./iterations/neb0_image06_iter7_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 2024.09.28 23:42:51
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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.267 0.397 0.278- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.137 0.456 0.228- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.549 0.582 0.489- 55 1.09 56 1.09 57 1.11 12 1.85
6 0.595 0.776 0.486- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.361- 45 1.48 44 1.51 27 1.72 25 1.73
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.605 0.575 0.439- 22 1.64 21 1.66 5 1.85 4 1.87
13 0.642 0.726 0.441- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.565 0.367 0.558- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.151- 40 0.97 8 1.68
20 0.133 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.583 0.328- 54 0.98 12 1.66
22 0.625 0.501 0.462- 12 1.64 14 1.65
23 0.638 0.715 0.331- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.66
25 0.396 0.476 0.403- 10 1.73 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72
27 0.470 0.554 0.365- 51 1.02 50 1.02 10 1.72
28 0.590 0.370 0.453- 14 1.73 16 1.75 15 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.73
30 0.606 0.258 0.327- 72 1.02 71 1.02 15 1.72
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.422 0.414- 10 1.51
45 0.452 0.457 0.265- 10 1.48
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.476 0.577 0.425- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.474- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.560- 5 1.09
56 0.528 0.544 0.457- 5 1.09
57 0.534 0.631 0.477- 5 1.11
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.49
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.285- 15 1.49
67 0.528 0.416 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.435 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.283- 30 1.02
72 0.615 0.221 0.368- 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)
0.215495450 0.526810780 0.326698780
0.267483160 0.396652840 0.277875720
0.137257990 0.455567170 0.227962420
0.644743230 0.639004730 0.485879550
0.549321290 0.581583870 0.489095370
0.594753200 0.776150340 0.485816360
0.269441910 0.489821970 0.284928690
0.168807060 0.535258880 0.245676430
0.360952600 0.538998420 0.361001980
0.449379220 0.474210520 0.360832050
0.375189810 0.422033440 0.485635780
0.605477390 0.575278850 0.438577520
0.642369290 0.725661710 0.441125790
0.635438320 0.422454970 0.434358290
0.570756730 0.320842840 0.363997530
0.565218460 0.367065650 0.558291340
0.282028950 0.522902290 0.187096570
0.309456010 0.510163590 0.355819730
0.193326170 0.561174480 0.151481440
0.133470290 0.596338290 0.272658130
0.602728140 0.583454410 0.328397910
0.624914270 0.500534630 0.462334220
0.638072100 0.714855440 0.330575510
0.689875580 0.767029820 0.456812280
0.395661950 0.476095280 0.402615970
0.346130220 0.459686590 0.570794000
0.470263770 0.554207840 0.365443610
0.590244840 0.370493240 0.452959230
0.600764730 0.385824930 0.645879730
0.605618230 0.258458480 0.326696350
0.203905150 0.498191160 0.385164890
0.223356260 0.577622050 0.350876670
0.256511200 0.543024950 0.156341500
0.262327160 0.373652280 0.343702520
0.299201410 0.377595030 0.251123330
0.240708450 0.379531330 0.233203820
0.110750310 0.461771870 0.177910880
0.121736100 0.437826660 0.290168250
0.159684890 0.415772120 0.204354250
0.174821150 0.584212100 0.108246440
0.105081520 0.584061670 0.298729300
0.377273720 0.558995580 0.271140900
0.359773220 0.597828140 0.421976020
0.474127320 0.422397970 0.414238420
0.452237510 0.457097910 0.264895320
0.343797480 0.372752810 0.445109300
0.414741580 0.387653480 0.524622800
0.314547140 0.476188100 0.559842040
0.362118080 0.490076060 0.614724610
0.494719590 0.569162010 0.322124310
0.476337520 0.576590260 0.425350950
0.640546420 0.640552380 0.558995560
0.678777850 0.620289470 0.473514920
0.615230740 0.625855500 0.306578710
0.548553960 0.571576680 0.560229140
0.528224690 0.544062330 0.457252280
0.533926570 0.631177460 0.476537600
0.593980190 0.826555770 0.456432030
0.596797490 0.781645830 0.558785520
0.562666630 0.751981660 0.470644300
0.646056620 0.752313520 0.292663680
0.690290190 0.802068750 0.501381410
0.647051590 0.417538390 0.337675910
0.674700620 0.402241310 0.489275730
0.528867780 0.289216550 0.396942840
0.562448060 0.364063680 0.284506480
0.528339210 0.416472020 0.565541700
0.548310750 0.297603670 0.570905510
0.607295010 0.434526130 0.661081790
0.627835580 0.356637400 0.659254940
0.630225430 0.269546420 0.282542880
0.615155340 0.220758190 0.367900370
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)
0.21549545 0.52681078 0.32669878
0.26748316 0.39665284 0.27787572
0.13725799 0.45556717 0.22796242
0.64474323 0.63900473 0.48587955
0.54932129 0.58158387 0.48909537
0.59475320 0.77615034 0.48581636
0.26944191 0.48982197 0.28492869
0.16880706 0.53525888 0.24567643
0.36095260 0.53899842 0.36100198
0.44937922 0.47421052 0.36083205
0.37518981 0.42203344 0.48563578
0.60547739 0.57527885 0.43857752
0.64236929 0.72566171 0.44112579
0.63543832 0.42245497 0.43435829
0.57075673 0.32084284 0.36399753
0.56521846 0.36706565 0.55829134
0.28202895 0.52290229 0.18709657
0.30945601 0.51016359 0.35581973
0.19332617 0.56117448 0.15148144
0.13347029 0.59633829 0.27265813
0.60272814 0.58345441 0.32839791
0.62491427 0.50053463 0.46233422
0.63807210 0.71485544 0.33057551
0.68987558 0.76702982 0.45681228
0.39566195 0.47609528 0.40261597
0.34613022 0.45968659 0.57079400
0.47026377 0.55420784 0.36544361
0.59024484 0.37049324 0.45295923
0.60076473 0.38582493 0.64587973
0.60561823 0.25845848 0.32669635
0.20390515 0.49819116 0.38516489
0.22335626 0.57762205 0.35087667
0.25651120 0.54302495 0.15634150
0.26232716 0.37365228 0.34370252
0.29920141 0.37759503 0.25112333
0.24070845 0.37953133 0.23320382
0.11075031 0.46177187 0.17791088
0.12173610 0.43782666 0.29016825
0.15968489 0.41577212 0.20435425
0.17482115 0.58421210 0.10824644
0.10508152 0.58406167 0.29872930
0.37727372 0.55899558 0.27114090
0.35977322 0.59782814 0.42197602
0.47412732 0.42239797 0.41423842
0.45223751 0.45709791 0.26489532
0.34379748 0.37275281 0.44510930
