iterations/neb0_image02_iter9_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:07:29
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 0.351 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 1.73
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.576 0.365 0.575- 68 1.49 67 1.49 29 1.73 28 1.75
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 0.347- 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- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.369 0.470- 14 1.73 16 1.75 15 1.76
29 0.611 0.384 0.663- 70 1.02 69 1.02 16 1.73
30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.72
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 0.569 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 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)
0.205061790 0.528745700 0.309831650
0.257050970 0.398604970 0.261011710
0.126842990 0.457466150 0.211096380
0.655092890 0.637054240 0.502795430
0.558532440 0.579410870 0.504132560
0.605167680 0.774242690 0.502742350
0.258993630 0.491775560 0.268118780
0.158364180 0.537212130 0.228850710
0.350533110 0.540989530 0.344114730
0.439628860 0.476411670 0.344770870
0.364898350 0.423865500 0.468542960
0.615604670 0.573253230 0.454953590
0.652756990 0.723757680 0.458048930
0.645883170 0.420651220 0.451266260
0.581129350 0.319127630 0.380847280
0.575821920 0.365083330 0.575294070
0.271608020 0.524824830 0.170270460
0.299039850 0.511970110 0.338958190
0.182867370 0.562962760 0.134565290
0.123054200 0.598372830 0.255799530
0.613286210 0.581576250 0.345311960
0.635358690 0.498528380 0.479228600
0.648417460 0.712988380 0.347479060
0.700325210 0.765157460 0.473613010
0.385258380 0.478047780 0.385690030
0.335708550 0.461579020 0.553918040
0.461611210 0.556079370 0.350987470
0.600634980 0.368532540 0.469716660
0.611209710 0.383938490 0.662902560
0.616023720 0.256577600 0.343571090
0.193490900 0.500099120 0.368277730
0.212951730 0.579549900 0.333981080
0.246109520 0.544947780 0.139453680
0.251906130 0.375549550 0.326800190
0.288769080 0.379502090 0.234271690
0.230291410 0.381453460 0.216336550
0.100336380 0.463697940 0.161028920
0.111310610 0.439743350 0.273302040
0.149273360 0.417678290 0.187478200
0.164392370 0.586126950 0.091376510
0.094671810 0.585981430 0.281860140
0.366864380 0.560901230 0.254280900
0.349353960 0.599736170 0.405093390
0.463664150 0.424060220 0.397403890
0.441775460 0.459124460 0.248106190
0.333389450 0.374676720 0.428252810
0.404328020 0.389549820 0.507799550
0.304109420 0.478102180 0.542977630
0.351693280 0.492018770 0.597879860
0.484509110 0.571124030 0.305109770
0.467453620 0.578360740 0.410809380
0.650984790 0.638651540 0.575895760
0.689173660 0.618373140 0.490379010
0.625634400 0.623906090 0.323444720
0.558651810 0.569492220 0.576227280
0.536524270 0.542450720 0.472275690
0.544084430 0.629355100 0.493166520
0.604402410 0.824648450 0.473292100
0.607209540 0.779746510 0.575687430
0.573097670 0.750068440 0.487516210
0.656476890 0.750396530 0.309534900
0.700705520 0.800155090 0.518238640
0.657465650 0.415596260 0.354561760
0.685123970 0.400279490 0.506163980
0.539280470 0.287308650 0.413773210
0.572869370 0.362128660 0.301336000
0.538728420 0.414518580 0.582230480
0.558745580 0.295683180 0.587702080
0.617701090 0.432563090 0.677845960
0.638179780 0.354793500 0.676051780
0.640644740 0.267623090 0.299372890
0.625582660 0.218792490 0.384801420
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)
0.20506179 0.52874570 0.30983165
0.25705097 0.39860497 0.26101171
0.12684299 0.45746615 0.21109638
0.65509289 0.63705424 0.50279543
0.55853244 0.57941087 0.50413256
0.60516768 0.77424269 0.50274235
0.25899363 0.49177556 0.26811878
0.15836418 0.53721213 0.22885071
0.35053311 0.54098953 0.34411473
0.43962886 0.47641167 0.34477087
0.36489835 0.42386550 0.46854296
0.61560467 0.57325323 0.45495359
0.65275699 0.72375768 0.45804893
0.64588317 0.42065122 0.45126626
0.58112935 0.31912763 0.38084728
0.57582192 0.36508333 0.57529407
0.27160802 0.52482483 0.17027046
0.29903985 0.51197011 0.33895819
0.18286737 0.56296276 0.13456529
0.12305420 0.59837283 0.25579953
0.61328621 0.58157625 0.34531196
0.63535869 0.49852838 0.47922860
0.64841746 0.71298838 0.34747906
0.70032521 0.76515746 0.47361301
0.38525838 0.47804778 0.38569003
0.33570855 0.46157902 0.55391804
0.46161121 0.55607937 0.35098747
0.60063498 0.36853254 0.46971666
0.61120971 0.38393849 0.66290256
0.61602372 0.25657760 0.34357109
0.19349090 0.50009912 0.36827773
0.21295173 0.57954990 0.33398108
0.24610952 0.54494778 0.13945368
0.25190613 0.37554955 0.32680019
0.28876908 0.37950209 0.23427169
0.23029141 0.38145346 0.21633655
0.10033638 0.46369794 0.16102892
0.11131061 0.43974335 0.27330204
0.14927336 0.41767829 0.18747820
0.16439237 0.58612695 0.09137651
0.09467181 0.58598143 0.28186014
0.36686438 0.56090123 0.25428090
0.34935396 0.59973617 0.40509339
0.46366415 0.42406022 0.39740389
0.44177546 0.45912446 0.24810619
0.33338945 0.37467672 0.42825281
0.40432802 0.38954982 0.50779955
0.30410942 0.47810218 0.54297763
0.35169328 0.49201877 0.59787986
0.48450911 0.57112403 0.30510977
0.46745362 0.57836074 0.41080938
0.65098479 0.63865154 0.57589576
0.68917366 0.61837314 0.49037901
0.62563440 0.62390609 0.32344472
0.55865181 0.56949222 0.57622728
0.53652427 0.54245072 0.47227569
0.54408443 0.62935510 0.49316652
0.60440241 0.82464845 0.47329210
0.60720954 0.77974651 0.57568743
0.57309767 0.75006844 0.48751621
0.65647689 0.75039653 0.30953490
0.70070552 0.80015509 0.51823864
0.65746565 0.41559626 0.35456176
0.68512397 0.40027949 0.50616398
0.53928047 0.28730865 0.41377321
0.57286937 0.36212866 0.30133600
0.53872842 0.41451858 0.58223048
0.55874558 0.29568318 0.58770208
0.61770109 0.43256309 0.67784596
0.63817978 0.35479350 0.67605178
0.64064474 0.26762309 0.29937289
0.62558266 0.21879249 0.38480142
position of ions in cartesian coordinates (Angst):
6.15185370 10.57491400 4.64747475
7.71152910 7.97209940 3.91517565
3.80528970 9.14932300 3.16644570
19.65278670 12.74108480 7.54193145
