./iterations/neb0_image02_iter6_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:30:28
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- 58 1.10 60 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 1.73 28 1.76
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 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- 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 0.470- 14 1.73 15 1.76 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 0.344- 72 1.02 71 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 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 0.484 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.536 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205079950 0.528717440 0.309848750
0.257049070 0.398574200 0.260999000
0.126850620 0.457480210 0.211094730
0.655100100 0.637070660 0.502810960
0.558517860 0.579399160 0.504059470
0.605167130 0.774229070 0.502720540
0.259001850 0.491749210 0.268054670
0.158372850 0.537219380 0.228862210
0.350503810 0.540967930 0.344085090
0.439653070 0.476452100 0.344813250
0.364873220 0.423829060 0.468530150
0.615612410 0.573254820 0.454943020
0.652763050 0.723764980 0.458047190
0.645900740 0.420650270 0.451292190
0.581070700 0.319205070 0.380882450
0.575905060 0.365127310 0.575662590
0.271633570 0.524890910 0.170260750
0.299014690 0.511984970 0.338998070
0.182877590 0.562993570 0.134563970
0.123043570 0.598377550 0.255754550
0.613314110 0.581546030 0.345296850
0.635323050 0.498522580 0.479202540
0.648413880 0.712994320 0.347494970
0.700344430 0.765118100 0.473635780
0.385244070 0.478023240 0.385687900
0.335722400 0.461621920 0.553919090
0.461626140 0.556130630 0.350994000
0.600603330 0.368491290 0.469554820
0.611162230 0.383935870 0.662905590
0.616052370 0.256560380 0.343635670
0.193483720 0.500102740 0.368312480
0.212927820 0.579537990 0.334016860
0.246093050 0.544937190 0.139490490
0.251905290 0.375575950 0.326837070
0.288781610 0.379527470 0.234225160
0.230289470 0.381444440 0.216308520
0.100338190 0.463674980 0.161041560
0.111319690 0.439734820 0.273286380
0.149271680 0.417685550 0.187474070
0.164407010 0.586121360 0.091362670
0.094673380 0.585999710 0.281831060
0.366868120 0.560893490 0.254211680
0.349350010 0.599754740 0.405115100
0.463673020 0.424056440 0.397446410
0.441773140 0.459142210 0.248089920
0.333367240 0.374658010 0.428244160
0.404311980 0.389568330 0.507805550
0.304101360 0.478108290 0.542977080
0.351719710 0.492009360 0.597903260
0.484499640 0.571123510 0.305066580
0.467462200 0.578354670 0.410931800
0.650973240 0.638651440 0.575925150
0.689163860 0.618328740 0.490391340
0.625644870 0.623922890 0.323450050
0.558673790 0.569465160 0.576132670
0.536476490 0.542464010 0.472221330
0.544085810 0.629378540 0.493145530
0.604409050 0.824635580 0.473315120
0.607218710 0.779730690 0.575659280
0.573094300 0.750044360 0.487507440
0.656473050 0.750397440 0.309556140
0.700708440 0.800153150 0.518262270
0.657468700 0.415590720 0.354561610
0.685114640 0.400268800 0.506123440
0.539270770 0.287260460 0.413782160
0.572871040 0.362118040 0.301326590
0.538733600 0.414541550 0.582150700
0.558724700 0.295722510 0.587653880
0.617706560 0.432520630 0.677830290
0.638157630 0.354799570 0.675997520
0.640682190 0.267619810 0.299376910
0.625612190 0.218795340 0.384850090
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)
0.20507995 0.52871744 0.30984875
0.25704907 0.39857420 0.26099900
0.12685062 0.45748021 0.21109473
0.65510010 0.63707066 0.50281096
0.55851786 0.57939916 0.50405947
0.60516713 0.77422907 0.50272054
0.25900185 0.49174921 0.26805467
0.15837285 0.53721938 0.22886221
0.35050381 0.54096793 0.34408509
0.43965307 0.47645210 0.34481325
0.36487322 0.42382906 0.46853015
0.61561241 0.57325482 0.45494302
0.65276305 0.72376498 0.45804719
0.64590074 0.42065027 0.45129219
0.58107070 0.31920507 0.38088245
0.57590506 0.36512731 0.57566259
0.27163357 0.52489091 0.17026075
0.29901469 0.51198497 0.33899807
0.18287759 0.56299357 0.13456397
0.12304357 0.59837755 0.25575455
0.61331411 0.58154603 0.34529685
0.63532305 0.49852258 0.47920254
0.64841388 0.71299432 0.34749497
0.70034443 0.76511810 0.47363578
0.38524407 0.47802324 0.38568790
0.33572240 0.46162192 0.55391909
0.46162614 0.55613063 0.35099400
0.60060333 0.36849129 0.46955482
0.61116223 0.38393587 0.66290559
0.61605237 0.25656038 0.34363567
0.19348372 0.50010274 0.36831248
0.21292782 0.57953799 0.33401686
0.24609305 0.54493719 0.13949049
0.25190529 0.37557595 0.32683707
0.28878161 0.37952747 0.23422516
0.23028947 0.38144444 0.21630852
0.10033819 0.46367498 0.16104156
0.11131969 0.43973482 0.27328638
0.14927168 0.41768555 0.18747407
0.16440701 0.58612136 0.09136267
0.09467338 0.58599971 0.28183106
0.36686812 0.56089349 0.25421168
0.34935001 0.59975474 0.40511510
0.46367302 0.42405644 0.39744641
0.44177314 0.45914221 0.24808992
0.33336724 0.37465801 0.42824416
0.40431198 0.38956833 0.50780555
0.30410136 0.47810829 0.54297708
0.35171971 0.49200936 0.59790326
0.48449964 0.57112351 0.30506658
0.46746220 0.57835467 0.41093180
0.65097324 0.63865144 0.57592515
0.68916386 0.61832874 0.49039134
0.62564487 0.62392289 0.32345005
0.55867379 0.56946516 0.57613267
0.53647649 0.54246401 0.47222133
0.54408581 0.62937854 0.49314553
0.60440905 0.82463558 0.47331512
0.60721871 0.77973069 0.57565928
0.57309430 0.75004436 0.48750744
0.65647305 0.75039744 0.30955614
0.70070844 0.80015315 0.51826227
0.65746870 0.41559072 0.35456161
0.68511464 0.40026880 0.50612344
0.53927077 0.28726046 0.41378216
0.57287104 0.36211804 0.30132659
0.53873360 0.41454155 0.58215070
0.55872470 0.29572251 0.58765388
0.61770656 0.43252063 0.67783029
0.63815763 0.35479957 0.67599752
0.64068219 0.26761981 0.29937691
0.62561219 0.21879534 0.38485009
position of ions in cartesian coordinates (Angst):
6.15239850 10.57434880 4.64773125
7.71147210 7.97148400 3.91498500
3.80551860 9.14960420 3.16642095
19.65300300 12.74141320 7.54216440
16.75553580 11.58798320 7.56089205
18.15501390 15.48458140 7.54080810
7.77005550 9.83498420 4.02082005
4.75118550 10.74438760 3.43293315
10.51511430 10.81935860 5.16127635
