iterations/neb0_image02_iter28_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 04:02:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.369 0.470- 14 1.74 15 1.76 16 1.76
29 0.611 0.384 0.663- 70 1.01 69 1.01 16 1.72
30 0.616 0.256 0.343- 71 1.02 72 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.382 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.49
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.01
70 0.638 0.355 0.676- 29 1.01
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205110940 0.528756940 0.309817280
0.257039370 0.398527800 0.261102230
0.126835660 0.457481810 0.211120970
0.655136560 0.637163420 0.502785640
0.558570500 0.579400640 0.504294390
0.605152730 0.774260990 0.502744030
0.259028530 0.491704480 0.268050080
0.158376560 0.537200150 0.228886360
0.350518900 0.540938400 0.344150650
0.439660070 0.476416800 0.344752890
0.364903780 0.423848790 0.468573410
0.615633460 0.573315620 0.455029000
0.652713770 0.723814900 0.457966210
0.645973980 0.420679650 0.451284890
0.581070130 0.319234070 0.380775880
0.575882670 0.365037370 0.575669230
0.271616740 0.524717670 0.170169570
0.299014110 0.511965030 0.338934080
0.182825870 0.562923400 0.134503840
0.123055760 0.598351720 0.255920970
0.613176010 0.581608840 0.345397600
0.635403880 0.498564190 0.479233530
0.648413560 0.712994310 0.347486540
0.700315250 0.765225790 0.473505830
0.385268450 0.478052760 0.385808130
0.335698200 0.461552670 0.553969170
0.461636320 0.556117790 0.350869390
0.600653510 0.368501300 0.469548910
0.611262110 0.383978190 0.662670470
0.615966770 0.256499420 0.343393580
0.193483230 0.500143010 0.368289580
0.212960120 0.579608420 0.333933070
0.246130170 0.544939710 0.139419610
0.251875450 0.375478350 0.326903930
0.288765450 0.379510150 0.234325910
0.230271780 0.381509370 0.216343600
0.100341390 0.463713390 0.161035140
0.111279500 0.439750190 0.273284300
0.149241650 0.417673820 0.187507040
0.164343430 0.586153070 0.091386650
0.094666360 0.585938260 0.281942090
0.366919940 0.560985060 0.254249300
0.349364720 0.599829060 0.405224340
0.463662850 0.423954460 0.397350280
0.441759390 0.459015420 0.247936820
0.333451380 0.374698950 0.428226170
0.404375200 0.389553710 0.507785320
0.304090760 0.478027980 0.542876340
0.351669020 0.492061970 0.597900690
0.484558990 0.571037440 0.304944110
0.467363620 0.578348550 0.410788970
0.651005510 0.638648570 0.575879250
0.689211290 0.618451050 0.490299710
0.625596870 0.623862140 0.323476810
0.558631700 0.569565870 0.576453530
0.536594900 0.542353020 0.472455460
0.544082700 0.629317900 0.493222360
0.604405260 0.824664120 0.473298540
0.607197720 0.779811310 0.575677970
0.573081150 0.750112010 0.487555790
0.656484690 0.750366510 0.309526060
0.700685200 0.800187180 0.518214760
0.657456060 0.415613920 0.354604580
0.685148980 0.400308780 0.506205760
0.539294820 0.287405270 0.413805090
0.572895780 0.362171290 0.301362970
0.538692180 0.414413600 0.582285900
0.558795710 0.295639060 0.587678750
0.617635570 0.432500870 0.677794560
0.638129490 0.354848720 0.676053380
0.640630180 0.267611890 0.299213870
0.625533550 0.218684610 0.384675020
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)
0.20511094 0.52875694 0.30981728
0.25703937 0.39852780 0.26110223
0.12683566 0.45748181 0.21112097
0.65513656 0.63716342 0.50278564
0.55857050 0.57940064 0.50429439
0.60515273 0.77426099 0.50274403
0.25902853 0.49170448 0.26805008
0.15837656 0.53720015 0.22888636
0.35051890 0.54093840 0.34415065
0.43966007 0.47641680 0.34475289
0.36490378 0.42384879 0.46857341
0.61563346 0.57331562 0.45502900
0.65271377 0.72381490 0.45796621
0.64597398 0.42067965 0.45128489
0.58107013 0.31923407 0.38077588
0.57588267 0.36503737 0.57566923
0.27161674 0.52471767 0.17016957
0.29901411 0.51196503 0.33893408
0.18282587 0.56292340 0.13450384
0.12305576 0.59835172 0.25592097
0.61317601 0.58160884 0.34539760
0.63540388 0.49856419 0.47923353
0.64841356 0.71299431 0.34748654
0.70031525 0.76522579 0.47350583
0.38526845 0.47805276 0.38580813
0.33569820 0.46155267 0.55396917
0.46163632 0.55611779 0.35086939
0.60065351 0.36850130 0.46954891
0.61126211 0.38397819 0.66267047
0.61596677 0.25649942 0.34339358
0.19348323 0.50014301 0.36828958
0.21296012 0.57960842 0.33393307
0.24613017 0.54493971 0.13941961
0.25187545 0.37547835 0.32690393
0.28876545 0.37951015 0.23432591
0.23027178 0.38150937 0.21634360
0.10034139 0.46371339 0.16103514
0.11127950 0.43975019 0.27328430
0.14924165 0.41767382 0.18750704
0.16434343 0.58615307 0.09138665
0.09466636 0.58593826 0.28194209
0.36691994 0.56098506 0.25424930
0.34936472 0.59982906 0.40522434
0.46366285 0.42395446 0.39735028
0.44175939 0.45901542 0.24793682
0.33345138 0.37469895 0.42822617
0.40437520 0.38955371 0.50778532
0.30409076 0.47802798 0.54287634
0.35166902 0.49206197 0.59790069
0.48455899 0.57103744 0.30494411
0.46736362 0.57834855 0.41078897
0.65100551 0.63864857 0.57587925
0.68921129 0.61845105 0.49029971
0.62559687 0.62386214 0.32347681
0.55863170 0.56956587 0.57645353
0.53659490 0.54235302 0.47245546
0.54408270 0.62931790 0.49322236
0.60440526 0.82466412 0.47329854
0.60719772 0.77981131 0.57567797
0.57308115 0.75011201 0.48755579
0.65648469 0.75036651 0.30952606
0.70068520 0.80018718 0.51821476
0.65745606 0.41561392 0.35460458
0.68514898 0.40030878 0.50620576
0.53929482 0.28740527 0.41380509
0.57289578 0.36217129 0.30136297
0.53869218 0.41441360 0.58228590
0.55879571 0.29563906 0.58767875
0.61763557 0.43250087 0.67779456
0.63812949 0.35484872 0.67605338
0.64063018 0.26761189 0.29921387
0.62553355 0.21868461 0.38467502
position of ions in cartesian coordinates (Angst):
6.15332820 10.57513880 4.64725920
7.71118110 7.97055600 3.91653345
3.80506980 9.14963620 3.16681455
19.65409680 12.74326840 7.54178460
16.75711500 11.58801280 7.56441585
18.15458190 15.48521980 7.54116045
7.77085590 9.83408960 4.02075120
4.75129680 10.74400300 3.43329540
10.51556700 10.81876800 5.16225975
13.18980210 9.52833600 5.17129335
10.94711340 8.47697580 7.02860115
18.46900380 11.46631240 6.82543500