16.75597320 11.58821740 7.56198840
18.15503040 15.48485380 7.54113525
7.76980890 9.83551120 4.02178170
4.75092540 10.74424260 3.43276065
10.51599330 10.81979060 5.16172095
13.18886580 9.52823340 5.17156305
10.94695050 8.47731000 7.02814440
18.46814010 11.46506460 6.82430385
19.58270970 14.47515360 6.87073395
19.37649510 8.41302440 6.76899390
17.43388050 6.38255260 5.71270920
17.27465760 7.30166660 8.62941105
8.14824060 10.49649660 2.55405690
8.97119550 10.23940220 5.08437285
5.48602110 11.25925520 2.01847935
3.69162600 11.96745660 3.83699295
18.39858630 11.63152500 5.17967940
19.06076070 9.97056760 7.18842900
19.45252380 14.25976760 5.21218590
21.00975630 15.30314920 7.10419515
11.55775140 9.56095560 5.78535045
10.07125650 9.23158040 8.30877060
13.84833630 11.12158740 5.26481205
18.01904940 7.37065080 7.04574990
18.33629130 7.67876980 9.94353840
18.48071160 5.13155200 5.15356635
5.80472700 10.00198240 5.52416595
6.38855190 11.59099800 5.00971620
7.38328560 10.89895560 2.09180520
7.55718390 7.51099100 4.90200285
8.66307240 7.59004180 3.51407535
6.90874230 7.62906920 3.24504825
3.01009140 9.27395880 2.41543380
3.33931830 8.79486700 4.09953060
4.47820080 8.35356580 2.81217300
4.93177110 11.72253900 1.37064765
2.84015430 11.71962860 4.22790210
11.00593140 11.21802460 3.81421350
10.48061880 11.99472340 6.07640085
13.90992450 8.48120440 5.96105835
13.25326380 9.18248920 3.72159285
10.00168350 7.49353440 6.42379215
12.12984060 7.79099640 7.61699325
9.12328260 9.56204360 8.14466445
10.55079840 9.84037540 8.96819790
14.53527330 11.42248060 4.57664655
14.02360860 11.56721480 6.16214070
19.52954370 12.77303080 8.63843640
20.67520980 12.36746280 7.35568515
18.76903200 12.47812180 4.85167080
16.75955430 11.38984440 8.64340920
16.09572810 10.84901440 7.08413535
16.32253290 12.58710200 7.39749780
18.13207230 16.49296900 7.09938150
18.21628620 15.59493020 8.63531145
17.19293010 15.00136880 7.31274315
19.69430670 15.00793060 4.64302350
21.02116560 16.00310180 7.77357960
19.72396950 8.31192520 5.31842640
20.55371910 8.00558980 7.59245970
16.17841410 5.74617300 6.20659815
17.18608110 7.24257320 4.52004000
16.16185260 8.29037160 8.73345720
16.76236740 5.91366360 8.81553120
18.53103270 8.65126180 10.16768940
19.14539340 7.09587000 10.14077670
19.21934220 5.35246180 4.49059335
18.76747980 4.37584980 5.77202130
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2390
Maximum index for augmentation-charges 1428 (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) : 0.1448168E+04 (-0.4419397E+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 = 13994.29136137
-Hartree energ DENC = -19512.55954248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78914026
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00991673
eigenvalues EBANDS = -1103.21253066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.16829740 eV
energy without entropy = 1448.15838067 energy(sigma->0) = 1448.16499182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223666E+04 (-0.1146965E+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 = 13994.29136137
-Hartree energ DENC = -19512.55954248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78914026
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05769996
eigenvalues EBANDS = -2326.92643660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.50217469 eV
energy without entropy = 224.44447474 energy(sigma->0) = 224.48294137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873836E+03 (-0.5842595E+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 = 13994.29136137
-Hartree energ DENC = -19512.55954248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78914026
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03574344
eigenvalues EBANDS = -2914.28805769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.88140291 eV
energy without entropy = -362.91714636 energy(sigma->0) = -362.89331739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7059166E+02 (-0.7035545E+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 = 13994.29136137
-Hartree energ DENC = -19512.55954248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78914026
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03946778
eigenvalues EBANDS = -2984.88343769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47305857 eV
energy without entropy = -433.51252635 energy(sigma->0) = -433.48621450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584067E+01 (-0.1581489E+01)
number of electron 184.0000037 magnetization
augmentation part 8.2866713 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01
rms(prec ) = 0.44217E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -19512.55954248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78914026
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03968797
eigenvalues EBANDS = -2986.46772452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05712521 eV
energy without entropy = -435.09681318 energy(sigma->0) = -435.07035453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597491E+02 (-0.1480280E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3924245 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -19941.32936284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10145567
PAW double counting = 10123.11505084 -9977.62427304
entropy T*S EENTRO = 0.05098959
eigenvalues EBANDS = -2531.92913851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08221132 eV
energy without entropy = -389.13320091 energy(sigma->0) = -389.09920785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3477444E+01 (-0.1309417E+01)
number of electron 184.0000032 magnetization
augmentation part 6.1012918 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20084.06659365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31467663
PAW double counting = 15017.08462336 -14872.31596508
entropy T*S EENTRO = 0.04149229
eigenvalues EBANDS = -2393.19606798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60476746 eV