13.18959210 9.52904200 5.17219875
10.94619660 8.47658120 7.02795225
18.46837230 11.46509640 6.82414530
19.58289150 14.47529960 6.87070785
19.37702220 8.41300540 6.76938285
17.43212100 6.38410140 5.71323675
17.27715180 7.30254620 8.63493885
8.14900710 10.49781820 2.55391125
8.97044070 10.23969940 5.08497105
5.48632770 11.25987140 2.01845955
3.69130710 11.96755100 3.83631825
18.39942330 11.63092060 5.17945275
19.05969150 9.97045160 7.18803810
19.45241640 14.25988640 5.21242455
21.01033290 15.30236200 7.10453670
11.55732210 9.56046480 5.78531850
10.07167200 9.23243840 8.30878635
13.84878420 11.12261260 5.26491000
18.01809990 7.36982580 7.04332230
18.33486690 7.67871740 9.94358385
18.48157110 5.13120760 5.15453505
5.80451160 10.00205480 5.52468720
6.38783460 11.59075980 5.01025290
7.38279150 10.89874380 2.09235735
7.55715870 7.51151900 4.90255605
8.66344830 7.59054940 3.51337740
6.90868410 7.62888880 3.24462780
3.01014570 9.27349960 2.41562340
3.33959070 8.79469640 4.09929570
4.47815040 8.35371100 2.81211105
4.93221030 11.72242720 1.37044005
2.84020140 11.71999420 4.22746590
11.00604360 11.21786980 3.81317520
10.48050030 11.99509480 6.07672650
13.91019060 8.48112880 5.96169615
13.25319420 9.18284420 3.72134880
10.00101720 7.49316020 6.42366240
12.12935940 7.79136660 7.61708325
9.12304080 9.56216580 8.14465620
10.55159130 9.84018720 8.96854890
14.53498920 11.42247020 4.57599870
14.02386600 11.56709340 6.16397700
19.52919720 12.77302880 8.63887725
20.67491580 12.36657480 7.35587010
18.76934610 12.47845780 4.85175075
16.76021370 11.38930320 8.64199005
16.09429470 10.84928020 7.08331995
16.32257430 12.58757080 7.39718295
18.13227150 16.49271160 7.09972680
18.21656130 15.59461380 8.63488920
17.19282900 15.00088720 7.31261160
19.69419150 15.00794880 4.64334210
21.02125320 16.00306300 7.77393405
19.72406100 8.31181440 5.31842415
20.55343920 8.00537600 7.59185160
16.17812310 5.74520920 6.20673240
17.18613120 7.24236080 4.51989885
16.16200800 8.29083100 8.73226050
16.76174100 5.91445020 8.81480820
18.53119680 8.65041260 10.16745435
19.14472890 7.09599140 10.13996280
19.22046570 5.35239620 4.49065365
18.76836570 4.37590680 5.77275135
--------------------------------------------------------------------------------------------------------
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 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) : 0.1448060E+04 (-0.4419316E+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 = 13993.53691467
-Hartree energ DENC = -19511.97216797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78026924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00875427
eigenvalues EBANDS = -1103.14324436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.06047803 eV
energy without entropy = 1448.05172377 energy(sigma->0) = 1448.05755994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223594E+04 (-0.1146959E+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 = 13993.53691467
-Hartree energ DENC = -19511.97216797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78026924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05717183
eigenvalues EBANDS = -2326.78533360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.46680636 eV
energy without entropy = 224.40963453 energy(sigma->0) = 224.44774908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873195E+03 (-0.5841881E+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 = 13993.53691467
-Hartree energ DENC = -19511.97216797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78026924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03520225
eigenvalues EBANDS = -2914.08285060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85268023 eV
energy without entropy = -362.88788248 energy(sigma->0) = -362.86441431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7060882E+02 (-0.7037134E+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 = 13993.53691467
-Hartree energ DENC = -19511.97216797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78026924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03932258
eigenvalues EBANDS = -2984.69579122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46150051 eV
energy without entropy = -433.50082310 energy(sigma->0) = -433.47460804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584176E+01 (-0.1581586E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2860138 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -19511.97216797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78026924
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03953939
eigenvalues EBANDS = -2986.28018387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04567634 eV
energy without entropy = -435.08521574 energy(sigma->0) = -435.05885614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596047E+02 (-0.1480126E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3918218 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= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -19940.68989537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08905327
PAW double counting = 10121.96308142 -9976.47120398
entropy T*S EENTRO = 0.04999011
eigenvalues EBANDS = -2531.80485060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08520487 eV
energy without entropy = -389.13519498 energy(sigma->0) = -389.10186824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468666E+01 (-0.1332800E+01)
number of electron 184.0000030 magnetization
augmentation part 6.1006519 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20083.46732931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29869427
PAW double counting = 15013.49840188 -14868.72757553
entropy T*S EENTRO = 0.03232181
eigenvalues EBANDS = -2393.02967272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61653933 eV
energy without entropy = -385.64886114 energy(sigma->0) = -385.62731327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1479895E+01 (-0.1977481E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1955941 magnetization
Broyden mixing:
rms(total) = 0.42781E+00 rms(broyden)= 0.42774E+00
