iterations/neb0_image06_iter14_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 01:10:21
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 0.216 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 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 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 1.88
5 0.549 0.582 0.489- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 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 0.450 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.606 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.76
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 0.584 0.329- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 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 1.67
25 0.396 0.476 0.403- 10 1.74 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 1.73
28 0.590 0.370 0.453- 14 1.73 15 1.76 16 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72
30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.73
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 1.50
45 0.452 0.457 0.265- 10 1.49
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 0.561- 5 1.10
56 0.528 0.544 0.457- 5 1.10
57 0.534 0.631 0.477- 5 1.10
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 1.50
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 0.417 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 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)
0.215505070 0.526801820 0.326691170
0.267487630 0.396640840 0.277884410
0.137263860 0.455562000 0.227961290
0.644798210 0.639070240 0.485919320
0.549190130 0.581794780 0.488842950
0.594748440 0.776130350 0.485818490
0.269447770 0.489826510 0.284922900
0.168811720 0.535259590 0.245696900
0.360925920 0.539027220 0.360962420
0.449520290 0.474128360 0.360940940
0.375217990 0.421948790 0.485563680
0.605571150 0.575314890 0.438388160
0.642338400 0.725650780 0.441088410
0.635490340 0.422528030 0.434440740
0.570696780 0.321034850 0.364058840
0.565378410 0.367079660 0.558799880
0.282033330 0.522898100 0.187091950
0.309437490 0.510153610 0.355819130
0.193327650 0.561174310 0.151480050
0.133467620 0.596351390 0.272659970
0.602726920 0.583509940 0.328561750
0.624939890 0.500440440 0.462309190
0.638077510 0.714865530 0.330592950
0.689903220 0.767041290 0.456799540
0.395532530 0.476056000 0.402696260
0.346118540 0.459701830 0.570831050
0.470416660 0.554490430 0.365460000
0.590200570 0.370382660 0.452640030
0.600740990 0.385818310 0.645797110
0.605631480 0.258423510 0.326668360
0.203902490 0.498190080 0.385174930
0.223354800 0.577627640 0.350876960
0.256510370 0.543024420 0.156343290
0.262326420 0.373649640 0.343715450
0.299201760 0.377598440 0.251122430
0.240707510 0.379534190 0.233199930
0.110749310 0.461769980 0.177910060
0.121736980 0.437829440 0.290163730
0.159681460 0.415769880 0.204354350
0.174819680 0.584216060 0.108240720
0.105078830 0.584054340 0.298734960
0.377277400 0.558995030 0.271121710
0.359777720 0.597841130 0.422003010
0.474103530 0.422452220 0.414168930
0.452209160 0.456991360 0.264675270
0.343800950 0.372764000 0.445122080
0.414735500 0.387665560 0.524624830
0.314524720 0.476195160 0.559835510
0.362129950 0.490098070 0.614767460
0.494649750 0.569050580 0.322022200
0.476247670 0.576560440 0.425413660
0.640548690 0.640549470 0.558975540
0.678816770 0.620299400 0.473513920
0.615202820 0.625790740 0.306619350
0.548615490 0.571592980 0.560608040
0.528122830 0.543916620 0.457148710
0.533979940 0.631074500 0.476614410
0.593981460 0.826562210 0.456428200
0.596798070 0.781647920 0.558771520
0.562671190 0.751985830 0.470644780
0.646054660 0.752305360 0.292666810
0.690288370 0.802084650 0.501398630
0.647043630 0.417534180 0.337673510
0.674692500 0.402243760 0.489248670
0.528872670 0.289205170 0.396942410
0.562456310 0.364034230 0.284546350
0.528302350 0.416502280 0.565511740
0.548297690 0.297605950 0.570860940
0.607279660 0.434423610 0.661028000
0.627764120 0.356707050 0.659191120
0.630246830 0.269551430 0.282495920
0.615169290 0.220701910 0.367940230
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)
0.21550507 0.52680182 0.32669117
0.26748763 0.39664084 0.27788441
0.13726386 0.45556200 0.22796129
0.64479821 0.63907024 0.48591932
0.54919013 0.58179478 0.48884295
0.59474844 0.77613035 0.48581849
0.26944777 0.48982651 0.28492290
0.16881172 0.53525959 0.24569690
0.36092592 0.53902722 0.36096242
0.44952029 0.47412836 0.36094094
0.37521799 0.42194879 0.48556368
0.60557115 0.57531489 0.43838816
0.64233840 0.72565078 0.44108841
0.63549034 0.42252803 0.43444074
0.57069678 0.32103485 0.36405884
0.56537841 0.36707966 0.55879988
0.28203333 0.52289810 0.18709195
0.30943749 0.51015361 0.35581913
0.19332765 0.56117431 0.15148005
0.13346762 0.59635139 0.27265997
0.60272692 0.58350994 0.32856175
0.62493989 0.50044044 0.46230919
0.63807751 0.71486553 0.33059295
0.68990322 0.76704129 0.45679954
0.39553253 0.47605600 0.40269626
0.34611854 0.45970183 0.57083105
0.47041666 0.55449043 0.36546000
0.59020057 0.37038266 0.45264003
0.60074099 0.38581831 0.64579711
0.60563148 0.25842351 0.32666836
0.20390249 0.49819008 0.38517493
0.22335480 0.57762764 0.35087696
0.25651037 0.54302442 0.15634329
0.26232642 0.37364964 0.34371545
0.29920176 0.37759844 0.25112243
0.24070751 0.37953419 0.23319993
0.11074931 0.46176998 0.17791006
0.12173698 0.43782944 0.29016373
0.15968146 0.41576988 0.20435435
0.17481968 0.58421606 0.10824072
0.10507883 0.58405434 0.29873496
0.37727740 0.55899503 0.27112171
0.35977772 0.59784113 0.42200301
0.47410353 0.42245222 0.41416893
0.45220916 0.45699136 0.26467527
0.34380095 0.37276400 0.44512208
0.41473550 0.38766556 0.52462483
0.31452472 0.47619516 0.55983551
0.36212995 0.49009807 0.61476746
0.49464975 0.56905058 0.32202220
0.47624767 0.57656044 0.42541366
0.64054869 0.64054947 0.55897554
0.67881677 0.62029940 0.47351392
0.61520282 0.62579074 0.30661935
0.54861549 0.57159298 0.56060804
0.52812283 0.54391662 0.45714871
0.53397994 0.63107450 0.47661441
0.59398146 0.82656221 0.45642820
0.59679807 0.78164792 0.55877152
0.56267119 0.75198583 0.47064478
0.64605466 0.75230536 0.29266681
0.69028837 0.80208465 0.50139863
0.64704363 0.41753418 0.33767351
0.67469250 0.40224376 0.48924867
0.52887267 0.28920517 0.39694241
0.56245631 0.36403423 0.28454635
0.52830235 0.41650228 0.56551174
0.54829769 0.29760595 0.57086094
0.60727966 0.43442361 0.66102800
0.62776412 0.35670705 0.65919112
0.63024683 0.26955143 0.28249592
0.61516929 0.22070191 0.36794023
position of ions in cartesian coordinates (Angst):
6.46515210 10.53603640 4.90036755
8.02462890 7.93281680 4.16826615
4.11791580 9.11124000 3.41941935
19.34394630 12.78140480 7.28878980
