iterations/neb0_image03_iter29_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 04:14:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.610 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.76 16 1.76
29 0.609 0.384 0.658- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.469 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.573- 5 1.10
56 0.534 0.543 0.469- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.49
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.380- 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)
0.207750670 0.528220520 0.314041970
0.259628550 0.397988390 0.265336410
0.129458690 0.457030480 0.215287660
0.652609680 0.637706310 0.498584860
0.556184120 0.579921630 0.500452520
0.602564620 0.774729680 0.498446220
0.261638880 0.491160460 0.272192450
0.161058370 0.536699460 0.233078500
0.353109850 0.540471430 0.348412710
0.442152490 0.475885290 0.348727460
0.367441520 0.423319610 0.472798580
0.613149810 0.573866160 0.450899090
0.650188020 0.724329020 0.453714660
0.643336870 0.421177410 0.447151650
0.578419110 0.319717150 0.376674130
0.573213580 0.365554960 0.571510280
0.274173070 0.524046290 0.174217540
0.301629170 0.511509130 0.343075970
0.185526900 0.562552550 0.138777420
0.125737210 0.597833570 0.260168630
0.610480570 0.582164370 0.341245760
0.632889670 0.499111990 0.475003580
0.646077410 0.713415350 0.343216780
0.697777840 0.765706520 0.469434230
0.387820770 0.477517660 0.390045920
0.338290740 0.461084750 0.558196450
0.463861220 0.555801100 0.354475060
0.598008010 0.369018830 0.465397370
0.608505960 0.384416990 0.658456840
0.613347270 0.257003440 0.339238230
0.196096840 0.499647620 0.372518630
0.215580230 0.579086530 0.338122790
0.248703720 0.544463990 0.143611210
0.254459470 0.374962250 0.331154300
0.291351370 0.378987290 0.238540050
0.232856160 0.380999590 0.220559370
0.102947830 0.463272680 0.165231710
0.113897690 0.439340070 0.277476720
0.151830590 0.417168060 0.191703630
0.166998770 0.585675170 0.095639400
0.097325620 0.585428830 0.286092770
0.369536940 0.560528870 0.258548270
0.351954920 0.599351030 0.409523340
0.466283290 0.423586680 0.401494250
0.444300890 0.458342080 0.251946170
0.336004560 0.374169010 0.432418230
0.406942080 0.389051690 0.511954820
0.306684660 0.477574940 0.547115030
0.354277380 0.491572190 0.602088310
0.487111870 0.570422060 0.309015940
0.469498400 0.577902040 0.414545200
0.648400700 0.639144480 0.571646120
0.686680870 0.618988230 0.486118180
0.622979440 0.624328670 0.319194400
0.556225310 0.570180470 0.572624510
0.534414390 0.542637830 0.468612750
0.541582370 0.629734660 0.489157300
0.601792320 0.825151970 0.469058210
0.604614660 0.780273770 0.571387580
0.570483410 0.750582470 0.483318830
0.653888470 0.750889310 0.305233880
0.698084660 0.800736450 0.514073000
0.654825980 0.416122350 0.350443420
0.682526480 0.400811970 0.501988130
0.536622300 0.287850580 0.409625830
0.570230650 0.362643610 0.297202150
0.536038560 0.414928160 0.578158500
0.556157820 0.296086910 0.583513780
0.615041380 0.433069070 0.673599240
0.635574650 0.355301600 0.671875420
0.637958530 0.268130680 0.295018000
0.622881000 0.219216500 0.380399790
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)
0.20775067 0.52822052 0.31404197
0.25962855 0.39798839 0.26533641
0.12945869 0.45703048 0.21528766
0.65260968 0.63770631 0.49858486
0.55618412 0.57992163 0.50045252
0.60256462 0.77472968 0.49844622
0.26163888 0.49116046 0.27219245
0.16105837 0.53669946 0.23307850
0.35310985 0.54047143 0.34841271
0.44215249 0.47588529 0.34872746
0.36744152 0.42331961 0.47279858
0.61314981 0.57386616 0.45089909
0.65018802 0.72432902 0.45371466
0.64333687 0.42117741 0.44715165
0.57841911 0.31971715 0.37667413
0.57321358 0.36555496 0.57151028
0.27417307 0.52404629 0.17421754
0.30162917 0.51150913 0.34307597
0.18552690 0.56255255 0.13877742
0.12573721 0.59783357 0.26016863
0.61048057 0.58216437 0.34124576
0.63288967 0.49911199 0.47500358
0.64607741 0.71341535 0.34321678
0.69777784 0.76570652 0.46943423
0.38782077 0.47751766 0.39004592
0.33829074 0.46108475 0.55819645
0.46386122 0.55580110 0.35447506
0.59800801 0.36901883 0.46539737
0.60850596 0.38441699 0.65845684
0.61334727 0.25700344 0.33923823
0.19609684 0.49964762 0.37251863
0.21558023 0.57908653 0.33812279
0.24870372 0.54446399 0.14361121
0.25445947 0.37496225 0.33115430
0.29135137 0.37898729 0.23854005
0.23285616 0.38099959 0.22055937
0.10294783 0.46327268 0.16523171
0.11389769 0.43934007 0.27747672
0.15183059 0.41716806 0.19170363
0.16699877 0.58567517 0.09563940
0.09732562 0.58542883 0.28609277
0.36953694 0.56052887 0.25854827
0.35195492 0.59935103 0.40952334
0.46628329 0.42358668 0.40149425
0.44430089 0.45834208 0.25194617
0.33600456 0.37416901 0.43241823
0.40694208 0.38905169 0.51195482
0.30668466 0.47757494 0.54711503
0.35427738 0.49157219 0.60208831
0.48711187 0.57042206 0.30901594
0.46949840 0.57790204 0.41454520
0.64840070 0.63914448 0.57164612
0.68668087 0.61898823 0.48611818
0.62297944 0.62432867 0.31919440
0.55622531 0.57018047 0.57262451
0.53441439 0.54263783 0.46861275
0.54158237 0.62973466 0.48915730
0.60179232 0.82515197 0.46905821
0.60461466 0.78027377 0.57138758
0.57048341 0.75058247 0.48331883
0.65388847 0.75088931 0.30523388
0.69808466 0.80073645 0.51407300
0.65482598 0.41612235 0.35044342
0.68252648 0.40081197 0.50198813
0.53662230 0.28785058 0.40962583
0.57023065 0.36264361 0.29720215
0.53603856 0.41492816 0.57815850
0.55615782 0.29608691 0.58351378
0.61504138 0.43306907 0.67359924
0.63557465 0.35530160 0.67187542
0.63795853 0.26813068 0.29501800
0.62288100 0.21921650 0.38039979
position of ions in cartesian coordinates (Angst):
6.23252010 10.56441040 4.71062955
7.78885650 7.95976780 3.98004615
3.88376070 9.14060960 3.22931490
19.57829040 12.75412620 7.47877290
16.68552360 11.59843260 7.50678780
18.07693860 15.49459360 7.47669330
7.84916640 9.82320920 4.08288675
4.83175110 10.73398920 3.49617750
10.59329550 10.80942860 5.22619065
13.26457470 9.51770580 5.23091190
11.02324560 8.46639220 7.09197870
18.39449430 11.47732320 6.76348635
19.50564060 14.48658040 6.80571990
19.30010610 8.42354820 6.70727475
17.35257330 6.39434300 5.65011195
17.19640740 7.31109920 8.57265420
8.22519210 10.48092580 2.61326310
9.04887510 10.23018260 5.14613955
5.56580700 11.25105100 2.08166130
3.77211630 11.95667140 3.90252945
18.31441710 11.64328740 5.11868640
18.98669010 9.98223980 7.12505370