rms(prec ) = 0.44698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.2710 1.0738 1.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20156.88852133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30322754
PAW double counting = 17241.01894374 -17096.45958490
entropy T*S EENTRO = 0.04996021
eigenvalues EBANDS = -2321.93928958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13664406 eV
energy without entropy = -384.18660427 energy(sigma->0) = -384.15329746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5462670E+00 (-0.8197911E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1676115 magnetization
Broyden mixing:
rms(total) = 0.12600E+00 rms(broyden)= 0.12578E+00
rms(prec ) = 0.14641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
2.3280 1.0683 1.0683 0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20239.63900558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47886942
PAW double counting = 18915.26019915 -18771.00620851
entropy T*S EENTRO = 0.04221351
eigenvalues EBANDS = -2242.50506526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59037702 eV
energy without entropy = -383.63259053 energy(sigma->0) = -383.60444819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5424366E-01 (-0.4545374E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1564937 magnetization
Broyden mixing:
rms(total) = 0.12225E+00 rms(broyden)= 0.12199E+00
rms(prec ) = 0.14038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
2.2895 1.1981 0.9410 0.9410 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20256.67122476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98075565
PAW double counting = 19006.47469298 -18862.20105843
entropy T*S EENTRO = 0.04925841
eigenvalues EBANDS = -2225.94717747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53613336 eV
energy without entropy = -383.58539176 energy(sigma->0) = -383.55255283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3543495E-01 (-0.7782171E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1573052 magnetization
Broyden mixing:
rms(total) = 0.72321E-01 rms(broyden)= 0.72094E-01
rms(prec ) = 0.88389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
2.2194 1.4659 1.0477 1.0477 0.7047 0.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20264.15634775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08055745
PAW double counting = 18985.85058741 -18841.54135592
entropy T*S EENTRO = 0.05122135
eigenvalues EBANDS = -2218.56398122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50069841 eV
energy without entropy = -383.55191976 energy(sigma->0) = -383.51777219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2166676E-01 (-0.2453592E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1566644 magnetization
Broyden mixing:
rms(total) = 0.58529E-01 rms(broyden)= 0.58474E-01
rms(prec ) = 0.73202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
2.0253 2.0253 1.0726 1.0726 0.6876 0.6876 0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20278.48989126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32691485
PAW double counting = 18974.61252486 -18830.25095706
entropy T*S EENTRO = 0.05083253
eigenvalues EBANDS = -2204.50707584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47903165 eV
energy without entropy = -383.52986417 energy(sigma->0) = -383.49597582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1322260E-01 (-0.4004990E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1535930 magnetization
Broyden mixing:
rms(total) = 0.49281E-01 rms(broyden)= 0.49133E-01
rms(prec ) = 0.61980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
2.3146 2.3146 1.1085 1.1085 0.8241 0.5643 0.5643 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20291.20234043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55809931
PAW double counting = 18972.85035372 -18828.45848072
entropy T*S EENTRO = 0.04894162
eigenvalues EBANDS = -2192.04100282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46580905 eV
energy without entropy = -383.51475067 energy(sigma->0) = -383.48212292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9790320E-02 (-0.1206905E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1519334 magnetization
Broyden mixing:
rms(total) = 0.27951E-01 rms(broyden)= 0.27848E-01
rms(prec ) = 0.38788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
2.6615 2.6615 1.1168 1.1168 1.0455 0.6500 0.6500 0.3690 0.3690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20305.64584916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79579422
PAW double counting = 18966.79741652 -18822.37511464
entropy T*S EENTRO = 0.05113545
eigenvalues EBANDS = -2177.85802137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45601872 eV
energy without entropy = -383.50715417 energy(sigma->0) = -383.47306387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7687727E-03 (-0.1077068E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1506010 magnetization
Broyden mixing:
rms(total) = 0.39083E-01 rms(broyden)= 0.38966E-01
rms(prec ) = 0.45388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
2.9468 2.5631 1.1279 1.1279 0.9371 0.9371 0.5714 0.3825 0.4355 0.4355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20319.55093735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99655786
PAW double counting = 18950.44341025 -18805.99439211
entropy T*S EENTRO = 0.05078343
eigenvalues EBANDS = -2164.17929230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45524995 eV
energy without entropy = -383.50603338 energy(sigma->0) = -383.47217776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3343732E-02 (-0.4728954E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1491068 magnetization
Broyden mixing:
rms(total) = 0.13700E-01 rms(broyden)= 0.13567E-01
rms(prec ) = 0.20420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
3.4948 2.5081 1.2189 1.2189 1.1142 0.9316 0.9316 0.5526 0.3845 0.4338
0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20325.63286049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05917273
PAW double counting = 18939.12953233 -18794.67613353