16.47570390 11.63589560 7.33264425
17.84245320 15.52260700 7.28727735
8.08343310 9.79653020 4.27384350
5.06435160 10.70519180 3.68545350
10.82777760 10.78054440 5.41443630
13.48560870 9.48256720 5.41411410
11.25653970 8.43897580 7.28345520
18.16713450 11.50629780 6.57582240
19.27015200 14.51301560 6.61632615
19.06471020 8.45056060 6.51661110
17.12090340 6.42069700 5.46088260
16.96135230 7.34159320 8.38199820
8.46099990 10.45796200 2.80637925
9.28312470 10.20307220 5.33728695
5.79982950 11.22348620 2.27220075
4.00402860 11.92702780 4.08989955
18.08180760 11.67019880 4.92842625
18.74819670 10.00880880 6.93463785
19.14232530 14.29731060 4.95889425
20.69709660 15.34082580 6.85199310
11.86597590 9.52112000 6.04044390
10.38355620 9.19403660 8.56246575
14.11249980 11.08980860 5.48190000
17.70601710 7.40765320 6.78960045
18.02222970 7.71636620 9.68695665
18.16894440 5.16847020 4.90002540
6.11707470 9.96380160 5.77762395
6.70064400 11.55255280 5.26315440
7.69531110 10.86048840 2.34514935
7.86979260 7.47299280 5.15573175
8.97605280 7.55196880 3.76683645
7.22122530 7.59068380 3.49799895
3.32247930 9.23539960 2.66865090
3.65210940 8.75658880 4.35245595
4.79044380 8.31539760 3.06531525
5.24459040 11.68432120 1.62361080
3.15236490 11.68108680 4.48102440
11.31832200 11.17990060 4.06682565
10.79333160 11.95682260 6.33004515
14.22310590 8.44904440 6.21253395
13.56627480 9.13982720 3.97012905
10.31402850 7.45528000 6.67683120
12.44206500 7.75331120 7.86937245
9.43574160 9.52390320 8.39753265
10.86389850 9.80196140 9.22151190
14.83949250 11.38101160 4.83033300
14.28743010 11.53120880 6.38120490
19.21646070 12.81098940 8.38463310
20.36450310 12.40598800 7.10270880
18.45608460 12.51581480 4.59929025
16.45846470 11.43185960 8.40912060
15.84368490 10.87833240 6.85723065
16.01939820 12.62149000 7.14921615
17.81944380 16.53124420 6.84642300
17.90394210 15.63295840 8.38157280
16.88013570 15.03971660 7.05967170
19.38163980 15.04610720 4.39000215
20.70865110 16.04169300 7.52097945
19.41130890 8.35068360 5.06510265
20.24077500 8.04487520 7.33873005
15.86618010 5.78410340 5.95413615
16.87368930 7.28068460 4.26819525
15.84907050 8.33004560 8.48267610
16.44893070 5.95211900 8.56291410
18.21838980 8.68847220 9.91542000
18.83292360 7.13414100 9.88786680
18.90740490 5.39102860 4.23743880
18.45507870 4.41403820 5.51910345
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2391
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) : 0.1451377E+04 (-0.4422595E+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 = 14858.18886763
-Hartree energ DENC = -20373.86298371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27893860
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00530819
eigenvalues EBANDS = -1103.07270147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.37676503 eV
energy without entropy = 1451.38207322 energy(sigma->0) = 1451.37853443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223560E+04 (-0.1147494E+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 = 14858.18886763
-Hartree energ DENC = -20373.86298371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27893860
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05458187
eigenvalues EBANDS = -2326.69253588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.81682069 eV
energy without entropy = 227.76223881 energy(sigma->0) = 227.79862673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5931728E+03 (-0.5898628E+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 = 14858.18886763
-Hartree energ DENC = -20373.86298371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27893860
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03250838
eigenvalues EBANDS = -2919.84326112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.35597803 eV
energy without entropy = -365.38848642 energy(sigma->0) = -365.36681416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6783382E+02 (-0.6757941E+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 = 14858.18886763
-Hartree energ DENC = -20373.86298371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27893860
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03928809
eigenvalues EBANDS = -2987.68385637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.18979358 eV
energy without entropy = -433.22908167 energy(sigma->0) = -433.20288961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1482928E+01 (-0.1480515E+01)
number of electron 184.0000048 magnetization
augmentation part 8.2884017 magnetization
Broyden mixing:
rms(total) = 0.42659E+01 rms(broyden)= 0.42634E+01
rms(prec ) = 0.44256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -20373.86298371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27893860
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03967799
eigenvalues EBANDS = -2989.16717398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.67272130 eV
energy without entropy = -434.71239929 energy(sigma->0) = -434.68594729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583966E+02 (-0.1483719E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3915612 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -20802.21721429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.52935504
PAW double counting = 10133.65502362 -9988.16991310
entropy T*S EENTRO = 0.05081402
eigenvalues EBANDS = -2535.11169754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.83305902 eV
energy without entropy = -388.88387304 energy(sigma->0) = -388.84999702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3439455E+01 (-0.1334693E+01)
number of electron 184.0000032 magnetization
augmentation part 6.1012404 magnetization
Broyden mixing:
rms(total) = 0.10423E+01 rms(broyden)= 0.10420E+01
rms(prec ) = 0.10676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
1.2868 1.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -20945.14212828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.69215752
PAW double counting = 15042.35478069 -14897.59250852
entropy T*S EENTRO = 0.03668282
eigenvalues EBANDS = -2396.17316179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39360434 eV
energy without entropy = -385.43028716 energy(sigma->0) = -385.40583195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1443142E+01 (-0.2567602E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1975525 magnetization
Broyden mixing:
rms(total) = 0.43835E+00 rms(broyden)= 0.43827E+00
rms(prec ) = 0.45770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
2.2437 1.0698 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21019.02068334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.66350058
PAW double counting = 17274.65989705 -17130.11222047