19.58141310 14.47629800 6.86949315
19.37921940 8.41359300 6.76927335
17.43210390 6.38468140 5.71163820
17.27648010 7.30074740 8.63503845
8.14850220 10.49435340 2.55254355
8.97042330 10.23930060 5.08401120
5.48477610 11.25846800 2.01755760
3.69167280 11.96703440 3.83881455
18.39528030 11.63217680 5.18096400
19.06211640 9.97128380 7.18850295
19.45240680 14.25988620 5.21229810
21.00945750 15.30451580 7.10258745
11.55805350 9.56105520 5.78712195
10.07094600 9.23105340 8.30953755
13.84908960 11.12235580 5.26304085
18.01960530 7.37002600 7.04323365
18.33786330 7.67956380 9.94005705
18.47900310 5.12998840 5.15090370
5.80449690 10.00286020 5.52434370
6.38880360 11.59216840 5.00899605
7.38390510 10.89879420 2.09129415
7.55626350 7.50956700 4.90355895
8.66296350 7.59020300 3.51488865
6.90815340 7.63018740 3.24515400
3.01024170 9.27426780 2.41552710
3.33838500 8.79500380 4.09926450
4.47724950 8.35347640 2.81260560
4.93030290 11.72306140 1.37079975
2.83999080 11.71876520 4.22913135
11.00759820 11.21970120 3.81373950
10.48094160 11.99658120 6.07836510
13.90988550 8.47908920 5.96025420
13.25278170 9.18030840 3.71905230
10.00354140 7.49397900 6.42339255
12.13125600 7.79107420 7.61677980
9.12272280 9.56055960 8.14314510
10.55007060 9.84123940 8.96851035
14.53676970 11.42074880 4.57416165
14.02090860 11.56697100 6.16183455
19.53016530 12.77297140 8.63818875
20.67633870 12.36902100 7.35449565
18.76790610 12.47724280 4.85215215
16.75895100 11.39131740 8.64680295
16.09784700 10.84706040 7.08683190
16.32248100 12.58635800 7.39833540
18.13215780 16.49328240 7.09947810
18.21593160 15.59622620 8.63516955
17.19243450 15.00224020 7.31333685
19.69454070 15.00733020 4.64289090
21.02055600 16.00374360 7.77322140
19.72368180 8.31227840 5.31906870
20.55446940 8.00617560 7.59308640
16.17884460 5.74810540 6.20707635
17.18687340 7.24342580 4.52044455
16.16076540 8.28827200 8.73428850
16.76387130 5.91278120 8.81518125
18.52906710 8.65001740 10.16691840
19.14388470 7.09697440 10.14080070
19.21890540 5.35223780 4.48820805
18.76600650 4.37369220 5.77012530
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2390
Maximum index for augmentation-charges 1427 (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) : 0.1447985E+04 (-0.4419259E+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 = 13991.14238606
-Hartree energ DENC = -19509.68333552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77039853
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00778389
eigenvalues EBANDS = -1103.10217994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.98500520 eV
energy without entropy = 1447.97722131 energy(sigma->0) = 1447.98241057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223568E+04 (-0.1146919E+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 = 13991.14238606
-Hartree energ DENC = -19509.68333552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77039853
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05675670
eigenvalues EBANDS = -2326.71878206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.41737589 eV
energy without entropy = 224.36061919 energy(sigma->0) = 224.39845699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872848E+03 (-0.5841540E+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 = 13991.14238606
-Hartree energ DENC = -19509.68333552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77039853
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03498337
eigenvalues EBANDS = -2913.98179954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.86741492 eV
energy without entropy = -362.90239828 energy(sigma->0) = -362.87907604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7059446E+02 (-0.7035665E+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 = 13991.14238606
-Hartree energ DENC = -19509.68333552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77039853
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03929068
eigenvalues EBANDS = -2984.58056949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46187755 eV
energy without entropy = -433.50116823 energy(sigma->0) = -433.47497445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583882E+01 (-0.1581288E+01)
number of electron 184.0000034 magnetization
augmentation part 8.2862418 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -19509.68333552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77039853
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03944375
eigenvalues EBANDS = -2986.16460494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04575993 eV
energy without entropy = -435.08520368 energy(sigma->0) = -435.05890785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595875E+02 (-0.1480210E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3920387 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -19938.38142531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.07964207
PAW double counting = 10120.57629019 -9975.08411481
entropy T*S EENTRO = 0.05180121
eigenvalues EBANDS = -2531.71329893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08701393 eV
energy without entropy = -389.13881514 energy(sigma->0) = -389.10428100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463757E+01 (-0.1353524E+01)
number of electron 184.0000031 magnetization
augmentation part 6.1006863 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875 1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20081.15628155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.28554785
PAW double counting = 15010.84896405 -14866.07719375
entropy T*S EENTRO = 0.03170054
eigenvalues EBANDS = -2392.94008571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62325692 eV
energy without entropy = -385.65495746 energy(sigma->0) = -385.63382377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1479139E+01 (-0.2079269E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1952992 magnetization
Broyden mixing:
rms(total) = 0.43258E+00 rms(broyden)= 0.43250E+00