0.41474158 0.38765348 0.52462280
0.31454714 0.47618810 0.55984204
0.36211808 0.49007606 0.61472461
0.49471959 0.56916201 0.32212431
0.47633752 0.57659026 0.42535095
0.64054642 0.64055238 0.55899556
0.67877785 0.62028947 0.47351492
0.61523074 0.62585550 0.30657871
0.54855396 0.57157668 0.56022914
0.52822469 0.54406233 0.45725228
0.53392657 0.63117746 0.47653760
0.59398019 0.82655577 0.45643203
0.59679749 0.78164583 0.55878552
0.56266663 0.75198166 0.47064430
0.64605662 0.75231352 0.29266368
0.69029019 0.80206875 0.50138141
0.64705159 0.41753839 0.33767591
0.67470062 0.40224131 0.48927573
0.52886778 0.28921655 0.39694284
0.56244806 0.36406368 0.28450648
0.52833921 0.41647202 0.56554170
0.54831075 0.29760367 0.57090551
0.60729501 0.43452613 0.66108179
0.62783558 0.35663740 0.65925494
0.63022543 0.26954642 0.28254288
0.61515534 0.22075819 0.36790037
position of ions in cartesian coordinates (Angst):
6.46486350 10.53621560 4.90048170
8.02449480 7.93305680 4.16813580
4.11773970 9.11134340 3.41943630
19.34229690 12.78009460 7.28819325
16.47963870 11.63167740 7.33643055
17.84259600 15.52300680 7.28724540
8.08325730 9.79643940 4.27393035
5.06421180 10.70517760 3.68514645
10.82857800 10.77996840 5.41502970
13.48137660 9.48421040 5.41248075
11.25569430 8.44066880 7.28453670
18.16432170 11.50557700 6.57866280
19.27107870 14.51323420 6.61688685
19.06314960 8.44909940 6.51537435
17.12270190 6.41685680 5.45996295
16.95655380 7.34131300 8.37437010
8.46086850 10.45804580 2.80644855
9.28368030 10.20327180 5.33729595
5.79978510 11.22348960 2.27222160
4.00410870 11.92676580 4.08987195
18.08184420 11.66908820 4.92596865
18.74742810 10.01069260 6.93501330
19.14216300 14.29710880 4.95863265
20.69626740 15.34059640 6.85218420
11.86985850 9.52190560 6.03923955
10.38390660 9.19373180 8.56191000
14.10791310 11.08415680 5.48165415
17.70734520 7.40986480 6.79438845
18.02294190 7.71649860 9.68819595
18.16854690 5.16916960 4.90044525
6.11715450 9.96382320 5.77747335
6.70068780 11.55244100 5.26315005
7.69533600 10.86049900 2.34512250
7.86981480 7.47304560 5.15553780
8.97604230 7.55190060 3.76684995
7.22125350 7.59062660 3.49805730
3.32250930 9.23543740 2.66866320
3.65208300 8.75653320 4.35252375
4.79054670 8.31544240 3.06531375
5.24463450 11.68424200 1.62369660
3.15244560 11.68123340 4.48093950
11.31821160 11.17991160 4.06711350
10.79319660 11.95656280 6.32964030
14.22381960 8.44795940 6.21357630
13.56712530 9.14195820 3.97342980
10.31392440 7.45505620 6.67663950
12.44224740 7.75306960 7.86934200
9.43641420 9.52376200 8.39763060
10.86354240 9.80152120 9.22086915
14.84158770 11.38324020 4.83186465
14.29012560 11.53180520 6.38026425
19.21639260 12.81104760 8.38493340
20.36333550 12.40578940 7.10272380
18.45692220 12.51711000 4.59868065
16.45661880 11.43153360 8.40343710
15.84674070 10.88124660 6.85878420
16.01779710 12.62354920 7.14806400
17.81940570 16.53111540 6.84648045
17.90392470 15.63291660 8.38178280
16.87999890 15.03963320 7.05966450
19.38169860 15.04627040 4.38995520
20.70870570 16.04137500 7.52072115
19.41154770 8.35076780 5.06513865
20.24101860 8.04482620 7.33913595
15.86603340 5.78433100 5.95414260
16.87344180 7.28127360 4.26759720
15.85017630 8.32944040 8.48312550
16.44932250 5.95207340 8.56358265
18.21885030 8.69052260 9.91622685
18.83506740 7.13274800 9.88882410
18.90676290 5.39092840 4.23814320
18.45466020 4.41516380 5.51850555
--------------------------------------------------------------------------------------------------------
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 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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 2393
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) : 0.1451421E+04 (-0.4422588E+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 = 14860.20348875
-Hartree energ DENC = -20375.87162173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28793084
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00455689
eigenvalues EBANDS = -1103.04468136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.42051179 eV
energy without entropy = 1451.42506868 energy(sigma->0) = 1451.42203075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223489E+04 (-0.1147438E+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 = 14860.20348875
-Hartree energ DENC = -20375.87162173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28793084
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05439264
eigenvalues EBANDS = -2326.59266266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.93148001 eV
energy without entropy = 227.87708738 energy(sigma->0) = 227.91334914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5932618E+03 (-0.5899523E+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 = 14860.20348875
-Hartree energ DENC = -20375.87162173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28793084
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03511974
eigenvalues EBANDS = -2919.83519736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.33032759 eV
energy without entropy = -365.36544732 energy(sigma->0) = -365.34203416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6783819E+02 (-0.6759247E+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 = 14860.20348875
-Hartree energ DENC = -20375.87162173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28793084
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04005146
eigenvalues EBANDS = -2987.67832059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.16851908 eV
energy without entropy = -433.20857054 energy(sigma->0) = -433.18186957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1492115E+01 (-0.1489464E+01)
number of electron 184.0000052 magnetization
augmentation part 8.2864212 magnetization
Broyden mixing:
rms(total) = 0.42663E+01 rms(broyden)= 0.42639E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -20375.87162173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28793084
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04036789
eigenvalues EBANDS = -2989.17075173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.66063380 eV