entropy T*S EENTRO = 0.04036512
eigenvalues EBANDS = -2324.61189487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.95046270 eV
energy without entropy = -383.99082783 energy(sigma->0) = -383.96391774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5304429E+00 (-0.1689513E+00)
number of electron 184.0000033 magnetization
augmentation part 6.1704481 magnetization
Broyden mixing:
rms(total) = 0.13449E+00 rms(broyden)= 0.13434E+00
rms(prec ) = 0.15294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
2.2862 1.1061 0.9313 0.9313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21100.04742918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.74146963
PAW double counting = 18938.00268413 -18793.75903189
entropy T*S EENTRO = 0.02052302
eigenvalues EBANDS = -2246.80880873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42001979 eV
energy without entropy = -383.44054281 energy(sigma->0) = -383.42686080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9384735E-01 (-0.1721878E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1605675 magnetization
Broyden mixing:
rms(total) = 0.11720E+00 rms(broyden)= 0.11711E+00
rms(prec ) = 0.13547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
2.2581 1.1916 0.9056 0.9113 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21118.81327648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26006613
PAW double counting = 19033.42919840 -18889.16274488
entropy T*S EENTRO = 0.05247452
eigenvalues EBANDS = -2228.52246335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32617244 eV
energy without entropy = -383.37864696 energy(sigma->0) = -383.34366395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1388447E-01 (-0.5240203E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1620041 magnetization
Broyden mixing:
rms(total) = 0.87554E-01 rms(broyden)= 0.87296E-01
rms(prec ) = 0.10262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
2.2877 1.2867 0.9158 0.9158 0.7148 0.7148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21129.21646112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41936650
PAW double counting = 19028.94464916 -18884.63849204
entropy T*S EENTRO = 0.04809968
eigenvalues EBANDS = -2218.30002337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31228797 eV
energy without entropy = -383.36038765 energy(sigma->0) = -383.32832120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3093122E-01 (-0.3926551E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1577557 magnetization
Broyden mixing:
rms(total) = 0.73206E-01 rms(broyden)= 0.73143E-01
rms(prec ) = 0.87279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.2165 1.4640 1.1129 1.1129 0.9013 0.5370 0.5370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21139.86256656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66542749
PAW double counting = 19059.48134997 -18915.15531029
entropy T*S EENTRO = 0.05046663
eigenvalues EBANDS = -2207.89129722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28135675 eV
energy without entropy = -383.33182339 energy(sigma->0) = -383.29817897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4316071E-02 (-0.2404552E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1577488 magnetization
Broyden mixing:
rms(total) = 0.90328E-01 rms(broyden)= 0.90202E-01
rms(prec ) = 0.10305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
2.1637 2.1637 1.0837 1.0837 0.6951 0.6951 0.6604 0.4639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21150.60519878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82024701
PAW double counting = 19039.85856497 -18895.49828744
entropy T*S EENTRO = 0.05419687
eigenvalues EBANDS = -2197.33713654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27704068 eV
energy without entropy = -383.33123756 energy(sigma->0) = -383.29510631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1518443E-01 (-0.1614227E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1532216 magnetization
Broyden mixing:
rms(total) = 0.67932E-01 rms(broyden)= 0.67597E-01
rms(prec ) = 0.78859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.3006 2.3006 1.1125 1.1125 0.8937 0.7003 0.7003 0.3834 0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21163.35654688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02065691
PAW double counting = 19015.86212530 -18871.46848269
entropy T*S EENTRO = 0.05102672
eigenvalues EBANDS = -2184.80120884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26185625 eV
energy without entropy = -383.31288297 energy(sigma->0) = -383.27886516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3413674E-02 (-0.1100881E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1513531 magnetization
Broyden mixing:
rms(total) = 0.59283E-01 rms(broyden)= 0.59024E-01
rms(prec ) = 0.68430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.5464 2.5464 1.1101 1.1101 0.9441 0.9441 0.6441 0.6441 0.3475 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21172.59069241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16425361
PAW double counting = 19009.08411800 -18864.67333179
entropy T*S EENTRO = 0.05038250
eigenvalues EBANDS = -2175.72374571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25844258 eV
energy without entropy = -383.30882508 energy(sigma->0) = -383.27523675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4060169E-02 (-0.2330330E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1516798 magnetization
Broyden mixing:
rms(total) = 0.28786E-01 rms(broyden)= 0.28738E-01
rms(prec ) = 0.35241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.7292 2.7292 1.0811 1.0811 0.9566 0.9248 0.9248 0.6739 0.6739 0.3314
0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21182.67672436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30967497
PAW double counting = 19005.45340967 -18861.02723099
entropy T*S EENTRO = 0.05059719
eigenvalues EBANDS = -2165.79468211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25438241 eV
energy without entropy = -383.30497960 energy(sigma->0) = -383.27124814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3965025E-02 (-0.5588272E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1514189 magnetization
Broyden mixing:
rms(total) = 0.26643E-01 rms(broyden)= 0.26613E-01
rms(prec ) = 0.31654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
3.0738 2.6088 1.0173 1.0173 1.1035 1.1035 0.9233 0.9233 0.6769 0.6769
0.3402 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21190.81015789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39634394
PAW double counting = 18992.50416927 -18848.06633048
entropy T*S EENTRO = 0.05137516