rms(prec ) = 0.45202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2640 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20154.42605685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27960518
PAW double counting = 17230.07969040 -17085.51877885
entropy T*S EENTRO = 0.04901274
eigenvalues EBANDS = -2321.99168226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14411798 eV
energy without entropy = -384.19313073 energy(sigma->0) = -384.16045556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5457194E+00 (-0.1359696E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1685013 magnetization
Broyden mixing:
rms(total) = 0.13119E+00 rms(broyden)= 0.13104E+00
rms(prec ) = 0.15010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
2.2894 1.1065 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20236.65380394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44580251
PAW double counting = 18903.08660134 -18758.82978874
entropy T*S EENTRO = 0.03747781
eigenvalues EBANDS = -2243.06877923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59839858 eV
energy without entropy = -383.63587639 energy(sigma->0) = -383.61089119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5827759E-01 (-0.3636592E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1603897 magnetization
Broyden mixing:
rms(total) = 0.12306E+00 rms(broyden)= 0.12281E+00
rms(prec ) = 0.14108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.3176 1.0646 1.0646 0.7086 0.7086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20254.15094053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91082137
PAW double counting = 18973.23923336 -18828.95476333
entropy T*S EENTRO = 0.05087608
eigenvalues EBANDS = -2226.01943960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54012099 eV
energy without entropy = -383.59099707 energy(sigma->0) = -383.55707968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2697938E-01 (-0.2730879E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1558667 magnetization
Broyden mixing:
rms(total) = 0.10493E+00 rms(broyden)= 0.10463E+00
rms(prec ) = 0.12271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.2579 1.3175 1.0764 1.0764 0.8991 0.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20261.19314900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08394341
PAW double counting = 19002.63221674 -18858.33101780
entropy T*S EENTRO = 0.05077390
eigenvalues EBANDS = -2219.14000053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51314162 eV
energy without entropy = -383.56391552 energy(sigma->0) = -383.53006625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1513932E-01 (-0.4962549E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1598426 magnetization
Broyden mixing:
rms(total) = 0.12218E+00 rms(broyden)= 0.12183E+00
rms(prec ) = 0.13706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
2.1578 1.7301 1.0593 1.0593 0.6733 0.6733 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20276.08766480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31164932
PAW double counting = 18989.12012477 -18844.75897793
entropy T*S EENTRO = 0.05738541
eigenvalues EBANDS = -2204.52461072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49800229 eV
energy without entropy = -383.55538771 energy(sigma->0) = -383.51713076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2795877E-01 (-0.4792899E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1550738 magnetization
Broyden mixing:
rms(total) = 0.59013E-01 rms(broyden)= 0.58609E-01
rms(prec ) = 0.71742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0589
2.0481 2.0481 1.0658 1.0658 0.7539 0.7539 0.4202 0.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20283.94001326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46154193
PAW double counting = 18979.29952784 -18834.92082179
entropy T*S EENTRO = 0.05152084
eigenvalues EBANDS = -2196.80589074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47004352 eV
energy without entropy = -383.52156436 energy(sigma->0) = -383.48721714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8527132E-02 (-0.1542548E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1523270 magnetization
Broyden mixing:
rms(total) = 0.33458E-01 rms(broyden)= 0.33385E-01
rms(prec ) = 0.45861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
2.4547 2.4547 1.1160 1.1160 0.8913 0.6589 0.6589 0.4886 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20294.22025225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63151002
PAW double counting = 18968.13117142 -18823.72903253
entropy T*S EENTRO = 0.05039292
eigenvalues EBANDS = -2186.70939763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46151639 eV
energy without entropy = -383.51190931 energy(sigma->0) = -383.47831403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4286471E-02 (-0.1452508E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1516456 magnetization
Broyden mixing:
rms(total) = 0.38109E-01 rms(broyden)= 0.37978E-01
rms(prec ) = 0.45589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
2.6534 2.6534 1.1423 1.1423 1.0023 0.7798 0.7798 0.4450 0.4450 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20311.22520563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88956627
PAW double counting = 18947.57362788 -18803.13334478
entropy T*S EENTRO = 0.04935538
eigenvalues EBANDS = -2169.99532070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45722992 eV
energy without entropy = -383.50658530 energy(sigma->0) = -383.47368172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1226876E-02 (-0.7693296E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1502965 magnetization
Broyden mixing:
rms(total) = 0.27503E-01 rms(broyden)= 0.27489E-01
rms(prec ) = 0.33346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
3.1306 2.5919 1.1585 1.1585 0.9985 0.9985 1.0223 0.5205 0.5205 0.4542
0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20320.01691563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00659790
PAW double counting = 18937.98592882 -18793.53375007