entropy T*S EENTRO = 0.05001693
eigenvalues EBANDS = -2158.16694191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45859368 eV
energy without entropy = -383.50861061 energy(sigma->0) = -383.47526599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1159619E-01 (-0.4178999E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1483540 magnetization
Broyden mixing:
rms(total) = 0.11472E-01 rms(broyden)= 0.11448E-01
rms(prec ) = 0.15186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
4.3020 2.4982 2.0350 1.1036 1.1036 1.0041 1.0041 0.7323 0.4830 0.4555
0.4555 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20336.44406617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14397891
PAW double counting = 18916.86536099 -18772.40154202
entropy T*S EENTRO = 0.04937639
eigenvalues EBANDS = -2147.46191824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47018987 eV
energy without entropy = -383.51956626 energy(sigma->0) = -383.48664867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9702566E-02 (-0.2640567E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1482991 magnetization
Broyden mixing:
rms(total) = 0.79806E-02 rms(broyden)= 0.79674E-02
rms(prec ) = 0.99707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
4.9552 2.4742 2.2795 1.2652 1.0919 1.0919 0.9921 0.9921 0.7286 0.5272
0.3857 0.4454 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20343.53105646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18594979
PAW double counting = 18907.20173146 -18762.73583579
entropy T*S EENTRO = 0.04945826
eigenvalues EBANDS = -2140.42875996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47989244 eV
energy without entropy = -383.52935070 energy(sigma->0) = -383.49637853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9499509E-02 (-0.1416804E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1483863 magnetization
Broyden mixing:
rms(total) = 0.56766E-02 rms(broyden)= 0.56613E-02
rms(prec ) = 0.70280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4128
5.4927 2.6673 2.4754 1.4374 1.1684 1.1684 1.0233 1.0233 0.7598 0.7598
0.5312 0.3851 0.4439 0.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20346.86128770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19324416
PAW double counting = 18909.50228224 -18765.03656228
entropy T*S EENTRO = 0.04992474
eigenvalues EBANDS = -2137.11561337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48939195 eV
energy without entropy = -383.53931669 energy(sigma->0) = -383.50603353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7713686E-02 (-0.5481466E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1478946 magnetization
Broyden mixing:
rms(total) = 0.42909E-02 rms(broyden)= 0.42810E-02
rms(prec ) = 0.50924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
6.1623 2.9727 2.5011 1.4540 1.2563 1.2563 0.9761 0.9761 0.8929 0.8929
0.6359 0.5677 0.3848 0.4428 0.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20348.59074805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18907828
PAW double counting = 18915.11229869 -18770.64747094
entropy T*S EENTRO = 0.04982236
eigenvalues EBANDS = -2135.38870624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49710563 eV
energy without entropy = -383.54692800 energy(sigma->0) = -383.51371309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4226061E-02 (-0.1793544E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1479504 magnetization
Broyden mixing:
rms(total) = 0.37183E-02 rms(broyden)= 0.37160E-02
rms(prec ) = 0.42805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
6.7213 3.1840 2.4290 1.7967 1.2367 1.2367 1.0642 1.0642 0.9674 0.9674
0.7830 0.5919 0.5919 0.3847 0.4424 0.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20349.47401216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18561783
PAW double counting = 18918.27383717 -18773.80874745
entropy T*S EENTRO = 0.04993273
eigenvalues EBANDS = -2134.50658007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50133170 eV
energy without entropy = -383.55126442 energy(sigma->0) = -383.51797594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3524853E-02 (-0.1965703E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1482253 magnetization
Broyden mixing:
rms(total) = 0.16647E-02 rms(broyden)= 0.16557E-02
rms(prec ) = 0.20867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
7.1291 3.3156 2.3019 2.1333 1.3696 1.1765 1.1765 0.9338 0.9338 0.9964
0.9560 0.8109 0.6449 0.5630 0.3848 0.4425 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20349.96650424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17911361
PAW double counting = 18919.71760083 -18775.25132891
entropy T*S EENTRO = 0.04983562
eigenvalues EBANDS = -2134.01219373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50485655 eV
energy without entropy = -383.55469217 energy(sigma->0) = -383.52146842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2184361E-02 (-0.9910531E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1480525 magnetization
Broyden mixing:
rms(total) = 0.23828E-02 rms(broyden)= 0.23782E-02
rms(prec ) = 0.26709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
7.3385 3.5890 2.2900 2.2900 1.4018 1.3489 1.0721 1.0721 1.0953 1.0953
0.8895 0.8895 0.6943 0.6943 0.5650 0.4425 0.4425 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20350.21104372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17698323
PAW double counting = 18920.97290206 -18776.50642478
entropy T*S EENTRO = 0.04980350
eigenvalues EBANDS = -2133.76788146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50704091 eV
energy without entropy = -383.55684441 energy(sigma->0) = -383.52364208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1284047E-02 (-0.5447638E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1479132 magnetization
Broyden mixing:
rms(total) = 0.10525E-02 rms(broyden)= 0.10469E-02
rms(prec ) = 0.12528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5934
7.8052 4.1639 2.5010 2.5010 1.6048 1.0992 1.0992 1.2104 1.2104 0.9318