eigenvalues EBANDS = -2157.76432066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25834743 eV
energy without entropy = -383.30972260 energy(sigma->0) = -383.27547249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7085948E-02 (-0.5095319E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1500522 magnetization
Broyden mixing:
rms(total) = 0.15291E-01 rms(broyden)= 0.15253E-01
rms(prec ) = 0.19385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
3.6827 2.5106 1.4234 1.4234 1.1218 1.1218 0.9736 0.8781 0.8781 0.6708
0.6708 0.3397 0.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21197.43526608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44868868
PAW double counting = 18981.15792015 -18836.71587461
entropy T*S EENTRO = 0.05001253
eigenvalues EBANDS = -2151.20148727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26543338 eV
energy without entropy = -383.31544591 energy(sigma->0) = -383.28210423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1235854E-01 (-0.5577829E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1496527 magnetization
Broyden mixing:
rms(total) = 0.15681E-01 rms(broyden)= 0.15623E-01
rms(prec ) = 0.17722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
4.2380 2.4790 1.4868 1.4868 0.6703 0.6703 1.0647 1.0647 1.0026 0.8845
0.8291 0.8291 0.3394 0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21206.09345181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50585196
PAW double counting = 18972.40684186 -18827.96053216
entropy T*S EENTRO = 0.05001337
eigenvalues EBANDS = -2142.61708837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27779192 eV
energy without entropy = -383.32780530 energy(sigma->0) = -383.29446305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3289662E-02 (-0.1467455E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1499102 magnetization
Broyden mixing:
rms(total) = 0.11269E-01 rms(broyden)= 0.11266E-01
rms(prec ) = 0.12664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
4.3224 2.4473 1.5565 1.3294 1.0334 1.0334 0.6693 0.6693 0.9920 0.9920
0.7369 0.7011 0.7011 0.3396 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21208.74834044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52191048
PAW double counting = 18968.25325142 -18823.80528111
entropy T*S EENTRO = 0.05010708
eigenvalues EBANDS = -2139.98330225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28108159 eV
energy without entropy = -383.33118867 energy(sigma->0) = -383.29778395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2140318E-02 (-0.2891738E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1496807 magnetization
Broyden mixing:
rms(total) = 0.94399E-02 rms(broyden)= 0.94378E-02
rms(prec ) = 0.10812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
4.4865 2.3438 2.0220 1.3334 1.3334 1.2632 0.9890 0.9890 0.8971 0.8971
0.6695 0.6695 0.7732 0.7732 0.3395 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21209.45491111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52599956
PAW double counting = 18970.96407832 -18826.51682138
entropy T*S EENTRO = 0.04990286
eigenvalues EBANDS = -2139.28204338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28322191 eV
energy without entropy = -383.33312477 energy(sigma->0) = -383.29985619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7710463E-02 (-0.6909257E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1498465 magnetization
Broyden mixing:
rms(total) = 0.73220E-02 rms(broyden)= 0.73082E-02
rms(prec ) = 0.84970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
5.8416 2.6983 2.2102 1.8170 1.2418 1.2418 1.1200 1.1200 0.6703 0.6703
0.8570 0.8701 0.8701 0.7131 0.7131 0.3395 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21211.65451417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52588481
PAW double counting = 18979.19622747 -18834.74975935
entropy T*S EENTRO = 0.05034975
eigenvalues EBANDS = -2137.08969411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29093237 eV
energy without entropy = -383.34128211 energy(sigma->0) = -383.30771562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6236796E-02 (-0.4941578E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1497789 magnetization
Broyden mixing:
rms(total) = 0.61461E-02 rms(broyden)= 0.61394E-02
rms(prec ) = 0.68516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
6.5451 2.8345 2.3722 1.3161 1.3161 1.3125 1.1932 1.1932 0.9402 0.9402
0.6703 0.6703 0.9315 0.7663 0.7287 0.7287 0.3395 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21213.96645474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52526853
PAW double counting = 18979.75533020 -18835.30801521
entropy T*S EENTRO = 0.05044792
eigenvalues EBANDS = -2134.78431909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29716916 eV
energy without entropy = -383.34761709 energy(sigma->0) = -383.31398514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1264857E-02 (-0.2277124E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1495556 magnetization
Broyden mixing:
rms(total) = 0.26677E-02 rms(broyden)= 0.26588E-02
rms(prec ) = 0.30873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
6.7561 2.9592 2.3681 1.3415 1.3415 1.0564 1.0564 1.1950 1.0895 1.0895
0.8685 0.8729 0.8729 0.6701 0.6701 0.7114 0.7114 0.3395 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21214.40151682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52623617
PAW double counting = 18977.28301602 -18832.83545732
entropy T*S EENTRO = 0.05027615
eigenvalues EBANDS = -2134.35156146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29843402 eV
energy without entropy = -383.34871017 energy(sigma->0) = -383.31519274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1458822E-02 (-0.7236204E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1494942 magnetization
Broyden mixing:
rms(total) = 0.16599E-02 rms(broyden)= 0.16497E-02
rms(prec ) = 0.20684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
7.2406 3.4811 2.3623 1.7642 1.3795 1.3795 1.2085 1.2085 1.0592 1.0592
0.6702 0.6702 1.1129 0.8663 0.8663 0.8932 0.7217 0.7217 0.3395 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21214.52835751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52260083
PAW double counting = 18977.47637146 -18833.02895718
entropy T*S EENTRO = 0.05017799
eigenvalues EBANDS = -2134.22230166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29989284 eV
energy without entropy = -383.35007083 energy(sigma->0) = -383.31661884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.3114036E-02 (-0.2012783E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1494954 magnetization
Broyden mixing:
rms(total) = 0.12676E-02 rms(broyden)= 0.12660E-02