19.38232230 14.26830700 5.14825170
20.93333520 15.31413040 7.04151345
11.63462310 9.55035320 5.85068880
10.14872220 9.22169500 8.37294675
13.91583660 11.11602200 5.31712590
17.94024030 7.38037660 6.98096055
18.25517880 7.68833980 9.87685260
18.40041810 5.14006880 5.08857345
5.88290520 9.99295240 5.58777945
6.46740690 11.58173060 5.07184185
7.46111160 10.88927980 2.15416815
7.63378410 7.49924500 4.96731450
8.74054110 7.57974580 3.57810075
6.98568480 7.61999180 3.30839055
3.08843490 9.26545360 2.47847565
3.41693070 8.78680140 4.16215080
4.55491770 8.34336120 2.87555445
5.00996310 11.71350340 1.43459100
2.91976860 11.70857660 4.29139155
11.08610820 11.21057740 3.87822405
10.55864760 11.98702060 6.14285010
13.98849870 8.47173360 6.02241375
13.32902670 9.16684160 3.77919255
10.08013680 7.48338020 6.48627345
12.20826240 7.78103380 7.67932230
9.20053980 9.55149880 8.20672545
10.62832140 9.83144380 9.03132465
14.61335610 11.40844120 4.63523910
14.08495200 11.55804080 6.21817800
19.45202100 12.78288960 8.57469180
20.60042610 12.37976460 7.29177270
18.68938320 12.48657340 4.78791600
16.68675930 11.40360940 8.58936765
16.03243170 10.85275660 7.02919125
16.24747110 12.59469320 7.33735950
18.05376960 16.50303940 7.03587315
18.13843980 15.60547540 8.57081370
17.11450230 15.01164940 7.24978245
19.61665410 15.01778620 4.57850820
20.94253980 16.01472900 7.71109500
19.64477940 8.32244700 5.25665130
20.47579440 8.01623940 7.52982195
16.09866900 5.75701160 6.14438745
17.10691950 7.25287220 4.45803225
16.08115680 8.29856320 8.67237750
16.68473460 5.92173820 8.75270670
18.45124140 8.66138140 10.10398860
19.06723950 7.10603200 10.07813130
19.13875590 5.36261360 4.42527000
18.68643000 4.38433000 5.70599685
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2386
Maximum index for augmentation-charges 1423 (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) : 0.1448632E+04 (-0.4419419E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -19710.02912268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83379683
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00100381
eigenvalues EBANDS = -1102.57665039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.63225921 eV
energy without entropy = 1448.63125540 energy(sigma->0) = 1448.63192460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224008E+04 (-0.1148169E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -19710.02912268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83379683
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03639108
eigenvalues EBANDS = -2326.62046031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.62383655 eV
energy without entropy = 224.58744547 energy(sigma->0) = 224.61170619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870985E+03 (-0.5835046E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -19710.02912268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83379683
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02665248
eigenvalues EBANDS = -2913.70923509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.47467682 eV
energy without entropy = -362.50132930 energy(sigma->0) = -362.48356098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7090041E+02 (-0.7067095E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -19710.02912268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83379683
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03934007
eigenvalues EBANDS = -2984.62233089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37508503 eV
energy without entropy = -433.41442511 energy(sigma->0) = -433.38819839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590407E+01 (-0.1587706E+01)
number of electron 184.0000018 magnetization
augmentation part 8.2845424 magnetization
Broyden mixing:
rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44198E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -19710.02912268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83379683
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948782
eigenvalues EBANDS = -2986.21288528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96549167 eV
energy without entropy = -435.00497950 energy(sigma->0) = -434.97865428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4591499E+02 (-0.1478954E+02)
number of electron 184.0000019 magnetization
augmentation part 6.3915396 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20138.51056340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12759103
PAW double counting = 10120.86168137 -9975.36801018
entropy T*S EENTRO = 0.05264984
eigenvalues EBANDS = -2532.00883317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05049948 eV
energy without entropy = -389.10314932 energy(sigma->0) = -389.06804943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3443127E+01 (-0.1374047E+01)
number of electron 184.0000018 magnetization
augmentation part 6.0984780 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.2865 1.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20281.51958849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33303569
PAW double counting = 15012.53995960 -14867.76718520
entropy T*S EENTRO = 0.03152364
eigenvalues EBANDS = -2393.02010263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60737234 eV
energy without entropy = -385.63889598 energy(sigma->0) = -385.61788022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1470952E+01 (-0.2102783E+00)
number of electron 184.0000017 magnetization
augmentation part 6.1944391 magnetization
Broyden mixing:
rms(total) = 0.43390E+00 rms(broyden)= 0.43382E+00
rms(prec ) = 0.45333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2629 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20354.35221984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29381552
PAW double counting = 17218.13668346 -17073.57154354
entropy T*S EENTRO = 0.04835091
eigenvalues EBANDS = -2322.48649163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13642007 eV
energy without entropy = -384.18477098 energy(sigma->0) = -384.15253704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5447053E+00 (-0.1416581E+00)
number of electron 184.0000017 magnetization
augmentation part 6.1674186 magnetization
Broyden mixing:
rms(total) = 0.13588E+00 rms(broyden)= 0.13572E+00
