iterations/neb0_image09_iter66_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 11:48:54
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 0.226 0.524 0.348- 31 1.10 32 1.10 8 1.83 7 1.84
2 0.281 0.394 0.302- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.151 0.453 0.250- 37 1.10 39 1.10 38 1.10 8 1.86
4 0.665 0.654 0.465- 53 1.08 52 1.10 13 1.95 12 2.03
5 0.583 0.577 0.559- 57 1.07 55 1.09 56 1.14 12 1.99
6 0.586 0.773 0.462- 59 1.10 60 1.10 58 1.10 13 1.92
7 0.278 0.486 0.307- 17 1.66 18 1.68 1 1.84 2 1.86
8 0.181 0.534 0.267- 20 1.66 19 1.68 1 1.83 3 1.86
9 0.364 0.532 0.383- 43 1.40 18 1.65 25 1.77
10 0.439 0.465 0.317- 44 1.48 45 1.70 27 1.75 25 1.90
11 0.383 0.411 0.504- 46 1.43 47 1.47 26 1.74 25 1.84
12 0.619 0.580 0.448- 22 1.72 21 1.73 5 1.99 4 2.03
13 0.640 0.736 0.415- 24 1.64 23 1.66 6 1.92 4 1.95
14 0.628 0.422 0.413- 64 1.46 63 1.49 22 1.62 28 1.78
15 0.558 0.326 0.344- 66 1.49 65 1.50 30 1.74 28 1.78
16 0.555 0.369 0.541- 67 1.49 68 1.51 29 1.72 28 1.77
17 0.294 0.515 0.209- 33 0.98 7 1.66
18 0.310 0.517 0.390- 9 1.65 7 1.68
19 0.207 0.561 0.175- 40 0.97 8 1.68
20 0.145 0.594 0.297- 41 0.97 8 1.66
21 0.580 0.597 0.366- 54 1.00 12 1.73
22 0.639 0.499 0.437- 14 1.62 12 1.72
23 0.630 0.721 0.308- 61 0.96 13 1.66
24 0.677 0.795 0.423- 62 0.96 13 1.64
25 0.391 0.454 0.397- 9 1.77 11 1.84 10 1.90
26 0.359 0.457 0.590- 48 1.01 49 1.01 11 1.74
27 0.423 0.537 0.259- 50 1.06 10 1.75
28 0.578 0.378 0.432- 16 1.77 14 1.78 15 1.78
29 0.592 0.385 0.625- 70 1.00 69 1.01 16 1.72
30 0.591 0.262 0.304- 72 1.02 71 1.02 15 1.74
31 0.217 0.496 0.408- 1 1.10
32 0.238 0.574 0.371- 1 1.10
33 0.271 0.541 0.177- 17 0.98
34 0.276 0.371 0.367- 2 1.10
35 0.313 0.375 0.275- 2 1.10
36 0.255 0.376 0.256- 2 1.10
37 0.125 0.459 0.200- 3 1.10
38 0.136 0.436 0.313- 3 1.10
39 0.174 0.413 0.227- 3 1.10
40 0.188 0.583 0.131- 19 0.97
41 0.118 0.579 0.325- 20 0.97
42 0.370 0.559 0.273-
43 0.376 0.585 0.440- 9 1.40
44 0.480 0.470 0.373- 10 1.48
45 0.439 0.393 0.257- 10 1.70
46 0.353 0.357 0.487- 11 1.43
47 0.426 0.388 0.541- 11 1.47
48 0.328 0.473 0.587- 26 1.01
49 0.376 0.485 0.635- 26 1.01
50 0.438 0.578 0.293- 27 1.06
51 0.358 0.614 0.268-
52 0.660 0.656 0.538- 4 1.10
53 0.701 0.658 0.470- 4 1.08
54 0.588 0.621 0.310- 21 1.00
55 0.596 0.617 0.600- 5 1.09
56 0.588 0.533 0.608- 5 1.14
57 0.550 0.575 0.533- 5 1.07
58 0.583 0.823 0.432- 6 1.10
59 0.584 0.782 0.534- 6 1.10
60 0.554 0.750 0.445- 6 1.10
61 0.631 0.756 0.264- 23 0.96
62 0.680 0.818 0.479- 24 0.96
63 0.633 0.415 0.315- 14 1.49
64 0.665 0.392 0.465- 14 1.46
65 0.516 0.292 0.376- 15 1.50
66 0.548 0.367 0.264- 15 1.49
67 0.519 0.418 0.561- 16 1.49
68 0.536 0.299 0.548- 16 1.51
69 0.594 0.433 0.643- 29 1.01
70 0.620 0.359 0.641- 29 1.00
71 0.615 0.272 0.258- 30 1.02
72 0.600 0.221 0.341- 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)
0.226094710 0.524301990 0.347946950
0.281308940 0.393662610 0.301795170
0.151114410 0.452931920 0.249709160
0.664707110 0.653835850 0.465368110
0.583332520 0.576655720 0.558982280
0.585704560 0.773188910 0.462224880
0.278151600 0.486445740 0.307131370
0.180854970 0.533722050 0.267484550
0.363925850 0.532426190 0.382790820
0.438975790 0.464797240 0.317130730
0.382907360 0.410890680 0.504469570
0.619314360 0.579972870 0.447713430
0.639828350 0.735688400 0.415406310
0.628479510 0.421778190 0.413150990
0.557617640 0.325893830 0.344452730
0.555054640 0.368569270 0.540546930
0.293902750 0.515374710 0.208621210
0.310001710 0.516667730 0.390207160
0.206715800 0.561424960 0.175497390
0.145490750 0.593814740 0.296818710
0.580179270 0.597405190 0.366360060
0.638520640 0.499472230 0.437459260
0.629846940 0.720976960 0.308241170
0.677255640 0.794895540 0.422938390
0.390574810 0.454444580 0.397250940
0.359233860 0.457133210 0.590448350
0.423056050 0.536725420 0.258539630
0.577806820 0.378132930 0.432071350
0.592259840 0.384651300 0.625472800
0.590934080 0.261715720 0.303623600
0.217042550 0.495641300 0.407733460
0.237701090 0.573677530 0.370869120
0.270920100 0.540908520 0.177067330
0.276158310 0.370508870 0.367453030
0.313299020 0.375342710 0.275282900
0.255041160 0.375543040 0.256360300
0.124568500 0.458853750 0.199756410
0.135871510 0.436298280 0.312742280
0.173557810 0.412742670 0.227171280