rms(prec ) = 0.14458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
7.6410 3.9843 2.4066 2.4066 1.3856 1.3856 1.0755 1.0755 1.1667 1.1667
0.6702 0.6702 0.9185 0.9185 0.9192 0.9192 0.7244 0.7244 0.7608 0.3395
0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21214.81482749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51636358
PAW double counting = 18978.64816821 -18834.20054324
entropy T*S EENTRO = 0.05031038
eigenvalues EBANDS = -2133.93305155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30300688 eV
energy without entropy = -383.35331726 energy(sigma->0) = -383.31977701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7783688E-03 (-0.4199739E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1494511 magnetization
Broyden mixing:
rms(total) = 0.13368E-02 rms(broyden)= 0.13354E-02
rms(prec ) = 0.14780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
7.7239 4.0275 2.3618 2.3618 1.4034 1.4034 1.0747 1.0747 1.2130 1.2130
0.6702 0.6702 0.9668 0.9668 0.7260 0.7260 0.3395 0.3395 0.8980 0.8980
0.9219 0.7064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21214.89892930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51484544
PAW double counting = 18978.15096479 -18833.70306437
entropy T*S EENTRO = 0.05023511
eigenvalues EBANDS = -2133.84841014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30378525 eV
energy without entropy = -383.35402036 energy(sigma->0) = -383.32053028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2130099E-03 (-0.6707345E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1494249 magnetization
Broyden mixing:
rms(total) = 0.93321E-03 rms(broyden)= 0.93300E-03
rms(prec ) = 0.10483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
7.9042 4.2291 2.4122 2.4122 1.6323 1.6323 1.3116 1.3116 1.1168 1.1168
0.6702 0.6702 0.9938 0.9938 1.0120 1.0120 0.7265 0.7265 0.8265 0.8265
0.7717 0.3395 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21214.91213663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51458429
PAW double counting = 18978.28154685 -18833.83375020
entropy T*S EENTRO = 0.05022455
eigenvalues EBANDS = -2133.83504034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30399826 eV
energy without entropy = -383.35422281 energy(sigma->0) = -383.32073977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4021296E-03 (-0.1323467E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1494143 magnetization
Broyden mixing:
rms(total) = 0.10231E-02 rms(broyden)= 0.10228E-02
rms(prec ) = 0.11403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5758
8.3116 5.1449 2.6159 2.6159 1.4559 1.4559 1.4365 1.4365 1.2661 1.0451
1.0451 1.0712 1.0712 0.6702 0.6702 0.9543 0.9543 0.7247 0.7247 0.8594
0.8594 0.7512 0.3395 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21214.95577195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51429817
PAW double counting = 18978.39208052 -18833.94433799
entropy T*S EENTRO = 0.05020761
eigenvalues EBANDS = -2133.79144996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30440039 eV
energy without entropy = -383.35460799 energy(sigma->0) = -383.32113626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1981660E-03 (-0.1460166E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1494409 magnetization
Broyden mixing:
rms(total) = 0.49292E-03 rms(broyden)= 0.48608E-03
rms(prec ) = 0.55269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5620
8.3933 5.2902 2.8078 2.4341 1.5302 1.5302 1.5974 1.5974 1.0911 1.0911
0.6702 0.6702 1.0431 1.0431 1.1310 0.7254 0.7254 0.9799 0.8885 0.8885
0.8250 0.8250 0.3395 0.3395 0.5937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21214.98052191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51417208
PAW double counting = 18978.33251655 -18833.88474166
entropy T*S EENTRO = 0.05023987
eigenvalues EBANDS = -2133.76683670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30459855 eV
energy without entropy = -383.35483842 energy(sigma->0) = -383.32134517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5848282E-04 (-0.3356754E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1494343 magnetization
Broyden mixing:
rms(total) = 0.36019E-03 rms(broyden)= 0.36002E-03
rms(prec ) = 0.40795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
8.4487 5.5049 2.8779 2.4478 1.9146 1.6261 1.6261 1.1443 1.1443 1.1627
1.1627 1.1920 0.6702 0.6702 1.0164 1.0164 0.9000 0.9000 0.7251 0.7251
0.3395 0.3395 0.9697 0.8578 0.7138 0.7138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21214.99152278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51431937
PAW double counting = 18978.32281123 -18833.87505176
entropy T*S EENTRO = 0.05024118
eigenvalues EBANDS = -2133.75602750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30465704 eV
energy without entropy = -383.35489821 energy(sigma->0) = -383.32140410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6607264E-04 (-0.2268981E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1494364 magnetization
Broyden mixing:
rms(total) = 0.21972E-03 rms(broyden)= 0.21941E-03
rms(prec ) = 0.24366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5878
8.5372 5.6682 2.9557 2.5503 2.1694 1.6930 1.6930 1.3972 1.3972 1.0865
1.0865 0.6702 0.6702 0.3395 0.3395 0.7253 0.7253 1.0006 1.0006 1.0745
1.0745 1.0131 0.8971 0.8971 0.7528 0.7279 0.7279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21214.99658286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51420182
PAW double counting = 18978.21505962 -18833.76734345
entropy T*S EENTRO = 0.05023272
eigenvalues EBANDS = -2133.75086418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30472311 eV
energy without entropy = -383.35495583 energy(sigma->0) = -383.32146735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2987948E-04 (-0.1414074E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1494370 magnetization
Broyden mixing:
rms(total) = 0.16771E-03 rms(broyden)= 0.16666E-03
rms(prec ) = 0.18610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6301
8.5842 6.0813 3.2718 2.6905 1.9878 1.9878 1.5503 1.5503 1.5760 1.3150
1.3150 1.0786 1.0786 0.6702 0.6702 0.3395 0.3395 0.7251 0.7251 0.9954
0.9954 0.9524 0.9524 1.0351 0.8791 0.8791 0.7326 0.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21215.00249459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51417431
PAW double counting = 18978.19845743 -18833.75075748
entropy T*S EENTRO = 0.05023314
eigenvalues EBANDS = -2133.74493902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30475299 eV
energy without entropy = -383.35498613 energy(sigma->0) = -383.32149737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2760337E-04 (-0.1177947E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1494277 magnetization