energy without entropy = -385.64625975 energy(sigma->0) = -385.61859822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1452322E+01 (-0.1992400E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1947520 magnetization
Broyden mixing:
rms(total) = 0.43490E+00 rms(broyden)= 0.43481E+00
rms(prec ) = 0.45524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.2238 1.0682 1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20157.34406678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32463725
PAW double counting = 17246.77810644 -17102.22127886
entropy T*S EENTRO = 0.04491154
eigenvalues EBANDS = -2322.26782209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15244553 eV
energy without entropy = -384.19735707 energy(sigma->0) = -384.16741605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5482005E+00 (-0.1507360E+00)
number of electron 184.0000033 magnetization
augmentation part 6.1749869 magnetization
Broyden mixing:
rms(total) = 0.14285E+00 rms(broyden)= 0.14263E+00
rms(prec ) = 0.16183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.3140 1.0600 1.0600 0.7641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20237.59134025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32197210
PAW double counting = 18852.24889866 -18707.98320896
entropy T*S EENTRO = 0.04064508
eigenvalues EBANDS = -2245.17427861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60424502 eV
energy without entropy = -383.64489010 energy(sigma->0) = -383.61779338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7002004E-01 (-0.4956490E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1577096 magnetization
Broyden mixing:
rms(total) = 0.10226E+00 rms(broyden)= 0.10207E+00
rms(prec ) = 0.11828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
2.3015 1.1460 0.9126 0.7420 0.7420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20257.18853898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97399673
PAW double counting = 19004.82194535 -18860.55051526
entropy T*S EENTRO = 0.03608163
eigenvalues EBANDS = -2226.16026141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53422498 eV
energy without entropy = -383.57030661 energy(sigma->0) = -383.54625219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2920568E-01 (-0.9443769E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1553167 magnetization
Broyden mixing:
rms(total) = 0.77548E-01 rms(broyden)= 0.77455E-01
rms(prec ) = 0.93886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.2535 1.3120 0.9341 0.9341 0.6346 0.6346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20265.77426638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12678047
PAW double counting = 19003.11203808 -18858.80664216
entropy T*S EENTRO = 0.04197785
eigenvalues EBANDS = -2217.73797413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50501930 eV
energy without entropy = -383.54699715 energy(sigma->0) = -383.51901191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1295662E-01 (-0.9085987E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1583855 magnetization
Broyden mixing:
rms(total) = 0.65311E-01 rms(broyden)= 0.65179E-01
rms(prec ) = 0.80726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1291
2.1616 1.7467 1.1053 1.1053 0.8278 0.4785 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20275.92489856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27679426
PAW double counting = 18982.29374569 -18837.94777299
entropy T*S EENTRO = 0.04609396
eigenvalues EBANDS = -2207.76909201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49206268 eV
energy without entropy = -383.53815664 energy(sigma->0) = -383.50742733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2626346E-01 (-0.2895040E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1570949 magnetization
Broyden mixing:
rms(total) = 0.58358E-01 rms(broyden)= 0.58315E-01
rms(prec ) = 0.71386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
2.2539 2.2539 1.1362 1.1362 0.8850 0.6207 0.6207 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20292.52188205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57675774
PAW double counting = 18980.27318499 -18835.88048220
entropy T*S EENTRO = 0.05238633
eigenvalues EBANDS = -2191.49883100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46579922 eV
energy without entropy = -383.51818555 energy(sigma->0) = -383.48326133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4122108E-02 (-0.3997662E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1527386 magnetization
Broyden mixing:
rms(total) = 0.79738E-01 rms(broyden)= 0.79477E-01
rms(prec ) = 0.90576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
2.3780 2.3780 1.0732 1.0732 0.9098 0.9098 0.4734 0.4734 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20305.27732426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77325327
PAW double counting = 18961.38625849 -18816.96501954
entropy T*S EENTRO = 0.04910595
eigenvalues EBANDS = -2178.96101799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46167711 eV
energy without entropy = -383.51078306 energy(sigma->0) = -383.47804576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6037889E-02 (-0.2183965E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1511326 magnetization
Broyden mixing:
rms(total) = 0.42095E-01 rms(broyden)= 0.41835E-01
rms(prec ) = 0.50747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.5010 2.5010 1.0587 1.0587 0.9679 0.9679 0.5919 0.5919 0.3594 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20311.52171035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87046341
PAW double counting = 18957.08164585 -18812.65201026
entropy T*S EENTRO = 0.05215197
eigenvalues EBANDS = -2172.81924680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45563922 eV
energy without entropy = -383.50779119 energy(sigma->0) = -383.47302321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2726369E-03 (-0.6911186E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1501672 magnetization
Broyden mixing:
rms(total) = 0.27294E-01 rms(broyden)= 0.27167E-01
rms(prec ) = 0.35266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
