iterations/neb0_image03_iter30_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:25:53
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.501- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.71 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.610 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.608 0.384 0.658- 69 1.02 70 1.03 16 1.71
30 0.613 0.257 0.339- 72 1.01 71 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.469 0.578 0.414- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.573- 5 1.10
56 0.534 0.543 0.469- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.03
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.380- 30 1.01
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)
0.207763950 0.528219840 0.314038550
0.259630710 0.397973020 0.265362230
0.129464710 0.457034110 0.215291430
0.652624030 0.637731460 0.498575290
0.556204370 0.579936280 0.500517070
0.602560470 0.774736580 0.498429500
0.261627610 0.491138670 0.272165850
0.161066330 0.536699480 0.233084030
0.353101040 0.540487320 0.348432910
0.442149130 0.475870410 0.348669130
0.367447810 0.423294670 0.472809470
0.613171380 0.573856730 0.450948840
0.650198590 0.724335980 0.453708050
0.643345820 0.421199110 0.447217730
0.578404410 0.319777440 0.376750870
0.573278730 0.365602190 0.571707020
0.274174030 0.523991710 0.174186850
0.301659530 0.511522880 0.343085870
0.185530920 0.562554800 0.138783280
0.125750190 0.597826430 0.260202010
0.610444660 0.582184500 0.341265040
0.632907070 0.499141820 0.474985000
0.646102850 0.713414860 0.343196900
0.697775940 0.765720630 0.469418850
0.387825770 0.477526090 0.390047050
0.338292580 0.461086990 0.558230780
0.463821630 0.555808490 0.354379270
0.597991590 0.368983190 0.465280220
0.608336430 0.384363970 0.658208510
0.613372590 0.256930300 0.339217330
0.196103030 0.499652950 0.372523680
0.215589750 0.579086050 0.338111090
0.248706040 0.544460160 0.143604630
0.254454160 0.374943070 0.331172360
0.291348060 0.378974810 0.238559150
0.232853730 0.381001680 0.220569970
0.102951330 0.463283690 0.165230080
0.113896080 0.439351330 0.277477900
0.151826090 0.417160480 0.191708760
0.166999070 0.585680450 0.095651070
0.097337040 0.585413720 0.286103410
0.369548800 0.560542460 0.258573890
0.351956860 0.599342840 0.409541730
0.466285510 0.423591950 0.401466300
0.444287610 0.458296060 0.251930150
0.336011460 0.374166410 0.432419070
0.406946110 0.389048570 0.511952180
0.306679550 0.477565530 0.547105230
0.354269440 0.491570430 0.602079080
0.487112440 0.570387530 0.308989350
0.469427320 0.577913490 0.414470730
0.648406540 0.639150510 0.571631840
0.686701560 0.619017020 0.486106910
0.622967350 0.624321250 0.319185290
0.556250610 0.570214550 0.572713270
0.534470590 0.542595950 0.468700760
0.541593220 0.629704130 0.489187100
0.601787750 0.825163300 0.469046040
0.604614950 0.780283240 0.571373960
0.570478450 0.750588740 0.483315180
0.653888650 0.750886750 0.305219520
0.698079900 0.800762850 0.514084800
0.654819330 0.416125060 0.350426110
0.682524960 0.400819160 0.501985370
0.536616520 0.287870080 0.409630480
0.570222630 0.362661330 0.297197560
0.536015730 0.414912100 0.578180380
0.556153620 0.296053310 0.583515920
0.615048060 0.433173860 0.673627640
0.635652130 0.355234300 0.671921380
0.637924540 0.268130970 0.295012040
0.622846450 0.219250820 0.380311820
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)
0.20776395 0.52821984 0.31403855
0.25963071 0.39797302 0.26536223
0.12946471 0.45703411 0.21529143
0.65262403 0.63773146 0.49857529
0.55620437 0.57993628 0.50051707
0.60256047 0.77473658 0.49842950
0.26162761 0.49113867 0.27216585
0.16106633 0.53669948 0.23308403
0.35310104 0.54048732 0.34843291
0.44214913 0.47587041 0.34866913
0.36744781 0.42329467 0.47280947
0.61317138 0.57385673 0.45094884
0.65019859 0.72433598 0.45370805
0.64334582 0.42119911 0.44721773
0.57840441 0.31977744 0.37675087
0.57327873 0.36560219 0.57170702
0.27417403 0.52399171 0.17418685
0.30165953 0.51152288 0.34308587
0.18553092 0.56255480 0.13878328
0.12575019 0.59782643 0.26020201
0.61044466 0.58218450 0.34126504
0.63290707 0.49914182 0.47498500
0.64610285 0.71341486 0.34319690
0.69777594 0.76572063 0.46941885
0.38782577 0.47752609 0.39004705
0.33829258 0.46108699 0.55823078
0.46382163 0.55580849 0.35437927
0.59799159 0.36898319 0.46528022
0.60833643 0.38436397 0.65820851
0.61337259 0.25693030 0.33921733
0.19610303 0.49965295 0.37252368
0.21558975 0.57908605 0.33811109
0.24870604 0.54446016 0.14360463
0.25445416 0.37494307 0.33117236
0.29134806 0.37897481 0.23855915
0.23285373 0.38100168 0.22056997
0.10295133 0.46328369 0.16523008
0.11389608 0.43935133 0.27747790
0.15182609 0.41716048 0.19170876
0.16699907 0.58568045 0.09565107
0.09733704 0.58541372 0.28610341
0.36954880 0.56054246 0.25857389
0.35195686 0.59934284 0.40954173
0.46628551 0.42359195 0.40146630
0.44428761 0.45829606 0.25193015
0.33601146 0.37416641 0.43241907
0.40694611 0.38904857 0.51195218
0.30667955 0.47756553 0.54710523
0.35426944 0.49157043 0.60207908
0.48711244 0.57038753 0.30898935
0.46942732 0.57791349 0.41447073
0.64840654 0.63915051 0.57163184
0.68670156 0.61901702 0.48610691
0.62296735 0.62432125 0.31918529
0.55625061 0.57021455 0.57271327
0.53447059 0.54259595 0.46870076
0.54159322 0.62970413 0.48918710
0.60178775 0.82516330 0.46904604
0.60461495 0.78028324 0.57137396
0.57047845 0.75058874 0.48331518
0.65388865 0.75088675 0.30521952
0.69807990 0.80076285 0.51408480
0.65481933 0.41612506 0.35042611
0.68252496 0.40081916 0.50198537
0.53661652 0.28787008 0.40963048
0.57022263 0.36266133 0.29719756
0.53601573 0.41491210 0.57818038
0.55615362 0.29605331 0.58351592
0.61504806 0.43317386 0.67362764
0.63565213 0.35523430 0.67192138
0.63792454 0.26813097 0.29501204
0.62284645 0.21925082 0.38031182
position of ions in cartesian coordinates (Angst):
6.23291850 10.56439680 4.71057825
7.78892130 7.95946040 3.98043345
3.88394130 9.14068220 3.22937145
19.57872090 12.75462920 7.47862935
16.68613110 11.59872560 7.50775605
18.07681410 15.49473160 7.47644250
7.84882830 9.82277340 4.08248775
4.83198990 10.73398960 3.49626045
10.59303120 10.80974640 5.22649365
13.26447390 9.51740820 5.23003695
11.02343430 8.46589340 7.09214205
18.39514140 11.47713460 6.76423260
19.50595770 14.48671960 6.80562075
19.30037460 8.42398220 6.70826595
17.35213230 6.39554880 5.65126305
