./iterations/neb0_image07_iter21_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 02:35:57
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 0.218 0.526 0.331- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.548 0.583 0.487- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.473 0.364- 45 1.50 44 1.50 27 1.73 25 1.75
11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.604 0.576 0.434- 22 1.65 21 1.65 5 1.86 4 1.86
13 0.640 0.726 0.436- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.563 0.367 0.555- 68 1.49 67 1.50 29 1.72 28 1.77
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.360- 7 1.65 9 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.325- 54 0.98 12 1.65
22 0.622 0.501 0.458- 14 1.64 12 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.67
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.407- 10 1.75 9 1.75 11 1.75
26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.73
27 0.471 0.555 0.366- 50 1.02 51 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.74 15 1.75 16 1.77
29 0.598 0.386 0.641- 70 1.01 69 1.01 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.11
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.114 0.461 0.182- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.303- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.49
44 0.477 0.423 0.418- 10 1.50
45 0.455 0.455 0.268- 10 1.50
46 0.347 0.372 0.450- 11 1.49
47 0.418 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.568 0.326- 27 1.02
51 0.475 0.577 0.426- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.677 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.547 0.573 0.560- 5 1.10
56 0.529 0.543 0.456- 5 1.10
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.560 0.364 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.50
68 0.546 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.01
70 0.625 0.357 0.655- 29 1.01
71 0.628 0.270 0.278- 30 1.02
72 0.612 0.221 0.363- 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)
0.218292010 0.526299920 0.331192370
0.270267980 0.396126010 0.282412270
0.140064250 0.455069340 0.232478500
0.642718960 0.639989200 0.481426350
0.547920230 0.583031360 0.487378850
0.591973100 0.776606940 0.481345740
0.272224080 0.489327430 0.289419550
0.171604580 0.534773380 0.250219710
0.363598210 0.538657430 0.365287970
0.451843810 0.473335050 0.364263260
0.377900600 0.421131900 0.490169600
0.603901440 0.576313340 0.434332390
0.639584200 0.726310550 0.436464360
0.632800800 0.422951010 0.429946170
0.567839560 0.321704590 0.359498170
0.562776020 0.367499050 0.554805110
0.284791030 0.522297530 0.191514710
0.312094350 0.509708570 0.360306110
0.196091250 0.560753970 0.155966960
0.136231890 0.595867180 0.277259040
0.599586940 0.584271530 0.325001690
0.622345680 0.500798790 0.457753770
0.635213120 0.715373990 0.326115040
0.687173240 0.767656010 0.452193500
0.397739940 0.475181870 0.407370580
0.348843510 0.459155720 0.575536160
0.470503210 0.554939200 0.365509780
0.587372080 0.370812420 0.447920520
0.598139540 0.386359290 0.641235960
0.602774020 0.258825480 0.321990090
0.206681680 0.497680000 0.389685690
0.226155760 0.577138740 0.355372170
0.259305040 0.542507370 0.160816300
0.265104440 0.373107650 0.348223400
0.301982710 0.377076720 0.255647140
0.243492920 0.379042740 0.237704950
0.113550920 0.461269110 0.182435400
0.124525550 0.437347130 0.294668830
0.162463380 0.415254650 0.208883410
0.177575110 0.583735680 0.112719720
0.107853040 0.583480870 0.303285350
0.380021660 0.558455020 0.275542610
0.362602950 0.597311870 0.426534060
0.476857140 0.422623220 0.418147190
0.454823060 0.455292890 0.267592600
0.346567870 0.372190610 0.449671420
0.417527920 0.387178060 0.529058830
0.317224070 0.475713800 0.564307810
0.364916190 0.489659300 0.619397210
0.496560710 0.567827670 0.325506490
0.475261680 0.576563280 0.426311300
0.637810700 0.640996980 0.554278790
0.676581180 0.621070370 0.469057630
0.612239860 0.626072510 0.302264690
0.546962900 0.572946950 0.559547710
0.528719300 0.542923760 0.455642840
0.531824450 0.631210950 0.473009140
0.591222250 0.827037670 0.451919830
0.594015920 0.782176320 0.554283750
0.559893810 0.752527050 0.466154410
0.643251850 0.752758310 0.288162700
0.687509420 0.802652700 0.496895630
0.644243570 0.418071630 0.333263460
0.671936580 0.402788080 0.484781620
0.526142450 0.289711970 0.392456390
0.559699400 0.364479350 0.280197670
0.525557010 0.417033930 0.561326790
0.545517610 0.298114600 0.566325990
0.604451030 0.434725990 0.656470250
0.624897590 0.357318180 0.654641270
0.627522740 0.270065740 0.277846130
0.612414820 0.221035510 0.363455290
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)