0.188195160 0.582909580 0.131110120
0.118187460 0.578905440 0.324525230
0.369880330 0.559016900 0.273118860
0.376198080 0.584978250 0.439692810
0.479556130 0.470118250 0.373203000
0.439355800 0.392658750 0.256761650
0.352741560 0.356839410 0.487400050
0.425818510 0.387852700 0.541348810
0.327564070 0.473305670 0.586800930
0.376070150 0.485010450 0.635299930
0.437634120 0.577577610 0.292912520
0.357805220 0.613547490 0.268059180
0.659550010 0.656213610 0.537981920
0.700616480 0.658118600 0.470242040
0.588134680 0.620879730 0.309868210
0.596460080 0.617043150 0.599701200
0.587991300 0.533260570 0.607683130
0.550288480 0.574958500 0.532809500
0.582931770 0.823090480 0.432017560
0.584416560 0.782152040 0.534196350
0.553738710 0.749637160 0.445411640
0.630878560 0.756016470 0.264112840
0.679677880 0.817934580 0.479099420
0.633396320 0.414841940 0.314653060
0.664538880 0.391858710 0.464646010
0.516046210 0.291807030 0.375629330
0.548225310 0.367132080 0.263794810
0.519202010 0.417894980 0.561250750
0.536013340 0.298965940 0.548202940
0.594374880 0.433095730 0.643385090
0.619793270 0.359169370 0.641375440
0.615240350 0.271932940 0.258177020
0.599844890 0.221465760 0.341046460
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)
0.22609471 0.52430199 0.34794695
0.28130894 0.39366261 0.30179517
0.15111441 0.45293192 0.24970916
0.66470711 0.65383585 0.46536811
0.58333252 0.57665572 0.55898228
0.58570456 0.77318891 0.46222488
0.27815160 0.48644574 0.30713137
0.18085497 0.53372205 0.26748455
0.36392585 0.53242619 0.38279082
0.43897579 0.46479724 0.31713073
0.38290736 0.41089068 0.50446957
0.61931436 0.57997287 0.44771343
0.63982835 0.73568840 0.41540631
0.62847951 0.42177819 0.41315099
0.55761764 0.32589383 0.34445273
0.55505464 0.36856927 0.54054693
0.29390275 0.51537471 0.20862121
0.31000171 0.51666773 0.39020716
0.20671580 0.56142496 0.17549739
0.14549075 0.59381474 0.29681871
0.58017927 0.59740519 0.36636006
0.63852064 0.49947223 0.43745926
0.62984694 0.72097696 0.30824117
0.67725564 0.79489554 0.42293839
0.39057481 0.45444458 0.39725094
0.35923386 0.45713321 0.59044835
0.42305605 0.53672542 0.25853963
0.57780682 0.37813293 0.43207135
0.59225984 0.38465130 0.62547280
0.59093408 0.26171572 0.30362360
0.21704255 0.49564130 0.40773346
0.23770109 0.57367753 0.37086912
0.27092010 0.54090852 0.17706733
0.27615831 0.37050887 0.36745303
0.31329902 0.37534271 0.27528290
0.25504116 0.37554304 0.25636030
0.12456850 0.45885375 0.19975641
0.13587151 0.43629828 0.31274228
0.17355781 0.41274267 0.22717128
0.18819516 0.58290958 0.13111012
0.11818746 0.57890544 0.32452523
0.36988033 0.55901690 0.27311886
0.37619808 0.58497825 0.43969281
0.47955613 0.47011825 0.37320300
0.43935580 0.39265875 0.25676165
0.35274156 0.35683941 0.48740005
0.42581851 0.38785270 0.54134881
0.32756407 0.47330567 0.58680093
0.37607015 0.48501045 0.63529993
0.43763412 0.57757761 0.29291252
0.35780522 0.61354749 0.26805918
0.65955001 0.65621361 0.53798192
0.70061648 0.65811860 0.47024204
0.58813468 0.62087973 0.30986821
0.59646008 0.61704315 0.59970120
0.58799130 0.53326057 0.60768313
0.55028848 0.57495850 0.53280950
0.58293177 0.82309048 0.43201756
0.58441656 0.78215204 0.53419635
0.55373871 0.74963716 0.44541164
0.63087856 0.75601647 0.26411284
0.67967788 0.81793458 0.47909942
0.63339632 0.41484194 0.31465306
0.66453888 0.39185871 0.46464601
0.51604621 0.29180703 0.37562933
0.54822531 0.36713208 0.26379481
0.51920201 0.41789498 0.56125075
0.53601334 0.29896594 0.54820294
0.59437488 0.43309573 0.64338509
0.61979327 0.35916937 0.64137544
0.61524035 0.27193294 0.25817702
0.59984489 0.22146576 0.34104646
position of ions in cartesian coordinates (Angst):
6.78284130 10.48603980 5.21920425
8.43926820 7.87325220 4.52692755
4.53343230 9.05863840 3.74563740
19.94121330 13.07671700 6.98052165
17.49997560 11.53311440 8.38473420
17.57113680 15.46377820 6.93337320
8.34454800 9.72891480 4.60697055
5.42564910 10.67444100 4.01226825
10.91777550 10.64852380 5.74186230
13.16927370 9.29594480 4.75696095
11.48722080 8.21781360 7.56704355
18.57943080 11.59945740 6.71570145
19.19485050 14.71376800 6.23109465
18.85438530 8.43556380 6.19726485
16.72852920 6.51787660 5.16679095
16.65163920 7.37138540 8.10820395