energy without entropy = -434.70100169 energy(sigma->0) = -434.67408976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584301E+02 (-0.1482986E+02)
number of electron 184.0000035 magnetization
augmentation part 6.3890722 magnetization
Broyden mixing:
rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01
rms(prec ) = 0.21201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -20804.20887114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.53344898
PAW double counting = 10136.71654820 -9991.23129790
entropy T*S EENTRO = 0.05378449
eigenvalues EBANDS = -2535.12643458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81762760 eV
energy without entropy = -388.87141210 energy(sigma->0) = -388.83555577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3445264E+01 (-0.1324538E+01)
number of electron 184.0000034 magnetization
augmentation part 6.1012849 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -20947.14154299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.68966162
PAW double counting = 15045.62631888 -14900.86249334
entropy T*S EENTRO = 0.03938535
eigenvalues EBANDS = -2396.16888724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.37236338 eV
energy without entropy = -385.41174872 energy(sigma->0) = -385.38549182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1441563E+01 (-0.2375785E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1939186 magnetization
Broyden mixing:
rms(total) = 0.43762E+00 rms(broyden)= 0.43754E+00
rms(prec ) = 0.45729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
2.2339 1.0670 1.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21021.18828501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.68280056
PAW double counting = 17285.13020729 -17140.58489066
entropy T*S EENTRO = 0.04032819
eigenvalues EBANDS = -2324.45615480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.93080009 eV
energy without entropy = -383.97112828 energy(sigma->0) = -383.94424282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5507644E+00 (-0.1375500E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1716540 magnetization
Broyden mixing:
rms(total) = 0.12449E+00 rms(broyden)= 0.12435E+00
rms(prec ) = 0.14319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
2.2968 1.0729 0.9615 0.9615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21102.32815751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69045144
PAW double counting = 18930.84749771 -18786.59710780
entropy T*S EENTRO = 0.03533827
eigenvalues EBANDS = -2246.47325216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38003569 eV
energy without entropy = -383.41537397 energy(sigma->0) = -383.39181512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7491804E-01 (-0.1731047E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1578335 magnetization
Broyden mixing:
rms(total) = 0.90768E-01 rms(broyden)= 0.90670E-01
rms(prec ) = 0.10674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
2.2944 1.1862 0.9454 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21123.10464260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31250251
PAW double counting = 19056.22457601 -18911.95681391
entropy T*S EENTRO = 0.04219566
eigenvalues EBANDS = -2226.26812966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30511765 eV
energy without entropy = -383.34731331 energy(sigma->0) = -383.31918287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2041879E-01 (-0.1338972E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1558878 magnetization
Broyden mixing:
rms(total) = 0.74389E-01 rms(broyden)= 0.74285E-01
rms(prec ) = 0.90362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2285
2.1667 1.5928 1.1240 1.1240 0.8517 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21133.74536120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51124654
PAW double counting = 19063.62271922 -18919.31762820
entropy T*S EENTRO = 0.04649985
eigenvalues EBANDS = -2215.84736941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28469886 eV
energy without entropy = -383.33119871 energy(sigma->0) = -383.30019881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.3219783E-01 (-0.6197154E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1579773 magnetization
Broyden mixing:
rms(total) = 0.53049E-01 rms(broyden)= 0.52967E-01
rms(prec ) = 0.66856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.0534 2.0534 1.1112 1.1112 0.7285 0.6964 0.4810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21150.35577458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76170752
PAW double counting = 19036.41362260 -18892.04710487
entropy T*S EENTRO = 0.05215998
eigenvalues EBANDS = -2199.52230603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25250103 eV
energy without entropy = -383.30466101 energy(sigma->0) = -383.26988769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7026138E-02 (-0.6249824E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1540359 magnetization
Broyden mixing:
rms(total) = 0.62624E-01 rms(broyden)= 0.62459E-01
rms(prec ) = 0.73513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
2.2437 2.2437 1.0610 1.0610 0.9165 0.9165 0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21160.60182740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95578862
PAW double counting = 19040.30409495 -18895.91851257
entropy T*S EENTRO = 0.04860229
eigenvalues EBANDS = -2189.47881512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24547489 eV
energy without entropy = -383.29407719 energy(sigma->0) = -383.26167566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.6584574E-02 (-0.1644250E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1516892 magnetization
Broyden mixing:
rms(total) = 0.49380E-01 rms(broyden)= 0.49253E-01
rms(prec ) = 0.59613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
2.2875 2.2875 1.0860 1.0860 0.8967 0.8967 0.5041 0.5041 0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21169.95860013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11155924
PAW double counting = 19037.07741391 -18892.67730759
entropy T*S EENTRO = 0.05207507
eigenvalues EBANDS = -2180.28922516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23889032 eV