3.2130 2.5430 1.1869 1.1869 1.0120 1.0120 0.8375 0.5572 0.5572 0.3780
0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20319.10390694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97756376
PAW double counting = 18950.12296013 -18805.68320717
entropy T*S EENTRO = 0.05111441
eigenvalues EBANDS = -2165.35350301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45591186 eV
energy without entropy = -383.50702627 energy(sigma->0) = -383.47294999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5956149E-02 (-0.1140490E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1487562 magnetization
Broyden mixing:
rms(total) = 0.24472E-01 rms(broyden)= 0.24339E-01
rms(prec ) = 0.29683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
3.4164 2.4652 1.2243 1.2243 1.1589 1.0334 1.0334 0.6665 0.5435 0.5435
0.3824 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20331.07938740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11137371
PAW double counting = 18929.52142186 -18785.06419945
entropy T*S EENTRO = 0.04891858
eigenvalues EBANDS = -2153.53306227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46186801 eV
energy without entropy = -383.51078658 energy(sigma->0) = -383.47817420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8779462E-02 (-0.5175993E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1489882 magnetization
Broyden mixing:
rms(total) = 0.17479E-01 rms(broyden)= 0.17410E-01
rms(prec ) = 0.20657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
4.0334 2.4903 1.7479 1.4921 0.9788 0.9788 1.0092 1.0092 0.5614 0.5614
0.5171 0.3862 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20337.02093950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15976231
PAW double counting = 18927.57850122 -18783.12073480
entropy T*S EENTRO = 0.04893592
eigenvalues EBANDS = -2147.64923958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47064747 eV
energy without entropy = -383.51958338 energy(sigma->0) = -383.48695944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1231992E-01 (-0.2952158E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1495041 magnetization
Broyden mixing:
rms(total) = 0.24723E-01 rms(broyden)= 0.24677E-01
rms(prec ) = 0.27439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
4.8252 2.5020 2.0588 1.3232 1.1115 1.1115 0.9301 0.9301 0.9858 0.5397
0.5397 0.5540 0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20344.68321171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19487839
PAW double counting = 18916.59050898 -18772.12803826
entropy T*S EENTRO = 0.05041336
eigenvalues EBANDS = -2140.04058510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48296738 eV
energy without entropy = -383.53338074 energy(sigma->0) = -383.49977184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4970880E-02 (-0.1902744E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1491695 magnetization
Broyden mixing:
rms(total) = 0.69809E-02 rms(broyden)= 0.68334E-02
rms(prec ) = 0.80006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
5.5080 2.4297 2.4297 1.2453 1.2453 1.1189 0.9461 0.9461 0.7923 0.7923
0.5362 0.5362 0.5576 0.3866 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20347.48341145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20582465
PAW double counting = 18914.13370177 -18769.66989156
entropy T*S EENTRO = 0.04969108
eigenvalues EBANDS = -2137.25691971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48793826 eV
energy without entropy = -383.53762934 energy(sigma->0) = -383.50450196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4723118E-02 (-0.4884364E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1487133 magnetization
Broyden mixing:
rms(total) = 0.53503E-02 rms(broyden)= 0.53485E-02
rms(prec ) = 0.63134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
5.9371 2.6397 2.6397 1.4010 1.4010 1.0453 0.9663 0.9663 0.8524 0.8524
0.7956 0.5376 0.5376 0.6044 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20348.97745467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21003465
PAW double counting = 18917.70874023 -18773.24523639
entropy T*S EENTRO = 0.04963779
eigenvalues EBANDS = -2135.77144997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49266138 eV
energy without entropy = -383.54229918 energy(sigma->0) = -383.50920731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5661472E-02 (-0.3075967E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1484082 magnetization
Broyden mixing:
rms(total) = 0.31385E-02 rms(broyden)= 0.31350E-02
rms(prec ) = 0.38327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
6.7472 3.1465 2.4132 1.6208 1.6208 1.2579 0.9446 0.9446 0.8309 0.8309
0.8665 0.8665 0.5371 0.5371 0.5814 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20349.98522265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20569947
PAW double counting = 18924.10468660 -18779.64201905
entropy T*S EENTRO = 0.04955240
eigenvalues EBANDS = -2134.76408660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49832285 eV
energy without entropy = -383.54787526 energy(sigma->0) = -383.51484032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4336854E-02 (-0.2135969E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1484591 magnetization
Broyden mixing:
rms(total) = 0.17754E-02 rms(broyden)= 0.17655E-02
rms(prec ) = 0.21872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
7.2260 3.4606 2.3283 2.3283 1.2991 1.2991 1.1150 1.0133 1.0133 0.8716
0.8716 0.7869 0.7869 0.5374 0.5374 0.5875 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20350.59672164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19542008
PAW double counting = 18925.74028375 -18781.27655492
entropy T*S EENTRO = 0.04938147
eigenvalues EBANDS = -2134.14753541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50265971 eV
energy without entropy = -383.55204117 energy(sigma->0) = -383.51912020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2350887E-02 (-0.1108430E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1484823 magnetization