8.81708250 10.30749420 3.12931815
9.30005130 10.33335460 5.85310740
6.20147400 11.22849920 2.63246085
4.36472250 11.87629480 4.45228065
17.40537810 11.94810380 5.49540090
19.15561920 9.98944460 6.56188890
18.89540820 14.41953920 4.62361755
20.31766920 15.89791080 6.34407585
11.71724430 9.08889160 5.95876410
10.77701580 9.14266420 8.85672525
12.69168150 10.73450840 3.87809445
17.33420460 7.56265860 6.48107025
17.76779520 7.69302600 9.38209200
17.72802240 5.23431440 4.55435400
6.51127650 9.91282600 6.11600190
7.13103270 11.47355060 5.56303680
8.12760300 10.81817040 2.65600995
8.28474930 7.41017740 5.51179545
9.39897060 7.50685420 4.12924350
7.65123480 7.51086080 3.84540450
3.73705500 9.17707500 2.99634615
4.07614530 8.72596560 4.69113420
5.20673430 8.25485340 3.40756920
5.64585480 11.65819160 1.96665180
3.54562380 11.57810880 4.86787845
11.09640990 11.18033800 4.09678290
11.28594240 11.69956500 6.59539215
14.38668390 9.40236500 5.59804500
13.18067400 7.85317500 3.85142475
10.58224680 7.13678820 7.31100075
12.77455530 7.75705400 8.12023215
9.82692210 9.46611340 8.80201395
11.28210450 9.70020900 9.52949895
13.12902360 11.55155220 4.39368780
10.73415660 12.27094980 4.02088770
19.78650030 13.12427220 8.06972880
21.01849440 13.16237200 7.05363060
17.64404040 12.41759460 4.64802315
17.89380240 12.34086300 8.99551800
17.63973900 10.66521140 9.11524695
16.50865440 11.49917000 7.99214250
17.48795310 16.46180960 6.48026340
17.53249680 15.64304080 8.01294525
16.61216130 14.99274320 6.68117460
18.92635680 15.12032940 3.96169260
20.39033640 16.35869160 7.18649130
19.00188960 8.29683880 4.71979590
19.93616640 7.83717420 6.96969015
15.48138630 5.83614060 5.63443995
16.44675930 7.34264160 3.95692215
15.57606030 8.35789960 8.41876125
16.08040020 5.97931880 8.22304410
17.83124640 8.66191460 9.65077635
18.59379810 7.18338740 9.62063160
18.45721050 5.43865880 3.87265530
17.99534670 4.42931520 5.11569690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2396
Maximum index for augmentation-charges 1424 (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) : 0.1431533E+04 (-0.4406365E+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 = 14841.34609013
-Hartree energ DENC = -20387.25385432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.29864958
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04224342
eigenvalues EBANDS = -1090.66526996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1431.53332420 eV
energy without entropy = 1431.57556762 energy(sigma->0) = 1431.54740534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1205090E+04 (-0.1130790E+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 = 14841.34609013
-Hartree energ DENC = -20387.25385432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.29864958
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05811175
eigenvalues EBANDS = -2295.85561205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.44333728 eV
energy without entropy = 226.38522553 energy(sigma->0) = 226.42396670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5868982E+03 (-0.5826758E+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 = 14841.34609013
-Hartree energ DENC = -20387.25385432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.29864958
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2882.70729558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.45486218 eV
energy without entropy = -360.46645799 energy(sigma->0) = -360.45872745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6514123E+02 (-0.6477624E+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 = 14841.34609013
-Hartree energ DENC = -20387.25385432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.29864958
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160142
eigenvalues EBANDS = -2947.84853461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.59609560 eV
energy without entropy = -425.60769703 energy(sigma->0) = -425.59996275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1461244E+01 (-0.1457659E+01)
number of electron 184.0000249 magnetization
augmentation part 8.2326474 magnetization
Broyden mixing:
rms(total) = 0.41865E+01 rms(broyden)= 0.41840E+01