energy without entropy = -383.29096539 energy(sigma->0) = -383.25624868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1500285E-02 (-0.3869418E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1508515 magnetization
Broyden mixing:
rms(total) = 0.33335E-01 rms(broyden)= 0.33139E-01
rms(prec ) = 0.42115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
2.6386 2.6386 1.1894 1.1894 1.0577 1.0577 0.7302 0.4616 0.4616 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21176.03562371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19617321
PAW double counting = 19032.21745632 -18887.80773978
entropy T*S EENTRO = 0.04920332
eigenvalues EBANDS = -2174.30205373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23739004 eV
energy without entropy = -383.28659336 energy(sigma->0) = -383.25379114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2854220E-02 (-0.1083328E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1499022 magnetization
Broyden mixing:
rms(total) = 0.20212E-01 rms(broyden)= 0.20124E-01
rms(prec ) = 0.26413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
3.3554 2.5081 1.1305 1.1305 1.1284 1.1284 1.0092 0.6164 0.4717 0.4717
0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21190.50585713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37425249
PAW double counting = 19009.12162489 -18864.68814743
entropy T*S EENTRO = 0.05081491
eigenvalues EBANDS = -2160.03812632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24024426 eV
energy without entropy = -383.29105916 energy(sigma->0) = -383.25718256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5630952E-02 (-0.6590690E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1486803 magnetization
Broyden mixing:
rms(total) = 0.18624E-01 rms(broyden)= 0.18553E-01
rms(prec ) = 0.23007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
3.4679 2.4936 1.2942 1.2942 1.1208 1.1208 1.0924 0.8574 0.5458 0.4848
0.4848 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21199.10920208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46105225
PAW double counting = 18995.46345286 -18851.01990912
entropy T*S EENTRO = 0.04888488
eigenvalues EBANDS = -2151.53534834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24587521 eV
energy without entropy = -383.29476009 energy(sigma->0) = -383.26217017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1055463E-01 (-0.1835674E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1487985 magnetization
Broyden mixing:
rms(total) = 0.14264E-01 rms(broyden)= 0.14219E-01
rms(prec ) = 0.17128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
4.7576 2.4213 2.0824 1.1533 1.1533 1.1147 1.1147 0.9052 0.9052 0.5329
0.4780 0.4780 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21204.94143396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49221785
PAW double counting = 18989.67409264 -18845.23049023
entropy T*S EENTRO = 0.05019370
eigenvalues EBANDS = -2145.74620417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25642984 eV
energy without entropy = -383.30662353 energy(sigma->0) = -383.27316107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9172331E-02 (-0.2150228E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1485006 magnetization
Broyden mixing:
rms(total) = 0.50246E-02 rms(broyden)= 0.49961E-02
rms(prec ) = 0.65925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
5.3626 2.5608 2.4335 1.1319 1.1319 1.1892 1.1892 1.0366 0.8102 0.8102
0.5385 0.4792 0.4792 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21212.64393841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53809942
PAW double counting = 18980.24381793 -18835.79530684
entropy T*S EENTRO = 0.04998051
eigenvalues EBANDS = -2138.10344912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26560217 eV
energy without entropy = -383.31558267 energy(sigma->0) = -383.28226234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7526523E-02 (-0.1230875E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1483457 magnetization
Broyden mixing:
rms(total) = 0.66421E-02 rms(broyden)= 0.66287E-02
rms(prec ) = 0.76148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
5.7127 2.6565 2.4997 1.2508 1.2508 1.1039 1.1039 1.0953 0.9014 0.9014
0.4783 0.4783 0.5548 0.5548 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21214.90601096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53950548
PAW double counting = 18981.69105905 -18837.24384177
entropy T*S EENTRO = 0.05017210
eigenvalues EBANDS = -2135.84920694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27312869 eV
energy without entropy = -383.32330079 energy(sigma->0) = -383.28985272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4178627E-02 (-0.1700954E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1481818 magnetization
Broyden mixing:
rms(total) = 0.62135E-02 rms(broyden)= 0.62099E-02
rms(prec ) = 0.69987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
6.4153 3.0427 2.4372 1.5142 1.5142 1.2054 1.0518 1.0518 0.9014 0.9014
0.7936 0.7936 0.4794 0.4794 0.5445 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21215.67522870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53596333
PAW double counting = 18985.56939862 -18841.12228328
entropy T*S EENTRO = 0.05003361
eigenvalues EBANDS = -2135.08038524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27730732 eV
energy without entropy = -383.32734093 energy(sigma->0) = -383.29398519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5486472E-02 (-0.3376256E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1481483 magnetization
Broyden mixing:
rms(total) = 0.45641E-02 rms(broyden)= 0.45499E-02
rms(prec ) = 0.50447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
6.9117 3.2740 2.2326 2.2326 1.2696 1.2696 1.1386 1.1386 0.9482 0.9482
0.8481 0.7124 0.7124 0.4791 0.4791 0.5623 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21216.50268301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52619465
PAW double counting = 18990.29297244 -18845.84500816
entropy T*S EENTRO = 0.04970233
eigenvalues EBANDS = -2134.24916638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28279379 eV