entropy T*S EENTRO = 0.05001136
eigenvalues EBANDS = -2161.33442084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45845680 eV
energy without entropy = -383.50846816 energy(sigma->0) = -383.47512725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8003431E-02 (-0.4654111E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1493941 magnetization
Broyden mixing:
rms(total) = 0.19829E-01 rms(broyden)= 0.19822E-01
rms(prec ) = 0.24060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
3.6718 2.4988 1.3550 1.3550 0.9455 0.9455 0.9919 0.6676 0.6676 0.5274
0.5274 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20329.16233303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08764577
PAW double counting = 18918.28682785 -18773.82428159
entropy T*S EENTRO = 0.04990222
eigenvalues EBANDS = -2152.28831310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46646023 eV
energy without entropy = -383.51636245 energy(sigma->0) = -383.48309430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8783234E-02 (-0.2594489E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1484133 magnetization
Broyden mixing:
rms(total) = 0.10340E-01 rms(broyden)= 0.10236E-01
rms(prec ) = 0.13454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
3.9503 2.4459 1.7823 1.2838 0.9773 0.9773 1.0132 1.0132 0.6252 0.6252
0.5065 0.5065 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20336.00122091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14291561
PAW double counting = 18909.01143597 -18764.54696748
entropy T*S EENTRO = 0.04942615
eigenvalues EBANDS = -2145.51492445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47524346 eV
energy without entropy = -383.52466962 energy(sigma->0) = -383.49171885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8947927E-02 (-0.1605425E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1481557 magnetization
Broyden mixing:
rms(total) = 0.13371E-01 rms(broyden)= 0.13355E-01
rms(prec ) = 0.15319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
4.5204 2.4770 1.8225 1.8225 1.1071 1.1071 1.0244 1.0244 0.7156 0.7156
0.3063 0.5146 0.5146 0.5738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20340.28393290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16353206
PAW double counting = 18907.77789825 -18763.31434621
entropy T*S EENTRO = 0.04972056
eigenvalues EBANDS = -2141.26115480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48419139 eV
energy without entropy = -383.53391195 energy(sigma->0) = -383.50076491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9359428E-02 (-0.7479570E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1481205 magnetization
Broyden mixing:
rms(total) = 0.50263E-02 rms(broyden)= 0.50069E-02
rms(prec ) = 0.62268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
5.8616 2.5859 2.0490 2.0490 1.1835 1.1835 0.9872 0.9872 1.0011 0.7130
0.7130 0.3063 0.5177 0.5177 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20344.37707050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17297881
PAW double counting = 18908.30366256 -18763.83828313
entropy T*S EENTRO = 0.04967560
eigenvalues EBANDS = -2137.18860581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49355082 eV
energy without entropy = -383.54322642 energy(sigma->0) = -383.51010935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6216961E-02 (-0.6348241E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1484687 magnetization
Broyden mixing:
rms(total) = 0.53598E-02 rms(broyden)= 0.53301E-02
rms(prec ) = 0.61081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
6.5258 2.8858 2.4298 1.5935 1.5935 1.1668 1.0651 1.0651 0.9457 0.9457
0.7015 0.7015 0.3063 0.5181 0.5181 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20346.81464769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17674698
PAW double counting = 18908.60345763 -18764.13610397
entropy T*S EENTRO = 0.04981276
eigenvalues EBANDS = -2134.76312515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49976778 eV
energy without entropy = -383.54958054 energy(sigma->0) = -383.51637203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3805119E-02 (-0.2554382E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1481425 magnetization
Broyden mixing:
rms(total) = 0.48671E-02 rms(broyden)= 0.48443E-02
rms(prec ) = 0.54180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
6.8466 3.1779 2.4223 1.3830 1.3830 1.3410 1.2665 1.2665 0.9655 0.9655
0.8099 0.7423 0.7423 0.3063 0.6595 0.5195 0.5195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20347.46334900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17423342
PAW double counting = 18910.68171098 -18766.21518365
entropy T*S EENTRO = 0.04963386
eigenvalues EBANDS = -2134.11471016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50357290 eV
energy without entropy = -383.55320675 energy(sigma->0) = -383.52011752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2684514E-02 (-0.1290348E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1482348 magnetization
Broyden mixing:
rms(total) = 0.18036E-02 rms(broyden)= 0.17854E-02
rms(prec ) = 0.21604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
7.2992 3.4141 2.3900 1.6454 1.6454 1.6408 1.2122 1.2122 0.9817 0.9817
0.9113 0.7409 0.7409 0.3063 0.5196 0.5196 0.6324 0.6324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20347.77539697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16919270
PAW double counting = 18913.77119243 -18769.30463664
entropy T*S EENTRO = 0.04974535
eigenvalues EBANDS = -2133.80044594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50625741 eV
energy without entropy = -383.55600276 energy(sigma->0) = -383.52283920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2110870E-02 (-0.1283847E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1482829 magnetization
Broyden mixing:
rms(total) = 0.30973E-02 rms(broyden)= 0.30928E-02
rms(prec ) = 0.34189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
7.7053 4.2976 2.3917 2.3917 1.8254 1.1248 1.1248 1.1076 1.1076 1.1060