rms(prec ) = 0.15488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.2850 1.1130 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20436.74385682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46610597
PAW double counting = 18895.06433359 -18750.80493387
entropy T*S EENTRO = 0.03683501
eigenvalues EBANDS = -2243.40518369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59171476 eV
energy without entropy = -383.62854977 energy(sigma->0) = -383.60399310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5621577E-01 (-0.4474560E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1600880 magnetization
Broyden mixing:
rms(total) = 0.11350E+00 rms(broyden)= 0.11327E+00
rms(prec ) = 0.13082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.3194 1.0630 1.0630 0.7443 0.7443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20454.00905517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91665549
PAW double counting = 18963.27640450 -18818.98858667
entropy T*S EENTRO = 0.04321092
eigenvalues EBANDS = -2226.56911311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53549899 eV
energy without entropy = -383.57870992 energy(sigma->0) = -383.54990263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3781380E-01 (-0.2283294E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1549438 magnetization
Broyden mixing:
rms(total) = 0.99864E-01 rms(broyden)= 0.99627E-01
rms(prec ) = 0.11725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
2.2598 1.3304 1.0905 1.0905 0.8949 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20462.48085471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12546267
PAW double counting = 19000.60582236 -18856.29985266
entropy T*S EENTRO = 0.05254081
eigenvalues EBANDS = -2218.29578870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49768519 eV
energy without entropy = -383.55022600 energy(sigma->0) = -383.51519879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.8847916E-02 (-0.2678530E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1586581 magnetization
Broyden mixing:
rms(total) = 0.11890E+00 rms(broyden)= 0.11856E+00
rms(prec ) = 0.13338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
2.1492 1.7694 1.0609 1.0609 0.6911 0.6911 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20477.66079838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35610122
PAW double counting = 18989.06587062 -18844.70082976
entropy T*S EENTRO = 0.05682916
eigenvalues EBANDS = -2203.40099518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48883727 eV
energy without entropy = -383.54566643 energy(sigma->0) = -383.50778033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2425456E-01 (-0.5697548E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1542042 magnetization
Broyden mixing:
rms(total) = 0.76569E-01 rms(broyden)= 0.76190E-01
rms(prec ) = 0.89710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
2.0830 2.0830 1.0693 1.0693 0.7801 0.7801 0.3664 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20485.49253484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50148470
PAW double counting = 18979.55078481 -18835.16776744
entropy T*S EENTRO = 0.05447447
eigenvalues EBANDS = -2195.70600946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46458271 eV
energy without entropy = -383.51905718 energy(sigma->0) = -383.48274087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1382597E-01 (-0.1279224E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1524783 magnetization
Broyden mixing:
rms(total) = 0.32638E-01 rms(broyden)= 0.32529E-01
rms(prec ) = 0.44670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
2.4897 2.4897 1.0956 1.0956 0.8872 0.8872 0.8003 0.3864 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20496.06715301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67191377
PAW double counting = 18969.52153170 -18825.11350415
entropy T*S EENTRO = 0.04953946
eigenvalues EBANDS = -2185.30806956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45075674 eV
energy without entropy = -383.50029621 energy(sigma->0) = -383.46726990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1802610E-02 (-0.2365049E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1497138 magnetization
Broyden mixing:
rms(total) = 0.29594E-01 rms(broyden)= 0.29501E-01
rms(prec ) = 0.36632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.6736 2.6736 1.1138 1.1138 0.9770 0.8243 0.8243 0.4328 0.4039 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20514.43440627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94469886
PAW double counting = 18950.21595860 -18805.77294239
entropy T*S EENTRO = 0.05023384
eigenvalues EBANDS = -2167.24748181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44895413 eV
energy without entropy = -383.49918797 energy(sigma->0) = -383.46569874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1515801E-02 (-0.5480983E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1491768 magnetization
Broyden mixing:
rms(total) = 0.32759E-01 rms(broyden)= 0.32722E-01
rms(prec ) = 0.38282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
3.0137 2.6082 1.1385 1.1385 1.0796 0.9173 0.9173 0.5613 0.5613 0.3772
0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20521.07841653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02888368
PAW double counting = 18939.54903378 -18795.09448003
entropy T*S EENTRO = 0.04996788
eigenvalues EBANDS = -2160.70044375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45046993 eV
energy without entropy = -383.50043781 energy(sigma->0) = -383.46712589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5359877E-02 (-0.2952314E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1488352 magnetization
Broyden mixing:
rms(total) = 0.26379E-01 rms(broyden)= 0.26373E-01
rms(prec ) = 0.30859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
3.6505 2.5011 1.3911 1.1716 1.1716 0.9421 0.9421 0.7426 0.7426 0.6457
0.3872 0.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20527.72139418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09027845
PAW double counting = 18926.71624468 -18782.25434590
entropy T*S EENTRO = 0.04983394
eigenvalues EBANDS = -2154.13143185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45582981 eV
energy without entropy = -383.50566375 energy(sigma->0) = -383.47244112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1083727E-01 (-0.4806897E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1473282 magnetization