energy without entropy = -383.33249612 energy(sigma->0) = -383.29936123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2143967E-02 (-0.1168003E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1482980 magnetization
Broyden mixing:
rms(total) = 0.23663E-02 rms(broyden)= 0.23605E-02
rms(prec ) = 0.26722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
7.3599 3.6336 2.3703 2.3703 1.3706 1.3706 0.9919 0.9919 1.1324 1.1324
0.8748 0.7791 0.7791 0.7896 0.4792 0.4792 0.5536 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21216.76251855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52101371
PAW double counting = 18990.68469712 -18846.23582638
entropy T*S EENTRO = 0.04975800
eigenvalues EBANDS = -2133.98725600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28493776 eV
energy without entropy = -383.33469576 energy(sigma->0) = -383.30152376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1713466E-02 (-0.8504911E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1482039 magnetization
Broyden mixing:
rms(total) = 0.10495E-02 rms(broyden)= 0.10395E-02
rms(prec ) = 0.12289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
7.5235 3.8159 2.3508 2.3508 1.4269 1.4269 1.1869 1.1869 1.0116 1.0116
0.9156 0.8776 0.8776 0.7290 0.7290 0.4792 0.4792 0.5541 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21216.93658129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51853055
PAW double counting = 18991.53441427 -18847.08569537
entropy T*S EENTRO = 0.04986746
eigenvalues EBANDS = -2133.81238119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28665122 eV
energy without entropy = -383.33651868 energy(sigma->0) = -383.30327371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5862956E-03 (-0.1486206E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1481754 magnetization
Broyden mixing:
rms(total) = 0.12623E-02 rms(broyden)= 0.12601E-02
rms(prec ) = 0.14201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
7.9351 4.4469 2.4927 2.4927 1.6612 1.6612 1.1886 1.1886 1.1994 1.0035
1.0035 0.9349 0.9349 0.8440 0.7510 0.7510 0.4792 0.4792 0.5548 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21217.00296390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51802452
PAW double counting = 18991.40390507 -18846.95528641
entropy T*S EENTRO = 0.04987998
eigenvalues EBANDS = -2133.74599111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28723752 eV
energy without entropy = -383.33711749 energy(sigma->0) = -383.30386418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8336782E-03 (-0.4157989E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1481387 magnetization
Broyden mixing:
rms(total) = 0.76654E-03 rms(broyden)= 0.76626E-03
rms(prec ) = 0.85876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
8.1468 5.0324 2.5666 2.5666 1.6813 1.6813 1.3357 1.2315 1.2315 1.0197
1.0197 0.9822 0.9822 0.9380 0.7533 0.7533 0.7530 0.4792 0.4792 0.5545
0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21217.07853009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51723564
PAW double counting = 18991.09277007 -18846.64428127
entropy T*S EENTRO = 0.04988571
eigenvalues EBANDS = -2133.67034560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28807120 eV
energy without entropy = -383.33795690 energy(sigma->0) = -383.30469977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2225875E-03 (-0.5399682E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1481213 magnetization
Broyden mixing:
rms(total) = 0.37687E-03 rms(broyden)= 0.37609E-03
rms(prec ) = 0.44077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6732
8.3626 5.2130 2.7057 2.7057 1.7457 1.7457 1.7537 1.1756 1.1756 0.9988
0.9988 1.2069 1.1366 0.9147 0.9147 0.7583 0.7583 0.7434 0.4792 0.4792
0.5546 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21217.10734199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51704477
PAW double counting = 18990.83676111 -18846.38832361
entropy T*S EENTRO = 0.04987291
eigenvalues EBANDS = -2133.64150131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28829378 eV
energy without entropy = -383.33816669 energy(sigma->0) = -383.30491809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1468529E-03 (-0.4855481E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1481410 magnetization
Broyden mixing:
rms(total) = 0.21728E-03 rms(broyden)= 0.21540E-03
rms(prec ) = 0.26019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
8.4956 5.6291 2.9972 2.4924 1.8952 1.8952 1.6445 1.2387 1.2387 1.2318
1.2318 1.0070 1.0070 0.4792 0.4792 0.9197 0.9197 0.8505 0.8505 0.7520
0.7520 0.5546 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21217.12642823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51685802
PAW double counting = 18990.49929291 -18846.05079673
entropy T*S EENTRO = 0.04984698
eigenvalues EBANDS = -2133.62240793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28844064 eV
energy without entropy = -383.33828761 energy(sigma->0) = -383.30505630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5975529E-04 (-0.2254310E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1481367 magnetization
Broyden mixing:
rms(total) = 0.20453E-03 rms(broyden)= 0.20387E-03
rms(prec ) = 0.22975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
8.5562 5.8260 3.4628 2.5801 2.3025 1.9110 1.9110 1.2772 1.2580 1.2580
1.1462 1.1462 0.9995 0.9995 0.9417 0.9417 0.4792 0.4792 0.8032 0.8032
0.7618 0.7618 0.5546 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21217.13815486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51699054
PAW double counting = 18990.56370559 -18846.11525367
entropy T*S EENTRO = 0.04985021
eigenvalues EBANDS = -2133.61083254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28850039 eV
energy without entropy = -383.33835060 energy(sigma->0) = -383.30511713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4861023E-04 (-0.1850466E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1481310 magnetization
Broyden mixing:
rms(total) = 0.19011E-03 rms(broyden)= 0.18989E-03
rms(prec ) = 0.20931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7524