rms(prec ) = 0.43503E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -20387.25385432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.29864958
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160282
eigenvalues EBANDS = -2949.30978032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.05733992 eV
energy without entropy = -427.06894274 energy(sigma->0) = -427.06120753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4515669E+02 (-0.1569113E+02)
number of electron 184.0000207 magnetization
augmentation part 6.2004682 magnetization
Broyden mixing:
rms(total) = 0.20569E+01 rms(broyden)= 0.20559E+01
rms(prec ) = 0.20944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
1.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -20810.31089618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.35633135
PAW double counting = 9850.28255354 -9704.55601634
entropy T*S EENTRO = 0.01160528
eigenvalues EBANDS = -2501.27202212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90064875 eV
energy without entropy = -381.91225403 energy(sigma->0) = -381.90451717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3233537E+01 (-0.1259339E+01)
number of electron 184.0000209 magnetization
augmentation part 6.0150140 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.10643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
1.2488 1.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -20927.72937411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.18282421
PAW double counting = 14114.48692371 -13969.20083050
entropy T*S EENTRO = 0.04173744
eigenvalues EBANDS = -2387.03618851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.66711203 eV
energy without entropy = -378.70884947 energy(sigma->0) = -378.68102451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1498850E+01 (-0.2049957E+00)
number of electron 184.0000209 magnetization
augmentation part 6.0549791 magnetization
Broyden mixing:
rms(total) = 0.42929E+00 rms(broyden)= 0.42924E+00
rms(prec ) = 0.44732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
2.2149 1.0658 1.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21010.04561794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.64108595
PAW double counting = 16389.23240524 -16244.18818392
entropy T*S EENTRO = 0.03397327
eigenvalues EBANDS = -2307.42972006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.16826174 eV
energy without entropy = -377.20223501 energy(sigma->0) = -377.17958616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5339338E+00 (-0.5732933E-01)
number of electron 184.0000208 magnetization
augmentation part 6.0423814 magnetization
Broyden mixing:
rms(total) = 0.10020E+00 rms(broyden)= 0.10015E+00
rms(prec ) = 0.11955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
2.2502 1.0252 1.0252 1.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21087.67523022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.45106248
PAW double counting = 17818.26023880 -17673.42568425
entropy T*S EENTRO = 0.02915576
eigenvalues EBANDS = -2232.86166621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.63432791 eV
energy without entropy = -376.66348368 energy(sigma->0) = -376.64404650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6844381E-01 (-0.9708382E-02)
number of electron 184.0000208 magnetization
augmentation part 6.0333084 magnetization
Broyden mixing:
rms(total) = 0.65548E-01 rms(broyden)= 0.65528E-01
rms(prec ) = 0.82137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
2.2046 0.9179 1.1104 1.1104 1.6494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21112.59821959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.12469942
PAW double counting = 17870.66813639 -17725.80338651
entropy T*S EENTRO = 0.03289859
eigenvalues EBANDS = -2208.57780813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56588410 eV
energy without entropy = -376.59878269 energy(sigma->0) = -376.57685030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3243371E-01 (-0.2697549E-02)
number of electron 184.0000208 magnetization
augmentation part 6.0298464 magnetization
Broyden mixing:
rms(total) = 0.39503E-01 rms(broyden)= 0.39485E-01
rms(prec ) = 0.55211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
2.2991 2.2991 0.9170 0.9170 1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21132.49035474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.50227593