Broyden mixing:
rms(total) = 0.10833E-01 rms(broyden)= 0.10726E-01
rms(prec ) = 0.13875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
3.9035 2.4772 1.3875 1.3536 1.0909 0.9281 0.9281 0.7580 0.7580 0.6528
0.6528 0.3871 0.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20536.87484275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16447621
PAW double counting = 18912.21174195 -18767.74653952
entropy T*S EENTRO = 0.05042921
eigenvalues EBANDS = -2145.06691724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46666708 eV
energy without entropy = -383.51709630 energy(sigma->0) = -383.48347682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5262052E-02 (-0.2174689E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1475050 magnetization
Broyden mixing:
rms(total) = 0.11628E-01 rms(broyden)= 0.11590E-01
rms(prec ) = 0.14034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
4.1757 2.4400 1.9021 1.0307 1.0307 1.1322 1.1322 0.9415 0.7672 0.7672
0.5904 0.5904 0.3876 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20539.57343446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17720213
PAW double counting = 18908.94248979 -18764.47608996
entropy T*S EENTRO = 0.04947168
eigenvalues EBANDS = -2142.38655336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47192914 eV
energy without entropy = -383.52140082 energy(sigma->0) = -383.48841970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7789348E-02 (-0.8954334E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1473144 magnetization
Broyden mixing:
rms(total) = 0.10504E-01 rms(broyden)= 0.10493E-01
rms(prec ) = 0.12047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
4.7372 2.5038 2.0785 1.7810 1.0358 1.0358 1.0743 1.0743 0.8106 0.8106
0.6026 0.6026 0.6180 0.3876 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20542.93328898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18885842
PAW double counting = 18910.19019985 -18765.72474619
entropy T*S EENTRO = 0.04968129
eigenvalues EBANDS = -2139.04540791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47971848 eV
energy without entropy = -383.52939978 energy(sigma->0) = -383.49627892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7730321E-02 (-0.5424449E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1474131 magnetization
Broyden mixing:
rms(total) = 0.43816E-02 rms(broyden)= 0.43661E-02
rms(prec ) = 0.53384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
6.3012 2.7226 2.3211 1.7671 1.1047 1.1047 1.1480 1.1480 0.7845 0.7845
0.8526 0.7062 0.6166 0.6166 0.3876 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20545.93342803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19161957
PAW double counting = 18911.12706061 -18766.66028254
entropy T*S EENTRO = 0.04976544
eigenvalues EBANDS = -2136.05716890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48744880 eV
energy without entropy = -383.53721425 energy(sigma->0) = -383.50403729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5167070E-02 (-0.3976924E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1475810 magnetization
Broyden mixing:
rms(total) = 0.35293E-02 rms(broyden)= 0.35166E-02
rms(prec ) = 0.41351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
6.6454 2.9662 2.4423 1.4897 1.4897 1.2207 1.1136 1.1136 0.8171 0.8171
0.8349 0.8349 0.6371 0.6196 0.6196 0.3876 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20547.86331465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19363778
PAW double counting = 18911.72304749 -18767.25469977
entropy T*S EENTRO = 0.04996239
eigenvalues EBANDS = -2134.13623416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49261587 eV
energy without entropy = -383.54257826 energy(sigma->0) = -383.50927000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3176092E-02 (-0.1526201E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1472656 magnetization
Broyden mixing:
rms(total) = 0.35118E-02 rms(broyden)= 0.35024E-02
rms(prec ) = 0.39506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
7.1298 3.3081 2.4231 1.7009 1.7009 1.3305 1.1443 1.1443 0.9852 0.9852
0.8072 0.8072 0.8492 0.6737 0.6177 0.6177 0.3876 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.24872574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19086428
PAW double counting = 18915.13658820 -18770.66925891
entropy T*S EENTRO = 0.04992653
eigenvalues EBANDS = -2133.75017136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49579197 eV
energy without entropy = -383.54571849 energy(sigma->0) = -383.51243414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2595357E-02 (-0.1500173E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1473004 magnetization
Broyden mixing:
rms(total) = 0.12758E-02 rms(broyden)= 0.12662E-02
rms(prec ) = 0.15157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
7.4395 3.6977 2.1619 2.1619 1.7710 1.1558 1.1558 1.0487 1.0487 0.9658
0.9658 0.8111 0.8111 0.8803 0.6781 0.6178 0.6178 0.3876 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.51346989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18502885
PAW double counting = 18917.80517991 -18773.33755265
entropy T*S EENTRO = 0.04982679
eigenvalues EBANDS = -2133.48238537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49838732 eV
energy without entropy = -383.54821412 energy(sigma->0) = -383.51499625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1228476E-02 (-0.5788858E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1473018 magnetization
Broyden mixing:
rms(total) = 0.17074E-02 rms(broyden)= 0.17020E-02
rms(prec ) = 0.18819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
7.7419 4.0583 2.4403 2.4403 1.6491 1.2246 1.2246 1.0237 1.0237 1.0980
1.0980 0.8108 0.8108 0.8649 0.8649 0.3876 0.3876 0.6175 0.6175 0.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.61681125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18263430
PAW double counting = 18918.51143181 -18774.04360889
entropy T*S EENTRO = 0.04987498
eigenvalues EBANDS = -2133.37812179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49961580 eV
energy without entropy = -383.54949078 energy(sigma->0) = -383.51624079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7451064E-03 (-0.3135376E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1472231 magnetization
Broyden mixing:
rms(total) = 0.13632E-02 rms(broyden)= 0.13618E-02