8.6894 6.3056 3.9116 2.4773 2.4773 1.9806 1.9806 1.2592 1.2592 1.1903
1.1903 1.0059 1.0059 1.1694 0.2827 0.4792 0.4792 0.9915 0.9915 0.9107
0.9107 0.5546 0.7558 0.7558 0.7952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21217.15144914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51712497
PAW double counting = 18990.50646701 -18846.05802699
entropy T*S EENTRO = 0.04985772
eigenvalues EBANDS = -2133.59771691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28854900 eV
energy without entropy = -383.33840672 energy(sigma->0) = -383.30516824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1426128E-04 (-0.8631090E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1481268 magnetization
Broyden mixing:
rms(total) = 0.10553E-03 rms(broyden)= 0.10544E-03
rms(prec ) = 0.11617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7676
8.7212 6.5273 4.1383 2.5803 2.5803 1.9803 1.9803 1.3996 1.3996 1.3243
1.3243 0.9996 0.9996 1.1174 1.1174 0.2827 0.4792 0.4792 0.9523 0.9523
0.5546 0.9407 0.7640 0.7640 0.7992 0.7992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21217.15422062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51708283
PAW double counting = 18990.53032756 -18846.08187735
entropy T*S EENTRO = 0.04985590
eigenvalues EBANDS = -2133.59492593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28856326 eV
energy without entropy = -383.33841917 energy(sigma->0) = -383.30518190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9947888E-05 (-0.4490684E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1481268 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14860.20348875
-Hartree energ DENC = -21217.15633741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51703739
PAW double counting = 18990.53577741 -18846.08730441
entropy T*S EENTRO = 0.04985708
eigenvalues EBANDS = -2133.59279761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28857321 eV
energy without entropy = -383.33843029 energy(sigma->0) = -383.30519224
--------------------------------------------------------------------------------------------------------
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 -57.5738 2 -57.4128 3 -57.9608 4 -57.6443 5 -57.5483
6 -58.0289 7 -93.0562 8 -93.5126 9 -93.0348 10 -92.7465
11 -92.7505 12 -93.1785 13 -93.5852 14 -93.1336 15 -92.8182
16 -92.7861 17 -79.3543 18 -79.6942 19 -80.4249 20 -80.2384
21 -79.5368 22 -79.8151 23 -80.5061 24 -80.3138 25 -71.9675
26 -72.1881 27 -72.2552 28 -71.9293 29 -72.1580 30 -72.2964
31 -41.6915 32 -41.5983 33 -43.4005 34 -41.2088 35 -41.1641
36 -41.2707 37 -41.7601 38 -41.7932 39 -41.7266 40 -44.7492
41 -44.6851 42 -39.7324 43 -39.7244 44 -39.6792 45 -39.7805
46 -39.6881 47 -39.7665 48 -42.9022 49 -42.9217 50 -42.8562
51 -42.9855 52 -41.7742 53 -41.6950 54 -43.5302 55 -41.5500
56 -41.5019 57 -41.5117 58 -41.8257 59 -41.8499 60 -41.7967
61 -44.8235 62 -44.7609 63 -39.9282 64 -39.8138 65 -39.8352
66 -39.8004 67 -39.7583 68 -39.8012 69 -42.8721 70 -42.8710
71 -43.0298 72 -43.0498
E-fermi : -5.1722 XC(G=0): -1.0248 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0723 2.00000
2 -25.0023 2.00000
3 -24.5313 2.00000
4 -24.4450 2.00000
5 -24.1605 2.00000
6 -24.0467 2.00000
7 -23.6488 2.00000
8 -23.5147 2.00000
9 -20.5768 2.00000
10 -20.5113 2.00000
11 -20.3400 2.00000
12 -20.2923 2.00000
13 -19.5629 2.00000
14 -19.5518 2.00000
15 -17.3206 2.00000
16 -17.2204 2.00000
17 -16.8801 2.00000
18 -16.6913 2.00000
19 -16.4719 2.00000
20 -16.2657 2.00000
21 -13.7280 2.00000
22 -13.5881 2.00000
23 -13.3833 2.00000
24 -13.2230 2.00000
25 -12.8300 2.00000
26 -12.7558 2.00000
27 -12.5779 2.00000
28 -12.5081 2.00000
29 -12.2703 2.00000
30 -12.1350 2.00000
31 -11.7002 2.00000
32 -11.6233 2.00000
33 -11.4405 2.00000
34 -11.3248 2.00000
35 -11.2698 2.00000
36 -11.2475 2.00000
37 -10.5708 2.00000
38 -10.5232 2.00000
39 -10.2571 2.00000
40 -10.1705 2.00000
41 -10.0431 2.00000
42 -9.9168 2.00000
43 -9.8668 2.00000
44 -9.7786 2.00000
45 -9.6754 2.00000
46 -9.6600 2.00000
47 -9.6008 2.00000
48 -9.5442 2.00000
49 -9.4409 2.00000
50 -9.4048 2.00000
51 -9.3262 2.00000
52 -9.2260 2.00000
53 -9.1629 2.00000
54 -9.0941 2.00000
55 -9.0696 2.00000
56 -8.9293 2.00000
57 -8.8256 2.00000
58 -8.7044 2.00000
59 -8.6341 2.00000
60 -8.6323 2.00000
61 -8.4820 2.00000
62 -8.4493 2.00000
63 -8.2145 2.00000
64 -8.1639 2.00000
65 -8.1194 2.00000
66 -8.0588 2.00000
67 -7.9216 2.00000
68 -7.9147 2.00000
69 -7.8601 2.00000
70 -7.7808 2.00000
71 -7.5499 2.00000
72 -7.4531 2.00000
73 -7.4430 2.00000
74 -7.3415 2.00000
75 -7.2003 2.00000
76 -7.1186 2.00000
77 -7.0433 2.00000
78 -7.0217 2.00000
79 -6.8810 2.00000
80 -6.8382 2.00000
81 -6.7930 2.00000
82 -6.7184 2.00000
83 -6.7162 2.00000
84 -6.5499 2.00000
85 -6.1212 2.00000
86 -6.0544 2.00000
87 -5.9373 2.00000
88 -5.8822 2.00001
89 -5.3833 2.05991
90 -5.3624 2.03855
91 -5.3437 2.00669
92 -5.3054 1.89484
93 -0.8338 -0.00000
94 -0.7567 -0.00000
95 -0.3825 -0.00000
96 -0.2895 -0.00000
97 -0.1876 -0.00000
98 -0.1063 -0.00000
99 -0.0396 -0.00000
100 0.0082 -0.00000
101 0.1576 0.00000
102 0.2614 0.00000
103 0.2860 0.00000
104 0.3501 0.00000
105 0.3903 0.00000
106 0.4132 0.00000
107 0.5265 0.00000
108 0.5520 0.00000
109 0.5791 0.00000
110 0.6224 0.00000
111 0.6688 0.00000
112 0.6779 0.00000
113 0.6886 0.00000
114 0.7126 0.00000
115 0.7545 0.00000
116 0.7925 0.00000
117 0.8120 0.00000
118 0.8270 0.00000
119 0.8508 0.00000
120 0.8653 0.00000
121 0.9154 0.00000
122 0.9251 0.00000
123 0.9518 0.00000
124 1.0604 0.00000
125 1.0828 0.00000
126 1.0855 0.00000
127 1.0998 0.00000
128 1.1295 0.00000
129 1.1570 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.101 0.204 -0.039 0.015 0.032 -0.006
-3.067 1.326 -0.076 -0.161 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.204 -0.161 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4942.18192 4296.58986 5621.41895 687.18548 -460.72813 1301.94594
Hartree 6898.87688 6434.25932 7884.02172 586.88227 -389.96091 1253.96386
E(xc) -724.03041 -724.41999 -724.19420 0.28100 -0.30062 0.03537
Local -13831.29443-12720.40793-15474.12835 -1266.48892 829.04615 -2558.11852