0.9318 0.9611 0.9611 0.8366 0.6082 0.5788 0.4425 0.4425 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20350.29333831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17425496
PAW double counting = 18921.18782457 -18776.72148062
entropy T*S EENTRO = 0.04979646
eigenvalues EBANDS = -2133.68400228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50832496 eV
energy without entropy = -383.55812141 energy(sigma->0) = -383.52492378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9262070E-03 (-0.3962704E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1478493 magnetization
Broyden mixing:
rms(total) = 0.64673E-03 rms(broyden)= 0.64592E-03
rms(prec ) = 0.76463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6035
8.0584 4.5602 2.5454 2.5454 1.4525 1.4525 1.0811 1.0811 1.0935 1.0935
1.0639 0.9820 0.9820 0.8112 0.8112 0.6097 0.5776 0.4425 0.4425 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20350.37501399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17312847
PAW double counting = 18921.59022261 -18777.12402472
entropy T*S EENTRO = 0.04979363
eigenvalues EBANDS = -2133.60197743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50925116 eV
energy without entropy = -383.55904479 energy(sigma->0) = -383.52584904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2857369E-03 (-0.6822692E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1478632 magnetization
Broyden mixing:
rms(total) = 0.39882E-03 rms(broyden)= 0.39784E-03
rms(prec ) = 0.49682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
8.1048 4.8114 2.6314 2.6314 1.8107 1.8107 1.1083 1.1083 1.1717 1.1717
1.1005 0.9574 0.9574 0.8831 0.8831 0.8184 0.6119 0.5770 0.4425 0.4425
0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20350.39867276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17215307
PAW double counting = 18921.37908801 -18776.91284421
entropy T*S EENTRO = 0.04981846
eigenvalues EBANDS = -2133.57769974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50953690 eV
energy without entropy = -383.55935536 energy(sigma->0) = -383.52614305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3401942E-03 (-0.1396096E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1479455 magnetization
Broyden mixing:
rms(total) = 0.36276E-03 rms(broyden)= 0.36194E-03
rms(prec ) = 0.42050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6730
8.4158 5.4429 2.9852 2.5395 2.1751 1.3216 1.3216 1.1581 1.1581 1.1931
1.1931 0.9666 0.9666 0.9400 0.8580 0.8580 0.8563 0.3848 0.4425 0.4425
0.5784 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20350.42091966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17150052
PAW double counting = 18920.12209903 -18775.65574325
entropy T*S EENTRO = 0.04981936
eigenvalues EBANDS = -2133.55525335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50987709 eV
energy without entropy = -383.55969645 energy(sigma->0) = -383.52648355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1058731E-03 (-0.3032194E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1479390 magnetization
Broyden mixing:
rms(total) = 0.23214E-03 rms(broyden)= 0.23169E-03
rms(prec ) = 0.26688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6813
8.4695 5.5679 3.1704 2.5158 2.2177 1.6036 1.6036 1.1613 1.1613 1.1758
1.1110 1.1110 0.9529 0.9529 0.8996 0.8996 0.3848 0.4425 0.4425 0.8205
0.8205 0.5785 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20350.43998611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17181396
PAW double counting = 18920.14891971 -18775.68266227
entropy T*S EENTRO = 0.04980787
eigenvalues EBANDS = -2133.53649639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50998297 eV
energy without entropy = -383.55979084 energy(sigma->0) = -383.52658559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6804753E-04 (-0.3131820E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1479140 magnetization
Broyden mixing:
rms(total) = 0.22852E-03 rms(broyden)= 0.22834E-03
rms(prec ) = 0.25024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6862
8.6074 5.8691 3.3687 2.4272 2.0787 2.0787 1.2589 1.2589 1.1664 1.1664
1.1986 1.0547 1.0547 0.9436 0.9436 0.9597 0.9597 0.3848 0.4425 0.4425
0.8093 0.8093 0.5786 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20350.45667790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17215619
PAW double counting = 18920.27815369 -18775.81195125
entropy T*S EENTRO = 0.04980940
eigenvalues EBANDS = -2133.52016141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51005102 eV
energy without entropy = -383.55986042 energy(sigma->0) = -383.52665415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3079243E-04 (-0.1071428E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1479102 magnetization
Broyden mixing:
rms(total) = 0.12040E-03 rms(broyden)= 0.12011E-03
rms(prec ) = 0.13663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
8.6691 5.9978 3.5487 2.4668 2.4668 1.9207 1.3312 1.3312 1.3580 1.1780
1.1780 1.0558 1.0558 0.9304 0.9304 0.3848 0.4425 0.4425 0.9752 0.9752
0.8511 0.8511 0.8378 0.5785 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20350.46455647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17203767
PAW double counting = 18920.24001941 -18775.77380428
entropy T*S EENTRO = 0.04981440
eigenvalues EBANDS = -2133.51221280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51008181 eV
energy without entropy = -383.55989621 energy(sigma->0) = -383.52668661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2000886E-04 (-0.9183252E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1479134 magnetization
Broyden mixing:
rms(total) = 0.87046E-04 rms(broyden)= 0.86932E-04
rms(prec ) = 0.98419E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
8.6991 6.4240 4.0524 2.6436 2.5044 1.7455 1.7455 1.1956 1.1956 1.2827
1.0967 1.0967 1.1058 1.1058 1.0232 1.0232 0.3848 0.4425 0.4425 0.8983
0.8983 0.8840 0.8840 0.8084 0.5785 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20350.47130476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17207804
PAW double counting = 18920.26494890 -18775.79873050
entropy T*S EENTRO = 0.04981280