Broyden mixing:
rms(total) = 0.18134E-02 rms(broyden)= 0.18085E-02
rms(prec ) = 0.20924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
7.4873 3.7509 2.4002 2.4002 1.4000 1.4000 1.1293 1.0788 1.0788 0.8748
0.8748 0.8210 0.8210 0.7541 0.5373 0.5373 0.5919 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20350.83601123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19015927
PAW double counting = 18925.15914614 -18780.69487249
entropy T*S EENTRO = 0.04935965
eigenvalues EBANDS = -2133.90585890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50501060 eV
energy without entropy = -383.55437024 energy(sigma->0) = -383.52146381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1157578E-02 (-0.4593334E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1484395 magnetization
Broyden mixing:
rms(total) = 0.15920E-02 rms(broyden)= 0.15901E-02
rms(prec ) = 0.17909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
7.6377 4.1910 2.4354 2.4354 1.5303 1.5303 1.1023 1.1023 0.8784 0.8784
0.9666 0.9666 0.8447 0.8447 0.8511 0.5374 0.5374 0.5895 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20350.95724836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18887552
PAW double counting = 18924.80613400 -18780.34209034
entropy T*S EENTRO = 0.04940535
eigenvalues EBANDS = -2133.78431131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50616817 eV
energy without entropy = -383.55557352 energy(sigma->0) = -383.52263662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6380333E-03 (-0.2131510E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1484285 magnetization
Broyden mixing:
rms(total) = 0.66330E-03 rms(broyden)= 0.65883E-03
rms(prec ) = 0.78221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
8.2147 4.9071 2.5994 2.5994 1.6985 1.6985 0.8830 0.8830 1.0948 1.0948
1.0898 1.0898 0.8444 0.8444 0.9516 0.9184 0.5374 0.5374 0.5893 0.3869
0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20351.01090941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18824302
PAW double counting = 18925.25556190 -18780.79179921
entropy T*S EENTRO = 0.04944024
eigenvalues EBANDS = -2133.73040970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50680621 eV
energy without entropy = -383.55624645 energy(sigma->0) = -383.52328629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4643346E-03 (-0.2194373E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1484105 magnetization
Broyden mixing:
rms(total) = 0.62282E-03 rms(broyden)= 0.61935E-03
rms(prec ) = 0.69628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6244
8.3669 5.1899 2.8292 2.5589 1.9521 1.3757 1.3757 1.1011 1.1011 1.2262
0.8766 0.8766 0.8695 0.8695 0.9722 0.8786 0.8786 0.5374 0.5374 0.5892
0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20351.08381845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18818692
PAW double counting = 18924.95330062 -18780.48953692
entropy T*S EENTRO = 0.04943274
eigenvalues EBANDS = -2133.65790242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50727054 eV
energy without entropy = -383.55670328 energy(sigma->0) = -383.52374812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1374053E-03 (-0.3737794E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1483946 magnetization
Broyden mixing:
rms(total) = 0.33242E-03 rms(broyden)= 0.33024E-03
rms(prec ) = 0.38521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
8.4895 5.4087 2.9776 2.5213 1.8885 1.8885 1.2215 1.2215 1.1572 1.1572
1.0885 1.0885 0.8818 0.8818 0.8363 0.8363 0.8555 0.8555 0.5374 0.5374
0.5895 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20351.09331282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18798411
PAW double counting = 18924.57553932 -18780.11170025
entropy T*S EENTRO = 0.04943112
eigenvalues EBANDS = -2133.64841640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50740795 eV
energy without entropy = -383.55683907 energy(sigma->0) = -383.52388499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8338031E-04 (-0.2851667E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1484104 magnetization
Broyden mixing:
rms(total) = 0.26920E-03 rms(broyden)= 0.26892E-03
rms(prec ) = 0.30234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6616
8.5064 5.7832 3.1565 2.5481 2.0854 2.0854 1.1482 1.1482 1.2792 1.2387
1.2387 0.8802 0.8802 1.0154 1.0154 0.8503 0.8503 0.8656 0.8656 0.5374
0.5374 0.5894 0.3869 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20351.10271099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18787961
PAW double counting = 18924.55611856 -18780.09221980
entropy T*S EENTRO = 0.04943901
eigenvalues EBANDS = -2133.63906469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50749133 eV
energy without entropy = -383.55693034 energy(sigma->0) = -383.52397100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5684709E-04 (-0.1524713E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1484138 magnetization
Broyden mixing:
rms(total) = 0.13223E-03 rms(broyden)= 0.13112E-03
rms(prec ) = 0.15329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
8.6990 6.0497 3.5963 2.6354 2.4267 1.9997 1.4549 1.4549 1.1991 1.1991
1.0982 1.0982 0.8827 0.8827 0.9844 0.9844 0.8519 0.8519 0.8741 0.8741
0.5374 0.5374 0.3869 0.3869 0.5894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20351.11095249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18789178
PAW double counting = 18924.62981136 -18780.16593904
entropy T*S EENTRO = 0.04942963
eigenvalues EBANDS = -2133.63085638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50754817 eV
energy without entropy = -383.55697780 energy(sigma->0) = -383.52402472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3258259E-04 (-0.1382652E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1484162 magnetization
Broyden mixing:
rms(total) = 0.14762E-03 rms(broyden)= 0.14735E-03
rms(prec ) = 0.16299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
8.7213 6.4627 4.0003 2.7427 2.5135 1.9826 1.4904 1.4904 1.2043 1.2043