rms(prec ) = 0.15247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5630
7.8558 4.2361 2.5006 2.5006 2.1356 1.3936 1.0641 1.0641 1.1057 1.1057
1.0235 0.8092 0.8092 0.8712 0.8712 0.7901 0.6179 0.6179 0.6764 0.3876
0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.67437728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18139138
PAW double counting = 18917.89210163 -18773.42417350
entropy T*S EENTRO = 0.04980897
eigenvalues EBANDS = -2133.32009715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50036091 eV
energy without entropy = -383.55016987 energy(sigma->0) = -383.51696389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3303395E-03 (-0.1392680E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1472211 magnetization
Broyden mixing:
rms(total) = 0.51422E-03 rms(broyden)= 0.51039E-03
rms(prec ) = 0.59735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5884
8.1470 4.6620 2.5670 2.5670 1.7905 1.7905 1.2113 1.1372 1.1372 1.0262
1.0262 0.9415 0.9415 0.8112 0.8112 0.8609 0.8329 0.6176 0.6176 0.6731
0.3876 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.70677573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18116631
PAW double counting = 18917.15813803 -18772.69024287
entropy T*S EENTRO = 0.04983681
eigenvalues EBANDS = -2133.28779884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50069125 eV
energy without entropy = -383.55052805 energy(sigma->0) = -383.51730351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2083597E-03 (-0.7322544E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1472191 magnetization
Broyden mixing:
rms(total) = 0.35045E-03 rms(broyden)= 0.34869E-03
rms(prec ) = 0.40384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
8.3324 5.1466 2.6119 2.6119 2.1131 2.1131 1.0934 1.0934 1.2305 1.0660
1.0660 1.0624 1.0624 0.8095 0.8095 0.8696 0.8696 0.3876 0.3876 0.8369
0.6175 0.6175 0.6716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.73168023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18082857
PAW double counting = 18917.05401908 -18772.58611231
entropy T*S EENTRO = 0.04987021
eigenvalues EBANDS = -2133.26280997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50089960 eV
energy without entropy = -383.55076981 energy(sigma->0) = -383.51752301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1202635E-03 (-0.4091169E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1472340 magnetization
Broyden mixing:
rms(total) = 0.27706E-03 rms(broyden)= 0.27646E-03
rms(prec ) = 0.32072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6433
8.5451 5.5336 2.8842 2.5232 2.0935 2.0935 1.1303 1.1303 1.2415 1.1373
1.1373 1.0351 1.0351 0.8107 0.8107 0.9143 0.9143 0.8941 0.8941 0.3876
0.3876 0.6175 0.6175 0.6708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.74698194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18073818
PAW double counting = 18917.20008678 -18772.73219985
entropy T*S EENTRO = 0.04986423
eigenvalues EBANDS = -2133.24751232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50101987 eV
energy without entropy = -383.55088410 energy(sigma->0) = -383.51764128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8260046E-04 (-0.2513790E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1472397 magnetization
Broyden mixing:
rms(total) = 0.19210E-03 rms(broyden)= 0.19178E-03
rms(prec ) = 0.22102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
8.6006 5.7949 3.1832 2.4502 2.1924 1.7766 1.7766 1.1292 1.1292 1.1037
1.1037 1.1191 1.0898 1.0898 0.8098 0.8098 0.9218 0.9218 0.3876 0.3876
0.8397 0.8397 0.6175 0.6175 0.6708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.75549008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18070046
PAW double counting = 18916.85417262 -18772.38633701
entropy T*S EENTRO = 0.04986086
eigenvalues EBANDS = -2133.23899436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50110247 eV
energy without entropy = -383.55096333 energy(sigma->0) = -383.51772276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3708272E-04 (-0.1664328E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1472401 magnetization
Broyden mixing:
rms(total) = 0.17369E-03 rms(broyden)= 0.17307E-03
rms(prec ) = 0.19227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
8.6253 6.0418 3.2333 2.4607 2.1878 2.1878 2.1357 1.1395 1.1395 1.1031
1.1031 1.0998 1.0998 1.0287 1.0287 0.8099 0.8099 0.3876 0.3876 0.9004
0.9004 0.8855 0.8855 0.6175 0.6175 0.6707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.75954205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18074030
PAW double counting = 18916.81439235 -18772.34654934
entropy T*S EENTRO = 0.04985364
eigenvalues EBANDS = -2133.23501949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50113955 eV
energy without entropy = -383.55099319 energy(sigma->0) = -383.51775743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2686541E-04 (-0.1005591E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1472386 magnetization
Broyden mixing:
rms(total) = 0.10855E-03 rms(broyden)= 0.10842E-03
rms(prec ) = 0.12041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
8.7709 6.4131 3.9427 2.4822 2.4822 1.9393 1.9393 1.3419 1.3419 1.0989
1.0989 1.1890 1.0219 1.0219 1.0695 1.0695 0.8096 0.8096 0.3876 0.3876
0.8901 0.8901 0.6175 0.6175 0.8604 0.8604 0.6707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.76682787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18077490
PAW double counting = 18916.96733691 -18772.49951100
entropy T*S EENTRO = 0.04985259
eigenvalues EBANDS = -2133.22777698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50116642 eV
energy without entropy = -383.55101900 energy(sigma->0) = -383.51778395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1099633E-04 (-0.6517918E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1472381 magnetization
Broyden mixing:
rms(total) = 0.78513E-04 rms(broyden)= 0.78361E-04
rms(prec ) = 0.84960E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
8.7790 6.5243 4.0222 2.5328 2.5328 2.0855 2.0855 1.3410 1.3410 1.1051
1.1051 1.2517 0.3876 0.3876 0.9979 0.9979 0.8100 0.8100 1.0487 1.0487
0.9291 0.9291 0.6175 0.6175 0.8665 0.8665 0.6710 0.8149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.77261090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18082363
PAW double counting = 18916.89252933 -18772.42469338
entropy T*S EENTRO = 0.04985543