0.21829201 0.52629992 0.33119237
0.27026798 0.39612601 0.28241227
0.14006425 0.45506934 0.23247850
0.64271896 0.63998920 0.48142635
0.54792023 0.58303136 0.48737885
0.59197310 0.77660694 0.48134574
0.27222408 0.48932743 0.28941955
0.17160458 0.53477338 0.25021971
0.36359821 0.53865743 0.36528797
0.45184381 0.47333505 0.36426326
0.37790060 0.42113190 0.49016960
0.60390144 0.57631334 0.43433239
0.63958420 0.72631055 0.43646436
0.63280080 0.42295101 0.42994617
0.56783956 0.32170459 0.35949817
0.56277602 0.36749905 0.55480511
0.28479103 0.52229753 0.19151471
0.31209435 0.50970857 0.36030611
0.19609125 0.56075397 0.15596696
0.13623189 0.59586718 0.27725904
0.59958694 0.58427153 0.32500169
0.62234568 0.50079879 0.45775377
0.63521312 0.71537399 0.32611504
0.68717324 0.76765601 0.45219350
0.39773994 0.47518187 0.40737058
0.34884351 0.45915572 0.57553616
0.47050321 0.55493920 0.36550978
0.58737208 0.37081242 0.44792052
0.59813954 0.38635929 0.64123596
0.60277402 0.25882548 0.32199009
0.20668168 0.49768000 0.38968569
0.22615576 0.57713874 0.35537217
0.25930504 0.54250737 0.16081630
0.26510444 0.37310765 0.34822340
0.30198271 0.37707672 0.25564714
0.24349292 0.37904274 0.23770495
0.11355092 0.46126911 0.18243540
0.12452555 0.43734713 0.29466883
0.16246338 0.41525465 0.20888341
0.17757511 0.58373568 0.11271972
0.10785304 0.58348087 0.30328535
0.38002166 0.55845502 0.27554261
0.36260295 0.59731187 0.42653406
0.47685714 0.42262322 0.41814719
0.45482306 0.45529289 0.26759260
0.34656787 0.37219061 0.44967142
0.41752792 0.38717806 0.52905883
0.31722407 0.47571380 0.56430781
0.36491619 0.48965930 0.61939721
0.49656071 0.56782767 0.32550649
0.47526168 0.57656328 0.42631130
0.63781070 0.64099698 0.55427879
0.67658118 0.62107037 0.46905763
0.61223986 0.62607251 0.30226469
0.54696290 0.57294695 0.55954771
0.52871930 0.54292376 0.45564284
0.53182445 0.63121095 0.47300914
0.59122225 0.82703767 0.45191983
0.59401592 0.78217632 0.55428375
0.55989381 0.75252705 0.46615441
0.64325185 0.75275831 0.28816270
0.68750942 0.80265270 0.49689563
0.64424357 0.41807163 0.33326346
0.67193658 0.40278808 0.48478162
0.52614245 0.28971197 0.39245639
0.55969940 0.36447935 0.28019767
0.52555701 0.41703393 0.56132679
0.54551761 0.29811460 0.56632599
0.60445103 0.43472599 0.65647025
0.62489759 0.35731818 0.65464127
0.62752274 0.27006574 0.27784613
0.61241482 0.22103551 0.36345529
position of ions in cartesian coordinates (Angst):
6.54876030 10.52599840 4.96788555
8.10803940 7.92252020 4.23618405
4.20192750 9.10138680 3.48717750
19.28156880 12.79978400 7.22139525
16.43760690 11.66062720 7.31068275
17.75919300 15.53213880 7.22018610
8.16672240 9.78654860 4.34129325
5.14813740 10.69546760 3.75329565
10.90794630 10.77314860 5.47931955
13.55531430 9.46670100 5.46394890
11.33701800 8.42263800 7.35254400
18.11704320 11.52626680 6.51498585
19.18752600 14.52621100 6.54696540
18.98402400 8.45902020 6.44919255
17.03518680 6.43409180 5.39247255
16.88328060 7.34998100 8.32207665
8.54373090 10.44595060 2.87272065
9.36283050 10.19417140 5.40459165
5.88273750 11.21507940 2.33950440
4.08695670 11.91734360 4.15888560
17.98760820 11.68543060 4.87502535
18.67037040 10.01597580 6.86630655
19.05639360 14.30747980 4.89172560
20.61519720 15.35312020 6.78290250
11.93219820 9.50363740 6.11055870
10.46530530 9.18311440 8.63304240
14.11509630 11.09878400 5.48264670
17.62116240 7.41624840 6.71880780
17.94418620 7.72718580 9.61853940
18.08322060 5.17650960 4.82985135
6.20045040 9.95360000 5.84528535
6.78467280 11.54277480 5.33058255
7.77915120 10.85014740 2.41224450
7.95313320 7.46215300 5.22335100
9.05948130 7.54153440 3.83470710
7.30478760 7.58085480 3.56557425
3.40652760 9.22538220 2.73653100
3.73576650 8.74694260 4.42003245
4.87390140 8.30509300 3.13325115
5.32725330 11.67471360 1.69079580
3.23559120 11.66961740 4.54928025
11.40064980 11.16910040 4.13313915
10.87808850 11.94623740 6.39801090
14.30571420 8.45246440 6.27220785
13.64469180 9.10585780 4.01388900
10.39703610 7.44381220 6.74507130
12.52583760 7.74356120 7.93588245
9.51672210 9.51427600 8.46461715
10.94748570 9.79318600 9.29095815
14.89682130 11.35655340 4.88259735
14.25785040 11.53126560 6.39466950
19.13432100 12.81993960 8.31418185
20.29743540 12.42140740 7.03586445
18.36719580 12.52145020 4.53397035
16.40888700 11.45893900 8.39321565
15.86157900 10.85847520 6.83464260
15.95473350 12.62421900 7.09513710
17.73666750 16.54075340 6.77879745
17.82047760 15.64352640 8.31425625
16.79681430 15.05054100 6.99231615
19.29755550 15.05516620 4.32244050
20.62528260 16.05305400 7.45343445
19.32730710 8.36143260 4.99895190
20.15809740 8.05576160 7.27172430
15.78427350 5.79423940 5.88684585