Broyden mixing:
rms(total) = 0.18153E-03 rms(broyden)= 0.18136E-03
rms(prec ) = 0.20161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6399
8.7023 6.4143 3.8511 2.7169 2.1135 2.1135 1.5869 1.5869 1.3358 1.3358
1.0754 1.0754 1.2082 1.2082 0.6702 0.6702 1.0037 1.0037 0.3395 0.3395
0.7251 0.7251 0.9165 0.9165 0.9437 0.8275 0.7214 0.7150 0.7150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21215.00999842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51425128
PAW double counting = 18978.07080665 -18833.62309982
entropy T*S EENTRO = 0.05023487
eigenvalues EBANDS = -2133.73754838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30478059 eV
energy without entropy = -383.35501546 energy(sigma->0) = -383.32152555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4956315E-05 (-0.4049113E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1494277 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14858.18886763
-Hartree energ DENC = -21215.01229947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51422971
PAW double counting = 18978.05869005 -18833.61096906
entropy T*S EENTRO = 0.05023739
eigenvalues EBANDS = -2133.73524740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30478555 eV
energy without entropy = -383.35502294 energy(sigma->0) = -383.32153134
--------------------------------------------------------------------------------------------------------
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 -57.5735 2 -57.4113 3 -57.9599 4 -57.6514 5 -57.5427
6 -58.0331 7 -93.0539 8 -93.5123 9 -93.0338 10 -92.7741
11 -92.7489 12 -93.1902 13 -93.5892 14 -93.1322 15 -92.8042
16 -92.7770 17 -79.3542 18 -79.6935 19 -80.4228 20 -80.2373
21 -79.5678 22 -79.8306 23 -80.5163 24 -80.3056 25 -71.9678
26 -72.1878 27 -72.2446 28 -71.9223 29 -72.1427 30 -72.3002
31 -41.6895 32 -41.5964 33 -43.3989 34 -41.2073 35 -41.1638
36 -41.2678 37 -41.7578 38 -41.7924 39 -41.7273 40 -44.7456
41 -44.6825 42 -39.7355 43 -39.7220 44 -39.7349 45 -39.7737
46 -39.6945 47 -39.7814 48 -42.8960 49 -42.9141 50 -42.9091
51 -43.0123 52 -41.7857 53 -41.7025 54 -43.5790 55 -41.4541
56 -41.4611 57 -41.5651 58 -41.8259 59 -41.8554 60 -41.8044
61 -44.8354 62 -44.7489 63 -39.9151 64 -39.8329 65 -39.8255
66 -39.8064 67 -39.7321 68 -39.7821 69 -42.8886 70 -42.8899
71 -43.0208 72 -43.0369
E-fermi : -5.1662 XC(G=0): -1.0249 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0769 2.00000
2 -24.9993 2.00000
3 -24.5277 2.00000
4 -24.4426 2.00000
5 -24.1939 2.00000
6 -24.0472 2.00000
7 -23.6830 2.00000
8 -23.5148 2.00000
9 -20.5745 2.00000
10 -20.5010 2.00000
11 -20.3339 2.00000
12 -20.3076 2.00000
13 -19.5554 2.00000
14 -19.5386 2.00000
15 -17.3234 2.00000
16 -17.2194 2.00000
17 -16.8658 2.00000
18 -16.6898 2.00000
19 -16.4633 2.00000
20 -16.2640 2.00000
21 -13.7353 2.00000
22 -13.5858 2.00000
23 -13.3880 2.00000
24 -13.2216 2.00000
25 -12.8208 2.00000
26 -12.7489 2.00000
27 -12.5802 2.00000
28 -12.5055 2.00000
29 -12.2777 2.00000
30 -12.1342 2.00000
31 -11.7175 2.00000
32 -11.6222 2.00000
33 -11.4314 2.00000
34 -11.3353 2.00000
35 -11.2869 2.00000
36 -11.2837 2.00000
37 -10.5729 2.00000
38 -10.5184 2.00000
39 -10.2625 2.00000
40 -10.1688 2.00000
41 -10.0446 2.00000
42 -9.9156 2.00000
43 -9.8698 2.00000
44 -9.7770 2.00000
45 -9.6735 2.00000
46 -9.6629 2.00000
47 -9.5778 2.00000
48 -9.5419 2.00000
49 -9.4399 2.00000
50 -9.4006 2.00000
51 -9.3166 2.00000
52 -9.2399 2.00000
53 -9.1655 2.00000
54 -9.0892 2.00000
55 -9.0647 2.00000
56 -8.9238 2.00000
57 -8.8315 2.00000
58 -8.6988 2.00000
59 -8.6433 2.00000
60 -8.6298 2.00000
61 -8.4818 2.00000
62 -8.4507 2.00000
63 -8.2135 2.00000
64 -8.1638 2.00000
65 -8.1196 2.00000
66 -8.0587 2.00000
67 -7.9168 2.00000
68 -7.9131 2.00000
69 -7.8665 2.00000
70 -7.7797 2.00000
71 -7.5375 2.00000
72 -7.4619 2.00000
73 -7.4480 2.00000
74 -7.3435 2.00000
75 -7.2060 2.00000
76 -7.1197 2.00000
77 -7.0510 2.00000
78 -7.0226 2.00000
79 -6.8909 2.00000
80 -6.8399 2.00000
81 -6.7996 2.00000
82 -6.7230 2.00000
83 -6.7169 2.00000
84 -6.5491 2.00000
85 -6.1229 2.00000
86 -6.0523 2.00000
87 -5.9342 2.00000
88 -5.8781 2.00001
89 -5.3759 2.05885
90 -5.3690 2.05300
91 -5.3320 1.99406
92 -5.2992 1.89408
93 -0.8345 -0.00000
94 -0.7563 -0.00000
95 -0.3791 -0.00000
96 -0.2884 -0.00000
97 -0.1873 -0.00000
98 -0.1081 -0.00000
99 -0.0395 -0.00000
100 0.0099 -0.00000
101 0.1582 0.00000
102 0.2607 0.00000
103 0.2843 0.00000
104 0.3470 0.00000
105 0.3894 0.00000
106 0.4133 0.00000
107 0.5274 0.00000
108 0.5527 0.00000
109 0.5788 0.00000
110 0.6208 0.00000
111 0.6684 0.00000
112 0.6774 0.00000
113 0.6875 0.00000
114 0.7126 0.00000
115 0.7543 0.00000
116 0.7916 0.00000
117 0.8119 0.00000
118 0.8269 0.00000
119 0.8493 0.00000
120 0.8668 0.00000
121 0.9154 0.00000
122 0.9252 0.00000
123 0.9532 0.00000
124 1.0605 0.00000
125 1.0825 0.00000
126 1.0854 0.00000
127 1.0980 0.00000
128 1.1289 0.00000
129 1.1541 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
7.241 -3.066 0.101 0.203 -0.039 0.015 0.032 -0.006
-3.066 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -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 0.005 -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 4938.29007 4297.18852 5622.69746 686.65495 -460.88409 1306.47574
Hartree 6897.50833 6434.31132 7883.20067 586.81344 -389.78192 1254.89910
E(xc) -724.01831 -724.41604 -724.19015 0.27529 -0.30080 0.00861
Local -13826.25859-12720.79051-15474.37809 -1266.14777 828.95772 -2563.40184
n-local -65.26186 -62.80274 -64.62624 -0.36387 -0.21465 -1.78727
augment 10.90901 10.18597 10.07651 -0.33952 1.45043 -0.02499
Kinetic 2747.32971 2742.99074 2724.25506 -6.33268 21.08125 4.76517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7388946 -10.5700007 -10.2020376 0.5598347 0.3079386 0.9345182
in kB -1.5556954 -1.8816684 -1.8161637 0.0996616 0.0548191 0.1663626
external PRESSURE = -1.7511758 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 -.115E+01 0.136E+01 0.329E+01 -.133E-03 -.121E-04 0.535E-04
0.599E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.312E+00 -.304E+01 -.264E+00 -.502E-04 -.152E-03 -.102E-03
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.247E+02 -.165E+01 -.259E+01 -.250E+00 -.105E-03 -.187E-04 -.262E-05
-.135E+03 -.324E+02 -.105E+03 0.132E+03 0.326E+02 0.103E+03 0.274E+01 -.171E+00 0.256E+01 0.276E-04 -.124E-03 -.860E-05
0.577E+02 -.692E+02 -.103E+03 -.548E+02 0.686E+02 0.102E+03 -.284E+01 0.660E+00 0.126E+01 0.241E-03 -.114E-03 0.258E-04
0.511E+02 -.153E+03 -.632E+02 -.488E+02 0.151E+03 0.619E+02 -.221E+01 0.165E+01 0.124E+01 0.324E-04 0.584E-05 0.108E-03