17.19836190 7.31204380 8.57560530
8.22522090 10.47983420 2.61280275
9.04978590 10.23045760 5.14628805
5.56592760 11.25109600 2.08174920
3.77250570 11.95652860 3.90303015
18.31333980 11.64369000 5.11897560
18.98721210 9.98283640 7.12477500
19.38308550 14.26829720 5.14795350
20.93327820 15.31441260 7.04128275
11.63477310 9.55052180 5.85070575
10.14877740 9.22173980 8.37346170
13.91464890 11.11616980 5.31568905
17.93974770 7.37966380 6.97920330
18.25009290 7.68727940 9.87312765
18.40117770 5.13860600 5.08825995
5.88309090 9.99305900 5.58785520
6.46769250 11.58172100 5.07166635
7.46118120 10.88920320 2.15406945
7.63362480 7.49886140 4.96758540
8.74044180 7.57949620 3.57838725
6.98561190 7.62003360 3.30854955
3.08853990 9.26567380 2.47845120
3.41688240 8.78702660 4.16216850
4.55478270 8.34320960 2.87563140
5.00997210 11.71360900 1.43476605
2.92011120 11.70827440 4.29155115
11.08646400 11.21084920 3.87860835
10.55870580 11.98685680 6.14312595
13.98856530 8.47183900 6.02199450
13.32862830 9.16592120 3.77895225
10.08034380 7.48332820 6.48628605
12.20838330 7.78097140 7.67928270
9.20038650 9.55131060 8.20657845
10.62808320 9.83140860 9.03118620
14.61337320 11.40775060 4.63484025
14.08281960 11.55826980 6.21706095
19.45219620 12.78301020 8.57447760
20.60104680 12.38034040 7.29160365
18.68902050 12.48642500 4.78777935
16.68751830 11.40429100 8.59069905
16.03411770 10.85191900 7.03051140
16.24779660 12.59408260 7.33780650
18.05363250 16.50326600 7.03569060
18.13844850 15.60566480 8.57060940
17.11435350 15.01177480 7.24972770
19.61665950 15.01773500 4.57829280
20.94239700 16.01525700 7.71127200
19.64457990 8.32250120 5.25639165
20.47574880 8.01638320 7.52978055
16.09849560 5.75740160 6.14445720
17.10667890 7.25322660 4.45796340
16.08047190 8.29824200 8.67270570
16.68460860 5.92106620 8.75273880
18.45144180 8.66347720 10.10441460
19.06956390 7.10468600 10.07882070
19.13773620 5.36261940 4.42518060
18.68539350 4.38501640 5.70467730
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2385
Maximum index for augmentation-charges 1421 (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) : 0.1448508E+04 (-0.4419386E+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 = 14191.35124216
-Hartree energ DENC = -19709.96736155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82797074
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00062421
eigenvalues EBANDS = -1102.55418000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.50824775 eV
energy without entropy = 1448.50762354 energy(sigma->0) = 1448.50803968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223909E+04 (-0.1148055E+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 = 14191.35124216
-Hartree energ DENC = -19709.96736155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82797074
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03480437
eigenvalues EBANDS = -2326.49752489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.59908302 eV
energy without entropy = 224.56427865 energy(sigma->0) = 224.58748157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870563E+03 (-0.5834326E+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 = 14191.35124216
-Hartree energ DENC = -19709.96736155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82797074
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02655815
eigenvalues EBANDS = -2913.54554541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.45718371 eV
energy without entropy = -362.48374187 energy(sigma->0) = -362.46603643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7089955E+02 (-0.7066977E+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 = 14191.35124216
-Hartree energ DENC = -19709.96736155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82797074
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03918717
eigenvalues EBANDS = -2984.45772798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.35673727 eV
energy without entropy = -433.39592444 energy(sigma->0) = -433.36979966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590744E+01 (-0.1588047E+01)
number of electron 184.0000018 magnetization
augmentation part 8.2832279 magnetization
Broyden mixing:
rms(total) = 0.42596E+01 rms(broyden)= 0.42572E+01
rms(prec ) = 0.44196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -19709.96736155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82797074
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937121
eigenvalues EBANDS = -2986.04865588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94748114 eV
energy without entropy = -434.98685234 energy(sigma->0) = -434.96060487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4590110E+02 (-0.1478748E+02)
number of electron 184.0000019 magnetization
augmentation part 6.3905142 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20138.43714908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11652434
PAW double counting = 10122.18492390 -9976.69086604
entropy T*S EENTRO = 0.05024796
eigenvalues EBANDS = -2531.86300522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04637639 eV
energy without entropy = -389.09662435 energy(sigma->0) = -389.06312571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3444106E+01 (-0.1370951E+01)
number of electron 184.0000018 magnetization
augmentation part 6.0975757 magnetization
Broyden mixing:
rms(total) = 0.10389E+01 rms(broyden)= 0.10386E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20281.43664340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32142518
PAW double counting = 15015.46334769 -14870.68979528
entropy T*S EENTRO = 0.02808371
eigenvalues EBANDS = -2392.88163596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60227030 eV
energy without entropy = -385.63035401 energy(sigma->0) = -385.61163154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1468421E+01 (-0.2114173E+00)
number of electron 184.0000018 magnetization
augmentation part 6.1944032 magnetization
Broyden mixing:
rms(total) = 0.43427E+00 rms(broyden)= 0.43419E+00
rms(prec ) = 0.45372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
2.2743 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20354.37471150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28351187
PAW double counting = 17224.01598888 -17079.44997660
entropy T*S EENTRO = 0.04090550