16.79098200 7.28958700 4.20296505
15.76671030 8.34067860 8.41990185
16.36552830 5.96229200 8.49488985
18.13353090 8.69451980 9.84705375
18.74692770 7.14636360 9.81961905
18.82568220 5.40131480 4.16769195
18.37244460 4.42071020 5.45182935
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1422 (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) : 0.1451694E+04 (-0.4423904E+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 = 15088.57092665
-Hartree energ DENC = -20603.38599902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40741935
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02805946
eigenvalues EBANDS = -1103.72049728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.69374244 eV
energy without entropy = 1451.72180189 energy(sigma->0) = 1451.70309559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223321E+04 (-0.1147314E+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 = 15088.57092665
-Hartree energ DENC = -20603.38599902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40741935
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05243699
eigenvalues EBANDS = -2327.12224890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.37248726 eV
energy without entropy = 228.32005027 energy(sigma->0) = 228.35500826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5897138E+03 (-0.5862606E+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 = 15088.57092665
-Hartree energ DENC = -20603.38599902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40741935
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02730605
eigenvalues EBANDS = -2916.81096747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.34136225 eV
energy without entropy = -361.36866830 energy(sigma->0) = -361.35046426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7159940E+02 (-0.7133210E+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 = 15088.57092665
-Hartree energ DENC = -20603.38599902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40741935
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03823292
eigenvalues EBANDS = -2988.42129395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.94076186 eV
energy without entropy = -432.97899478 energy(sigma->0) = -432.95350617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1617851E+01 (-0.1615212E+01)
number of electron 183.9999976 magnetization
augmentation part 8.2814430 magnetization
Broyden mixing:
rms(total) = 0.42645E+01 rms(broyden)= 0.42620E+01
rms(prec ) = 0.44240E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -20603.38599902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40741935
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03871386
eigenvalues EBANDS = -2990.03962552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.55861249 eV
energy without entropy = -434.59732635 energy(sigma->0) = -434.57151711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4579579E+02 (-0.1474275E+02)
number of electron 183.9999973 magnetization
augmentation part 6.3902027 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
1.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21031.33131570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.62992600
PAW double counting = 10137.79359885 -9992.30401973
entropy T*S EENTRO = 0.03439896
eigenvalues EBANDS = -2536.39804206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.76282143 eV
energy without entropy = -388.79722040 energy(sigma->0) = -388.77428776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3460797E+01 (-0.1299643E+01)
number of electron 183.9999972 magnetization
augmentation part 6.1003114 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21174.43695791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.80959912
PAW double counting = 15067.56212274 -14922.80347036
entropy T*S EENTRO = 0.01706700
eigenvalues EBANDS = -2397.26301728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.30202444 eV
energy without entropy = -385.31909144 energy(sigma->0) = -385.30771344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1461801E+01 (-0.1809433E+00)
number of electron 183.9999972 magnetization
augmentation part 6.1931752 magnetization
Broyden mixing:
rms(total) = 0.42581E+00 rms(broyden)= 0.42576E+00
rms(prec ) = 0.44506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
2.2881 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21248.57689331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78393167
PAW double counting = 17306.53792596 -17161.99444691
entropy T*S EENTRO = 0.04430764
eigenvalues EBANDS = -2325.44768047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84022317 eV