0.868E+02 0.550E+02 -.102E+01 -.890E+02 -.568E+02 -.581E+00 0.217E+01 0.181E+01 0.159E+01 -.548E-04 -.161E-04 -.422E-04
0.119E+03 0.232E+02 -.216E+02 -.119E+03 -.261E+02 0.232E+02 0.156E+00 0.285E+01 -.164E+01 -.544E-04 -.486E-04 0.266E-04
-.174E+02 -.160E+03 0.266E+02 0.190E+02 0.162E+03 -.278E+02 -.162E+01 -.243E+01 0.124E+01 -.165E-03 0.209E-03 -.219E-03
-.378E+02 0.997E+02 0.781E+02 0.393E+02 -.100E+03 -.792E+02 -.142E+01 0.662E+00 0.102E+01 0.486E-03 -.266E-03 -.140E-03
0.221E+02 0.164E+03 -.783E+02 -.223E+02 -.166E+03 0.797E+02 0.246E+00 0.211E+01 -.140E+01 0.271E-03 -.494E-03 -.211E-03
-.452E+02 -.527E+02 -.453E+02 0.435E+02 0.556E+02 0.462E+02 0.181E+01 -.288E+01 -.913E+00 0.291E-03 -.356E-03 -.285E-04
-.443E+02 -.911E+02 -.558E+02 0.423E+02 0.907E+02 0.584E+02 0.202E+01 0.395E+00 -.265E+01 0.307E-04 -.149E-03 0.200E-04
-.215E+03 0.103E+03 0.509E+02 0.217E+03 -.106E+03 -.523E+02 -.194E+01 0.228E+01 0.146E+01 -.318E-03 -.461E-03 -.177E-03
0.486E+02 0.105E+03 0.904E+02 -.504E+02 -.106E+03 -.920E+02 0.178E+01 0.477E+00 0.164E+01 0.878E-03 -.500E-03 0.281E-04
0.685E+02 0.115E+03 -.104E+03 -.699E+02 -.115E+03 0.106E+03 0.145E+01 0.170E+00 -.182E+01 0.131E-03 -.180E-03 -.966E-03
-.816E+02 -.650E+02 0.262E+03 0.118E+03 0.624E+02 -.273E+03 -.360E+02 0.267E+01 0.104E+02 -.150E-04 -.473E-04 -.243E-03
0.817E+02 -.559E+02 -.103E+03 -.886E+02 0.531E+02 0.121E+03 0.688E+01 0.284E+01 -.176E+02 -.375E-03 0.533E-04 -.226E-03
0.678E+02 -.111E+03 0.243E+03 -.340E+02 0.103E+03 -.241E+03 -.338E+02 0.865E+01 -.172E+01 -.893E-04 -.487E-04 -.187E-03
0.237E+03 -.228E+03 -.518E+02 -.221E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.859E+01 -.212E-03 -.591E-04 0.154E-03
-.428E+02 0.177E+02 0.298E+03 0.275E+02 -.464E+02 -.316E+03 0.153E+02 0.287E+02 0.185E+02 0.265E-03 -.302E-03 -.166E-03
-.217E+03 0.467E+02 -.836E+02 0.223E+03 -.452E+02 0.983E+02 -.521E+01 -.151E+01 -.147E+02 0.468E-04 -.610E-03 -.258E-03
-.897E+02 -.122E+03 0.252E+03 0.791E+02 0.890E+02 -.257E+03 0.106E+02 0.327E+02 0.559E+01 0.951E-04 -.124E-03 -.204E-03
-.313E+03 -.173E+03 -.278E+02 0.339E+03 0.159E+03 0.452E+01 -.263E+02 0.139E+02 0.233E+02 -.131E-04 -.395E-04 0.696E-04
0.419E+01 0.513E+02 -.827E+01 -.448E+01 -.528E+02 0.895E+01 0.213E+00 0.150E+01 -.667E+00 0.255E-03 -.145E-03 -.338E-03
0.102E+03 0.416E+02 -.205E+03 -.101E+03 -.569E+02 0.208E+03 -.108E+01 0.153E+02 -.319E+01 -.233E-04 0.134E-03 0.153E-03
0.350E+02 -.121E+03 0.798E+02 -.495E+02 0.122E+03 -.852E+02 0.143E+02 -.590E+00 0.527E+01 0.509E-03 0.175E-04 -.712E-04
-.481E+02 0.134E+03 0.281E+00 0.470E+02 -.135E+03 0.104E+00 0.104E+01 0.721E+00 -.435E+00 0.327E-03 -.696E-03 -.771E-03
-.735E+02 0.810E+02 -.213E+03 0.602E+02 -.863E+02 0.219E+03 0.133E+02 0.530E+01 -.573E+01 0.252E-03 -.575E-04 -.701E-03
-.761E+02 0.186E+03 0.102E+03 0.622E+02 -.187E+03 -.108E+03 0.139E+02 0.128E+01 0.602E+01 -.210E-03 0.285E-03 0.102E-03
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.421E-04 0.666E-05 0.179E-04
0.978E+01 -.738E+02 -.428E+02 -.865E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.355E-04 -.212E-05 0.181E-04
0.460E+02 -.463E+02 0.776E+02 -.521E+02 0.497E+02 -.815E+02 0.614E+01 -.335E+01 0.394E+01 0.295E-05 -.530E-05 -.358E-04
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 -.188E-04 -.479E-04 -.856E-05
-.355E+02 0.601E+02 0.340E+02 0.401E+02 -.620E+02 -.360E+02 -.466E+01 0.190E+01 0.197E+01 0.101E-04 -.553E-04 -.341E-04
0.500E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 -.991E-05 -.380E-04 -.273E-04
0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.397E-04 -.672E-06 -.254E-04
0.571E+02 0.406E+02 -.475E+02 -.593E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.397E-04 -.643E-05 0.390E-04
0.343E+01 0.677E+02 0.277E+02 -.176E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.433E-05 -.286E-04 -.206E-04
0.648E+02 -.601E+02 0.934E+02 -.694E+02 0.641E+02 -.990E+02 0.458E+01 -.400E+01 0.566E+01 -.182E-04 -.191E-05 -.401E-04
0.114E+03 0.194E+00 -.450E+02 -.121E+03 -.206E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 -.815E-04 -.218E-04 0.545E-04
-.106E+02 -.345E+02 0.493E+02 0.116E+02 0.354E+02 -.521E+02 -.102E+01 -.870E+00 0.287E+01 0.166E-04 0.399E-04 -.813E-04
0.974E+01 -.630E+02 -.274E+02 -.980E+01 0.654E+02 0.293E+02 0.639E-01 -.245E+01 -.190E+01 -.517E-05 0.938E-04 0.546E-05
-.917E+01 0.411E+02 -.890E+01 0.107E+02 -.431E+02 0.105E+02 -.149E+01 0.209E+01 -.161E+01 0.158E-03 -.993E-04 0.320E-05
-.453E+01 0.232E+02 0.582E+02 0.466E+01 -.240E+02 -.614E+02 -.167E+00 0.714E+00 0.303E+01 0.854E-04 -.597E-04 -.702E-04
0.273E+02 0.602E+02 -.183E+01 -.292E+02 -.623E+02 0.583E+00 0.194E+01 0.205E+01 0.125E+01 -.113E-04 -.130E-03 -.690E-04
-.148E+02 0.444E+02 -.327E+02 0.173E+02 -.459E+02 0.340E+02 -.247E+01 0.146E+01 -.123E+01 0.132E-03 -.106E-03 0.315E-05
0.871E+02 -.192E+02 -.265E+02 -.939E+02 0.214E+02 0.254E+02 0.675E+01 -.225E+01 0.113E+01 -.285E-03 0.100E-03 -.100E-04
-.177E+02 -.432E+02 -.794E+02 0.211E+02 0.474E+02 0.841E+02 -.339E+01 -.421E+01 -.473E+01 0.137E-03 0.184E-03 0.218E-03
-.380E+02 -.379E+02 0.704E+02 0.431E+02 0.399E+02 -.751E+02 -.507E+01 -.212E+01 0.465E+01 0.126E-03 0.207E-04 -.813E-04
0.758E+01 -.549E+02 -.592E+02 -.667E+01 0.581E+02 0.655E+02 -.119E+01 -.322E+01 -.638E+01 0.803E-04 0.453E-04 0.693E-04
-.218E+02 -.110E+02 -.862E+02 0.212E+02 0.111E+02 0.914E+02 0.568E+00 -.982E-01 -.523E+01 0.887E-05 -.139E-04 -.122E-04
-.952E+02 0.158E+02 -.781E+01 0.100E+03 -.176E+02 0.697E+01 -.491E+01 0.183E+01 0.846E+00 -.334E-04 -.290E-04 -.644E-05
-.380E+02 -.632E+02 0.754E+02 0.410E+02 0.700E+02 -.783E+02 -.300E+01 -.683E+01 0.289E+01 0.284E-04 -.357E-04 -.344E-04
0.121E+02 -.535E+01 -.840E+02 -.122E+02 0.436E+01 0.895E+02 0.151E+00 0.106E+01 -.533E+01 0.388E-04 -.271E-04 0.786E-04
0.321E+02 0.250E+02 0.547E+00 -.352E+02 -.290E+02 -.287E+01 0.316E+01 0.386E+01 0.239E+01 0.666E-04 -.851E-04 -.373E-05
0.378E+02 -.691E+02 -.113E+02 -.400E+02 0.738E+02 0.105E+02 0.220E+01 -.475E+01 0.863E+00 0.208E-04 0.533E-04 0.113E-04
0.105E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 0.541E-05 0.212E-04 0.882E-05
0.354E+01 -.361E+02 -.737E+02 -.331E+01 0.367E+02 0.790E+02 -.229E+00 -.558E+00 -.532E+01 0.106E-04 0.480E-05 0.802E-04
0.613E+02 -.161E+02 -.370E+00 -.661E+02 0.138E+02 -.733E+00 0.474E+01 0.232E+01 0.110E+01 -.164E-04 -.111E-04 0.134E-04
-.362E+02 -.894E+02 0.870E+02 0.382E+02 0.957E+02 -.920E+02 -.204E+01 -.628E+01 0.504E+01 0.144E-04 -.650E-05 -.538E-04
-.381E+02 -.906E+02 -.711E+02 0.384E+02 0.966E+02 0.767E+02 -.348E+00 -.605E+01 -.568E+01 -.295E-05 0.255E-04 0.595E-04
-.481E+02 0.154E+02 0.517E+02 0.488E+02 -.155E+02 -.546E+02 -.727E+00 0.156E+00 0.298E+01 -.499E-04 -.121E-03 0.418E-04