eigenvalues EBANDS = -2322.24251542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13384952 eV
energy without entropy = -384.17475502 energy(sigma->0) = -384.14748469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5395370E+00 (-0.1708152E+00)
number of electron 184.0000017 magnetization
augmentation part 6.1664534 magnetization
Broyden mixing:
rms(total) = 0.13967E+00 rms(broyden)= 0.13951E+00
rms(prec ) = 0.15832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
2.2865 1.0983 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20437.29565264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48557282
PAW double counting = 18917.55393287 -18773.29705216
entropy T*S EENTRO = 0.02497745
eigenvalues EBANDS = -2242.65903865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59431255 eV
energy without entropy = -383.61929000 energy(sigma->0) = -383.60263837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6642154E-01 (-0.3479329E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1589377 magnetization
Broyden mixing:
rms(total) = 0.10523E+00 rms(broyden)= 0.10504E+00
rms(prec ) = 0.12217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
2.3138 1.0744 1.0471 0.7634 0.7634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20453.47566826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89384367
PAW double counting = 18973.95624479 -18829.66827432
entropy T*S EENTRO = 0.03320985
eigenvalues EBANDS = -2226.86019450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52789101 eV
energy without entropy = -383.56110087 energy(sigma->0) = -383.53896096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2643415E-01 (-0.2497039E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1541217 magnetization
Broyden mixing:
rms(total) = 0.98940E-01 rms(broyden)= 0.98740E-01
rms(prec ) = 0.11652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
2.2593 1.3110 1.0895 1.0895 0.9148 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20462.82182135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11500552
PAW double counting = 19005.10474570 -18860.79457463
entropy T*S EENTRO = 0.04094703
eigenvalues EBANDS = -2217.73870688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50145687 eV
energy without entropy = -383.54240389 energy(sigma->0) = -383.51510588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2329316E-01 (-0.2454719E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1574897 magnetization
Broyden mixing:
rms(total) = 0.89067E-01 rms(broyden)= 0.88798E-01
rms(prec ) = 0.10240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
2.1086 1.8238 1.0609 1.0609 0.7457 0.7457 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20477.35233473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33595411
PAW double counting = 18990.42947523 -18846.06396120
entropy T*S EENTRO = 0.04521322
eigenvalues EBANDS = -2203.46545809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47816371 eV
energy without entropy = -383.52337692 energy(sigma->0) = -383.49323478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1534780E-01 (-0.1694632E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1525502 magnetization
Broyden mixing:
rms(total) = 0.71738E-01 rms(broyden)= 0.71462E-01
rms(prec ) = 0.84728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
2.1254 2.1254 1.0909 1.0909 0.7686 0.7686 0.4354 0.4354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20487.25308204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51505875
PAW double counting = 18980.08500490 -18835.69620884
entropy T*S EENTRO = 0.04596055
eigenvalues EBANDS = -2193.75249699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46281591 eV
energy without entropy = -383.50877646 energy(sigma->0) = -383.47813609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1328759E-01 (-0.4579732E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1512424 magnetization
Broyden mixing:
rms(total) = 0.38497E-01 rms(broyden)= 0.38307E-01
rms(prec ) = 0.48887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.5803 2.5803 1.0906 1.0906 0.9295 0.9295 0.8315 0.3956 0.3956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20499.22415724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71073301
PAW double counting = 18973.92632473 -18829.51120896
entropy T*S EENTRO = 0.04405278
eigenvalues EBANDS = -2181.98822039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44952831 eV
energy without entropy = -383.49358109 energy(sigma->0) = -383.46421257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2742369E-02 (-0.1599696E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1488099 magnetization
Broyden mixing:
rms(total) = 0.25385E-01 rms(broyden)= 0.25274E-01
rms(prec ) = 0.32607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.9482 2.6002 1.1288 1.1288 1.0686 0.9236 0.9236 0.5798 0.4133 0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20517.29056618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97088825
PAW double counting = 18951.36012363 -18806.90945686
entropy T*S EENTRO = 0.04453998
eigenvalues EBANDS = -2164.21526253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44678594 eV
energy without entropy = -383.49132593 energy(sigma->0) = -383.46163261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5177582E-02 (-0.8540583E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1477610 magnetization
Broyden mixing:
rms(total) = 0.19176E-01 rms(broyden)= 0.19137E-01
rms(prec ) = 0.24544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
3.4331 2.5252 1.1600 1.1600 0.9936 0.9936 0.9143 0.8575 0.7353 0.4052
0.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20525.81626789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06616273
PAW double counting = 18936.48976100 -18792.03095304
entropy T*S EENTRO = 0.04588936
eigenvalues EBANDS = -2155.79950345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45196353 eV
energy without entropy = -383.49785289 energy(sigma->0) = -383.46725998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7626833E-02 (-0.2860380E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1471622 magnetization
Broyden mixing:
rms(total) = 0.14659E-01 rms(broyden)= 0.14620E-01
rms(prec ) = 0.18590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