energy without entropy = -383.88453081 energy(sigma->0) = -383.85499238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5411070E+00 (-0.9805295E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1688605 magnetization
Broyden mixing:
rms(total) = 0.10389E+00 rms(broyden)= 0.10377E+00
rms(prec ) = 0.12355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
2.3146 1.0311 1.0311 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21333.74690268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95432180
PAW double counting = 18995.06202056 -18850.82453424
entropy T*S EENTRO = 0.02636628
eigenvalues EBANDS = -2243.58302016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29911618 eV
energy without entropy = -383.32548246 energy(sigma->0) = -383.30790494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5530715E-01 (-0.1640252E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1563817 magnetization
Broyden mixing:
rms(total) = 0.86546E-01 rms(broyden)= 0.86450E-01
rms(prec ) = 0.10403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
2.3042 1.1847 0.8735 0.8531 0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21352.33257591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44829275
PAW double counting = 19061.59837158 -18917.33402864
entropy T*S EENTRO = 0.03417744
eigenvalues EBANDS = -2225.47067850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24380903 eV
energy without entropy = -383.27798647 energy(sigma->0) = -383.25520151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2615090E-01 (-0.1324185E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1560160 magnetization
Broyden mixing:
rms(total) = 0.83004E-01 rms(broyden)= 0.82854E-01
rms(prec ) = 0.98312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
2.2286 1.4728 1.1508 1.1508 0.9176 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21361.82603365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60673229
PAW double counting = 19064.67283920 -18920.37319508
entropy T*S EENTRO = 0.04303090
eigenvalues EBANDS = -2216.15366404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21765813 eV
energy without entropy = -383.26068903 energy(sigma->0) = -383.23200176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.1354047E-01 (-0.7632829E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1557531 magnetization
Broyden mixing:
rms(total) = 0.10121E+00 rms(broyden)= 0.10100E+00
rms(prec ) = 0.11549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1389
2.0499 2.0499 1.0820 1.0820 0.6701 0.6701 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21378.06372276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85879866
PAW double counting = 19051.34659441 -18906.98621510
entropy T*S EENTRO = 0.03939198
eigenvalues EBANDS = -2200.21159711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20411766 eV
energy without entropy = -383.24350963 energy(sigma->0) = -383.21724832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2435362E-01 (-0.1586937E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1551456 magnetization
Broyden mixing:
rms(total) = 0.42715E-01 rms(broyden)= 0.42379E-01
rms(prec ) = 0.55775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
2.3638 2.3638 1.0960 1.0960 0.8028 0.8028 0.4105 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21386.37540753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99803709
PAW double counting = 19044.14661425 -18899.76835711
entropy T*S EENTRO = 0.04166081
eigenvalues EBANDS = -2192.03494380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17976404 eV
energy without entropy = -383.22142485 energy(sigma->0) = -383.19365098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.7155440E-02 (-0.4912675E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1512401 magnetization
Broyden mixing:
rms(total) = 0.45271E-01 rms(broyden)= 0.45172E-01
rms(prec ) = 0.55060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
2.6219 2.6219 1.1152 1.1152 0.9215 0.9215 0.8848 0.3684 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21401.90589758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25703998
PAW double counting = 19040.49759595 -18896.09153689
entropy T*S EENTRO = 0.04084425
eigenvalues EBANDS = -2176.78328657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17260860 eV
energy without entropy = -383.21345285 energy(sigma->0) = -383.18622335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1145217E-02 (-0.2799219E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1497121 magnetization
Broyden mixing:
rms(total) = 0.21650E-01 rms(broyden)= 0.21541E-01
rms(prec ) = 0.28613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2219