eigenvalues EBANDS = -2133.50552657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51010182 eV
energy without entropy = -383.55991462 energy(sigma->0) = -383.52670608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1465229E-04 (-0.4548177E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1479123 magnetization
Broyden mixing:
rms(total) = 0.50843E-04 rms(broyden)= 0.50799E-04
rms(prec ) = 0.58113E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7344
8.7853 6.6135 4.2416 2.6393 2.6393 1.7460 1.7460 1.2171 1.2171 1.4721
1.1473 1.1473 1.1671 1.1671 0.9764 0.9764 1.0244 1.0244 0.3848 0.4425
0.4425 0.8911 0.8911 0.8210 0.8210 0.5785 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20350.47529571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17210694
PAW double counting = 18920.31107673 -18775.84487008
entropy T*S EENTRO = 0.04981229
eigenvalues EBANDS = -2133.50156690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51011647 eV
energy without entropy = -383.55992876 energy(sigma->0) = -383.52672057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7131046E-05 (-0.2595432E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1479123 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.53691467
-Hartree energ DENC = -20350.47737199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17209199
PAW double counting = 18920.35493494 -18775.88873115
entropy T*S EENTRO = 0.04981327
eigenvalues EBANDS = -2133.49948092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51012360 eV
energy without entropy = -383.55993687 energy(sigma->0) = -383.52672802
--------------------------------------------------------------------------------------------------------
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 -57.5903 2 -57.4277 3 -57.9706 4 -57.6511 5 -57.5657
6 -58.0257 7 -93.0725 8 -93.5275 9 -93.0564 10 -92.7893
11 -92.7789 12 -93.1740 13 -93.5793 14 -93.1358 15 -92.8320
16 -92.7962 17 -79.3722 18 -79.7128 19 -80.4348 20 -80.2517
21 -79.4996 22 -79.8093 23 -80.4957 24 -80.3070 25 -71.9809
26 -72.2314 27 -72.2534 28 -71.9458 29 -72.1584 30 -72.3327
31 -41.7090 32 -41.6143 33 -43.4165 34 -41.2235 35 -41.1749
36 -41.2856 37 -41.7683 38 -41.8016 39 -41.7373 40 -44.7602
41 -44.6961 42 -39.7655 43 -39.7436 44 -39.6978 45 -39.7715
46 -39.7210 47 -39.8122 48 -42.9234 49 -42.9449 50 -42.9200
51 -42.9613 52 -41.7644 53 -41.6832 54 -43.5290 55 -41.3839
56 -41.3164 57 -41.4543 58 -41.8230 59 -41.8507 60 -41.7962
61 -44.8173 62 -44.7485 63 -39.9206 64 -39.8349 65 -39.8486
66 -39.8343 67 -39.7388 68 -39.8035 69 -42.9155 70 -42.9179
71 -43.0371 72 -43.0604
E-fermi : -5.1894 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0615 2.00000
2 -25.0124 2.00000
3 -24.5205 2.00000
4 -24.4569 2.00000
5 -24.1535 2.00000
6 -24.0634 2.00000
7 -23.6438 2.00000
8 -23.5314 2.00000
9 -20.5239 2.00000
10 -20.5114 2.00000
11 -20.3313 2.00000
12 -20.3241 2.00000
13 -19.5629 2.00000
14 -19.5387 2.00000
15 -17.2970 2.00000
16 -17.2322 2.00000
17 -16.8038 2.00000
18 -16.7043 2.00000
19 -16.3980 2.00000
20 -16.2799 2.00000
21 -13.7128 2.00000
22 -13.5975 2.00000
23 -13.3714 2.00000
24 -13.2331 2.00000
25 -12.8106 2.00000
26 -12.7692 2.00000
27 -12.5662 2.00000
28 -12.5158 2.00000
29 -12.2655 2.00000
30 -12.1388 2.00000
31 -11.7017 2.00000
32 -11.6257 2.00000
33 -11.4478 2.00000
34 -11.3582 2.00000
35 -11.3155 2.00000
36 -11.3096 2.00000
37 -10.5625 2.00000
38 -10.5197 2.00000
39 -10.2464 2.00000
40 -10.1792 2.00000
41 -10.0105 2.00000
42 -9.9275 2.00000
43 -9.8548 2.00000
44 -9.7872 2.00000
45 -9.6619 2.00000
46 -9.6334 2.00000
47 -9.5565 2.00000
48 -9.4939 2.00000
49 -9.4556 2.00000
50 -9.3913 2.00000
51 -9.2757 2.00000
52 -9.1733 2.00000
53 -9.1576 2.00000
54 -9.1003 2.00000
55 -9.0847 2.00000
56 -8.9490 2.00000
57 -8.8028 2.00000
58 -8.7227 2.00000
59 -8.6457 2.00000
60 -8.6323 2.00000
61 -8.4758 2.00000
62 -8.4472 2.00000
63 -8.2259 2.00000
64 -8.1911 2.00000
65 -8.1076 2.00000
66 -8.0766 2.00000
67 -7.9306 2.00000
68 -7.9283 2.00000
69 -7.8588 2.00000
70 -7.7952 2.00000
71 -7.5361 2.00000
72 -7.4709 2.00000
73 -7.4315 2.00000
74 -7.3550 2.00000
75 -7.1965 2.00000
76 -7.1059 2.00000
77 -7.0747 2.00000
78 -7.0454 2.00000
79 -6.8749 2.00000
80 -6.8586 2.00000
81 -6.7674 2.00000
82 -6.7354 2.00000
83 -6.7080 2.00000
84 -6.5688 2.00000
85 -6.0979 2.00000
86 -6.0440 2.00000
87 -5.9581 2.00000
88 -5.8990 2.00001
89 -5.3990 2.05883
90 -5.3910 2.05182
91 -5.3502 1.98201
92 -5.3259 1.90734
93 -0.8350 -0.00000
94 -0.7669 -0.00000
95 -0.3724 -0.00000
96 -0.3359 -0.00000
97 -0.2046 -0.00000
98 -0.1086 -0.00000
99 -0.0580 -0.00000
100 -0.0373 -0.00000
101 0.1425 0.00000
102 0.2417 0.00000
103 0.2853 0.00000
104 0.3369 0.00000
105 0.3766 0.00000
106 0.4069 0.00000
107 0.5153 0.00000
108 0.5237 0.00000
109 0.5460 0.00000
110 0.6037 0.00000
111 0.6385 0.00000
112 0.6626 0.00000
113 0.6752 0.00000
114 0.7002 0.00000
115 0.7513 0.00000
116 0.7667 0.00000
117 0.8006 0.00000
118 0.8182 0.00000
119 0.8324 0.00000
120 0.8477 0.00000
121 0.9065 0.00000
122 0.9208 0.00000
123 0.9229 0.00000
124 1.0392 0.00000
125 1.0510 0.00000
126 1.0827 0.00000
127 1.0974 0.00000
128 1.1123 0.00000
129 1.1472 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.071 1.329 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5045.24301 3706.92420 5241.35680 607.18920 -453.92120 1366.45731
Hartree 7036.46851 5836.61887 7477.39080 508.36368 -381.01898 1321.96661
E(xc) -723.82292 -724.06067 -723.87254 0.28114 -0.29685 -0.09317
Local -14073.49161-11532.55780-14685.78859 -1107.50741 813.24321 -2690.35848
n-local -65.31659 -62.99692 -64.65398 -0.04797 -0.30348 -1.41404
augment 10.96817 10.20888 10.07138 -0.36511 1.46723 -0.04751
Kinetic 2746.05186 2742.08570 2721.51154 -7.74452 20.75541 3.39039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1368177 -11.0149899 -11.2218443 0.1690154 -0.0746496 -0.0988839
in kB -1.9825730 -1.9608852 -1.9977094 0.0300881 -0.0132891 -0.0176033
external PRESSURE = -1.9803892 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.950E+02 -.309E+02 -.107E+03 -.938E+02 0.295E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 -.116E-05 -.280E-04 0.460E-04