3.8698 2.4840 1.5641 1.1640 1.1640 1.0118 1.0118 0.8344 0.8344 0.5996
0.4101 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20532.99349948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12102064
PAW double counting = 18921.19074998 -18776.72466791
entropy T*S EENTRO = 0.04753623
eigenvalues EBANDS = -2148.69367758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45959036 eV
energy without entropy = -383.50712659 energy(sigma->0) = -383.47543577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1000070E-01 (-0.2970496E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1463390 magnetization
Broyden mixing:
rms(total) = 0.12896E-01 rms(broyden)= 0.12856E-01
rms(prec ) = 0.15468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
3.9749 2.4981 1.6396 1.0215 1.0215 1.1179 1.1179 0.9938 0.7076 0.7076
0.5806 0.4091 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20539.61973100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16480517
PAW double counting = 18914.37627034 -18769.91004416
entropy T*S EENTRO = 0.05012734
eigenvalues EBANDS = -2142.12396650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46959106 eV
energy without entropy = -383.51971840 energy(sigma->0) = -383.48630017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4409839E-02 (-0.1849015E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1468875 magnetization
Broyden mixing:
rms(total) = 0.97183E-02 rms(broyden)= 0.97096E-02
rms(prec ) = 0.12020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
3.9714 2.5210 1.7315 1.2938 1.0459 1.0459 1.0389 1.0389 0.8361 0.8361
0.5794 0.5794 0.4099 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20541.38576913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16502507
PAW double counting = 18913.45450293 -18768.98783526
entropy T*S EENTRO = 0.05107191
eigenvalues EBANDS = -2140.36394418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47400090 eV
energy without entropy = -383.52507281 energy(sigma->0) = -383.49102487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5395697E-02 (-0.5986862E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1465095 magnetization
Broyden mixing:
rms(total) = 0.10140E-01 rms(broyden)= 0.10129E-01
rms(prec ) = 0.11610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
4.7982 2.5863 2.2436 1.2810 0.8327 0.8327 1.0460 1.0460 0.9556 0.9556
0.8697 0.8697 0.6008 0.4095 0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20542.84978122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16350556
PAW double counting = 18917.83680996 -18773.37120266
entropy T*S EENTRO = 0.05032849
eigenvalues EBANDS = -2138.90200448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47939659 eV
energy without entropy = -383.52972508 energy(sigma->0) = -383.49617276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3281189E-02 (-0.8331185E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1469277 magnetization
Broyden mixing:
rms(total) = 0.93758E-02 rms(broyden)= 0.93488E-02
rms(prec ) = 0.10507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
4.9901 2.6281 2.2555 1.0358 1.0358 1.2190 0.9203 0.9203 1.0497 1.0497
0.8471 0.8471 0.5902 0.5902 0.4094 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20545.30980399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17326951
PAW double counting = 18914.61769796 -18770.14964099
entropy T*S EENTRO = 0.05052843
eigenvalues EBANDS = -2136.45767646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48267778 eV
energy without entropy = -383.53320621 energy(sigma->0) = -383.49952059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1932878E-02 (-0.3366338E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1469892 magnetization
Broyden mixing:
rms(total) = 0.97976E-02 rms(broyden)= 0.97934E-02
rms(prec ) = 0.11173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
5.9519 2.7810 2.4103 1.3285 1.3285 1.2092 1.0550 1.0550 0.7816 0.7816
0.8841 0.8841 0.7632 0.7632 0.6031 0.4094 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20546.04652147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17678217
PAW double counting = 18914.71896940 -18770.25079970
entropy T*S EENTRO = 0.05083979
eigenvalues EBANDS = -2135.72682861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48461066 eV
energy without entropy = -383.53545045 energy(sigma->0) = -383.50155726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4631399E-02 (-0.7915935E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1465123 magnetization
Broyden mixing:
rms(total) = 0.56203E-02 rms(broyden)= 0.55940E-02
rms(prec ) = 0.61744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
6.1042 3.1072 2.4662 1.3674 1.3674 1.3700 1.0157 1.0157 1.0453 1.0453
0.8901 0.8901 0.6966 0.6966 0.6491 0.6491 0.4094 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20547.37302808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17764857
PAW double counting = 18918.77669685 -18774.30853876
entropy T*S EENTRO = 0.05004783
eigenvalues EBANDS = -2134.40501623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48924206 eV
energy without entropy = -383.53928989 energy(sigma->0) = -383.50592467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3711418E-02 (-0.3811694E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1461718 magnetization
Broyden mixing:
rms(total) = 0.40285E-02 rms(broyden)= 0.40198E-02
rms(prec ) = 0.44455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
6.7425 3.2701 2.3165 1.8950 1.2139 1.2139 1.1482 1.1482 1.0899 1.0899
0.8263 0.8263 0.7040 0.7040 0.7094 0.7094 0.6071 0.4094 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20547.90736271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17486052
PAW double counting = 18922.62907911 -18778.16125849
entropy T*S EENTRO = 0.05018145
eigenvalues EBANDS = -2133.87140113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49295348 eV
energy without entropy = -383.54313493 energy(sigma->0) = -383.50968063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1592488E-02 (-0.7719551E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1462292 magnetization
Broyden mixing:
rms(total) = 0.36603E-02 rms(broyden)= 0.36592E-02
rms(prec ) = 0.39719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
6.9074 3.3529 2.2076 2.2076 1.4862 1.4862 1.0905 1.0905 0.8728 0.8728