1.1501 1.1501 0.8804 0.8804 1.0623 1.0623 0.8518 0.8518 0.8791 0.8791
0.8296 0.5374 0.5374 0.3869 0.3869 0.5894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20351.11877222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18790165
PAW double counting = 18924.68814863 -18780.22430514
entropy T*S EENTRO = 0.04942917
eigenvalues EBANDS = -2133.62304981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50758076 eV
energy without entropy = -383.55700992 energy(sigma->0) = -383.52405715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1264374E-04 (-0.6180022E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1484094 magnetization
Broyden mixing:
rms(total) = 0.98824E-04 rms(broyden)= 0.98709E-04
rms(prec ) = 0.10810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7323
8.8083 6.7160 4.3364 2.5752 2.5752 2.0745 2.0745 1.1782 1.1782 1.2273
1.2273 1.2208 1.0902 1.0902 0.8811 0.8811 0.8513 0.8513 0.9153 0.9153
0.8331 0.8331 0.5374 0.5374 0.3869 0.3869 0.5894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20351.12324879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18796039
PAW double counting = 18924.69329085 -18780.22946749
entropy T*S EENTRO = 0.04943100
eigenvalues EBANDS = -2133.61862633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50759340 eV
energy without entropy = -383.55702440 energy(sigma->0) = -383.52407040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6060991E-05 (-0.2938891E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1484094 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13994.29136137
-Hartree energ DENC = -20351.12587336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18797197
PAW double counting = 18924.62800101 -18780.16417559
entropy T*S EENTRO = 0.04943130
eigenvalues EBANDS = -2133.61602177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50759946 eV
energy without entropy = -383.55703076 energy(sigma->0) = -383.52407656
--------------------------------------------------------------------------------------------------------
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 -57.5885 2 -57.4218 3 -57.9704 4 -57.6503 5 -57.5683
6 -58.0255 7 -93.0686 8 -93.5254 9 -93.0569 10 -92.7901
11 -92.7791 12 -93.1754 13 -93.5796 14 -93.1355 15 -92.8366
16 -92.8036 17 -79.3681 18 -79.7115 19 -80.4342 20 -80.2510
21 -79.5022 22 -79.8074 23 -80.4943 24 -80.3061 25 -71.9838
26 -72.2308 27 -72.2563 28 -71.9499 29 -72.1661 30 -72.3277
31 -41.7090 32 -41.6150 33 -43.4140 34 -41.2192 35 -41.1712
36 -41.2806 37 -41.7673 38 -41.8006 39 -41.7360 40 -44.7562
41 -44.6920 42 -39.7705 43 -39.7521 44 -39.7011 45 -39.7787
46 -39.7151 47 -39.8124 48 -42.9271 49 -42.9419 50 -42.9187
51 -42.9736 52 -41.7659 53 -41.6823 54 -43.5368 55 -41.3848
56 -41.3206 57 -41.4596 58 -41.8203 59 -41.8498 60 -41.7963
61 -44.8143 62 -44.7542 63 -39.9263 64 -39.8218 65 -39.8503
66 -39.8326 67 -39.7479 68 -39.8140 69 -42.9093 70 -42.9205
71 -43.0451 72 -43.0554
E-fermi : -5.1924 XC(G=0): -1.0365 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0602 2.00000
2 -25.0111 2.00000
3 -24.5207 2.00000
4 -24.4552 2.00000
5 -24.1542 2.00000
6 -24.0608 2.00000
7 -23.6453 2.00000
8 -23.5283 2.00000
9 -20.5276 2.00000
10 -20.5165 2.00000
11 -20.3276 2.00000
12 -20.3238 2.00000
13 -19.5730 2.00000
14 -19.5449 2.00000
15 -17.2968 2.00000
16 -17.2310 2.00000
17 -16.8051 2.00000
18 -16.7025 2.00000
19 -16.4001 2.00000
20 -16.2777 2.00000
21 -13.7128 2.00000
22 -13.5966 2.00000
23 -13.3719 2.00000
24 -13.2349 2.00000
25 -12.8146 2.00000
26 -12.7735 2.00000
27 -12.5670 2.00000
28 -12.5143 2.00000
29 -12.2706 2.00000
30 -12.1417 2.00000
31 -11.7033 2.00000
32 -11.6283 2.00000
33 -11.4506 2.00000
34 -11.3559 2.00000
35 -11.3126 2.00000
36 -11.3063 2.00000
37 -10.5625 2.00000
38 -10.5223 2.00000
39 -10.2455 2.00000
40 -10.1800 2.00000
41 -10.0098 2.00000
42 -9.9269 2.00000
43 -9.8549 2.00000
44 -9.7871 2.00000
45 -9.6659 2.00000
46 -9.6347 2.00000
47 -9.5551 2.00000
48 -9.4969 2.00000
49 -9.4569 2.00000
50 -9.3916 2.00000
51 -9.2759 2.00000
52 -9.1741 2.00000
53 -9.1550 2.00000
54 -9.0986 2.00000
55 -9.0828 2.00000
56 -8.9495 2.00000
57 -8.8021 2.00000
58 -8.7226 2.00000
59 -8.6447 2.00000
60 -8.6312 2.00000
61 -8.4774 2.00000
62 -8.4492 2.00000
63 -8.2277 2.00000
64 -8.1909 2.00000
65 -8.1080 2.00000
66 -8.0775 2.00000
67 -7.9312 2.00000
68 -7.9308 2.00000
69 -7.8570 2.00000
70 -7.7952 2.00000
71 -7.5439 2.00000
72 -7.4724 2.00000
73 -7.4332 2.00000
74 -7.3541 2.00000
75 -7.1982 2.00000
76 -7.1084 2.00000
77 -7.0759 2.00000
78 -7.0407 2.00000
79 -6.8743 2.00000
80 -6.8590 2.00000
81 -6.7688 2.00000
82 -6.7356 2.00000
83 -6.7095 2.00000
84 -6.5672 2.00000
85 -6.0992 2.00000
86 -6.0446 2.00000
87 -5.9574 2.00000
88 -5.9003 2.00001
89 -5.4015 2.05847
90 -5.3852 2.04191
91 -5.3570 1.99130
92 -5.3292 1.90832
93 -0.8344 -0.00000
94 -0.7667 -0.00000
95 -0.3741 -0.00000
96 -0.3367 -0.00000
97 -0.2049 -0.00000
98 -0.1086 -0.00000
99 -0.0583 -0.00000
100 -0.0378 -0.00000
101 0.1429 0.00000
102 0.2417 0.00000
103 0.2850 0.00000
104 0.3363 0.00000
105 0.3765 0.00000
106 0.4069 0.00000
107 0.5143 0.00000
108 0.5233 0.00000
109 0.5457 0.00000
110 0.6036 0.00000
111 0.6379 0.00000
112 0.6619 0.00000
113 0.6749 0.00000
114 0.7006 0.00000
115 0.7517 0.00000
116 0.7663 0.00000
117 0.8006 0.00000
118 0.8176 0.00000
119 0.8319 0.00000
120 0.8463 0.00000
121 0.9062 0.00000
122 0.9204 0.00000
123 0.9234 0.00000
124 1.0393 0.00000
125 1.0507 0.00000
126 1.0825 0.00000
127 1.0974 0.00000
128 1.1121 0.00000
129 1.1475 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 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -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 -0.005 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
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.034 -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 0.006 -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 5045.51428 3707.71269 5241.05150 606.83874 -453.80327 1364.57957
Hartree 7036.86045 5837.11144 7477.15575 508.43173 -380.71464 1321.85093