n-local -64.91430 -62.71400 -64.71486 -0.43480 -0.19898 -2.39670
augment 10.88000 10.18239 10.07591 -0.33658 1.44333 0.01106
Kinetic 2747.02265 2743.17331 2724.50076 -6.47017 21.09578 5.02412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5149519 -10.5742941 -10.2573288 0.6182806 0.3966191 0.4651240
in kB -1.5158292 -1.8824327 -1.8260066 0.1100661 0.0706060 0.0828012
external PRESSURE = -1.7414228 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.309E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.114E+01 0.135E+01 0.329E+01 0.331E-04 -.507E-04 0.549E-04
0.599E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.308E+00 -.304E+01 -.261E+00 0.548E-04 0.143E-04 0.397E-04
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.246E+02 -.164E+01 -.259E+01 -.252E+00 0.516E-04 0.235E-04 0.240E-04
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0.579E+02 -.698E+02 -.103E+03 -.550E+02 0.693E+02 0.102E+03 -.299E+01 0.849E+00 0.107E+01 0.873E-04 0.308E-04 0.118E-03
0.511E+02 -.153E+03 -.631E+02 -.489E+02 0.151E+03 0.619E+02 -.222E+01 0.164E+01 0.125E+01 0.511E-05 -.957E-04 0.762E-04
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0.485E+02 0.104E+03 0.895E+02 -.503E+02 -.105E+03 -.913E+02 0.173E+01 0.807E+00 0.187E+01 0.325E-05 0.395E-04 0.790E-04
0.687E+02 0.115E+03 -.105E+03 -.701E+02 -.115E+03 0.107E+03 0.163E+01 0.186E+00 -.132E+01 0.123E-04 -.200E-04 -.862E-04
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0.818E+02 -.559E+02 -.103E+03 -.887E+02 0.531E+02 0.121E+03 0.691E+01 0.280E+01 -.176E+02 0.119E-03 -.133E-03 0.198E-03
0.677E+02 -.111E+03 0.243E+03 -.339E+02 0.103E+03 -.241E+03 -.338E+02 0.864E+01 -.173E+01 0.370E-04 -.149E-03 0.176E-04
0.237E+03 -.228E+03 -.519E+02 -.221E+03 0.261E+03 0.433E+02 -.159E+02 -.331E+02 0.858E+01 0.277E-04 -.160E-03 0.141E-03
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0.507E+01 0.516E+02 -.870E+01 -.547E+01 -.532E+02 0.952E+01 0.128E+00 0.152E+01 -.721E+00 -.355E-03 -.878E-04 0.277E-03
0.102E+03 0.417E+02 -.205E+03 -.101E+03 -.569E+02 0.208E+03 -.106E+01 0.153E+02 -.322E+01 -.589E-04 -.960E-04 0.501E-04
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0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.462E-05 -.172E-05 0.202E-04
0.976E+01 -.738E+02 -.428E+02 -.863E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.493E-05 -.188E-04 0.205E-04
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0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.173E-04 0.259E-05 0.126E-04
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0.500E+02 0.583E+02 0.412E+02 -.538E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.117E-04 -.338E-05 0.106E-05
0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.196E-05 0.379E-05 -.734E-05
0.571E+02 0.406E+02 -.475E+02 -.593E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.271E-05 0.665E-05 0.249E-04
0.343E+01 0.677E+02 0.277E+02 -.183E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.153E-04 0.138E-05 -.214E-05
0.648E+02 -.601E+02 0.934E+02 -.694E+02 0.641E+02 -.990E+02 0.458E+01 -.400E+01 0.566E+01 0.166E-05 -.148E-04 -.162E-04
0.114E+03 0.162E+00 -.450E+02 -.121E+03 -.203E+01 0.484E+02 0.737E+01 0.185E+01 -.337E+01 -.429E-04 -.294E-04 0.478E-04
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0.977E+01 -.630E+02 -.274E+02 -.983E+01 0.655E+02 0.293E+02 0.665E-01 -.245E+01 -.189E+01 -.185E-04 -.461E-04 0.310E-04
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0.273E+02 0.602E+02 -.182E+01 -.292E+02 -.623E+02 0.584E+00 0.193E+01 0.205E+01 0.125E+01 0.579E-05 0.479E-04 0.363E-04
-.148E+02 0.445E+02 -.327E+02 0.172E+02 -.459E+02 0.339E+02 -.246E+01 0.146E+01 -.122E+01 -.640E-04 0.391E-04 0.105E-05
0.871E+02 -.192E+02 -.265E+02 -.939E+02 0.214E+02 0.254E+02 0.676E+01 -.225E+01 0.112E+01 0.121E-03 -.412E-04 0.230E-04
-.177E+02 -.433E+02 -.794E+02 0.211E+02 0.475E+02 0.842E+02 -.339E+01 -.422E+01 -.474E+01 -.712E-04 -.741E-04 -.865E-04
-.379E+02 -.381E+02 0.697E+02 0.426E+02 0.401E+02 -.742E+02 -.499E+01 -.213E+01 0.452E+01 0.507E-04 0.206E-04 -.600E-04
0.719E+01 -.550E+02 -.587E+02 -.630E+01 0.582E+02 0.648E+02 -.123E+01 -.323E+01 -.627E+01 -.116E-04 0.249E-04 0.777E-04
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-.379E+02 -.631E+02 0.751E+02 0.408E+02 0.698E+02 -.779E+02 -.298E+01 -.679E+01 0.285E+01 0.876E-05 -.168E-04 -.159E-04
0.124E+02 -.537E+01 -.844E+02 -.125E+02 0.430E+01 0.904E+02 0.187E+00 0.107E+01 -.548E+01 0.276E-05 0.453E-05 0.401E-04
0.325E+02 0.249E+02 0.833E+00 -.356E+02 -.290E+02 -.325E+01 0.321E+01 0.386E+01 0.243E+01 0.325E-04 -.110E-04 0.380E-04
0.378E+02 -.687E+02 -.112E+02 -.398E+02 0.732E+02 0.104E+02 0.216E+01 -.463E+01 0.861E+00 0.118E-04 0.222E-04 0.305E-04
0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.875E+02 -.162E+02 0.171E+00 -.494E+01 0.214E+01 -.176E-05 -.213E-04 0.134E-04
0.355E+01 -.361E+02 -.736E+02 -.332E+01 0.366E+02 0.789E+02 -.228E+00 -.555E+00 -.532E+01 -.122E-05 -.166E-04 0.450E-04
0.613E+02 -.161E+02 -.368E+00 -.660E+02 0.138E+02 -.731E+00 0.473E+01 0.232E+01 0.110E+01 -.564E-05 -.198E-04 0.147E-04
-.362E+02 -.894E+02 0.869E+02 0.382E+02 0.957E+02 -.919E+02 -.204E+01 -.627E+01 0.503E+01 0.159E-06 -.266E-04 -.243E-04
-.381E+02 -.906E+02 -.711E+02 0.385E+02 0.967E+02 0.768E+02 -.356E+00 -.606E+01 -.569E+01 -.119E-04 0.463E-05 0.474E-04
-.481E+02 0.153E+02 0.517E+02 0.488E+02 -.155E+02 -.547E+02 -.735E+00 0.152E+00 0.298E+01 0.149E-04 0.291E-07 0.556E-05
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.266E+02 0.209E+02 -.243E+01 0.832E+00 -.170E+01 0.306E-06 -.872E-05 -.976E-05
0.361E+02 0.459E+02 0.626E+00 -.388E+02 -.472E+02 0.362E+00 0.264E+01 0.132E+01 -.982E+00 -.101E-04 -.255E-05 0.831E-05
0.552E+01 0.260E+01 0.537E+02 -.605E+01 -.846E+00 -.561E+02 0.546E+00 -.178E+01 0.247E+01 0.386E-05 0.109E-05 0.501E-05
0.338E+02 -.131E+01 -.304E+02 -.362E+02 0.339E+01 0.306E+02 0.233E+01 -.204E+01 -.230E+00 0.200E-05 -.719E-05 0.361E-05
0.169E+02 0.586E+02 -.258E+02 -.180E+02 -.615E+02 0.262E+02 0.108E+01 0.287E+01 -.426E+00 0.433E-05 0.347E-05 -.239E-04
-.297E+02 -.573E+02 -.560E+02 0.310E+02 0.640E+02 0.577E+02 -.130E+01 -.681E+01 -.168E+01 0.655E-05 0.301E-04 -.572E-05