eigenvalues EBANDS = -2133.22206656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50117741 eV
energy without entropy = -383.55103284 energy(sigma->0) = -383.51779589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6942870E-05 (-0.3123334E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1472381 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.55327945
-Hartree energ DENC = -20548.77377298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18079837
PAW double counting = 18916.89853401 -18772.43068264
entropy T*S EENTRO = 0.04985692
eigenvalues EBANDS = -2133.22090308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50118436 eV
energy without entropy = -383.55104128 energy(sigma->0) = -383.51780333
--------------------------------------------------------------------------------------------------------
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 -57.5845 2 -57.4232 3 -57.9672 4 -57.6511 5 -57.5678
6 -58.0318 7 -93.0668 8 -93.5211 9 -93.0541 10 -92.7912
11 -92.7721 12 -93.1790 13 -93.5811 14 -93.1328 15 -92.8290
16 -92.7928 17 -79.3687 18 -79.7110 19 -80.4314 20 -80.2427
21 -79.5170 22 -79.8096 23 -80.5028 24 -80.3003 25 -71.9778
26 -72.2256 27 -72.2470 28 -71.9386 29 -72.1617 30 -72.3281
31 -41.7019 32 -41.6067 33 -43.4099 34 -41.2192 35 -41.1749
36 -41.2800 37 -41.7645 38 -41.7992 39 -41.7331 40 -44.7537
41 -44.6857 42 -39.7506 43 -39.7299 44 -39.6969 45 -39.7604
46 -39.7213 47 -39.7997 48 -42.9205 49 -42.9393 50 -42.9045
51 -42.9613 52 -41.7728 53 -41.6845 54 -43.5528 55 -41.3868
56 -41.3273 57 -41.4716 58 -41.8256 59 -41.8555 60 -41.8031
61 -44.8271 62 -44.7411 63 -39.9222 64 -39.8353 65 -39.8500
66 -39.8358 67 -39.7415 68 -39.8052 69 -42.8986 70 -42.8958
71 -43.0377 72 -43.0602
E-fermi : -5.1861 XC(G=0): -1.0338 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0661 2.00000
2 -25.0059 2.00000
3 -24.5182 2.00000
4 -24.4485 2.00000
5 -24.1614 2.00000
6 -24.0598 2.00000
7 -23.6525 2.00000
8 -23.5290 2.00000
9 -20.5172 2.00000
10 -20.5115 2.00000
11 -20.3239 2.00000
12 -20.3219 2.00000
13 -19.5480 2.00000
14 -19.5362 2.00000
15 -17.3034 2.00000
16 -17.2275 2.00000
17 -16.8133 2.00000
18 -16.7000 2.00000
19 -16.4065 2.00000
20 -16.2756 2.00000
21 -13.7165 2.00000
22 -13.5910 2.00000
23 -13.3732 2.00000
24 -13.2279 2.00000
25 -12.8059 2.00000
26 -12.7636 2.00000
27 -12.5632 2.00000
28 -12.5096 2.00000
29 -12.2703 2.00000
30 -12.1328 2.00000
31 -11.7098 2.00000
32 -11.6215 2.00000
33 -11.4488 2.00000
34 -11.3550 2.00000
35 -11.3076 2.00000
36 -11.2978 2.00000
37 -10.5637 2.00000
38 -10.5162 2.00000
39 -10.2517 2.00000
40 -10.1752 2.00000
41 -10.0161 2.00000
42 -9.9240 2.00000
43 -9.8591 2.00000
44 -9.7829 2.00000
45 -9.6580 2.00000
46 -9.6371 2.00000
47 -9.5530 2.00000
48 -9.4985 2.00000
49 -9.4513 2.00000
50 -9.3855 2.00000
51 -9.2822 2.00000
52 -9.1870 2.00000
53 -9.1560 2.00000
54 -9.0983 2.00000
55 -9.0801 2.00000
56 -8.9427 2.00000
57 -8.8071 2.00000
58 -8.7159 2.00000
59 -8.6413 2.00000
60 -8.6330 2.00000
61 -8.4765 2.00000
62 -8.4431 2.00000
63 -8.2265 2.00000
64 -8.1870 2.00000
65 -8.1057 2.00000
66 -8.0696 2.00000
67 -7.9273 2.00000
68 -7.9230 2.00000
69 -7.8621 2.00000
70 -7.7904 2.00000
71 -7.5366 2.00000
72 -7.4647 2.00000
73 -7.4374 2.00000
74 -7.3496 2.00000
75 -7.1991 2.00000
76 -7.1101 2.00000
77 -7.0699 2.00000
78 -7.0373 2.00000
79 -6.8800 2.00000
80 -6.8500 2.00000
81 -6.7752 2.00000
82 -6.7292 2.00000
83 -6.7102 2.00000
84 -6.5650 2.00000
85 -6.0991 2.00000
86 -6.0474 2.00000
87 -5.9513 2.00000
88 -5.8937 2.00001
89 -5.3962 2.05928
90 -5.3872 2.05137
91 -5.3474 1.98359
92 -5.3222 1.90575
93 -0.8349 -0.00000
94 -0.7635 -0.00000
95 -0.3749 -0.00000
96 -0.3248 -0.00000
97 -0.2013 -0.00000
98 -0.1087 -0.00000
99 -0.0511 -0.00000
100 -0.0278 -0.00000
101 0.1467 0.00000
102 0.2462 0.00000
103 0.2856 0.00000
104 0.3398 0.00000
105 0.3807 0.00000
106 0.4066 0.00000
107 0.5195 0.00000
108 0.5287 0.00000
109 0.5521 0.00000
110 0.6097 0.00000
111 0.6433 0.00000
112 0.6644 0.00000
113 0.6777 0.00000
114 0.7025 0.00000
115 0.7520 0.00000
116 0.7739 0.00000
117 0.8032 0.00000
118 0.8195 0.00000
119 0.8353 0.00000
120 0.8519 0.00000
121 0.9077 0.00000
122 0.9227 0.00000
123 0.9272 0.00000
124 1.0472 0.00000
125 1.0555 0.00000
126 1.0839 0.00000
127 1.0963 0.00000
128 1.1163 0.00000
129 1.1603 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 17.999 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.102 0.202 -0.040 0.015 0.031 -0.007
-3.070 1.328 -0.077 -0.159 0.038 -0.008 -0.017 0.004
0.102 -0.077 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 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 5018.64293 3841.37818 5331.51926 626.30194 -454.35452 1358.48158
Hartree 7003.84091 5973.04239 7571.89758 527.77971 -382.03957 1312.29328
E(xc) -723.80555 -724.06833 -723.87303 0.27316 -0.29523 -0.08301
Local -14014.11185-11803.45837-14870.67681 -1146.39767 814.73127 -2672.83677
n-local -65.30328 -62.91429 -64.63107 -0.04189 -0.29272 -1.42381
augment 10.96088 10.19693 10.07413 -0.34999 1.46521 -0.04560
Kinetic 2746.02938 2741.92438 2721.64483 -7.30605 20.67706 3.75992
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9838275 -11.1363409 -11.2823624 0.2592131 -0.1085087 0.1455975
in kB -1.9553377 -1.9824881 -2.0084828 0.0461450 -0.0193167 0.0259192
external PRESSURE = -1.9821029 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.962E+02 -.310E+02 -.107E+03 -.950E+02 0.296E+02 0.103E+03 -.118E+01 0.137E+01 0.328E+01 0.121E-04 -.302E-04 0.113E-03
0.552E+02 0.183E+03 0.273E+02 -.549E+02 -.180E+03 -.270E+02 -.310E+00 -.302E+01 -.283E+00 0.251E-04 -.550E-04 0.600E-04
0.152E+03 0.112E+03 0.249E+02 -.151E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.243E+00 -.749E-05 0.232E-05 0.170E-04
-.128E+03 -.293E+02 -.105E+03 0.125E+03 0.295E+02 0.102E+03 0.265E+01 -.199E+00 0.258E+01 0.816E-04 -.270E-04 0.304E-04
0.777E+02 -.574E+02 -.918E+02 -.749E+02 0.568E+02 0.906E+02 -.285E+01 0.589E+00 0.123E+01 0.190E-03 0.161E-04 0.217E-03
0.541E+02 -.149E+03 -.630E+02 -.519E+02 0.147E+03 0.618E+02 -.221E+01 0.167E+01 0.125E+01 0.310E-04 -.184E-04 0.941E-04
0.814E+02 0.547E+02 -.142E+01 -.836E+02 -.565E+02 -.141E+00 0.220E+01 0.183E+01 0.157E+01 0.259E-04 -.458E-04 0.128E-03
0.115E+03 0.231E+02 -.217E+02 -.115E+03 -.259E+02 0.233E+02 0.138E+00 0.286E+01 -.165E+01 -.622E-04 0.132E-04 0.862E-04