PAW double counting = 17866.17130562 -17721.24973850
entropy T*S EENTRO = 0.03090366
eigenvalues EBANDS = -2189.08563809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.53345039 eV
energy without entropy = -376.56435405 energy(sigma->0) = -376.54375161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1486600E-01 (-0.1978911E-02)
number of electron 184.0000208 magnetization
augmentation part 6.0296371 magnetization
Broyden mixing:
rms(total) = 0.26974E-01 rms(broyden)= 0.26940E-01
rms(prec ) = 0.39535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
2.4796 2.4796 1.1013 1.1013 0.9696 0.9696 0.6042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21150.47546425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.78703669
PAW double counting = 17835.57255175 -17690.60877717
entropy T*S EENTRO = 0.03006640
eigenvalues EBANDS = -2171.41179354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51858439 eV
energy without entropy = -376.54865079 energy(sigma->0) = -376.52860653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3085638E-02 (-0.9475436E-03)
number of electron 184.0000208 magnetization
augmentation part 6.0298422 magnetization
Broyden mixing:
rms(total) = 0.17754E-01 rms(broyden)= 0.17748E-01
rms(prec ) = 0.28744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
2.6584 2.6584 1.1982 1.1982 0.9285 0.9285 0.9951 0.7056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21160.88595171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.93423959
PAW double counting = 17821.00211186 -17676.02188761
entropy T*S EENTRO = 0.03029086
eigenvalues EBANDS = -2161.16209747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51549875 eV
energy without entropy = -376.54578961 energy(sigma->0) = -376.52559571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6657244E-02 (-0.1067406E-02)
number of electron 184.0000208 magnetization
augmentation part 6.0272129 magnetization
Broyden mixing:
rms(total) = 0.22709E-01 rms(broyden)= 0.22663E-01
rms(prec ) = 0.28657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
3.3294 2.4702 1.2584 1.2584 1.0954 1.0954 0.9540 0.7172 0.7172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21174.91627392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.09277415
PAW double counting = 17802.16552670 -17657.16927852
entropy T*S EENTRO = 0.02822747
eigenvalues EBANDS = -2147.31092760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.52215600 eV
energy without entropy = -376.55038346 energy(sigma->0) = -376.53156515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6521120E-02 (-0.1177424E-02)
number of electron 184.0000208 magnetization
augmentation part 6.0283473 magnetization
Broyden mixing:
rms(total) = 0.13982E-01 rms(broyden)= 0.13912E-01
rms(prec ) = 0.18152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
3.6561 2.5260 1.9651 1.0420 1.0420 1.1422 1.0224 1.0224 0.6411 0.6411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21183.84243259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.17529084
PAW double counting = 17792.19449453 -17647.18853978
entropy T*S EENTRO = 0.02955089
eigenvalues EBANDS = -2138.48483673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.52867712 eV
energy without entropy = -376.55822801 energy(sigma->0) = -376.53852742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1131395E-01 (-0.4014627E-03)
number of electron 184.0000208 magnetization
augmentation part 6.0269227 magnetization
Broyden mixing:
rms(total) = 0.51318E-02 rms(broyden)= 0.51128E-02
rms(prec ) = 0.81896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6204
5.2312 2.5258 2.4140 1.0896 1.0896 1.1884 1.0367 1.0367 0.9287 0.6416
0.6416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21191.66771970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.22214041
PAW double counting = 17790.31970121 -17645.31398138
entropy T*S EENTRO = 0.02886957
eigenvalues EBANDS = -2130.71679691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.53999107 eV
energy without entropy = -376.56886065 energy(sigma->0) = -376.54961426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7602111E-02 (-0.1872774E-03)
number of electron 184.0000208 magnetization