3.1053 2.5300 1.1481 1.1481 0.9494 0.9494 0.9987 0.6347 0.3777 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21415.20594059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43233431
PAW double counting = 19024.79700660 -18880.37256979
entropy T*S EENTRO = 0.04048123
eigenvalues EBANDS = -2163.67540740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17146338 eV
energy without entropy = -383.21194462 energy(sigma->0) = -383.18495713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5276526E-02 (-0.5362175E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1489287 magnetization
Broyden mixing:
rms(total) = 0.23908E-01 rms(broyden)= 0.23879E-01
rms(prec ) = 0.29384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
3.7410 2.4768 1.5030 1.1880 1.1880 0.9620 0.9620 0.9040 0.6201 0.3768
0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21423.21985221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51080108
PAW double counting = 19011.66391652 -18867.22816629
entropy T*S EENTRO = 0.04023671
eigenvalues EBANDS = -2155.75630796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17673991 eV
energy without entropy = -383.21697662 energy(sigma->0) = -383.19015215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1257354E-01 (-0.1025869E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1488462 magnetization
Broyden mixing:
rms(total) = 0.11601E-01 rms(broyden)= 0.11495E-01
rms(prec ) = 0.14429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
4.3317 2.4895 2.1627 1.1498 1.1498 0.9495 0.9495 0.9801 0.6864 0.6864
0.3769 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21435.19688956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59748777
PAW double counting = 18991.98716116 -18847.54406816
entropy T*S EENTRO = 0.04051369
eigenvalues EBANDS = -2143.88615060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18931345 eV
energy without entropy = -383.22982713 energy(sigma->0) = -383.20281801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7962527E-02 (-0.2775799E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1487256 magnetization
Broyden mixing:
rms(total) = 0.11331E-01 rms(broyden)= 0.11324E-01
rms(prec ) = 0.13071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
4.8263 2.4053 2.4053 1.0253 1.0253 1.1313 1.1313 1.0032 0.8238 0.8238
0.5747 0.3769 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21439.97352036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62245543
PAW double counting = 18986.47973548 -18842.03724518
entropy T*S EENTRO = 0.04032852
eigenvalues EBANDS = -2139.14166212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19727597 eV
energy without entropy = -383.23760450 energy(sigma->0) = -383.21071881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6582497E-02 (-0.7263981E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1483840 magnetization
Broyden mixing:
rms(total) = 0.78089E-02 rms(broyden)= 0.78074E-02
rms(prec ) = 0.91054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
5.5314 2.6732 2.5138 1.2038 1.2038 1.0791 1.0791 1.0798 0.8800 0.8800
0.7728 0.6190 0.3770 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21442.25767625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62790063
PAW double counting = 18990.43127905 -18845.98919557
entropy T*S EENTRO = 0.04024877
eigenvalues EBANDS = -2136.86904735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20385847 eV
energy without entropy = -383.24410724 energy(sigma->0) = -383.21727473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7027319E-02 (-0.4207944E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1481709 magnetization
Broyden mixing:
rms(total) = 0.37733E-02 rms(broyden)= 0.37652E-02
rms(prec ) = 0.46294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
6.4385 2.8722 2.3386 1.7212 1.1937 1.1937 1.0001 1.0001 0.9309 0.9309
0.8646 0.8646 0.6080 0.3769 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21444.30428424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62689957
PAW double counting = 18995.82033929 -18851.37822934
entropy T*S EENTRO = 0.04016238
eigenvalues EBANDS = -2134.82840570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21088579 eV
energy without entropy = -383.25104817 energy(sigma->0) = -383.22427325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5424309E-02 (-0.4214300E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1483254 magnetization
Broyden mixing:
rms(total) = 0.35745E-02 rms(broyden)= 0.35566E-02
rms(prec ) = 0.41788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
6.6771 3.2595 2.3524 1.9130 1.2297 1.2297 1.1550 1.1550 0.9226 0.9226