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.243E+01 0.839E+00 -.171E+01 -.609E-04 -.617E-04 -.968E-04
0.361E+02 0.459E+02 0.611E+00 -.388E+02 -.473E+02 0.373E+00 0.263E+01 0.133E+01 -.983E+00 0.223E-03 -.849E-05 -.557E-04
0.552E+01 0.261E+01 0.537E+02 -.606E+01 -.839E+00 -.562E+02 0.543E+00 -.179E+01 0.248E+01 0.141E-03 -.155E-03 0.114E-03
0.338E+02 -.125E+01 -.302E+02 -.361E+02 0.327E+01 0.305E+02 0.232E+01 -.202E+01 -.209E+00 0.656E-04 -.458E-04 -.940E-04
0.170E+02 0.586E+02 -.257E+02 -.181E+02 -.615E+02 0.261E+02 0.109E+01 0.286E+01 -.404E+00 0.567E-04 -.220E-04 -.161E-03
-.298E+02 -.575E+02 -.561E+02 0.311E+02 0.643E+02 0.578E+02 -.131E+01 -.684E+01 -.169E+01 0.500E-04 0.140E-03 -.395E-04
-.768E+02 0.576E+02 -.455E+02 0.824E+02 -.617E+02 0.469E+02 -.565E+01 0.413E+01 -.150E+01 0.145E-03 -.106E-03 -.769E-04
-.712E+02 0.121E+02 0.651E+02 0.764E+02 -.105E+02 -.699E+02 -.516E+01 -.155E+01 0.478E+01 -.363E-03 -.509E-04 0.357E-03
-.359E+02 0.838E+02 -.329E+02 0.378E+02 -.892E+02 0.372E+02 -.195E+01 0.539E+01 -.433E+01 -.151E-03 0.428E-03 -.269E-03
-----------------------------------------------------------------------------------------------
0.385E+02 -.584E+02 -.317E+02 -.149E-12 0.512E-12 0.803E-12 -.384E+02 0.583E+02 0.317E+02 0.268E-02 -.454E-02 -.454E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46515 10.53604 4.90037 0.006271 -0.002574 -0.002581
8.02463 7.93282 4.16827 0.001303 -0.004574 0.004603
4.11792 9.11124 3.41942 -0.001016 -0.001892 -0.002960
19.34395 12.78140 7.28879 0.082512 0.036791 0.003291
16.47570 11.63590 7.33264 0.059529 0.002271 0.100985
17.84245 15.52261 7.28728 -0.001103 -0.003385 -0.003731
8.08343 9.79653 4.27384 0.001027 -0.001599 -0.005842
5.06435 10.70519 3.68545 0.004630 0.000353 0.004722
10.82778 10.78054 5.41444 -0.027696 0.019896 -0.012602
13.48561 9.48257 5.41411 0.025631 0.010096 -0.024039
11.25654 8.43898 7.28346 -0.005010 -0.040751 -0.003394
18.16713 11.50630 6.57582 0.105271 0.026159 0.008637
19.27015 14.51302 6.61633 -0.002429 0.012972 -0.009022
19.06471 8.45056 6.51661 0.027982 -0.010468 0.008313
17.12090 6.42070 5.46088 -0.039055 0.057906 0.000329
16.96135 7.34159 8.38200 0.081767 -0.004406 0.121002
8.46100 10.45796 2.80638 -0.002213 -0.013223 -0.009199
9.28312 10.20307 5.33729 -0.020157 0.003385 -0.004834
5.79983 11.22349 2.27220 0.000372 0.006386 0.000920
4.00403 11.92703 4.08990 -0.003211 -0.001856 0.004763
18.08181 11.67020 4.92843 -0.031147 0.022190 0.060094
18.74820 10.00881 6.93464 0.027285 -0.008069 -0.006357
19.14233 14.29731 4.95889 0.014900 -0.003864 -0.000748
20.69710 15.34083 6.85199 0.010275 0.010939 -0.002855
11.86598 9.52112 6.04044 -0.070717 -0.026641 0.009160
10.38356 9.19404 8.56247 -0.009338 0.001068 0.014289
14.11250 11.08981 5.48190 -0.161967 0.075936 -0.122138
17.70602 7.40765 6.78960 -0.017492 -0.019875 -0.050729
18.02223 7.71637 9.68696 0.006631 0.005873 -0.007907
18.16894 5.16847 4.90003 -0.003489 -0.011248 -0.007283
6.11707 9.96380 5.77762 -0.001855 0.001000 -0.001323
6.70064 11.55255 5.26315 -0.000078 0.001865 -0.005415
7.69531 10.86049 2.34515 0.000325 -0.000254 -0.002631
7.86979 7.47299 5.15573 -0.001696 -0.005295 0.005019
8.97605 7.55197 3.76684 0.000922 -0.002289 0.001266
7.22123 7.59068 3.49800 -0.000393 0.003632 0.000959
3.32248 9.23540 2.66865 -0.001840 0.001010 -0.001082
3.65211 8.75659 4.35246 -0.001688 0.003326 -0.002380
4.79044 8.31540 3.06532 -0.004444 -0.005213 -0.001607
5.24459 11.68432 1.62361 -0.003872 0.002807 -0.000971
3.15236 11.68109 4.48102 -0.004639 -0.009580 0.004929
11.31832 11.17990 4.06683 0.000330 0.000953 -0.007841
10.79333 11.95682 6.33005 0.004280 0.008454 0.011351
14.22311 8.44904 6.21253 -0.008154 0.042992 -0.031224
13.56627 9.13983 3.97013 -0.035195 -0.104060 -0.113923
10.31403 7.45528 6.67683 -0.001293 -0.001271 0.005554
12.44206 7.75331 7.86937 0.002328 0.002701 -0.000060
9.43574 9.52390 8.39753 -0.018537 0.004008 -0.003249
10.86390 9.80196 9.22151 0.001718 0.013254 0.014838
14.83949 11.38101 4.83033 -0.030486 -0.056449 -0.120336
14.28743 11.53121 6.38120 -0.275687 0.027762 -0.062782
19.21646 12.81099 8.38463 0.005572 -0.003298 -0.006507
20.36450 12.40599 7.10271 0.067627 0.022854 0.003329
18.45608 12.51581 4.59929 -0.020956 -0.022569 0.009904
16.45846 11.43186 8.40912 0.123994 0.069590 0.160501
15.84368 10.87833 6.85723 0.141609 -0.109409 0.068133
16.01940 12.62149 7.14922 0.043046 0.011538 0.046665
17.81944 16.53124 6.84642 0.001653 -0.002203 -0.000314
17.90394 15.63296 8.38157 0.001700 0.001445 -0.004638
16.88014 15.03972 7.05967 -0.001552 0.003704 0.001585
19.38164 15.04611 4.39000 0.000912 -0.003392 -0.001752
20.70865 16.04169 7.52098 -0.002264 0.006925 0.003985
19.41131 8.35068 5.06510 -0.004332 0.001952 0.005719
20.24077 8.04488 7.33873 0.005083 0.000908 0.000029
15.86618 5.78410 5.95414 0.005597 -0.003563 0.000639
16.87369 7.28068 4.26820 0.005223 -0.009503 0.010259
15.84907 8.33005 8.48268 -0.014862 0.006287 0.003548
16.44893 5.95212 8.56291 -0.004547 0.003390 -0.012070
18.21839 8.68847 9.91542 -0.014660 -0.037699 -0.014789
18.83292 7.13414 9.88787 -0.039487 0.021688 -0.015834
18.90740 5.39103 4.23744 0.013894 0.000376 -0.018009
18.45508 4.41404 5.51910 0.007356 -0.026171 0.005637
-----------------------------------------------------------------------------------
total drift: 0.009150 -0.040736 -0.007672
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3047855475 eV
energy without entropy= -383.3550229370 energy(sigma->0) = -383.32153134
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.182
5 0.675 1.516 0.017 2.209
6 0.671 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.906
10 0.680 0.989 0.241 1.910
11 0.679 0.982 0.236 1.898
12 0.666 0.965 0.339 1.970
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 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 2.947 0.010 4.201
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.198 0.006 3.178
26 0.963 2.236 0.014 3.213
27 0.968 2.235 0.014 3.217
28 0.975 2.196 0.006 3.177
29 0.961 2.239 0.014 3.214
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
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 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.165
56 0.162 0.002 0.000 0.165
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 0.153
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 33.11 55.81 3.04 91.96
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 742.208
User time (sec): 665.822
System time (sec): 76.386
Elapsed time (sec): 742.969
Maximum memory used (kb): 1302912.
Average memory used (kb): N/A
Minor page faults: 369724
Major page faults: 0
Voluntary context switches: 13342