0.9565 0.9565 0.7309 0.7309 0.3063 0.5194 0.5194 0.7455 0.6333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20347.96669805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16495278
PAW double counting = 18915.26877381 -18770.80182578
entropy T*S EENTRO = 0.04975179
eigenvalues EBANDS = -2133.60741449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50836828 eV
energy without entropy = -383.55812007 energy(sigma->0) = -383.52495221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1252201E-02 (-0.8678954E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1480574 magnetization
Broyden mixing:
rms(total) = 0.12989E-02 rms(broyden)= 0.12792E-02
rms(prec ) = 0.14300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5880
7.9420 4.3874 2.5409 2.5409 1.3402 1.2443 1.2443 1.2755 1.2755 1.0594
1.0594 0.8339 0.8339 0.7762 0.7087 0.7087 0.3063 0.6451 0.5194 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20348.03628462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16279383
PAW double counting = 18915.89890704 -18771.43219652
entropy T*S EENTRO = 0.04964395
eigenvalues EBANDS = -2133.53657581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50962048 eV
energy without entropy = -383.55926443 energy(sigma->0) = -383.52616846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2532488E-03 (-0.1480287E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1480511 magnetization
Broyden mixing:
rms(total) = 0.97282E-03 rms(broyden)= 0.97258E-03
rms(prec ) = 0.10760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
8.0618 4.5123 2.5333 2.5333 1.5456 1.5456 1.2044 1.2044 1.2081 0.9710
0.9710 0.8382 0.8382 0.8255 0.8255 0.7307 0.7307 0.3063 0.6362 0.5193
0.5193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20348.07482130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16247619
PAW double counting = 18915.11900114 -18770.65210663
entropy T*S EENTRO = 0.04965814
eigenvalues EBANDS = -2133.49817293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50987373 eV
energy without entropy = -383.55953187 energy(sigma->0) = -383.52642644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1704064E-03 (-0.4008001E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480566 magnetization
Broyden mixing:
rms(total) = 0.73255E-03 rms(broyden)= 0.73218E-03
rms(prec ) = 0.81700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
8.2811 5.0924 2.6463 2.6463 2.1757 1.3091 1.3091 1.0481 1.0481 1.3423
1.1995 0.3063 0.9492 0.9492 0.5193 0.5193 0.7261 0.7261 0.9361 0.8458
0.8458 0.6363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20348.09743085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16242393
PAW double counting = 18914.78708889 -18770.32025518
entropy T*S EENTRO = 0.04967670
eigenvalues EBANDS = -2133.47563929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51004414 eV
energy without entropy = -383.55972083 energy(sigma->0) = -383.52660304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2827690E-03 (-0.1343370E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1481015 magnetization
Broyden mixing:
rms(total) = 0.28468E-03 rms(broyden)= 0.28166E-03
rms(prec ) = 0.31897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6389
8.5106 5.4255 2.7632 2.5171 2.0949 1.6017 1.6017 1.0128 1.0128 1.0199
1.0199 1.1095 1.1095 0.3063 0.9908 0.8592 0.8592 0.5193 0.5193 0.7200
0.7200 0.7635 0.6381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20348.12571109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16221983
PAW double counting = 18914.14725198 -18769.68045915
entropy T*S EENTRO = 0.04968913
eigenvalues EBANDS = -2133.44740927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51032691 eV
energy without entropy = -383.56001604 energy(sigma->0) = -383.52688995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4762672E-04 (-0.2834248E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1481066 magnetization
Broyden mixing:
rms(total) = 0.29745E-03 rms(broyden)= 0.29720E-03
rms(prec ) = 0.32444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6477
8.5712 5.6395 3.1169 2.4606 2.0427 1.7016 1.7016 1.1243 1.1243 1.0589
1.0589 1.1137 1.1137 0.9076 0.9076 0.3063 0.9714 0.5193 0.5193 0.7245
0.7245 0.7816 0.6360 0.7185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20348.13226903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16215887
PAW double counting = 18914.19385353 -18769.72705836
entropy T*S EENTRO = 0.04969403
eigenvalues EBANDS = -2133.44084523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51037453 eV
energy without entropy = -383.56006857 energy(sigma->0) = -383.52693921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5270229E-04 (-0.1717339E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1481079 magnetization
Broyden mixing:
rms(total) = 0.16208E-03 rms(broyden)= 0.16194E-03
rms(prec ) = 0.18230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6752
8.6612 5.8325 3.2986 2.4675 2.2922 1.6822 1.6822 1.4082 1.4082 1.0799
1.0799 1.1597 1.1597 0.9230 0.9230 0.3063 0.9294 0.9294 0.5193 0.5193
0.7239 0.7239 0.6366 0.7924 0.7405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20348.14239236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16227484
PAW double counting = 18914.06956049 -18769.60273585
entropy T*S EENTRO = 0.04968754
eigenvalues EBANDS = -2133.43091354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51042724 eV
energy without entropy = -383.56011477 energy(sigma->0) = -383.52698975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3587737E-04 (-0.1809710E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1481007 magnetization
Broyden mixing:
rms(total) = 0.17624E-03 rms(broyden)= 0.17605E-03
rms(prec ) = 0.18753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
8.6769 6.1248 3.6085 2.2773 2.2773 2.3652 2.3652 1.1663 1.1663 1.0904
1.0904 1.2211 1.1574 1.1574 0.3063 0.9260 0.9260 0.5193 0.5193 0.7247
0.7247 0.9117 0.9117 0.8896 0.6367 0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20348.15185407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16234182