0.9630 0.9630 0.7069 0.7069 0.7793 0.7793 0.7855 0.4094 0.4094 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.23982436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17181930
PAW double counting = 18922.09604757 -18777.62720056
entropy T*S EENTRO = 0.05026638
eigenvalues EBANDS = -2133.53860205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49454597 eV
energy without entropy = -383.54481235 energy(sigma->0) = -383.51130143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1021791E-02 (-0.5348858E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1464319 magnetization
Broyden mixing:
rms(total) = 0.16206E-02 rms(broyden)= 0.16110E-02
rms(prec ) = 0.18517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
7.2636 3.6203 2.4334 2.4334 1.5711 1.5711 1.1143 1.1143 1.0244 1.0244
0.8713 0.8713 0.6911 0.6911 0.8126 0.8126 0.8375 0.7732 0.4094 0.4094
0.6219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.34578702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16948830
PAW double counting = 18921.80964257 -18777.34011127
entropy T*S EENTRO = 0.05028841
eigenvalues EBANDS = -2133.43203650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49556776 eV
energy without entropy = -383.54585617 energy(sigma->0) = -383.51233056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1178257E-02 (-0.5657786E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1464150 magnetization
Broyden mixing:
rms(total) = 0.14051E-02 rms(broyden)= 0.14029E-02
rms(prec ) = 0.15530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
7.6463 4.1171 2.5405 2.5405 1.4366 1.4366 1.2943 1.1347 1.1347 1.0781
1.0781 0.8805 0.8805 0.6977 0.6977 0.8345 0.8345 0.4094 0.4094 0.6157
0.7008 0.7008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.46991627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16719721
PAW double counting = 18921.85379891 -18777.38415820
entropy T*S EENTRO = 0.05032706
eigenvalues EBANDS = -2133.30694248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49674601 eV
energy without entropy = -383.54707308 energy(sigma->0) = -383.51352170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5184830E-03 (-0.1819656E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1463861 magnetization
Broyden mixing:
rms(total) = 0.14270E-02 rms(broyden)= 0.14263E-02
rms(prec ) = 0.15589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
7.7774 4.2554 2.5332 2.5332 1.4775 1.4775 1.6078 1.1161 1.1161 0.8812
0.8812 1.0099 1.0099 0.7025 0.7025 0.4094 0.4094 0.8405 0.8405 0.6210
0.7231 0.7743 0.7743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.55472443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16687063
PAW double counting = 18922.07641489 -18777.60692626
entropy T*S EENTRO = 0.05033670
eigenvalues EBANDS = -2133.22218378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49726450 eV
energy without entropy = -383.54760119 energy(sigma->0) = -383.51404340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2145671E-03 (-0.6855351E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1463612 magnetization
Broyden mixing:
rms(total) = 0.65233E-03 rms(broyden)= 0.65115E-03
rms(prec ) = 0.73303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
8.0797 4.6997 2.6244 2.6244 1.8726 1.5947 1.5947 0.8789 0.8789 1.1147
1.1147 1.1267 1.1267 0.6947 0.6947 0.9213 0.9213 0.4094 0.4094 0.8610
0.8610 0.7627 0.7627 0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.58363979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16678233
PAW double counting = 18922.23480913 -18777.76549424
entropy T*S EENTRO = 0.05028787
eigenvalues EBANDS = -2133.19317212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49747906 eV
energy without entropy = -383.54776694 energy(sigma->0) = -383.51424169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2665320E-03 (-0.1199362E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1463375 magnetization
Broyden mixing:
rms(total) = 0.47031E-03 rms(broyden)= 0.46992E-03
rms(prec ) = 0.53115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
8.2510 4.9611 2.6444 2.6444 2.0351 1.6145 1.6145 0.8911 0.8911 0.6977
0.6977 0.9980 0.9980 1.1217 1.1217 1.0492 1.0492 0.4094 0.4094 0.8774
0.8774 0.8123 0.8123 0.7663 0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.62213771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16660106
PAW double counting = 18922.21213203 -18777.74292944
entropy T*S EENTRO = 0.05029484
eigenvalues EBANDS = -2133.15465413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49774560 eV
energy without entropy = -383.54804043 energy(sigma->0) = -383.51451054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9729482E-04 (-0.3811078E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1463137 magnetization
Broyden mixing:
rms(total) = 0.36861E-03 rms(broyden)= 0.36782E-03
rms(prec ) = 0.40213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
8.3894 5.2959 2.6973 2.6973 2.1896 1.4190 1.4190 1.4344 1.4344 1.3528
0.8712 0.8712 1.0244 1.0244 0.6963 0.6963 0.9978 0.9978 0.8659 0.8659
0.4094 0.4094 0.7559 0.7559 0.7406 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.64526668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16672293
PAW double counting = 18922.24925673 -18777.78010768
entropy T*S EENTRO = 0.05027556
eigenvalues EBANDS = -2133.13167151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49784289 eV
energy without entropy = -383.54811845 energy(sigma->0) = -383.51460141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6855951E-04 (-0.4485862E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1463059 magnetization
Broyden mixing:
rms(total) = 0.52826E-03 rms(broyden)= 0.52728E-03
rms(prec ) = 0.58222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
8.4937 5.4983 2.6491 2.6491 1.6777 1.6777 1.6631 1.6631 1.5789 1.5789
0.8766 0.8766 1.0476 1.0476 0.6968 0.6968 1.0156 1.0156 0.8896 0.8896
0.4094 0.4094 0.7851 0.7851 0.6183 0.7212 0.7212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.64957524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16645237
PAW double counting = 18922.17704647 -18777.70790590
entropy T*S EENTRO = 0.05023832
eigenvalues EBANDS = -2133.12711522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49791145 eV