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.304E+00 -.304E+01 -.263E+00 0.321E-04 -.230E-04 0.105E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.243E+00 0.685E-05 0.229E-04 0.143E-04
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0.832E+02 -.549E+02 -.883E+02 -.804E+02 0.544E+02 0.870E+02 -.283E+01 0.594E+00 0.125E+01 0.651E-04 0.126E-05 0.467E-04
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.619E+02 -.221E+01 0.166E+01 0.125E+01 0.322E-05 -.605E-04 0.618E-04
0.801E+02 0.547E+02 -.156E+01 -.823E+02 -.565E+02 -.316E-01 0.219E+01 0.183E+01 0.159E+01 0.732E-04 -.963E-05 0.864E-04
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0.576E+02 0.971E+02 0.866E+02 -.594E+02 -.975E+02 -.883E+02 0.180E+01 0.463E+00 0.167E+01 0.139E-03 -.108E-03 -.103E-04
0.804E+02 0.108E+03 -.995E+02 -.818E+02 -.108E+03 0.101E+03 0.145E+01 0.226E+00 -.170E+01 0.243E-04 -.281E-04 -.148E-03
-.912E+02 -.654E+02 0.260E+03 0.127E+03 0.628E+02 -.270E+03 -.360E+02 0.260E+01 0.104E+02 0.109E-04 -.643E-04 0.177E-04
0.690E+02 -.556E+02 -.104E+03 -.759E+02 0.527E+02 0.121E+03 0.689E+01 0.292E+01 -.176E+02 -.208E-04 -.709E-04 0.633E-04
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.879E+01 -.168E+01 0.360E-04 -.109E-03 0.172E-04
0.229E+03 -.228E+03 -.516E+02 -.213E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.861E+01 0.263E-04 -.656E-04 0.111E-03
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-.142E+02 0.490E+02 -.579E+01 0.141E+02 -.506E+02 0.614E+01 0.127E+00 0.166E+01 -.339E+00 -.937E-04 -.893E-04 0.511E-04
0.924E+02 0.408E+02 -.201E+03 -.913E+02 -.561E+02 0.204E+03 -.113E+01 0.152E+02 -.310E+01 -.285E-04 0.715E-04 0.360E-04
-.469E+01 -.120E+03 0.630E+02 -.899E+01 0.121E+03 -.676E+02 0.137E+02 -.151E+00 0.464E+01 -.729E-05 -.645E-04 -.339E-05
-.322E+02 0.126E+03 0.318E+00 0.311E+02 -.126E+03 -.867E-02 0.104E+01 0.657E+00 -.409E+00 0.906E-04 -.131E-03 -.168E-03
-.625E+02 0.773E+02 -.209E+03 0.491E+02 -.826E+02 0.215E+03 0.133E+02 0.529E+01 -.599E+01 0.639E-04 -.264E-04 -.200E-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 -.816E-05 -.269E-05 0.241E-04
0.828E+01 -.737E+02 -.428E+02 -.714E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.142E-05 -.264E-05 0.201E-04
0.446E+02 -.462E+02 0.773E+02 -.508E+02 0.496E+02 -.813E+02 0.615E+01 -.334E+01 0.395E+01 -.602E-05 -.723E-05 -.733E-05
0.256E+02 0.631E+02 -.495E+02 -.263E+02 -.654E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.105E-04 -.876E-05 0.104E-04
-.371E+02 0.598E+02 0.337E+02 0.418E+02 -.616E+02 -.357E+02 -.465E+01 0.189E+01 0.196E+01 0.151E-04 -.158E-04 0.121E-05
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.456E-05 -.112E-04 -.616E-05
0.710E+02 0.143E+02 0.468E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 0.755E-05 0.242E-05 0.425E-05
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.303E-05 0.104E-04 0.829E-05
0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.115E-05 0.113E-04 0.281E-05
0.635E+02 -.602E+02 0.933E+02 -.680E+02 0.642E+02 -.989E+02 0.457E+01 -.402E+01 0.566E+01 0.317E-05 -.165E-04 -.581E-05
0.112E+03 0.339E+00 -.450E+02 -.120E+03 -.222E+01 0.484E+02 0.736E+01 0.187E+01 -.337E+01 0.522E-05 -.997E-05 0.215E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.512E+02 -.102E+01 -.863E+00 0.287E+01 -.114E-04 -.824E-05 0.105E-05
0.698E+01 -.626E+02 -.270E+02 -.704E+01 0.650E+02 0.289E+02 0.627E-01 -.245E+01 -.190E+01 -.113E-04 -.113E-04 0.145E-04
-.154E+02 0.411E+02 -.855E+01 0.169E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 -.128E-04 -.363E-04 0.574E-05
-.811E+01 0.226E+02 0.557E+02 0.822E+01 -.233E+02 -.587E+02 -.119E+00 0.729E+00 0.299E+01 -.902E-05 -.275E-04 -.136E-04
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.269E+00 0.194E+01 0.204E+01 0.124E+01 0.786E-05 -.469E-05 -.419E-05
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 -.855E-05 -.435E-05 -.104E-04
0.853E+02 -.192E+02 -.260E+02 -.920E+02 0.214E+02 0.249E+02 0.674E+01 -.224E+01 0.112E+01 -.582E-05 0.919E-05 0.539E-05
-.193E+02 -.432E+02 -.783E+02 0.227E+02 0.475E+02 0.830E+02 -.338E+01 -.421E+01 -.474E+01 -.467E-05 0.978E-05 0.387E-05
-.436E+02 -.387E+02 0.678E+02 0.484E+02 0.408E+02 -.728E+02 -.479E+01 -.217E+01 0.493E+01 0.557E-04 0.256E-04 -.705E-04
-.337E+01 -.539E+02 -.595E+02 0.452E+01 0.571E+02 0.658E+02 -.116E+01 -.319E+01 -.632E+01 0.272E-05 0.346E-04 0.769E-04
-.198E+02 -.102E+02 -.856E+02 0.193E+02 0.103E+02 0.908E+02 0.548E+00 -.106E+00 -.522E+01 -.326E-05 0.583E-06 0.778E-05
-.931E+02 0.162E+02 -.782E+01 0.980E+02 -.181E+02 0.697E+01 -.490E+01 0.182E+01 0.843E+00 -.550E-05 -.108E-04 -.105E-04
-.355E+02 -.623E+02 0.742E+02 0.385E+02 0.692E+02 -.771E+02 -.297E+01 -.686E+01 0.288E+01 0.340E-04 0.348E-04 -.283E-04
0.154E+02 -.367E+01 -.806E+02 -.154E+02 0.267E+01 0.860E+02 0.272E-01 0.100E+01 -.530E+01 0.266E-05 -.123E-06 0.408E-04
0.442E+02 0.251E+02 0.650E+01 -.475E+02 -.287E+02 -.883E+01 0.326E+01 0.365E+01 0.234E+01 0.731E-05 -.229E-04 0.817E-05
0.414E+02 -.642E+02 -.978E+01 -.435E+02 0.690E+02 0.901E+01 0.213E+01 -.481E+01 0.779E+00 0.410E-06 0.267E-04 0.135E-04
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.867E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.134E-06 -.322E-04 0.189E-04
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.230E+00 -.555E+00 -.533E+01 -.211E-05 -.120E-04 0.210E-04
0.623E+02 -.143E+02 -.403E+00 -.670E+02 0.120E+02 -.698E+00 0.473E+01 0.232E+01 0.111E+01 0.118E-04 -.782E-05 0.151E-04
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.950E+02 -.916E+02 -.206E+01 -.627E+01 0.504E+01 0.645E-05 -.242E-04 -.237E-04
-.369E+02 -.902E+02 -.711E+02 0.373E+02 0.962E+02 0.767E+02 -.343E+00 -.605E+01 -.568E+01 -.635E-05 -.375E-04 -.182E-05
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.729E+00 0.156E+00 0.298E+01 0.459E-05 -.205E-04 0.358E-05
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.840E+00 -.170E+01 -.127E-05 -.143E-04 -.264E-04
0.379E+02 0.429E+02 -.418E+00 -.405E+02 -.443E+02 0.140E+01 0.263E+01 0.134E+01 -.982E+00 0.300E-04 -.211E-05 -.958E-05