PAW double counting = 18914.17904132 -18769.71224363
entropy T*S EENTRO = 0.04968299
eigenvalues EBANDS = -2133.42152320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51046311 eV
energy without entropy = -383.56014610 energy(sigma->0) = -383.52702411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2008544E-04 (-0.7245168E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1480975 magnetization
Broyden mixing:
rms(total) = 0.16385E-03 rms(broyden)= 0.16382E-03
rms(prec ) = 0.17027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
8.7190 6.4053 3.8335 2.4683 2.4683 1.8785 1.8785 1.3381 1.3381 1.0796
1.0796 1.3048 1.1805 1.1805 0.3063 0.9487 0.9487 0.9426 0.9426 0.5193
0.5193 0.7242 0.7242 0.8729 0.6367 0.7989 0.7287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20348.15596147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16234948
PAW double counting = 18914.35417933 -18769.88739498
entropy T*S EENTRO = 0.04968474
eigenvalues EBANDS = -2133.41743194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51048320 eV
energy without entropy = -383.56016793 energy(sigma->0) = -383.52704478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3826553E-05 (-0.3270774E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1480975 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.14238606
-Hartree energ DENC = -20348.15609011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16230368
PAW double counting = 18914.30219525 -18769.83540615
entropy T*S EENTRO = 0.04968611
eigenvalues EBANDS = -2133.41726747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51048702 eV
energy without entropy = -383.56017314 energy(sigma->0) = -383.52704906
--------------------------------------------------------------------------------------------------------
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 -57.5870 2 -57.4251 3 -57.9674 4 -57.6510 5 -57.5684
6 -58.0271 7 -93.0691 8 -93.5235 9 -93.0609 10 -92.7938
11 -92.7761 12 -93.1765 13 -93.5787 14 -93.1341 15 -92.8321
16 -92.8015 17 -79.3720 18 -79.7157 19 -80.4300 20 -80.2471
21 -79.5054 22 -79.8048 23 -80.5014 24 -80.3000 25 -71.9825
26 -72.2294 27 -72.2544 28 -71.9411 29 -72.1619 30 -72.3355
31 -41.7022 32 -41.6083 33 -43.4166 34 -41.2212 35 -41.1760
36 -41.2824 37 -41.7657 38 -41.7994 39 -41.7351 40 -44.7522
41 -44.6879 42 -39.7588 43 -39.7336 44 -39.6966 45 -39.7654
46 -39.7217 47 -39.8063 48 -42.9225 49 -42.9374 50 -42.9154
51 -42.9698 52 -41.7673 53 -41.6814 54 -43.5433 55 -41.3783
56 -41.3149 57 -41.4558 58 -41.8232 59 -41.8529 60 -41.8012
61 -44.8246 62 -44.7445 63 -39.9302 64 -39.8359 65 -39.8555
66 -39.8450 67 -39.7463 68 -39.8182 69 -42.9354 70 -42.9460
71 -43.0370 72 -43.0479
E-fermi : -5.1899 XC(G=0): -1.0367 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0652 2.00000
2 -25.0054 2.00000
3 -24.5179 2.00000
4 -24.4505 2.00000
5 -24.1542 2.00000
6 -24.0646 2.00000
7 -23.6449 2.00000
8 -23.5324 2.00000
9 -20.5213 2.00000
10 -20.5113 2.00000
11 -20.3392 2.00000
12 -20.3225 2.00000
13 -19.5540 2.00000
14 -19.5407 2.00000
15 -17.2991 2.00000
16 -17.2281 2.00000
17 -16.8048 2.00000
18 -16.7009 2.00000
19 -16.3979 2.00000
20 -16.2767 2.00000
21 -13.7122 2.00000
22 -13.5929 2.00000
23 -13.3702 2.00000
24 -13.2318 2.00000
25 -12.8088 2.00000
26 -12.7698 2.00000
27 -12.5658 2.00000
28 -12.5103 2.00000
29 -12.2692 2.00000
30 -12.1391 2.00000
31 -11.7065 2.00000
32 -11.6264 2.00000
33 -11.4450 2.00000
34 -11.3586 2.00000
35 -11.3402 2.00000
36 -11.3103 2.00000
37 -10.5623 2.00000
38 -10.5178 2.00000
39 -10.2457 2.00000
40 -10.1761 2.00000
41 -10.0115 2.00000
42 -9.9251 2.00000
43 -9.8568 2.00000
44 -9.7847 2.00000
45 -9.6584 2.00000
46 -9.6335 2.00000
47 -9.5538 2.00000
48 -9.4917 2.00000
49 -9.4551 2.00000
50 -9.3865 2.00000
51 -9.2749 2.00000
52 -9.1748 2.00000
53 -9.1558 2.00000
54 -9.0975 2.00000
55 -9.0821 2.00000
56 -8.9472 2.00000
57 -8.8025 2.00000
58 -8.7202 2.00000
59 -8.6440 2.00000
60 -8.6316 2.00000
61 -8.4760 2.00000
62 -8.4465 2.00000
63 -8.2286 2.00000
64 -8.1917 2.00000
65 -8.1081 2.00000
66 -8.0738 2.00000
67 -7.9286 2.00000
68 -7.9277 2.00000
69 -7.8615 2.00000
70 -7.7919 2.00000
71 -7.5393 2.00000
72 -7.4680 2.00000
73 -7.4340 2.00000
74 -7.3514 2.00000
75 -7.2029 2.00000
76 -7.1081 2.00000
77 -7.0732 2.00000
78 -7.0407 2.00000
79 -6.8761 2.00000
80 -6.8558 2.00000
81 -6.7722 2.00000
82 -6.7318 2.00000
83 -6.7081 2.00000
84 -6.5684 2.00000
85 -6.0978 2.00000
86 -6.0444 2.00000
87 -5.9562 2.00000
88 -5.8974 2.00001
89 -5.3991 2.05853
90 -5.3896 2.04996
91 -5.3509 1.98254
92 -5.3269 1.90896
93 -0.8344 -0.00000
94 -0.7653 -0.00000
95 -0.3728 -0.00000
96 -0.3366 -0.00000
97 -0.2045 -0.00000
98 -0.1089 -0.00000
99 -0.0574 -0.00000
100 -0.0368 -0.00000
101 0.1439 0.00000
102 0.2416 0.00000
103 0.2856 0.00000
104 0.3367 0.00000
105 0.3763 0.00000
106 0.4058 0.00000
107 0.5134 0.00000
108 0.5231 0.00000
109 0.5463 0.00000
110 0.6044 0.00000
111 0.6385 0.00000
112 0.6607 0.00000
113 0.6733 0.00000
114 0.7004 0.00000
115 0.7501 0.00000
116 0.7650 0.00000
117 0.8013 0.00000
118 0.8176 0.00000
119 0.8322 0.00000
120 0.8462 0.00000
121 0.9059 0.00000
122 0.9204 0.00000
123 0.9221 0.00000
124 1.0393 0.00000
125 1.0499 0.00000
126 1.0812 0.00000
127 1.0965 0.00000
128 1.1121 0.00000
129 1.1466 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.245 -3.068 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5042.61384 3706.57152 5241.94415 607.27346 -453.05789 1365.56116
Hartree 7034.52209 5836.33243 7477.30476 508.76026 -380.27767 1321.41803
E(xc) -723.81306 -724.04857 -723.85936 0.27953 -0.29477 -0.09607
Local -14068.94288-11531.85008-14686.26718 -1108.11279 811.65339 -2688.98588
n-local -65.36746 -63.03468 -64.65947 -0.04227 -0.34306 -1.42728
augment 10.97285 10.21072 10.07135 -0.36084 1.46866 -0.04298
Kinetic 2746.08046 2742.02799 2721.37534 -7.62201 20.75558 3.54727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1714109 -11.0279213 -11.3276692 0.1753256 -0.0957719 -0.0257455