E(xc) -723.84162 -724.07743 -723.89216 0.28576 -0.29501 -0.08218
Local -14074.20989-11533.80676-14685.20578 -1107.22773 812.77173 -2688.57577
n-local -65.35004 -63.01054 -64.64749 -0.15323 -0.35449 -1.68324
augment 10.97280 10.21030 10.06908 -0.35764 1.47153 -0.02829
Kinetic 2746.20926 2742.17243 2721.56156 -7.69855 20.85330 3.60321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0820168 -10.9251225 -11.1447893 0.1190743 -0.0708403 -0.3357837
in kB -1.9728173 -1.9448871 -1.9839921 0.0211976 -0.0126110 -0.0597761
external PRESSURE = -1.9672322 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.949E+02 -.310E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.112E+01 0.136E+01 0.330E+01 0.302E-04 -.155E-04 0.104E-03
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.312E+00 -.306E+01 -.257E+00 0.648E-04 -.411E-04 0.400E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.244E+00 -.969E-05 0.103E-04 0.122E-04
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0.832E+02 -.549E+02 -.884E+02 -.803E+02 0.543E+02 0.872E+02 -.284E+01 0.581E+00 0.124E+01 -.108E-03 0.996E-04 -.111E-04
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.620E+02 -.222E+01 0.166E+01 0.125E+01 -.358E-04 -.478E-04 0.569E-04
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0.575E+02 0.967E+02 0.862E+02 -.593E+02 -.972E+02 -.879E+02 0.178E+01 0.618E+00 0.180E+01 -.138E-03 -.305E-04 -.128E-03
0.806E+02 0.108E+03 -.100E+03 -.820E+02 -.108E+03 0.102E+03 0.153E+01 0.271E+00 -.136E+01 -.330E-03 -.766E-04 -.225E-03
-.911E+02 -.651E+02 0.260E+03 0.127E+03 0.624E+02 -.270E+03 -.360E+02 0.271E+01 0.104E+02 0.145E-03 -.629E-04 0.208E-05
0.689E+02 -.556E+02 -.104E+03 -.757E+02 0.527E+02 0.121E+03 0.683E+01 0.295E+01 -.176E+02 0.160E-03 -.582E-04 0.196E-03
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.882E+01 -.165E+01 0.310E-04 -.698E-04 -.297E-04
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.857E+01 0.475E-04 0.267E-04 0.114E-03
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0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.262E-05 -.427E-06 0.360E-04
0.822E+01 -.737E+02 -.428E+02 -.708E+01 0.786E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 0.674E-05 -.130E-05 0.306E-04
0.445E+02 -.464E+02 0.774E+02 -.507E+02 0.497E+02 -.814E+02 0.614E+01 -.335E+01 0.396E+01 0.361E-04 -.186E-04 0.345E-05
0.256E+02 0.631E+02 -.495E+02 -.263E+02 -.654E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 0.218E-04 -.443E-05 0.127E-04
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0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.110E-05 0.272E-05 -.548E-05
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.168E-05 0.492E-05 0.201E-04
0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.685E-05 -.127E-05 -.256E-05
0.634E+02 -.602E+02 0.932E+02 -.680E+02 0.643E+02 -.989E+02 0.457E+01 -.402E+01 0.565E+01 -.233E-05 -.617E-05 -.181E-04
0.112E+03 0.349E+00 -.449E+02 -.120E+03 -.222E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.655E-04 0.141E-04 -.335E-05
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0.700E+01 -.626E+02 -.270E+02 -.706E+01 0.651E+02 0.289E+02 0.648E-01 -.246E+01 -.190E+01 0.763E-05 -.262E-04 0.153E-04
-.154E+02 0.411E+02 -.855E+01 0.169E+02 -.432E+02 0.101E+02 -.149E+01 0.214E+01 -.160E+01 -.455E-04 0.171E-04 -.124E-04
-.812E+01 0.226E+02 0.557E+02 0.824E+01 -.234E+02 -.587E+02 -.121E+00 0.730E+00 0.300E+01 -.105E-04 0.176E-04 0.240E-04
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.268E+00 0.194E+01 0.204E+01 0.124E+01 0.853E-05 0.285E-04 0.371E-04
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.147E+01 -.124E+01 -.580E-04 0.316E-04 -.347E-05
0.853E+02 -.193E+02 -.260E+02 -.921E+02 0.215E+02 0.249E+02 0.675E+01 -.225E+01 0.112E+01 0.184E-03 -.632E-04 0.327E-04
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.830E+02 -.338E+01 -.421E+01 -.473E+01 -.946E-04 -.115E-03 -.133E-03
-.436E+02 -.387E+02 0.678E+02 0.484E+02 0.409E+02 -.727E+02 -.479E+01 -.217E+01 0.491E+01 -.570E-04 -.109E-04 0.999E-05
-.344E+01 -.541E+02 -.595E+02 0.459E+01 0.573E+02 0.659E+02 -.117E+01 -.322E+01 -.633E+01 -.508E-04 -.196E-04 -.314E-04
-.199E+02 -.102E+02 -.856E+02 0.193E+02 0.103E+02 0.909E+02 0.546E+00 -.108E+00 -.523E+01 -.466E-05 0.210E-04 0.898E-05
-.931E+02 0.162E+02 -.781E+01 0.980E+02 -.180E+02 0.696E+01 -.490E+01 0.181E+01 0.842E+00 -.634E-06 0.757E-05 -.118E-04
-.356E+02 -.623E+02 0.743E+02 0.386E+02 0.692E+02 -.772E+02 -.298E+01 -.687E+01 0.289E+01 0.101E-04 0.234E-04 -.327E-04
0.154E+02 -.369E+01 -.806E+02 -.154E+02 0.269E+01 0.859E+02 0.330E-01 0.998E+00 -.530E+01 -.339E-04 0.302E-04 0.223E-04
0.442E+02 0.251E+02 0.651E+01 -.475E+02 -.288E+02 -.885E+01 0.325E+01 0.365E+01 0.234E+01 -.534E-04 0.804E-05 -.195E-04
0.414E+02 -.642E+02 -.975E+01 -.435E+02 0.690E+02 0.897E+01 0.213E+01 -.481E+01 0.784E+00 -.339E-04 0.224E-04 0.161E-05
0.113E+02 -.817E+02 0.140E+02 -.115E+02 0.867E+02 -.161E+02 0.169E+00 -.493E+01 0.214E+01 -.828E-05 -.317E-04 0.159E-04
0.449E+01 -.351E+02 -.734E+02 -.426E+01 0.357E+02 0.788E+02 -.229E+00 -.555E+00 -.532E+01 -.107E-04 -.102E-04 0.238E-04
0.623E+02 -.143E+02 -.393E+00 -.670E+02 0.120E+02 -.710E+00 0.474E+01 0.232E+01 0.111E+01 -.550E-05 -.660E-05 0.128E-04
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.949E+02 -.916E+02 -.206E+01 -.626E+01 0.503E+01 0.908E-05 0.415E-05 -.388E-04
-.370E+02 -.902E+02 -.711E+02 0.373E+02 0.963E+02 0.768E+02 -.347E+00 -.606E+01 -.570E+01 -.632E-05 -.757E-04 -.412E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.732E+00 0.155E+00 0.298E+01 0.310E-04 0.964E-05 -.262E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.242E+01 0.836E+00 -.170E+01 0.559E-04 0.197E-05 -.443E-04
0.379E+02 0.429E+02 -.403E+00 -.405E+02 -.442E+02 0.139E+01 0.263E+01 0.133E+01 -.980E+00 -.441E-04 -.115E-04 -.182E-04
0.765E+01 0.866E+00 0.517E+02 -.819E+01 0.913E+00 -.542E+02 0.545E+00 -.179E+01 0.248E+01 -.203E-04 0.737E-05 -.226E-04
0.385E+02 -.324E+01 -.271E+02 -.408E+02 0.526E+01 0.273E+02 0.231E+01 -.202E+01 -.221E+00 -.900E-04 0.301E-04 -.313E-04