0.763E+01 0.889E+00 0.518E+02 -.817E+01 0.895E+00 -.542E+02 0.542E+00 -.179E+01 0.249E+01 0.268E-04 -.277E-04 0.190E-04
0.385E+02 -.321E+01 -.270E+02 -.408E+02 0.522E+01 0.272E+02 0.231E+01 -.201E+01 -.205E+00 0.346E-05 -.594E-05 -.190E-04
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.401E+00 0.100E-04 -.422E-05 -.437E-04
-.276E+02 -.581E+02 -.548E+02 0.290E+02 0.650E+02 0.565E+02 -.132E+01 -.688E+01 -.167E+01 0.419E-05 0.474E-05 -.219E-04
-.752E+02 0.572E+02 -.446E+02 0.809E+02 -.613E+02 0.461E+02 -.567E+01 0.415E+01 -.147E+01 0.856E-05 -.402E-05 -.366E-04
-.699E+02 0.115E+02 0.646E+02 0.750E+02 -.995E+01 -.694E+02 -.515E+01 -.153E+01 0.477E+01 -.470E-04 0.844E-05 0.661E-04
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 -.197E-04 0.855E-04 -.348E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.587E+02 -.321E+02 -.149E-12 -.142E-13 -.703E-12 -.393E+02 0.587E+02 0.322E+02 0.703E-03 -.170E-02 -.946E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15240 10.57435 4.64773 -0.002817 0.004582 -0.010239
7.71147 7.97148 3.91498 0.014554 -0.008554 0.002263
3.80552 9.14960 3.16642 0.002411 -0.001038 0.003240
19.65300 12.74141 7.54216 -0.003820 0.019923 0.017514
16.75554 11.58798 7.56089 0.008880 0.021631 -0.019377
18.15501 15.48458 7.54081 -0.006257 -0.014032 0.003730
7.77006 9.83498 4.02082 0.016540 0.004275 -0.003043
4.75119 10.74439 3.43293 0.000128 -0.005064 0.001291
10.51511 10.81936 5.16128 -0.013964 -0.028091 0.000231
13.18959 9.52904 5.17220 0.002671 -0.015862 0.006874
10.94620 8.47658 7.02795 -0.009586 0.000039 -0.013453
18.46837 11.46510 6.82415 -0.003309 -0.000515 0.002461
19.58289 14.47530 6.87071 -0.039189 -0.025246 -0.033606
19.37702 8.41301 6.76938 0.036858 0.013389 0.026308
17.43212 6.38410 5.71324 -0.014744 0.046376 0.022622
17.27715 7.30255 8.63494 0.047047 0.026132 0.150353
8.14901 10.49782 2.55391 -0.000097 -0.013084 0.007000
8.97044 10.23970 5.08497 0.002417 0.001240 -0.006866
5.48633 11.25987 2.01846 0.001702 -0.008706 0.005179
3.69131 11.96755 3.83632 0.010333 0.003302 0.000721
18.39942 11.63092 5.17945 -0.000912 0.023169 -0.006076
19.05969 9.97045 7.18804 0.006009 -0.002337 -0.003883
19.45242 14.25989 5.21242 0.006729 0.011606 0.015398
21.01033 15.30236 7.10454 0.022698 0.017722 0.000790
11.55732 9.56046 5.78532 -0.008612 0.004607 0.008695
10.07167 9.23244 8.30879 -0.011334 -0.009266 -0.009407
13.84878 11.12261 5.26491 0.005496 0.022300 0.026998
18.01810 7.36983 7.04332 -0.000409 -0.033589 -0.099702
18.33487 7.67872 9.94358 -0.076459 -0.038756 -0.076891
18.48157 5.13121 5.15454 0.022480 -0.009458 -0.029118
5.80451 10.00205 5.52469 -0.003832 -0.002924 0.004839
6.38783 11.59076 5.01025 0.003123 0.007956 -0.001705
7.38279 10.89874 2.09236 -0.002879 0.003853 -0.007233
7.55716 7.51152 4.90256 -0.003185 -0.004303 0.001136
8.66345 7.59055 3.51338 -0.012749 0.005062 0.007450
6.90868 7.62889 3.24463 -0.006676 0.001566 -0.002714
3.01015 9.27350 2.41562 -0.002652 0.002030 -0.002823
3.33959 8.79470 4.09930 -0.002738 0.001559 -0.002125
4.47815 8.35371 2.81211 -0.004071 0.001204 0.000960
4.93221 11.72243 1.37044 -0.010794 0.006701 -0.007137
2.84020 11.71999 4.22747 -0.011925 -0.005539 0.007929
11.00604 11.21787 3.81318 0.006454 0.007803 -0.006569
10.48050 11.99509 6.07673 0.001617 0.015876 0.011996
13.91019 8.48113 5.96170 -0.002892 -0.001120 -0.006254
13.25319 9.18284 3.72135 -0.001923 -0.007579 -0.014487
10.00102 7.49316 6.42366 0.011077 0.008203 0.002165
12.12936 7.79137 7.61708 0.009807 -0.003709 0.001917
9.12304 9.56217 8.14466 0.001200 -0.004529 -0.003579
10.55159 9.84019 8.96855 0.003167 0.011834 0.010348
14.53499 11.42247 4.57600 0.008090 -0.002057 -0.012819
14.02387 11.56709 6.16398 -0.013585 -0.013065 -0.027767
19.52920 12.77303 8.63888 0.004127 -0.003037 -0.013224
20.67492 12.36657 7.35587 0.013799 0.000258 -0.004133
18.76935 12.47846 4.85175 -0.010747 -0.021878 0.009955
16.76021 11.38930 8.64199 -0.004130 -0.001272 0.037334
16.09429 10.84928 7.08332 0.005618 -0.010846 0.006585
16.32257 12.58757 7.39718 0.004359 -0.011231 0.005552
18.13227 16.49271 7.09973 0.000277 0.010109 -0.003289
18.21656 15.59461 8.63489 -0.001843 0.005275 0.002966
17.19283 15.00089 7.31261 0.011284 0.007190 0.003747
19.69419 15.00795 4.64334 -0.001142 -0.009351 0.004981
21.02125 16.00306 7.77393 0.001043 0.003731 0.000489
19.72406 8.31181 5.31842 -0.005298 -0.001122 -0.000023
20.55344 8.00538 7.59185 -0.008108 0.004035 -0.007438
16.17812 5.74521 6.20673 0.006030 0.006478 -0.001198
17.18613 7.24236 4.51990 0.004773 -0.003387 0.009084
16.16201 8.29083 8.73226 -0.005987 -0.006622 -0.001679
16.76174 5.91445 8.81481 0.002446 -0.007821 -0.006050
18.53120 8.65041 10.16745 0.007056 0.018429 0.001834
19.14473 7.09599 10.13996 0.012948 0.001176 0.004305
19.22047 5.35240 4.49065 -0.013701 -0.001819 0.002809
18.76837 4.37591 5.77275 -0.002885 -0.013812 0.003858
-----------------------------------------------------------------------------------
total drift: -0.016360 -0.016051 0.025311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5101235997 eV
energy without entropy= -383.5599368658 energy(sigma->0) = -383.52672802
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.176
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 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.239 1.901
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 0.981 0.236 1.895
16 0.679 0.979 0.237 1.895
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.196 0.006 3.177
29 0.961 2.239 0.014 3.215
30 0.964 2.233 0.014 3.211
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 0.151 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 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
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 91.90
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): 719.441
User time (sec): 644.435
System time (sec): 75.006
Elapsed time (sec): 721.429
Maximum memory used (kb): 1303664.
Average memory used (kb): N/A
Minor page faults: 475123
Major page faults: 0
Voluntary context switches: 12951