in kB -1.9887313 -1.9631873 -2.0165483 0.0312114 -0.0170493 -0.0045832
external PRESSURE = -1.9894889 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
-----------------------------------------------------------------------------------------------
0.948E+02 -.311E+02 -.107E+03 -.936E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 0.236E-04 0.144E-05 0.996E-04
0.537E+02 0.182E+03 0.273E+02 -.534E+02 -.179E+03 -.270E+02 -.307E+00 -.302E+01 -.280E+00 0.664E-04 -.703E-04 -.225E-04
0.151E+03 0.112E+03 0.247E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.247E+00 -.189E-05 0.159E-04 0.832E-05
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0.831E+02 -.548E+02 -.887E+02 -.803E+02 0.542E+02 0.874E+02 -.286E+01 0.581E+00 0.124E+01 -.201E-03 0.561E-04 -.358E-04
0.551E+02 -.148E+03 -.633E+02 -.529E+02 0.146E+03 0.620E+02 -.222E+01 0.167E+01 0.124E+01 -.753E-04 -.845E-04 0.796E-04
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0.573E+02 0.969E+02 0.865E+02 -.592E+02 -.973E+02 -.881E+02 0.186E+01 0.451E+00 0.171E+01 -.220E-03 0.176E-03 0.263E-05
0.806E+02 0.108E+03 -.994E+02 -.820E+02 -.109E+03 0.101E+03 0.146E+01 0.257E+00 -.173E+01 -.100E-03 0.307E-04 -.725E-04
-.910E+02 -.648E+02 0.260E+03 0.127E+03 0.620E+02 -.271E+03 -.360E+02 0.278E+01 0.104E+02 0.159E-03 -.462E-04 -.858E-04
0.687E+02 -.558E+02 -.104E+03 -.756E+02 0.529E+02 0.121E+03 0.689E+01 0.289E+01 -.176E+02 0.521E-04 0.305E-04 0.295E-04
0.601E+02 -.111E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.337E+02 0.890E+01 -.159E+01 0.130E-03 -.124E-03 -.198E-04
0.229E+03 -.228E+03 -.519E+02 -.213E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.852E+01 0.101E-03 -.329E-04 0.132E-03
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0.924E+02 0.410E+02 -.201E+03 -.913E+02 -.563E+02 0.204E+03 -.112E+01 0.153E+02 -.318E+01 0.912E-05 0.858E-05 0.217E-03
-.490E+01 -.120E+03 0.633E+02 -.877E+01 0.121E+03 -.680E+02 0.137E+02 -.179E+00 0.467E+01 -.490E-03 0.590E-04 -.255E-03
-.324E+02 0.126E+03 0.403E+00 0.313E+02 -.126E+03 -.872E-01 0.100E+01 0.643E+00 -.422E+00 -.888E-04 0.179E-03 -.169E-04
-.629E+02 0.772E+02 -.208E+03 0.496E+02 -.825E+02 0.214E+03 0.131E+02 0.522E+01 -.570E+01 0.354E-05 0.553E-04 0.185E-04
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0.431E+02 0.277E+02 -.718E+02 -.447E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.986E-07 0.926E-05 0.295E-04
0.824E+01 -.737E+02 -.427E+02 -.710E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.280E-05 -.909E-05 0.270E-04
0.445E+02 -.465E+02 0.773E+02 -.507E+02 0.499E+02 -.812E+02 0.614E+01 -.337E+01 0.395E+01 0.386E-04 -.192E-04 -.530E-05
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 0.187E-04 -.113E-04 -.199E-05
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0.486E+02 0.581E+02 0.411E+02 -.524E+02 -.598E+02 -.444E+02 0.386E+01 0.171E+01 0.328E+01 0.285E-04 -.156E-04 -.589E-05
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 0.137E-04 0.156E-05 0.524E-05
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.423E-05 0.124E-04 0.977E-05
0.218E+01 0.677E+02 0.277E+02 0.107E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.146E-05 0.109E-04 -.164E-05
0.635E+02 -.604E+02 0.931E+02 -.680E+02 0.644E+02 -.987E+02 0.457E+01 -.403E+01 0.564E+01 0.259E-04 -.259E-04 -.177E-05
0.112E+03 0.391E+00 -.449E+02 -.120E+03 -.227E+01 0.483E+02 0.736E+01 0.188E+01 -.336E+01 0.624E-04 0.987E-05 0.540E-05
-.135E+02 -.343E+02 0.482E+02 0.145E+02 0.352E+02 -.511E+02 -.102E+01 -.866E+00 0.286E+01 0.771E-04 0.129E-04 0.672E-05
0.700E+01 -.625E+02 -.270E+02 -.707E+01 0.650E+02 0.288E+02 0.614E-01 -.244E+01 -.189E+01 0.512E-04 0.935E-05 -.766E-06
-.154E+02 0.411E+02 -.851E+01 0.168E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.159E+01 -.157E-04 0.744E-04 -.377E-04
-.807E+01 0.226E+02 0.556E+02 0.819E+01 -.234E+02 -.586E+02 -.118E+00 0.730E+00 0.298E+01 0.406E-04 0.672E-04 0.434E-04
0.251E+02 0.597E+02 -.147E+01 -.271E+02 -.618E+02 0.215E+00 0.194E+01 0.205E+01 0.125E+01 0.188E-04 -.139E-04 0.352E-05
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.123E+01 0.172E-04 0.173E-04 -.218E-04
0.853E+02 -.192E+02 -.259E+02 -.920E+02 0.214E+02 0.247E+02 0.674E+01 -.224E+01 0.114E+01 0.130E-03 -.408E-04 0.477E-04
-.192E+02 -.434E+02 -.782E+02 0.226E+02 0.476E+02 0.829E+02 -.337E+01 -.422E+01 -.472E+01 -.553E-04 -.768E-04 -.819E-04
-.436E+02 -.385E+02 0.678E+02 0.484E+02 0.407E+02 -.727E+02 -.479E+01 -.215E+01 0.492E+01 -.105E-03 -.347E-04 0.372E-04
-.326E+01 -.540E+02 -.596E+02 0.440E+01 0.572E+02 0.659E+02 -.114E+01 -.320E+01 -.634E+01 -.515E-04 -.498E-04 -.103E-03
-.199E+02 -.101E+02 -.856E+02 0.193E+02 0.102E+02 0.909E+02 0.550E+00 -.966E-01 -.523E+01 -.148E-04 0.828E-05 0.111E-04
-.931E+02 0.162E+02 -.774E+01 0.980E+02 -.180E+02 0.689E+01 -.489E+01 0.181E+01 0.847E+00 -.201E-04 0.301E-05 -.926E-05
-.358E+02 -.623E+02 0.744E+02 0.388E+02 0.691E+02 -.773E+02 -.300E+01 -.687E+01 0.290E+01 0.250E-04 0.821E-04 -.653E-04
0.155E+02 -.376E+01 -.806E+02 -.155E+02 0.278E+01 0.859E+02 0.424E-01 0.987E+00 -.529E+01 -.412E-04 0.748E-05 0.889E-04
0.442E+02 0.252E+02 0.644E+01 -.474E+02 -.288E+02 -.877E+01 0.324E+01 0.365E+01 0.234E+01 -.130E-03 -.352E-04 -.727E-04
0.414E+02 -.641E+02 -.971E+01 -.436E+02 0.689E+02 0.892E+01 0.214E+01 -.481E+01 0.790E+00 -.810E-04 0.599E-04 -.204E-04
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.867E+02 -.161E+02 0.166E+00 -.493E+01 0.214E+01 -.166E-04 -.563E-04 0.284E-04
0.448E+01 -.352E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.229E+00 -.560E+00 -.532E+01 -.197E-04 -.191E-04 0.218E-04
0.623E+02 -.143E+02 -.420E+00 -.671E+02 0.120E+02 -.684E+00 0.474E+01 0.232E+01 0.111E+01 -.582E-05 -.163E-04 0.164E-04
-.354E+02 -.887E+02 0.867E+02 0.374E+02 0.949E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 -.902E-06 -.221E-04 -.439E-04
-.369E+02 -.901E+02 -.712E+02 0.373E+02 0.961E+02 0.769E+02 -.344E+00 -.604E+01 -.570E+01 -.149E-04 -.676E-04 -.198E-04