-.766E+02 0.575E+02 -.453E+02 0.822E+02 -.616E+02 0.468E+02 -.561E+01 0.411E+01 -.148E+01 0.269E-04 -.115E-04 -.216E-04
-.713E+02 0.121E+02 0.652E+02 0.765E+02 -.105E+02 -.700E+02 -.517E+01 -.154E+01 0.479E+01 0.122E-04 0.241E-04 0.125E-04
-.359E+02 0.839E+02 -.329E+02 0.379E+02 -.894E+02 0.373E+02 -.196E+01 0.541E+01 -.434E+01 0.898E-06 0.213E-04 0.190E-04
-----------------------------------------------------------------------------------------------
0.382E+02 -.595E+02 -.319E+02 -.192E-12 -.355E-12 0.163E-12 -.382E+02 0.595E+02 0.319E+02 0.251E-04 -.197E-02 0.181E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46486 10.53622 4.90048 0.012805 -0.008483 -0.012620
8.02449 7.93306 4.16814 0.009066 -0.012035 0.007528
4.11774 9.11134 3.41944 0.007221 -0.009534 -0.002625
19.34230 12.78009 7.28819 0.093231 0.079864 0.038876
16.47964 11.63168 7.33643 -0.117387 0.389293 -0.200509
17.84260 15.52301 7.28725 -0.006906 -0.026798 0.005299
8.08326 9.79644 4.27393 0.010295 0.010014 -0.002742
5.06421 10.70518 3.68515 0.006495 -0.004743 0.011309
10.82858 10.77997 5.41503 -0.029552 0.030788 -0.031640
13.48138 9.48421 5.41248 0.175740 -0.194138 0.055105
11.25569 8.44067 7.28454 0.055043 -0.087610 -0.064975
18.16432 11.50558 6.57866 0.210594 0.059278 -0.177633
19.27108 14.51323 6.61689 -0.061530 -0.024630 -0.036348
19.06315 8.44910 6.51537 0.090790 0.114855 0.081061
17.12270 6.41686 5.45996 -0.075677 0.207017 0.064011
16.95655 7.34131 8.37437 0.237697 0.018576 0.396896
8.46087 10.45805 2.80645 0.001029 -0.016427 -0.004842
9.28368 10.20327 5.33730 -0.026164 -0.006915 -0.007582
5.79979 11.22349 2.27222 0.004789 0.004571 0.000863
4.00411 11.92677 4.08987 -0.002400 0.005285 0.002821
18.08184 11.66909 4.92597 -0.018645 0.074582 0.161660
18.74743 10.01069 6.93501 0.062056 -0.143610 -0.018722
19.14216 14.29711 4.95863 0.022496 0.009711 0.013736
20.69627 15.34060 6.85218 0.046961 0.016665 -0.006661
11.86986 9.52191 6.03924 -0.266357 -0.046129 0.092864
10.38391 9.19373 8.56191 -0.033300 0.019413 0.037895
14.10791 11.08416 5.48165 0.165100 0.436606 -0.134266
17.70735 7.40986 6.79439 -0.070266 -0.138359 -0.272220
18.02294 7.71650 9.68820 -0.049123 -0.017582 -0.110042
18.16855 5.16917 4.90045 0.030707 -0.051279 -0.036965
6.11715 9.96382 5.77747 -0.005427 -0.001765 0.004620
6.70069 11.55244 5.26315 0.000111 0.008333 -0.003138
7.69534 10.86050 2.34512 -0.002899 0.001521 -0.004074
7.86981 7.47305 5.15554 -0.002170 -0.004828 0.005880
8.97604 7.55190 3.76685 -0.002939 0.000775 0.002186
7.22125 7.59063 3.49806 -0.003640 0.003606 -0.002140
3.32251 9.23544 2.66866 -0.005581 0.000908 -0.003897
3.65208 8.75653 4.35252 -0.001509 0.004438 -0.003503
4.79055 8.31544 3.06531 -0.008852 -0.000845 0.000099
5.24463 11.68424 1.62370 -0.007136 0.006153 -0.006008
3.15245 11.68123 4.48094 -0.009415 -0.011289 0.006972
11.31821 11.17991 4.06711 0.000692 0.001133 -0.007147
10.79320 11.95656 6.32964 0.006188 0.010177 0.018366
14.22382 8.44796 6.21358 -0.050095 0.093131 -0.077814
13.56713 9.14196 3.97343 -0.040241 -0.125429 -0.195881
10.31392 7.45506 6.67664 0.010274 0.019602 0.010010
12.44225 7.75307 7.86934 -0.014901 0.015462 -0.005634
9.43641 9.52376 8.39763 -0.034149 0.006744 -0.007511
10.86354 9.80152 9.22087 0.014067 0.023332 0.029678
14.84159 11.38324 4.83186 -0.215360 -0.160194 -0.012951
14.29013 11.53181 6.38026 -0.341825 -0.056425 -0.148280
19.21639 12.81105 8.38493 0.005735 -0.003995 -0.024757
20.36334 12.40579 7.10272 0.064223 0.013694 -0.001792
18.45692 12.51711 4.59868 -0.051407 -0.086707 0.043127
16.45662 11.43153 8.40344 0.127485 0.009122 0.474995
15.84674 10.88125 6.85878 0.078543 -0.207447 0.017766
16.01780 12.62355 7.14806 0.161827 -0.202958 0.098620
17.81941 16.53112 6.84648 0.001315 0.012826 -0.005194
17.90392 15.63292 8.38178 0.001008 0.003444 -0.009844
16.88000 15.03963 7.05966 0.011973 0.009140 0.003220
19.38170 15.04627 4.38996 -0.001512 -0.010836 0.002935
20.70871 16.04137 7.52072 -0.001048 0.018881 0.015408
19.41155 8.35077 5.06514 -0.012798 -0.003776 -0.006075
20.24102 8.04483 7.33914 -0.015797 0.011187 -0.021362
15.86603 5.78433 5.95414 0.014301 -0.004074 0.006157
16.87344 7.28127 4.26760 0.017275 -0.033162 0.048714
15.85018 8.32944 8.48313 -0.069467 0.042758 0.002568
16.44932 5.95207 8.56358 -0.019999 -0.008225 -0.020691
18.21885 8.69052 9.91623 -0.020990 -0.104500 -0.029329
18.83507 7.13275 9.88882 -0.100590 0.072517 -0.037657
18.90676 5.39093 4.23814 0.025185 0.008361 -0.033560
18.45466 4.41516 5.51851 0.014734 -0.059036 0.027386
-----------------------------------------------------------------------------------
total drift: 0.003110 -0.043554 -0.006018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2885732120 eV
energy without entropy= -383.3384302930 energy(sigma->0) = -383.30519224
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
5 0.676 1.520 0.018 2.213
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.949
9 0.678 0.962 0.266 1.906
10 0.680 0.995 0.245 1.920
11 0.679 0.982 0.236 1.897
12 0.667 0.966 0.339 1.971
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.274 1.913
15 0.679 0.980 0.235 1.894
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.944 0.010 4.198
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.199 0.006 3.180
26 0.963 2.238 0.014 3.215
27 0.968 2.232 0.014 3.214
28 0.975 2.198 0.006 3.178
29 0.961 2.232 0.014 3.207
30 0.964 2.237 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.159 0.004 0.000 0.163
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.154
55 0.164 0.002 0.000 0.167
56 0.163 0.002 0.000 0.165
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
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 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.81 3.04 91.96
total amount of memory used by VASP MPI-rank0 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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): 715.752
User time (sec): 646.803
System time (sec): 68.949
Elapsed time (sec): 718.227
Maximum memory used (kb): 1305396.
Average memory used (kb): N/A
Minor page faults: 392920
Major page faults: 0
Voluntary context switches: 13001