0.191E+02 0.565E+02 -.249E+02 -.202E+02 -.594E+02 0.253E+02 0.109E+01 0.286E+01 -.417E+00 -.534E-04 -.520E-04 -.419E-04
-.275E+02 -.580E+02 -.548E+02 0.288E+02 0.649E+02 0.564E+02 -.131E+01 -.687E+01 -.167E+01 0.355E-04 0.179E-03 0.299E-04
-.751E+02 0.572E+02 -.446E+02 0.808E+02 -.613E+02 0.461E+02 -.567E+01 0.416E+01 -.148E+01 0.149E-03 -.938E-04 0.125E-04
-.699E+02 0.115E+02 0.647E+02 0.751E+02 -.994E+01 -.695E+02 -.516E+01 -.153E+01 0.478E+01 0.543E-04 0.261E-04 -.313E-04
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.374E+02 -.195E+01 0.538E+01 -.431E+01 0.210E-04 -.314E-04 0.326E-04
-----------------------------------------------------------------------------------------------
0.394E+02 -.591E+02 -.327E+02 0.206E-12 -.114E-12 -.128E-12 -.394E+02 0.591E+02 0.328E+02 0.183E-03 0.132E-03 -.547E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15185 10.57491 4.64747 0.009338 -0.002805 -0.008219
7.71153 7.97210 3.91518 0.007945 -0.017400 0.005425
3.80529 9.14932 3.16645 0.003528 0.002902 0.002798
19.65279 12.74108 7.54193 0.005716 0.029499 0.012998
16.75597 11.58822 7.56199 0.008622 0.010570 -0.013007
18.15503 15.48485 7.54114 -0.005109 -0.008949 -0.001162
7.76981 9.83551 4.02178 0.015363 -0.007687 -0.022738
4.75093 10.74424 3.43276 0.000943 -0.008605 0.006843
10.51599 10.81979 5.16172 -0.039412 -0.045237 -0.007939
13.18887 9.52823 5.17156 0.019582 -0.006233 0.016817
10.94695 8.47731 7.02814 -0.019477 -0.017203 -0.017970
18.46814 11.46506 6.82430 0.011035 -0.006611 0.006923
19.58271 14.47515 6.87073 -0.039278 -0.018849 -0.037966
19.37650 8.41302 6.76899 0.078907 0.025858 0.057958
17.43388 6.38255 5.71271 -0.046003 0.107679 0.054177
17.27466 7.30167 8.62941 0.130876 0.056934 0.344705
8.14824 10.49650 2.55406 0.004452 -0.006137 0.000836
8.97120 10.23940 5.08437 0.013701 0.011330 0.005321
5.48602 11.25926 2.01848 -0.005805 0.003677 -0.013160
3.69163 11.96746 3.83699 -0.006927 0.001670 0.005964
18.39859 11.63152 5.17968 -0.012463 -0.000401 0.003399
19.06076 9.97057 7.18843 -0.004849 0.010701 -0.012624
19.45252 14.25977 5.21219 0.007181 0.016398 0.017645
21.00976 15.30315 7.10420 0.022650 -0.006060 -0.018348
11.55775 9.56096 5.78535 -0.015749 -0.000544 0.016848
10.07126 9.23158 8.30877 0.009519 0.002593 0.007650
13.84834 11.12159 5.26481 0.020597 0.023934 -0.020067
18.01905 7.37065 7.04575 -0.011428 -0.080656 -0.224168
18.33629 7.67877 9.94354 -0.172838 -0.038154 -0.167056
18.48071 5.13155 5.15357 0.033849 -0.063699 -0.004124
5.80473 10.00198 5.52417 -0.007250 -0.000398 0.010037
6.38855 11.59100 5.00972 -0.002267 0.011650 0.001591
7.38329 10.89896 2.09181 -0.002944 0.000435 -0.002424
7.55718 7.51099 4.90200 -0.005538 -0.003952 0.010138
8.66307 7.59004 3.51408 -0.006726 0.009330 0.002419
6.90874 7.62907 3.24505 -0.007560 0.004537 -0.005311
3.01009 9.27396 2.41543 -0.000880 -0.001308 -0.000115
3.33932 8.79487 4.09953 -0.002855 0.000536 -0.005219
4.47820 8.35357 2.81217 -0.007156 0.002153 0.001560
4.93177 11.72254 1.37065 -0.002198 -0.000282 0.001922
2.84015 11.71963 4.22790 0.000625 -0.001209 0.001806
11.00593 11.21802 3.81421 0.013661 0.012852 -0.020352
10.48062 11.99472 6.07640 0.001544 0.029399 0.024227
13.90992 8.48120 5.96106 -0.000918 -0.007719 -0.003374
13.25326 9.18249 3.72159 -0.003419 -0.011375 -0.029112
10.00168 7.49353 6.42379 0.015074 0.010997 0.002155
12.12984 7.79100 7.61699 0.008638 0.001218 0.001575
9.12328 9.56204 8.14466 -0.016121 -0.003297 -0.011129
10.55080 9.84038 8.96820 0.002343 0.005377 0.006708
14.53527 11.42248 4.57665 -0.003216 -0.011972 -0.013702
14.02361 11.56721 6.16214 -0.014659 -0.000917 0.017291
19.52954 12.77303 8.63844 0.001693 -0.003655 -0.005077
20.67521 12.36746 7.35569 0.011080 -0.002761 -0.005392
18.76903 12.47812 4.85167 -0.002348 -0.001975 0.003750
16.75955 11.38984 8.64341 -0.000356 -0.000196 0.027874
16.09573 10.84901 7.08414 -0.001425 -0.013960 0.005809
16.32253 12.58710 7.39750 0.001048 -0.001732 0.003771
18.13207 16.49297 7.09938 0.002377 0.003560 0.002001
18.21629 15.59493 8.63531 -0.000986 0.006163 -0.000606
17.19293 15.00137 7.31274 0.007006 0.004395 0.003879
19.69431 15.00793 4.64302 -0.002494 -0.013627 0.009725
21.02117 16.00310 7.77358 0.000340 0.022692 0.019193
19.72397 8.31193 5.31843 -0.009837 -0.004070 -0.004126
20.55372 8.00559 7.59246 -0.019839 0.007798 -0.021258
16.17841 5.74617 6.20660 0.011745 0.006582 0.001833
17.18608 7.24257 4.52004 0.010499 -0.007799 0.021005
16.16185 8.29037 8.73346 -0.021469 -0.000109 -0.007067
16.76237 5.91366 8.81553 -0.005494 -0.011860 -0.013642
18.53103 8.65126 10.16769 0.007022 -0.003614 -0.002158
19.14539 7.09587 10.14078 0.026285 -0.003937 0.003055
19.21934 5.35246 4.49059 0.011189 0.005478 -0.020856
18.76748 4.37585 5.77202 -0.008681 -0.001942 -0.010166
-----------------------------------------------------------------------------------
total drift: -0.013877 -0.017975 0.027358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5075994608 eV
energy without entropy= -383.5570307635 energy(sigma->0) = -383.52407656
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.493 0.013 2.178
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 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.905
10 0.679 0.985 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.948
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 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 2.977 0.005 4.216
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.236 0.014 3.213
28 0.975 2.198 0.006 3.178
29 0.961 2.236 0.014 3.212
30 0.964 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
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 0.166
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 91.91
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 719.845
User time (sec): 640.610
System time (sec): 79.235
Elapsed time (sec): 722.139
Maximum memory used (kb): 1304976.
Average memory used (kb): N/A
Minor page faults: 375351
Major page faults: 0
Voluntary context switches: 13614