energy without entropy = -383.54814977 energy(sigma->0) = -383.51465756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2764327E-04 (-0.2312624E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1463198 magnetization
Broyden mixing:
rms(total) = 0.42226E-03 rms(broyden)= 0.42157E-03
rms(prec ) = 0.45701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
8.4695 5.8639 2.9241 2.3326 2.1014 2.1014 1.6141 1.6141 1.3227 1.3227
1.1107 1.1107 0.8709 0.8709 0.6967 0.6967 0.4094 0.4094 0.9627 0.9627
0.8613 0.8613 0.9368 0.9368 0.7584 0.7584 0.6187 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.64903535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16624241
PAW double counting = 18922.09758175 -18777.62839767
entropy T*S EENTRO = 0.05023992
eigenvalues EBANDS = -2133.12751791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49793909 eV
energy without entropy = -383.54817902 energy(sigma->0) = -383.51468573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2178374E-04 (-0.1098135E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1463176 magnetization
Broyden mixing:
rms(total) = 0.21670E-03 rms(broyden)= 0.21644E-03
rms(prec ) = 0.23684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6058
8.6404 5.9888 2.9421 2.6179 2.4029 2.4029 1.6023 1.6023 1.3727 1.3727
1.2058 1.2058 0.8741 0.8741 0.9990 0.9990 0.6966 0.6966 0.9668 0.9668
0.8744 0.8744 0.4094 0.4094 0.7472 0.7472 0.6186 0.7287 0.7287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.65644725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16634929
PAW double counting = 18922.07417373 -18777.60501610
entropy T*S EENTRO = 0.05025502
eigenvalues EBANDS = -2133.12022333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49796088 eV
energy without entropy = -383.54821590 energy(sigma->0) = -383.51471255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1427175E-04 (-0.9045149E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1463157 magnetization
Broyden mixing:
rms(total) = 0.19205E-03 rms(broyden)= 0.19177E-03
rms(prec ) = 0.21235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
8.7049 6.4113 3.3969 2.6156 2.6156 2.3798 1.5804 1.5804 1.4205 1.4205
1.1604 1.1604 1.2107 0.8769 0.8769 0.9968 0.9968 0.6967 0.6967 0.4094
0.4094 0.8553 0.8553 0.9114 0.9114 0.6187 0.7724 0.7724 0.7878 0.7878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.66395000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16636259
PAW double counting = 18922.03601072 -18777.56684987
entropy T*S EENTRO = 0.05025975
eigenvalues EBANDS = -2133.11275609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49797515 eV
energy without entropy = -383.54823490 energy(sigma->0) = -383.51472840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1287755E-04 (-0.4996687E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1463229 magnetization
Broyden mixing:
rms(total) = 0.95090E-04 rms(broyden)= 0.94409E-04
rms(prec ) = 0.10322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6406
8.8242 6.6675 4.0237 2.4744 2.4744 1.9513 1.9513 1.4213 1.4213 1.3782
1.3782 1.2558 1.2558 1.2080 0.8751 0.8751 1.0353 1.0353 0.6967 0.6967
0.4094 0.4094 0.8676 0.8676 0.6186 0.7804 0.7804 0.8374 0.8374 0.7748
0.7748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.66665337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16635943
PAW double counting = 18921.98563950 -18777.51644701
entropy T*S EENTRO = 0.05026420
eigenvalues EBANDS = -2133.11009853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49798803 eV
energy without entropy = -383.54825223 energy(sigma->0) = -383.51474276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5597101E-05 (-0.3861096E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1463229 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.35124216
-Hartree energ DENC = -20548.66898998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16636942
PAW double counting = 18921.94092302 -18777.47172275
entropy T*S EENTRO = 0.05027338
eigenvalues EBANDS = -2133.10779447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49799362 eV
energy without entropy = -383.54826700 energy(sigma->0) = -383.51475142
--------------------------------------------------------------------------------------------------------
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 -57.5884 2 -57.4267 3 -57.9699 4 -57.6511 5 -57.5654
6 -58.0306 7 -93.0716 8 -93.5241 9 -93.0491 10 -92.7883
11 -92.7725 12 -93.1786 13 -93.5800 14 -93.1359 15 -92.8230
16 -92.7783 17 -79.3725 18 -79.7095 19 -80.4343 20 -80.2458
21 -79.5126 22 -79.8175 23 -80.4998 24 -80.3004 25 -71.9751
26 -72.2252 27 -72.2448 28 -71.9362 29 -72.1667 30 -72.3261
31 -41.7049 32 -41.6107 33 -43.4111 34 -41.2228 35 -41.1790
36 -41.2825 37 -41.7661 38 -41.8016 39 -41.7360 40 -44.7561
41 -44.6892 42 -39.7461 43 -39.7294 44 -39.6941 45 -39.7619
46 -39.7242 47 -39.8015 48 -42.9175 49 -42.9445 50 -42.9034
51 -42.9576 52 -41.7739 53 -41.6840 54 -43.5494 55 -41.3825
56 -41.3252 57 -41.4741 58 -41.8235 59 -41.8535 60 -41.8014
61 -44.8276 62 -44.7356 63 -39.9124 64 -39.8462 65 -39.8442
66 -39.8257 67 -39.7275 68 -39.7785 69 -42.8577 70 -42.8360
71 -43.0452 72 -43.0840
E-fermi : -5.1844 XC(G=0): -1.0338 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0643 2.00000
2 -25.0091 2.00000
3 -24.5162 2.00000
4 -24.4519 2.00000
5 -24.1633 2.00000
6 -24.0597 2.00000
7 -23.6550 2.00000
8 -23.5300 2.00000
9 -20.5173 2.00000
10 -20.5094 2.00000
11 -20.3208 2.00000
12 -20.3160 2.00000
13 -19.5408 2.00000
14 -19.5318 2.00000
15 -17.3023 2.00000
16 -17.2307 2.00000
17 -16.8120 2.00000
18 -16.7036 2.00000
19 -16.4058 2.00000
20 -16.2793 2.00000
21 -13.7181 2.00000
22 -13.5930 2.00000
23 -13.3747 2.00000
24 -13.2273 2.00000
25 -12.8038 2.00000
26 -12.7588 2.00000
27 -12.5605 2.00000
28 -12.5126 2.00000
29 -12.2654 2.00000
30 -12.1329 2.00000
31 -11.7095 2.00000
32 -11.6207 2.00000
33 -11.4614 2.00000
34 -11.3543 2.00000
35 -11.3074 2.00000
36 -11.2526 2.00000
37 -10.5672 2.00000
38 -10.5153 2.00000
39 -10.2521 2.00000
40 -10.1776 2.00000
41 -10.0147 2.00000
42 -9.9272 2.00000
43 -9.8574 2.00000
44 -9.7854 2.00000
45 -9.6568 2.00000
46 -9.6345 2.00000
47 -9.5561 2.00000
48 -9.4958 2.00000
49 -9.4506 2.00000
50 -9.3864 2.00000
51 -9.2825 2.00000
52 -9.1909 2.00000
53 -9.1582 2.00000
54 -9.0996 2.00000
55 -9.0810 2.00000
56 -8.9431 2.00000
57 -8.8073 2.00000
58 -8.7175 2.00000
59 -8.6416 2.00000