-.458E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.725E+00 0.157E+00 0.299E+01 0.251E-04 0.352E-04 -.324E-04
-.706E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.839E+00 -.171E+01 0.318E-04 0.724E-05 -.636E-05
0.379E+02 0.429E+02 -.461E+00 -.405E+02 -.442E+02 0.145E+01 0.263E+01 0.133E+01 -.989E+00 -.771E-04 0.108E-04 -.298E-05
0.761E+01 0.826E+00 0.518E+02 -.816E+01 0.981E+00 -.543E+02 0.542E+00 -.180E+01 0.249E+01 -.500E-04 0.559E-04 -.352E-04
0.385E+02 -.318E+01 -.270E+02 -.408E+02 0.518E+01 0.272E+02 0.231E+01 -.201E+01 -.209E+00 -.555E-04 0.379E-04 -.756E-05
0.190E+02 0.566E+02 -.248E+02 -.201E+02 -.594E+02 0.252E+02 0.110E+01 0.287E+01 -.403E+00 -.254E-04 -.121E-04 -.728E-05
-.273E+02 -.582E+02 -.550E+02 0.286E+02 0.652E+02 0.567E+02 -.129E+01 -.692E+01 -.170E+01 0.535E-05 0.814E-04 0.173E-04
-.752E+02 0.573E+02 -.449E+02 0.810E+02 -.616E+02 0.465E+02 -.570E+01 0.419E+01 -.152E+01 0.535E-04 -.263E-04 0.254E-05
-.699E+02 0.114E+02 0.645E+02 0.750E+02 -.988E+01 -.693E+02 -.515E+01 -.154E+01 0.476E+01 0.663E-04 0.434E-04 -.488E-04
-.347E+02 0.829E+02 -.331E+02 0.366E+02 -.882E+02 0.373E+02 -.194E+01 0.537E+01 -.430E+01 0.212E-04 -.378E-04 0.553E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.589E+02 -.324E+02 -.185E-12 0.412E-12 -.213E-12 -.393E+02 0.589E+02 0.325E+02 0.360E-03 0.105E-02 -.372E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15333 10.57514 4.64726 -0.002030 0.000462 -0.006944
7.71118 7.97056 3.91653 0.003712 -0.000557 0.000351
3.80507 9.14964 3.16681 0.001525 0.000957 0.002473
19.65410 12.74327 7.54178 -0.002555 0.004616 0.004306
16.75712 11.58801 7.56442 -0.002044 0.005852 -0.000137
18.15458 15.48522 7.54116 -0.004632 0.001618 -0.000275
7.77086 9.83409 4.02075 -0.017922 0.002776 -0.009133
4.75130 10.74400 3.43330 -0.002017 0.001018 0.000961
10.51557 10.81877 5.16226 -0.020026 0.012286 -0.003402
13.18980 9.52834 5.17129 0.000914 -0.019751 -0.010794
10.94711 8.47698 7.02860 0.004608 -0.008232 0.004915
18.46900 11.46631 6.82544 0.007092 -0.025306 0.016800
19.58141 14.47630 6.86949 0.000869 -0.010945 0.001776
19.37922 8.41359 6.76927 0.003059 0.013815 0.057789
17.43210 6.38468 5.71164 0.013814 0.048839 0.062441
17.27648 7.30075 8.63504 0.091417 0.054418 0.125820
8.14850 10.49435 2.55254 0.003373 -0.010223 -0.000114
8.97042 10.23930 5.08401 0.040873 0.013282 0.011903
5.48478 11.25847 2.01756 -0.005412 0.004439 -0.004593
3.69167 11.96703 3.83881 -0.001548 -0.002930 0.005133
18.39528 11.63218 5.18096 -0.009465 -0.002726 0.004313
19.06212 9.97128 7.18850 0.000577 0.011776 -0.013118
19.45241 14.25989 5.21230 -0.001872 0.004988 -0.000319
21.00946 15.30452 7.10259 0.004105 0.000988 -0.011138
11.55805 9.56106 5.78712 0.004306 0.012253 -0.010364
10.07095 9.23105 8.30954 0.007874 0.003171 0.002620
13.84909 11.12236 5.26304 0.004499 -0.006029 -0.018214
18.01961 7.37003 7.04323 -0.015802 -0.046694 -0.106835
18.33786 7.67956 9.94006 -0.177039 -0.046633 -0.107962
18.47900 5.12999 5.15090 0.034153 -0.041204 0.005330
5.80450 10.00286 5.52434 0.002986 0.005925 -0.000784
6.38880 11.59217 5.00900 0.000363 -0.003134 -0.002865
7.38391 10.89879 2.09129 -0.001682 -0.002852 -0.000822
7.55626 7.50957 4.90356 -0.003801 -0.000441 -0.000686
8.66296 7.59020 3.51489 -0.004925 -0.003020 0.002071
6.90815 7.63019 3.24515 -0.002501 -0.003497 -0.000118
3.01024 9.27427 2.41553 -0.002602 0.002018 -0.002241
3.33839 8.79500 4.09926 -0.004271 -0.000304 0.001039
4.47725 8.35348 2.81261 -0.001907 -0.001459 0.000274
4.93030 11.72306 1.37080 -0.001816 -0.001879 0.004256
2.83999 11.71877 4.22913 0.003840 -0.001597 0.000183
11.00760 11.21970 3.81374 -0.002181 -0.003048 0.013883
10.48094 11.99658 6.07837 -0.001903 -0.012615 -0.006395
13.90989 8.47909 5.96025 -0.003914 0.005796 -0.008644
13.25278 9.18031 3.71905 -0.005191 0.001594 0.013701
10.00354 7.49398 6.42339 -0.000488 -0.002781 -0.002662
12.13126 7.79107 7.61678 -0.000544 0.002874 0.000980
9.12272 9.56056 8.14315 -0.004902 -0.002540 -0.002507
10.55007 9.84124 8.96851 -0.007980 -0.001955 -0.003955
14.53677 11.42075 4.57416 -0.005004 -0.004278 0.010309
14.02091 11.56697 6.16183 -0.000334 0.005046 -0.004761
19.53017 12.77297 8.63819 0.005932 0.002704 -0.003536
20.67634 12.36902 7.35450 0.005131 0.003703 -0.002337
18.76791 12.47724 4.85215 -0.000880 0.005044 -0.001741
16.75895 11.39132 8.64680 0.005629 0.001497 0.006926
16.09785 10.84706 7.08683 0.005682 -0.002862 0.011338
16.32248 12.58636 7.39834 0.001647 -0.008069 0.003073
18.13216 16.49328 7.09948 -0.000882 0.006734 -0.001134
18.21593 15.59623 8.63517 0.002402 0.001994 0.001260
17.19243 15.00224 7.31334 -0.001424 0.001100 0.001213
19.69454 15.00733 4.64289 0.001031 -0.002217 -0.001158
21.02056 16.00374 7.77322 0.000805 0.011637 0.008432
19.72368 8.31228 5.31907 0.005139 -0.002293 -0.019852
20.55447 8.00618 7.59309 -0.002259 0.002094 -0.011456
16.17884 5.74811 6.20708 -0.008995 -0.002861 0.000465
17.18687 7.24343 4.52044 -0.000156 0.010498 -0.012696
16.16077 8.28827 8.73429 -0.005780 -0.009156 -0.004764
16.76387 5.91278 8.81518 -0.004428 -0.022854 -0.004231
18.52907 8.65002 10.16692 0.022642 0.071391 0.018817
19.14388 7.09697 10.14080 0.087249 -0.046199 0.022342
19.21891 5.35224 4.48821 -0.016328 -0.006613 0.007909
18.76601 4.37369 5.77013 -0.017805 0.030552 -0.032714
-----------------------------------------------------------------------------------
total drift: -0.014139 -0.013411 0.018745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5104870245 eV
energy without entropy= -383.5601731390 energy(sigma->0) = -383.52704906
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.235 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
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 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.242 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 719.589
User time (sec): 647.612
System time (sec): 71.977
Elapsed time (sec): 721.521
Maximum memory used (kb): 1302504.
Average memory used (kb): N/A
Minor page faults: 377855
Major page faults: 0
Voluntary context switches: 13277