-.262E+02 -.159E+03 0.261E+02 0.279E+02 0.162E+03 -.273E+02 -.165E+01 -.242E+01 0.122E+01 -.238E-03 -.268E-03 0.249E-03
-.520E+02 0.955E+02 0.757E+02 0.536E+02 -.964E+02 -.765E+02 -.160E+01 0.895E+00 0.837E+00 -.668E-03 -.815E-03 0.456E-04
0.141E+02 0.162E+03 -.755E+02 -.143E+02 -.164E+03 0.769E+02 0.195E+00 0.216E+01 -.136E+01 -.304E-03 0.193E-03 0.301E-03
-.317E+02 -.495E+02 -.469E+02 0.300E+02 0.523E+02 0.474E+02 0.175E+01 -.279E+01 -.487E+00 0.153E-03 0.920E-05 0.108E-04
-.397E+02 -.885E+02 -.561E+02 0.377E+02 0.881E+02 0.588E+02 0.202E+01 0.420E+00 -.263E+01 0.133E-03 0.651E-05 0.181E-04
-.206E+03 0.102E+03 0.503E+02 0.208E+03 -.104E+03 -.518E+02 -.197E+01 0.222E+01 0.150E+01 0.128E-03 -.215E-03 -.247E-04
0.551E+02 0.988E+02 0.871E+02 -.570E+02 -.992E+02 -.888E+02 0.184E+01 0.441E+00 0.171E+01 0.168E-03 -.210E-03 -.329E-04
0.781E+02 0.110E+03 -.100E+03 -.794E+02 -.110E+03 0.102E+03 0.137E+01 0.197E+00 -.182E+01 0.108E-03 -.798E-04 0.439E-04
-.888E+02 -.639E+02 0.261E+03 0.125E+03 0.609E+02 -.271E+03 -.359E+02 0.297E+01 0.105E+02 -.493E-04 -.981E-04 0.438E-04
0.718E+02 -.560E+02 -.103E+03 -.786E+02 0.531E+02 0.121E+03 0.691E+01 0.287E+01 -.176E+02 -.854E-04 -.139E-03 0.259E-03
0.620E+02 -.111E+03 0.243E+03 -.282E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.163E+01 -.347E-04 -.101E-03 0.197E-04
0.231E+03 -.228E+03 -.521E+02 -.215E+03 0.261E+03 0.437E+02 -.159E+02 -.332E+02 0.844E+01 0.672E-04 -.667E-04 0.869E-04
-.278E+02 0.228E+02 0.291E+03 0.122E+02 -.515E+02 -.309E+03 0.156E+02 0.287E+02 0.185E+02 0.344E-03 -.439E-04 -.766E-04
-.202E+03 0.457E+02 -.832E+02 0.208E+03 -.440E+02 0.979E+02 -.545E+01 -.177E+01 -.147E+02 0.163E-03 -.251E-03 -.265E-04
-.845E+02 -.117E+03 0.250E+03 0.741E+02 0.845E+02 -.255E+03 0.103E+02 0.329E+02 0.556E+01 0.141E-03 -.965E-04 -.802E-04
-.307E+03 -.171E+03 -.281E+02 0.333E+03 0.157E+03 0.478E+01 -.264E+02 0.139E+02 0.234E+02 0.432E-04 -.184E-03 -.782E-04
-.102E+02 0.493E+02 -.642E+01 0.101E+02 -.509E+02 0.685E+01 0.100E+00 0.163E+01 -.448E+00 -.653E-03 -.283E-03 0.351E-03
0.947E+02 0.412E+02 -.202E+03 -.936E+02 -.565E+02 0.205E+03 -.112E+01 0.153E+02 -.319E+01 -.151E-03 -.132E-03 0.216E-03
0.381E+01 -.121E+03 0.670E+02 -.177E+02 0.122E+03 -.719E+02 0.139E+02 -.427E+00 0.489E+01 0.265E-03 -.267E-03 0.194E-03
-.360E+02 0.127E+03 0.300E+00 0.350E+02 -.128E+03 0.341E-01 0.100E+01 0.654E+00 -.436E+00 0.186E-03 -.226E-03 0.425E-04
-.654E+02 0.781E+02 -.210E+03 0.522E+02 -.834E+02 0.216E+03 0.132E+02 0.529E+01 -.577E+01 0.126E-05 -.793E-04 -.822E-04
-.710E+02 0.182E+03 0.997E+02 0.571E+02 -.183E+03 -.106E+03 0.139E+02 0.124E+01 0.598E+01 -.510E-04 0.689E-04 0.358E-04
0.435E+02 0.277E+02 -.719E+02 -.451E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 -.249E-05 -.863E-05 0.428E-04
0.860E+01 -.738E+02 -.427E+02 -.747E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.177E+01 0.515E-06 -.179E-05 0.333E-04
0.447E+02 -.468E+02 0.772E+02 -.509E+02 0.502E+02 -.811E+02 0.612E+01 -.340E+01 0.393E+01 -.163E-04 -.321E-05 -.168E-04
0.260E+02 0.631E+02 -.495E+02 -.268E+02 -.654E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 0.119E-04 -.115E-04 0.317E-04
-.368E+02 0.598E+02 0.338E+02 0.414E+02 -.617E+02 -.357E+02 -.466E+01 0.189E+01 0.197E+01 0.131E-04 -.226E-04 0.937E-05
0.489E+02 0.582E+02 0.412E+02 -.528E+02 -.599E+02 -.444E+02 0.386E+01 0.171E+01 0.328E+01 -.531E-06 -.177E-04 -.348E-05
0.713E+02 0.143E+02 0.469E+02 -.752E+02 -.137E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 -.139E-04 0.313E-05 -.149E-04
0.562E+02 0.405E+02 -.475E+02 -.585E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.971E-05 -.209E-05 0.332E-04
0.256E+01 0.677E+02 0.277E+02 0.690E+00 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.131E-04 -.139E-04 -.570E-05
0.639E+02 -.602E+02 0.931E+02 -.685E+02 0.642E+02 -.988E+02 0.458E+01 -.401E+01 0.565E+01 -.306E-04 0.838E-05 -.387E-04
0.113E+03 0.366E+00 -.448E+02 -.120E+03 -.224E+01 0.481E+02 0.736E+01 0.187E+01 -.335E+01 0.333E-04 0.603E-07 0.876E-05
-.128E+02 -.344E+02 0.485E+02 0.138E+02 0.353E+02 -.513E+02 -.102E+01 -.868E+00 0.286E+01 -.852E-04 -.215E-04 -.118E-04
0.766E+01 -.626E+02 -.271E+02 -.773E+01 0.650E+02 0.289E+02 0.612E-01 -.244E+01 -.189E+01 -.718E-04 -.342E-04 0.502E-04
-.139E+02 0.411E+02 -.852E+01 0.154E+02 -.432E+02 0.101E+02 -.148E+01 0.213E+01 -.160E+01 -.201E-04 -.128E-03 0.505E-04
-.722E+01 0.228E+02 0.561E+02 0.733E+01 -.235E+02 -.591E+02 -.123E+00 0.733E+00 0.298E+01 -.500E-04 -.109E-03 -.810E-04
0.256E+02 0.598E+02 -.154E+01 -.276E+02 -.619E+02 0.286E+00 0.194E+01 0.205E+01 0.125E+01 -.991E-05 0.216E-04 0.554E-04
-.172E+02 0.438E+02 -.314E+02 0.197E+02 -.453E+02 0.326E+02 -.247E+01 0.146E+01 -.123E+01 -.842E-04 0.243E-05 0.384E-04
0.857E+02 -.192E+02 -.260E+02 -.925E+02 0.214E+02 0.249E+02 0.674E+01 -.224E+01 0.113E+01 0.208E-03 -.853E-04 0.617E-04
-.188E+02 -.433E+02 -.784E+02 0.222E+02 0.476E+02 0.831E+02 -.338E+01 -.422E+01 -.473E+01 -.141E-03 -.156E-03 -.136E-03
-.425E+02 -.381E+02 0.684E+02 0.473E+02 0.402E+02 -.733E+02 -.486E+01 -.211E+01 0.487E+01 0.334E-03 0.127E-03 -.325E-03
-.793E+00 -.541E+02 -.595E+02 0.190E+01 0.573E+02 0.658E+02 -.112E+01 -.318E+01 -.635E+01 0.627E-04 0.192E-03 0.443E-03
-.202E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.563E+00 -.927E-01 -.523E+01 0.875E-05 -.466E-06 0.274E-04
-.936E+02 0.161E+02 -.777E+01 0.985E+02 -.179E+02 0.693E+01 -.490E+01 0.181E+01 0.847E+00 0.152E-04 -.112E-04 -.448E-05
-.364E+02 -.625E+02 0.747E+02 0.395E+02 0.693E+02 -.776E+02 -.302E+01 -.685E+01 0.291E+01 0.431E-04 0.391E-05 -.261E-04
0.145E+02 -.425E+01 -.813E+02 -.146E+02 0.328E+01 0.866E+02 0.465E-01 0.979E+00 -.529E+01 0.190E-04 -.598E-05 0.688E-04
0.416E+02 0.251E+02 0.521E+01 -.448E+02 -.288E+02 -.753E+01 0.321E+01 0.369E+01 0.235E+01 0.782E-04 -.288E-04 0.825E-04
0.405E+02 -.651E+02 -.101E+02 -.427E+02 0.699E+02 0.933E+01 0.215E+01 -.480E+01 0.804E+00 0.342E-04 0.394E-04 0.544E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 0.507E-05 -.855E-05 0.174E-04
0.425E+01 -.354E+02 -.735E+02 -.402E+01 0.359E+02 0.788E+02 -.228E+00 -.560E+00 -.532E+01 0.437E-05 -.340E-05 0.417E-04
0.620E+02 -.147E+02 -.429E+00 -.668E+02 0.124E+02 -.673E+00 0.474E+01 0.232E+01 0.110E+01 0.984E-05 0.283E-05 0.231E-04
-.350E+02 -.890E+02 0.868E+02 0.370E+02 0.953E+02 -.918E+02 -.200E+01 -.629E+01 0.505E+01 0.198E-04 -.110E-04 -.283E-04