0.9111 0.8688 0.8688 0.6063 0.3769 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21445.23975877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61748176
PAW double counting = 18997.80100459 -18853.35672473
entropy T*S EENTRO = 0.04000014
eigenvalues EBANDS = -2133.89094533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21631010 eV
energy without entropy = -383.25631023 energy(sigma->0) = -383.22964348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3909236E-02 (-0.2498223E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1483070 magnetization
Broyden mixing:
rms(total) = 0.17190E-02 rms(broyden)= 0.17102E-02
rms(prec ) = 0.20797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
7.3329 3.7166 2.3082 2.3082 1.3322 1.3322 1.1165 1.1165 0.9199 0.9199
0.9829 0.9829 0.8657 0.8657 0.6092 0.3769 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21445.66463052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61238135
PAW double counting = 19000.93021789 -18856.48649852
entropy T*S EENTRO = 0.04004828
eigenvalues EBANDS = -2133.46437006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22021933 eV
energy without entropy = -383.26026762 energy(sigma->0) = -383.23356876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2035291E-02 (-0.1079292E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1481579 magnetization
Broyden mixing:
rms(total) = 0.10701E-02 rms(broyden)= 0.10692E-02
rms(prec ) = 0.13108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
7.6489 4.2302 2.4827 2.4827 1.3358 1.3358 1.2101 1.2101 0.9288 0.9288
1.0899 0.9417 0.9417 0.8645 0.8645 0.6083 0.3769 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21445.95183400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60969431
PAW double counting = 19001.79555157 -18857.35177267
entropy T*S EENTRO = 0.03999636
eigenvalues EBANDS = -2133.17652243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22225462 eV
energy without entropy = -383.26225098 energy(sigma->0) = -383.23558674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9711776E-03 (-0.3933656E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1481244 magnetization
Broyden mixing:
rms(total) = 0.57044E-03 rms(broyden)= 0.56692E-03
rms(prec ) = 0.71224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6919
8.0936 4.5289 2.5846 2.5846 1.4282 1.4282 1.2507 1.2507 1.1930 0.9220
0.9220 0.9944 0.9944 0.8863 0.8863 0.8354 0.3769 0.3769 0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21446.00748816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60760433
PAW double counting = 19001.61503697 -18857.17121855
entropy T*S EENTRO = 0.03995811
eigenvalues EBANDS = -2133.11975076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22322580 eV
energy without entropy = -383.26318391 energy(sigma->0) = -383.23654517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4753386E-03 (-0.1255670E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1481371 magnetization
Broyden mixing:
rms(total) = 0.49702E-03 rms(broyden)= 0.49651E-03
rms(prec ) = 0.59114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7485
8.3838 5.0872 2.7037 2.7037 1.8740 1.4933 1.2946 1.2946 0.9294 0.9294
1.1255 1.1255 0.9499 0.9499 0.9428 0.9428 0.8767 0.3769 0.3769 0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21446.05482153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60687144
PAW double counting = 19000.79763170 -18856.35373250
entropy T*S EENTRO = 0.03995044
eigenvalues EBANDS = -2133.07223294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22370114 eV
energy without entropy = -383.26365158 energy(sigma->0) = -383.23701795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3200589E-03 (-0.1678498E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1481720 magnetization
Broyden mixing:
rms(total) = 0.23040E-03 rms(broyden)= 0.22922E-03
rms(prec ) = 0.28359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7490
8.4547 5.3841 2.9012 2.5850 1.8781 1.8781 1.2486 1.2486 0.9267 0.9267
1.1487 1.0662 1.0662 0.9606 0.9606 0.9841 0.8747 0.8747 0.3769 0.3769
0.6084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21446.08140247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60661933
PAW double counting = 19000.32950618 -18855.88572480
entropy T*S EENTRO = 0.03995029
eigenvalues EBANDS = -2133.04560197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22402120 eV
energy without entropy = -383.26397149 energy(sigma->0) = -383.23733796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8172949E-04 (-0.2045443E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1481442 magnetization
Broyden mixing:
rms(total) = 0.16039E-03 rms(broyden)= 0.16030E-03
rms(prec ) = 0.20134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8003
8.5546 5.8097 3.4300 2.5761 2.2703 1.8428 1.3340 1.3340 1.2679 1.2679
0.3769 0.3769 0.9253 0.9253 1.0648 1.0648 0.9629 0.9629 0.6084 0.8924
0.8924 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21446.09689100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60697722
PAW double counting = 19000.50037707 -18856.05672767
entropy T*S EENTRO = 0.03994032
eigenvalues EBANDS = -2133.03041111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22410293 eV
energy without entropy = -383.26404324 energy(sigma->0) = -383.23741637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8121558E-04 (-0.3279268E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1481253 magnetization
Broyden mixing:
rms(total) = 0.16436E-03 rms(broyden)= 0.16428E-03
rms(prec ) = 0.18124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7753
8.5837 6.0970 3.5025 2.4420 2.4420 1.5928 1.5928 1.1729 1.1729 0.3769
0.3769 1.1620 1.1620 0.9238 0.9238 1.2191 0.9420 0.9420 0.6084 0.9390
0.9390 0.8591 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21446.11214170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60707447
PAW double counting = 19000.44885247 -18856.00523254
entropy T*S EENTRO = 0.03993189
eigenvalues EBANDS = -2133.01530099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22418414 eV
energy without entropy = -383.26411604 energy(sigma->0) = -383.23749477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9868378E-05 (-0.7613653E-07)
number of electron 183.9999971 magnetization
augmentation part 6.1481253 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57092665
-Hartree energ DENC = -21446.11295697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60699365
PAW double counting = 19000.40214883 -18855.95849833
entropy T*S EENTRO = 0.03993393
eigenvalues EBANDS = -2133.01444737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22419401 eV
energy without entropy = -383.26412794 energy(sigma->0) = -383.23750532
--------------------------------------------------------------------------------------------------------
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 -57.5394 2 -57.3731 3 -57.9372 4 -57.6653 5 -57.5094
6 -58.0533 7 -93.0060 8 -93.4857 9 -92.9691 10 -92.7254
11 -92.6926 12 -93.1953 13 -93.6110 14 -93.1590 15 -92.7791
16 -92.8728 17 -79.3160 18 -79.6352 19 -80.3944 20 -80.2106
21 -79.6543 22 -79.8686 23 -80.5485 24 -80.3116 25 -71.8951
26 -72.1476 27 -72.1380 28 -71.9363 29 -72.4042 30 -72.2174
31 -41.6560 32 -41.5611 33 -43.3697 34 -41.1701 35 -41.1245
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66 -39.8315 67 -39.7564 68 -39.8682 69 -43.1677 70 -43.1792
71 -42.9200 72 -42.9335
E-fermi : -5.1092 XC(G=0): -1.0262 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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128 1.1454 0.00000
129 1.1630 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
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0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.100 0.202 -0.036 0.015 0.031 -0.006
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------------------------ 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 4871.11391 4476.94677 5740.49753 701.54579 -469.94372 1268.57424
Hartree 6832.70999 6608.80693 8004.59648 604.31989 -396.98228 1217.75486
E(xc) -724.06324 -724.51872 -724.30166 0.24178 -0.29446 -0.00930
Local -13693.83032-13075.01495-15714.23423 -1299.31859 845.24551 -2488.96352
n-local -65.91505 -62.25462 -63.95031 -0.28187 -0.33430 -1.64915
augment 10.91334 10.15400 10.03660 -0.34587 1.45896 -0.00943
Kinetic 2748.59904 2743.20126 2724.19112 -4.90477 21.20066 6.37540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7095803 -9.9165828 -10.4017220 1.2563552 0.3503797 2.0731034
in kB -1.3724572 -1.7653471 -1.8517115 0.2236560 0.0623745 0.3690533
external PRESSURE = -1.6631719 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54876 10.52600 4.96789 -0.015349 0.007690 0.001638
8.10804 7.92252 4.23618 -0.003730 -0.005245 0.000157
4.20193 9.10139 3.48718 0.000664 0.002857 -0.001585
19.28157 12.79978 7.22140 0.094097 -0.003031 -0.014073
16.43761 11.66063 7.31068 0.222256 -0.247939 0.125353
17.75919 15.53214 7.22019 0.004723 0.004185 0.000907
8.16672 9.78655 4.34129 -0.016044 -0.011767 -0.018014
5.14814 10.69547 3.75330 -0.005473 0.030723 0.004883
10.90795 10.77315 5.47932 -0.018311 -0.071355 0.009004
13.55531 9.46670 5.46395 -0.279648 -0.017640 -0.219517
11.33702 8.42264 7.35254 -0.053293 0.040825 0.058342
18.11704 11.52627 6.51499 -0.187968 -0.027801 0.314217