60 -8.6369 2.00000
61 -8.4748 2.00000
62 -8.4426 2.00000
63 -8.2247 2.00000
64 -8.1863 2.00000
65 -8.1042 2.00000
66 -8.0711 2.00000
67 -7.9249 2.00000
68 -7.9242 2.00000
69 -7.8594 2.00000
70 -7.7936 2.00000
71 -7.5269 2.00000
72 -7.4650 2.00000
73 -7.4331 2.00000
74 -7.3518 2.00000
75 -7.1912 2.00000
76 -7.1051 2.00000
77 -7.0698 2.00000
78 -7.0404 2.00000
79 -6.8800 2.00000
80 -6.8486 2.00000
81 -6.7731 2.00000
82 -6.7301 2.00000
83 -6.7088 2.00000
84 -6.5669 2.00000
85 -6.0985 2.00000
86 -6.0476 2.00000
87 -5.9532 2.00000
88 -5.8932 2.00001
89 -5.3952 2.05973
90 -5.3943 2.05905
91 -5.3434 1.97741
92 -5.3200 1.90380
93 -0.8345 -0.00000
94 -0.7656 -0.00000
95 -0.3755 -0.00000
96 -0.3232 -0.00000
97 -0.2014 -0.00000
98 -0.1084 -0.00000
99 -0.0530 -0.00000
100 -0.0281 -0.00000
101 0.1458 0.00000
102 0.2457 0.00000
103 0.2858 0.00000
104 0.3400 0.00000
105 0.3815 0.00000
106 0.4076 0.00000
107 0.5213 0.00000
108 0.5299 0.00000
109 0.5530 0.00000
110 0.6097 0.00000
111 0.6451 0.00000
112 0.6657 0.00000
113 0.6773 0.00000
114 0.7010 0.00000
115 0.7522 0.00000
116 0.7745 0.00000
117 0.8026 0.00000
118 0.8192 0.00000
119 0.8348 0.00000
120 0.8529 0.00000
121 0.9082 0.00000
122 0.9229 0.00000
123 0.9291 0.00000
124 1.0477 0.00000
125 1.0564 0.00000
126 1.0831 0.00000
127 1.0986 0.00000
128 1.1149 0.00000
129 1.1600 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 -0.013 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 -0.013 -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 0.102 0.202 -0.039 0.015 0.031 -0.006
-3.071 1.329 -0.077 -0.159 0.038 -0.008 -0.017 0.004
0.102 -0.077 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.038 -0.005 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 5017.68112 3841.39655 5332.26081 627.26006 -454.01435 1358.96990
Hartree 7002.96927 5973.56846 7572.12963 527.97459 -382.00378 1311.54876
E(xc) -723.79281 -724.05436 -723.86007 0.27097 -0.29853 -0.09186
Local -14012.33806-11804.17765-14871.57986 -1147.37094 814.35832 -2672.42328
n-local -65.19340 -62.82142 -64.56070 0.01796 -0.19091 -1.20139
augment 10.95590 10.19397 10.07255 -0.35666 1.46067 -0.05893
Kinetic 2745.90830 2741.79629 2721.63914 -7.37658 20.56332 3.58985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0469318 -11.3354130 -11.1357630 0.4193961 -0.1252657 0.3330485
in kB -1.9665715 -2.0179269 -1.9823852 0.0746608 -0.0222998 0.0592892
external PRESSURE = -1.9889612 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
-----------------------------------------------------------------------------------------------
0.962E+02 -.310E+02 -.107E+03 -.950E+02 0.296E+02 0.103E+03 -.118E+01 0.137E+01 0.327E+01 0.858E-04 -.477E-05 0.402E-04
0.552E+02 0.183E+03 0.272E+02 -.549E+02 -.180E+03 -.269E+02 -.317E+00 -.301E+01 -.288E+00 0.140E-03 0.126E-04 0.145E-04
0.152E+03 0.112E+03 0.249E+02 -.151E+03 -.109E+03 -.247E+02 -.166E+01 -.258E+01 -.244E+00 0.443E-04 0.212E-04 0.569E-05
-.128E+03 -.293E+02 -.105E+03 0.125E+03 0.295E+02 0.102E+03 0.266E+01 -.210E+00 0.259E+01 -.119E-03 0.492E-04 -.449E-04
0.778E+02 -.574E+02 -.919E+02 -.749E+02 0.568E+02 0.907E+02 -.284E+01 0.570E+00 0.123E+01 -.333E-03 0.114E-03 -.194E-03
0.541E+02 -.149E+03 -.630E+02 -.519E+02 0.147E+03 0.617E+02 -.220E+01 0.167E+01 0.125E+01 -.968E-04 -.954E-04 0.430E-04
0.813E+02 0.546E+02 -.159E+01 -.835E+02 -.565E+02 0.854E-02 0.225E+01 0.185E+01 0.161E+01 0.118E-03 -.143E-04 -.828E-05
0.115E+03 0.231E+02 -.217E+02 -.115E+03 -.259E+02 0.233E+02 0.143E+00 0.285E+01 -.164E+01 0.358E-04 -.169E-04 0.106E-04
-.264E+02 -.160E+03 0.260E+02 0.280E+02 0.162E+03 -.272E+02 -.159E+01 -.241E+01 0.122E+01 0.587E-03 -.126E-03 0.667E-04
-.520E+02 0.955E+02 0.757E+02 0.536E+02 -.964E+02 -.765E+02 -.160E+01 0.891E+00 0.846E+00 -.470E-04 0.652E-03 0.117E-03
0.141E+02 0.162E+03 -.755E+02 -.143E+02 -.164E+03 0.769E+02 0.180E+00 0.219E+01 -.135E+01 0.314E-03 0.193E-03 -.483E-03
-.318E+02 -.496E+02 -.468E+02 0.300E+02 0.524E+02 0.473E+02 0.174E+01 -.276E+01 -.519E+00 -.210E-03 0.178E-03 -.124E-03
-.396E+02 -.885E+02 -.561E+02 0.376E+02 0.881E+02 0.587E+02 0.200E+01 0.427E+00 -.264E+01 -.134E-03 -.697E-04 -.273E-04
-.206E+03 0.102E+03 0.501E+02 0.208E+03 -.104E+03 -.516E+02 -.200E+01 0.221E+01 0.150E+01 0.224E-03 0.264E-03 -.278E-03
0.550E+02 0.993E+02 0.875E+02 -.569E+02 -.996E+02 -.891E+02 0.189E+01 0.296E+00 0.157E+01 -.420E-03 0.178E-03 -.132E-03
0.784E+02 0.110E+03 -.990E+02 -.796E+02 -.110E+03 0.101E+03 0.115E+01 0.905E-01 -.220E+01 -.520E-03 -.173E-04 -.289E-03
-.888E+02 -.637E+02 0.261E+03 0.125E+03 0.607E+02 -.272E+03 -.359E+02 0.301E+01 0.106E+02 0.200E-03 -.339E-04 0.752E-04
0.720E+02 -.559E+02 -.103E+03 -.790E+02 0.530E+02 0.120E+03 0.695E+01 0.289E+01 -.175E+02 0.509E-03 -.173E-04 -.339E-04
0.620E+02 -.111E+03 0.243E+03 -.282E+02 0.103E+03 -.241E+03 -.338E+02 0.875E+01 -.162E+01 0.114E-03 -.622E-04 -.197E-04
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0.766E+01 -.626E+02 -.271E+02 -.772E+01 0.650E+02 0.290E+02 0.606E-01 -.244E+01 -.189E+01 0.860E-04 -.503E-04 -.268E-04
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0.256E+02 0.598E+02 -.153E+01 -.276E+02 -.619E+02 0.280E+00 0.194E+01 0.205E+01 0.125E+01 0.518E-04 0.349E-04 -.371E-04
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0.857E+02 -.191E+02 -.260E+02 -.924E+02 0.214E+02 0.248E+02 0.673E+01 -.224E+01 0.114E+01 -.107E-03 0.673E-04 -.506E-04
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-.365E+02 -.624E+02 0.748E+02 0.395E+02 0.693E+02 -.777E+02 -.303E+01 -.685E+01 0.292E+01 -.440E-04 -.170E-04 0.271E-05
0.145E+02 -.428E+01 -.813E+02 -.145E+02 0.331E+01 0.866E+02 0.458E-01 0.976E+00 -.529E+01 -.670E-04 0.582E-04 -.608E-04
0.416E+02 0.252E+02 0.520E+01 -.448E+02 -.289E+02 -.752E+01 0.321E+01 0.370E+01 0.235E+01 -.117E-03 0.665E-04 -.721E-04
0.406E+02 -.651E+02 -.101E+02 -.427E+02 0.699E+02 0.930E+01 0.215E+01 -.481E+01 0.808E+00 -.603E-04 -.467E-04 -.320E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 -.195E-04 -.447E-04 0.168E-04
0.425E+01 -.354E+02 -.735E+02 -.401E+01 0.359E+02 0.788E+02 -.229E+00 -.560E+00 -.532E+01 -.227E-04 -.175E-04 0.730E-05
0.620E+02 -.147E+02 -.430E+00 -.668E+02 0.124E+02 -.671E+00 0.474E+01 0.232E+01 0.110E+01 -.145E-04 -.204E-04 0.765E-05
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-.463E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.720E+00 0.158E+00 0.298E+01 0.294E-04 0.444E-04 -.318E-04