-.370E+02 -.903E+02 -.711E+02 0.374E+02 0.963E+02 0.768E+02 -.328E+00 -.605E+01 -.568E+01 0.223E-05 -.652E-04 -.316E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.724E+00 0.157E+00 0.299E+01 0.215E-04 -.324E-04 0.709E-05
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.840E+00 -.171E+01 -.272E-05 -.271E-04 -.120E-04
0.374E+02 0.436E+02 -.251E+00 -.400E+02 -.449E+02 0.124E+01 0.263E+01 0.133E+01 -.985E+00 0.374E-04 -.234E-04 -.671E-05
0.705E+01 0.127E+01 0.522E+02 -.759E+01 0.532E+00 -.547E+02 0.541E+00 -.179E+01 0.249E+01 0.423E-04 -.576E-04 0.131E-04
0.375E+02 -.278E+01 -.277E+02 -.398E+02 0.479E+01 0.279E+02 0.231E+01 -.201E+01 -.210E+00 0.311E-04 -.380E-04 0.268E-04
0.185E+02 0.570E+02 -.250E+02 -.196E+02 -.599E+02 0.254E+02 0.109E+01 0.286E+01 -.402E+00 0.263E-04 0.987E-05 -.183E-04
-.281E+02 -.578E+02 -.552E+02 0.293E+02 0.646E+02 0.568E+02 -.131E+01 -.683E+01 -.168E+01 -.256E-05 -.435E-04 -.192E-04
-.755E+02 0.570E+02 -.450E+02 0.810E+02 -.611E+02 0.464E+02 -.563E+01 0.411E+01 -.149E+01 -.222E-04 0.120E-04 -.378E-04
-.702E+02 0.115E+02 0.648E+02 0.753E+02 -.998E+01 -.695E+02 -.515E+01 -.154E+01 0.478E+01 -.588E-04 0.135E-05 0.736E-04
-.350E+02 0.832E+02 -.330E+02 0.369E+02 -.886E+02 0.374E+02 -.195E+01 0.540E+01 -.432E+01 -.260E-04 0.934E-04 -.398E-04
-----------------------------------------------------------------------------------------------
0.394E+02 -.589E+02 -.322E+02 -.213E-12 0.284E-13 0.654E-12 -.394E+02 0.588E+02 0.322E+02 0.391E-03 -.388E-02 0.270E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23252 10.56441 4.71063 -0.002344 0.000150 -0.006159
7.78886 7.95977 3.98005 -0.001829 -0.001582 0.002076
3.88376 9.14061 3.22931 0.000976 0.002647 0.000719
19.57829 12.75413 7.47877 0.007907 0.003583 0.002037
16.68552 11.59843 7.50679 0.006038 -0.001560 0.007624
18.07694 15.49459 7.47669 0.003048 0.000684 -0.003329
7.84917 9.82321 4.08289 -0.006317 -0.001520 0.003354
4.83175 10.73399 3.49618 -0.008474 0.002341 -0.006094
10.59330 10.80943 5.22619 -0.004813 0.015778 -0.000047
13.26457 9.51771 5.23091 0.001616 -0.015539 -0.016329
11.02325 8.46639 7.09198 0.011226 -0.012279 -0.006199
18.39449 11.47732 6.76349 0.004424 -0.008187 0.007422
19.50564 14.48658 6.80572 0.001490 -0.013730 -0.004247
19.30011 8.42355 6.70727 0.009957 0.008823 0.040708
17.35257 6.39434 5.65011 -0.002216 0.044405 0.045174
17.19641 7.31110 8.57265 0.044089 0.016067 0.094233
8.22519 10.48093 2.61326 -0.005267 -0.010406 -0.005074
9.04888 10.23018 5.14614 0.015121 0.006206 -0.002390
5.56581 11.25105 2.08166 0.002231 0.002757 -0.001544
3.77212 11.95667 3.90253 0.001993 -0.001061 0.004355
18.31442 11.64329 5.11869 -0.010812 -0.003827 0.007674
18.98669 9.98224 7.12505 0.005232 0.008902 -0.005638
19.38232 14.26831 5.14825 0.001760 0.000783 0.007916
20.93334 15.31413 7.04151 0.006171 0.017197 0.006329
11.63462 9.55035 5.85069 0.002074 0.014250 -0.014354
10.14872 9.22169 8.37295 -0.007318 -0.005435 -0.007087
13.91584 11.11602 5.31713 -0.016446 -0.022333 -0.011546
17.94024 7.38038 6.98096 -0.017843 -0.040275 -0.101895
18.25518 7.68834 9.87685 0.063640 0.002886 0.029891
18.40042 5.14007 5.08857 -0.012990 0.019724 -0.012389
5.88291 9.99295 5.58778 0.005123 0.002630 -0.000307
6.46741 11.58173 5.07184 0.003211 -0.002990 -0.002431
7.46111 10.88928 2.15417 0.003801 -0.007314 0.001576
7.63378 7.49925 4.96731 -0.003463 -0.000654 -0.003525
8.74054 7.57975 3.57810 -0.004833 -0.007201 0.002239
6.98568 7.61999 3.30839 -0.000187 -0.004264 0.003255
3.08843 9.26545 2.47848 0.001525 0.003430 -0.001340
3.41693 8.78680 4.16215 -0.002657 0.001518 -0.000871
4.55492 8.34336 2.87555 -0.003657 -0.001203 -0.000996
5.00996 11.71350 1.43459 -0.001338 0.001014 0.001561
2.91977 11.70858 4.29139 0.001934 -0.002775 0.000094
11.08611 11.21058 3.87822 -0.002325 -0.001156 0.012428
10.55865 11.98702 6.14285 -0.002514 -0.015497 -0.006769
13.98850 8.47173 6.02241 -0.004705 0.016455 -0.016018
13.32903 9.16684 3.77919 -0.011660 -0.004572 0.018533
10.08014 7.48338 6.48627 -0.003438 -0.002335 0.000288
12.20826 7.78103 7.67932 -0.003248 0.000429 0.001563
9.20054 9.55150 8.20673 -0.002442 -0.001798 -0.000263
10.62832 9.83144 9.03132 -0.000331 0.007597 0.006018
14.61336 11.40844 4.63524 -0.004728 0.000418 0.011301
14.08495 11.55804 6.21818 -0.012805 0.009501 -0.031667
19.45202 12.78289 8.57469 0.011227 0.005517 0.002086
20.60043 12.37976 7.29177 0.010235 0.007589 0.002552
18.68938 12.48657 4.78792 -0.000270 0.005074 0.001352
16.68676 11.40361 8.58937 0.016014 0.004799 0.009103
16.03243 10.85276 7.02919 0.003971 -0.005712 0.022199
16.24747 12.59469 7.33736 0.000235 -0.007188 0.003870
18.05377 16.50304 7.03587 -0.001217 0.006003 -0.002583
18.13844 15.60548 8.57081 0.004880 0.000878 -0.001222
17.11450 15.01165 7.24978 0.001432 -0.000301 -0.001991
19.61665 15.01779 4.57851 0.004146 0.003862 -0.004911
20.94254 16.01473 7.71110 0.002248 0.003415 0.000558
19.64478 8.32245 5.25665 0.002102 -0.003320 -0.013440
20.47579 8.01624 7.52982 0.000573 -0.001491 -0.004952
16.09867 5.75701 6.14439 0.001039 0.001698 0.001028
17.10692 7.25287 4.45803 0.000040 0.005696 -0.004086
16.08116 8.29856 8.67238 -0.010598 -0.006954 -0.006997
16.68473 5.92174 8.75271 -0.002935 -0.006538 -0.008818
18.45124 8.66138 10.10399 -0.018444 -0.059945 -0.019977
19.06724 7.10603 10.07813 -0.076885 0.052829 -0.025018
19.13876 5.36261 4.42527 0.003591 -0.001088 -0.009409
18.68643 4.38433 5.70600 0.005032 -0.025511 0.010795
-----------------------------------------------------------------------------------
total drift: 0.017998 -0.040763 0.021528
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5011843560 eV
energy without entropy= -383.5510412768 energy(sigma->0) = -383.51780333
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.178
5 0.673 1.506 0.017 2.196
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 1.948
9 0.677 0.960 0.266 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.980 0.235 1.894
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
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 3.212
27 0.964 2.234 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.238 0.014 3.213
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 678.928
User time (sec): 590.679
System time (sec): 88.250
Elapsed time (sec): 681.374
Maximum memory used (kb): 1306000.
Average memory used (kb): N/A
Minor page faults: 392827
Major page faults: 0
Voluntary context switches: 13842