19.18753 14.52621 6.54697 0.067175 0.050733 0.025022
18.98402 8.45902 6.44919 -0.062266 -0.068477 -0.028562
17.03519 6.43409 5.39247 0.083774 -0.192465 -0.020720
16.88328 7.34998 8.32208 -0.176901 0.010968 -0.311144
8.54373 10.44595 2.87272 0.008236 -0.016526 -0.008352
9.36283 10.19417 5.40459 -0.016197 0.042939 0.013475
5.88274 11.21508 2.33950 -0.002547 -0.003376 0.016634
4.08696 11.91734 4.15889 0.010356 -0.012140 -0.001074
17.98761 11.68543 4.87503 -0.035728 -0.042213 -0.021008
18.67037 10.01598 6.86631 0.078865 0.081944 0.006136
19.05639 14.30748 4.89173 -0.000732 -0.004436 -0.025810
20.61520 15.35312 6.78290 0.006269 0.053132 -0.003361
11.93220 9.50364 6.11056 0.228066 0.023289 -0.173276
10.46531 9.18311 8.63304 -0.023050 0.005467 0.016104
14.11510 11.09878 5.48265 -0.165276 0.051507 0.046337
17.62116 7.41625 6.71881 0.060020 0.109289 0.237646
17.94419 7.72719 9.61854 -0.113282 -0.036621 -0.028747
18.08322 5.17651 4.82985 0.045652 -0.008012 0.011017
6.20045 9.95360 5.84529 0.003115 0.005942 -0.007776
6.78467 11.54277 5.33058 0.000173 -0.008159 -0.006782
7.77915 10.85015 2.41224 -0.013182 0.005827 -0.012616
7.95313 7.46215 5.22335 -0.002476 -0.003624 0.005631
9.05948 7.54153 3.83471 0.000286 0.000039 0.001639
7.30479 7.58085 3.56557 -0.000842 -0.000226 0.000143
3.40653 9.22538 2.73653 -0.004062 0.001408 -0.004599
3.73577 8.74694 4.42003 -0.001299 0.002706 0.001972
4.87390 8.30509 3.13325 0.000109 -0.005160 -0.001092
5.32725 11.67471 1.69080 -0.014009 0.010099 -0.009712
3.23559 11.66962 4.54928 -0.008806 -0.011148 0.007507
11.40065 11.16910 4.13314 -0.024243 -0.002246 -0.020148
10.87809 11.94624 6.39801 -0.000446 0.026884 0.013035
14.30571 8.45246 6.27221 0.021563 0.048649 -0.021364
13.64469 9.10586 4.01389 -0.073329 -0.128395 0.058155
10.39704 7.44381 6.74507 -0.053428 -0.075771 0.008345
12.52584 7.74356 7.93588 0.018103 -0.022107 0.015201
9.51672 9.51428 8.46462 0.049740 -0.012368 0.015884
10.94749 9.79319 9.29096 -0.032019 -0.021064 -0.028964
14.89682 11.35655 4.88260 -0.002926 -0.005521 -0.158971
14.25785 11.53127 6.39467 -0.231582 0.048534 -0.144952
19.13432 12.81994 8.31418 0.053475 0.007763 0.007344
20.29744 12.42141 7.03586 0.202647 0.067308 0.029973
18.36720 12.52145 4.53397 -0.002065 0.065811 -0.036074
16.40889 11.45894 8.39322 0.187567 0.159802 -0.038573
15.86158 10.85848 6.83464 -0.019851 0.000040 0.130973
15.95473 12.62422 7.09514 -0.016245 0.014932 0.064661
17.73667 16.54075 6.77880 0.003961 -0.006118 0.000638
17.82048 15.64353 8.31426 0.004827 -0.001407 -0.003035
16.79681 15.05054 6.99232 -0.010315 -0.005094 -0.001103
19.29756 15.05517 4.32244 -0.001838 0.002404 -0.014072
20.62528 16.05305 7.45343 0.002877 0.001596 -0.012375
19.32731 8.36143 4.99895 0.016135 -0.006812 -0.022718
20.15810 8.05576 7.27172 0.031292 -0.024042 0.023213
15.78427 5.79424 5.88685 -0.024167 -0.002845 0.010294
16.79098 7.28959 4.20297 -0.014836 0.053011 -0.060885
15.76671 8.34068 8.41990 0.068986 -0.045766 0.036159
16.36553 5.96229 8.49489 0.016244 -0.007043 0.030216
18.13353 8.69452 9.84705 0.037677 0.206039 0.071716
18.74693 7.14636 9.81962 0.220536 -0.147982 0.075046
18.82568 5.40131 4.16769 -0.080524 -0.027857 0.072940
18.37244 4.42071 5.45183 -0.041185 0.095459 -0.086502
-----------------------------------------------------------------------------------
total drift: -0.032574 -0.014433 -0.013278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2241940123 eV
energy without entropy= -383.2641279390 energy(sigma->0) = -383.23750532
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.502 0.013 2.189
5 0.674 1.514 0.017 2.205
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.317 1.947
9 0.678 0.961 0.266 1.905
10 0.680 0.985 0.237 1.902
11 0.680 0.985 0.237 1.902
12 0.667 0.970 0.342 1.978
13 0.672 0.961 0.319 1.953
14 0.674 0.967 0.276 1.917
15 0.679 0.982 0.237 1.898
16 0.680 0.979 0.235 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.950 0.010 4.204
22 1.234 2.979 0.005 4.218
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.974 2.196 0.006 3.176
26 0.963 2.233 0.014 3.211
27 0.972 2.230 0.015 3.216
28 0.974 2.194 0.006 3.175
29 0.963 2.245 0.014 3.222
30 0.963 2.230 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.162
54 0.148 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.162 0.002 0.000 0.165
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.81 3.04 91.98
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 676.709
User time (sec): 609.892
System time (sec): 66.816
Elapsed time (sec): 679.401
Maximum memory used (kb): 1292032.
Average memory used (kb): N/A
Minor page faults: 373658
Major page faults: 0
Voluntary context switches: 11816