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.244E+01 0.843E+00 -.171E+01 0.817E-04 0.203E-04 -.514E-04
0.374E+02 0.436E+02 -.238E+00 -.400E+02 -.450E+02 0.122E+01 0.263E+01 0.134E+01 -.984E+00 -.987E-04 0.190E-04 -.224E-04
0.704E+01 0.129E+01 0.522E+02 -.758E+01 0.498E+00 -.547E+02 0.540E+00 -.179E+01 0.249E+01 -.758E-04 0.590E-04 -.133E-04
0.375E+02 -.276E+01 -.276E+02 -.398E+02 0.475E+01 0.278E+02 0.231E+01 -.200E+01 -.205E+00 -.152E-03 0.786E-04 -.678E-04
0.185E+02 0.570E+02 -.250E+02 -.196E+02 -.598E+02 0.253E+02 0.109E+01 0.285E+01 -.394E+00 -.889E-04 -.628E-04 -.480E-04
-.283E+02 -.574E+02 -.553E+02 0.295E+02 0.638E+02 0.569E+02 -.132E+01 -.671E+01 -.168E+01 0.417E-04 0.241E-03 0.416E-04
-.752E+02 0.565E+02 -.450E+02 0.804E+02 -.603E+02 0.464E+02 -.552E+01 0.398E+01 -.148E+01 0.186E-03 -.102E-03 0.269E-04
-.702E+02 0.114E+02 0.648E+02 0.754E+02 -.983E+01 -.697E+02 -.516E+01 -.156E+01 0.480E+01 0.151E-03 0.492E-04 -.120E-03
-.349E+02 0.834E+02 -.332E+02 0.369E+02 -.889E+02 0.376E+02 -.196E+01 0.545E+01 -.436E+01 0.551E-04 -.144E-03 0.109E-03
-----------------------------------------------------------------------------------------------
0.393E+02 -.587E+02 -.317E+02 -.121E-12 0.369E-12 0.000E+00 -.393E+02 0.587E+02 0.317E+02 -.447E-03 0.283E-02 -.321E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23292 10.56440 4.71058 -0.007748 -0.001489 -0.004440
7.78892 7.95946 3.98043 -0.008762 -0.001626 -0.001177
3.88394 9.14068 3.22937 -0.003758 0.003159 -0.001115
19.57872 12.75463 7.47863 0.014599 -0.007200 0.003320
16.68613 11.59873 7.50776 0.020468 -0.021868 0.018775
18.07681 15.49473 7.47644 0.007049 0.000354 -0.002734
7.84883 9.82277 4.08249 0.026401 0.008097 0.029356
4.83199 10.73399 3.49626 -0.006288 -0.000326 -0.006503
10.59303 10.80975 5.22649 0.022554 0.013860 -0.005008
13.26447 9.51741 5.23004 -0.003842 -0.014118 -0.002704
11.02343 8.46589 7.09214 0.006860 0.006257 -0.002367
18.39514 11.47713 6.76423 -0.013588 0.024573 -0.017941
19.50596 14.48672 6.80562 -0.007088 -0.007667 -0.012836
19.30037 8.42398 6.70827 -0.008952 -0.012238 -0.003457
17.35213 6.39555 5.65126 0.013195 -0.015252 -0.020479
17.19836 7.31204 8.57561 -0.110357 -0.060589 -0.102144
8.22522 10.47983 2.61280 -0.014303 -0.005413 -0.010444
9.04979 10.23046 5.14629 -0.037293 -0.011208 -0.025583
5.56593 11.25110 2.08175 0.001859 0.004091 -0.003056
3.77251 11.95653 3.90303 0.003029 0.000514 0.003605
18.31334 11.64369 5.11898 -0.008892 -0.009554 0.022062
18.98721 9.98284 7.12477 0.012462 -0.012662 0.006445
19.38309 14.26830 5.14795 -0.002282 -0.009290 0.020237
20.93328 15.31441 7.04128 0.012633 0.037671 0.024378
11.63477 9.55052 5.85071 -0.001726 0.008031 -0.009156
10.14878 9.22174 8.37346 -0.022495 -0.026126 -0.036414
13.91465 11.11617 5.31569 -0.015685 -0.021738 -0.002976
17.93975 7.37966 6.97920 0.002137 0.006408 -0.018945
18.25009 7.68728 9.87313 0.499516 0.100194 0.322797
18.40118 5.13861 5.08826 -0.124434 0.147163 -0.029668
5.88309 9.99306 5.58786 0.006759 0.003998 -0.002911
6.46769 11.58172 5.07167 0.004538 -0.001710 -0.002103
7.46118 10.88920 2.15407 0.011269 -0.011267 0.005193
7.63362 7.49886 4.96759 -0.003334 -0.000441 -0.002799
8.74044 7.57950 3.57839 -0.001816 -0.008528 0.001271
6.98561 7.62003 3.30855 0.002625 -0.004518 0.005734
3.08854 9.26567 2.47845 0.004324 0.003214 0.001067
3.41688 8.78703 4.16217 -0.002274 0.001511 -0.001020
4.55478 8.34321 2.87563 -0.002696 -0.001598 -0.001185
5.00997 11.71361 1.43477 -0.000145 0.000353 0.002334
2.92011 11.70827 4.29155 -0.000771 -0.003004 0.001218
11.08646 11.21085 3.87861 -0.003133 -0.000388 0.013514
10.55871 11.98686 6.14313 -0.002404 -0.009521 -0.002381
13.98857 8.47184 6.02199 -0.003896 0.016764 -0.016979
13.32863 9.16592 3.77895 -0.011551 -0.006384 0.010601
10.08034 7.48333 6.48629 -0.006040 -0.005192 -0.000391
12.20838 7.78097 7.67928 0.000177 -0.002688 0.003709
9.20039 9.55131 8.20658 0.007192 -0.003734 0.002563
10.62808 9.83141 9.03119 0.011053 0.023447 0.022392
14.61337 11.40775 4.63484 -0.000357 0.003839 0.007965
14.08282 11.55827 6.21706 -0.012456 0.007514 -0.036889
19.45220 12.78301 8.57448 0.012719 0.007125 0.004248
20.60105 12.38034 7.29160 0.006480 0.009492 0.004065
18.68902 12.48643 4.78778 0.000265 0.006806 0.002560
16.68752 11.40429 8.59070 0.015164 0.006227 0.000440
16.03412 10.85192 7.03051 -0.000203 -0.004741 0.022466
16.24780 12.59408 7.33781 -0.007129 0.008673 0.000136
18.05363 16.50327 7.03569 -0.001248 0.004146 -0.002324
18.13845 15.60566 8.57061 0.004688 0.000686 -0.002617
17.11435 15.01177 7.24973 0.001613 -0.000569 -0.002566
19.61666 15.01773 4.57829 0.007392 0.014046 -0.012015
20.94240 16.01526 7.71127 0.002029 -0.013293 -0.015315
19.64458 8.32250 5.25639 0.003143 0.000248 0.004501
20.47575 8.01638 7.52978 0.007112 -0.003799 0.005158
16.09850 5.75740 6.14446 -0.001573 -0.000728 0.000741
17.10668 7.25323 4.45796 0.001354 -0.000413 -0.000125
16.08047 8.29824 8.67271 0.001858 -0.012193 -0.011886
16.68461 5.92107 8.75274 0.009473 0.018823 -0.012908
18.45144 8.66348 10.10441 -0.079217 -0.247171 -0.076395
19.06956 7.10469 10.07882 -0.313209 0.192960 -0.091025
19.13774 5.36262 4.42518 0.042023 0.002404 -0.037485
18.68539 4.38502 5.70468 0.044933 -0.112402 0.077616
-----------------------------------------------------------------------------------
total drift: 0.020038 -0.042066 0.020636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4979936238 eV
energy without entropy= -383.5482670005 energy(sigma->0) = -383.51475142
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.671 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.980 0.235 1.894
16 0.680 0.982 0.239 1.901
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.234 0.014 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.236 0.014 3.211
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
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 0.152
69 0.159 0.004 0.000 0.163
70 0.159 0.004 0.000 0.163
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 754.920
User time (sec): 671.288
System time (sec): 83.632
Elapsed time (sec): 755.148
Maximum memory used (kb): 1317964.
Average memory used (kb): N/A
Minor page faults: 409457
Major page faults: 0
Voluntary context switches: 12891