augmentation part 6.0271088 magnetization
Broyden mixing:
rms(total) = 0.42814E-02 rms(broyden)= 0.42790E-02
rms(prec ) = 0.56950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6091
5.7005 2.6018 2.4381 1.1288 1.1288 1.0116 1.0116 1.0478 0.9788 0.9788
0.6416 0.6416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21197.31930314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.25306786
PAW double counting = 17789.63453090 -17644.62526536
entropy T*S EENTRO = 0.02884098
eigenvalues EBANDS = -2125.10726015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.54759318 eV
energy without entropy = -376.57643416 energy(sigma->0) = -376.55720684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5836608E-02 (-0.5630907E-04)
number of electron 184.0000208 magnetization
augmentation part 6.0272745 magnetization
Broyden mixing:
rms(total) = 0.34393E-02 rms(broyden)= 0.34378E-02
rms(prec ) = 0.44486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6133
5.9417 2.7339 2.4710 1.3061 1.3061 1.1806 0.9878 0.9878 0.9914 0.9914
0.7990 0.6377 0.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21198.58519015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.25028906
PAW double counting = 17792.45015713 -17647.44104084
entropy T*S EENTRO = 0.02890054
eigenvalues EBANDS = -2123.84434125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.55342979 eV
energy without entropy = -376.58233033 energy(sigma->0) = -376.56306330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6519197E-02 (-0.3802717E-04)
number of electron 184.0000208 magnetization
augmentation part 6.0271597 magnetization
Broyden mixing:
rms(total) = 0.25985E-02 rms(broyden)= 0.25947E-02
rms(prec ) = 0.33023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7004
6.8389 3.2085 2.3539 2.0865 1.2103 1.2103 0.9627 0.9627 0.9490 0.9490
0.8953 0.8953 0.6417 0.6417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21199.44970556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.24092526
PAW double counting = 17799.20775533 -17654.19909968
entropy T*S EENTRO = 0.02906313
eigenvalues EBANDS = -2122.97668320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.55994899 eV
energy without entropy = -376.58901212 energy(sigma->0) = -376.56963670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4254268E-02 (-0.2188492E-04)
number of electron 184.0000208 magnetization
augmentation part 6.0270432 magnetization
Broyden mixing:
rms(total) = 0.15964E-02 rms(broyden)= 0.15958E-02
rms(prec ) = 0.20105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7654
7.3067 3.6371 2.4223 2.4223 1.2245 1.2245 1.0160 1.0160 0.6418 0.6418
1.0414 1.0414 1.0092 1.0092 0.8264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21200.18286337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.23367016
PAW double counting = 17801.52470211 -17656.51543282
entropy T*S EENTRO = 0.02899225
eigenvalues EBANDS = -2122.24106731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56420326 eV
energy without entropy = -376.59319551 energy(sigma->0) = -376.57386734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2665492E-02 (-0.1789022E-04)
number of electron 184.0000208 magnetization
augmentation part 6.0270691 magnetization
Broyden mixing:
rms(total) = 0.87479E-03 rms(broyden)= 0.87242E-03
rms(prec ) = 0.11414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7642
7.5404 4.0214 2.4504 2.4504 1.2996 1.2996 0.6418 0.6418 1.0092 1.0092
0.9671 0.9671 1.0412 1.0412 1.0182 0.8284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21200.43307451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.22826982
PAW double counting = 17800.68896637 -17655.67914312
entropy T*S EENTRO = 0.02897431
eigenvalues EBANDS = -2121.98865734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56686875 eV
energy without entropy = -376.59584306 energy(sigma->0) = -376.57652685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9468328E-03 (-0.3276909E-05)
number of electron 184.0000208 magnetization
augmentation part 6.0270460 magnetization
Broyden mixing:
rms(total) = 0.67250E-03 rms(broyden)= 0.67203E-03
rms(prec ) = 0.85300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7905
7.7806 4.3358 2.4983 2.4983 1.5541 1.4369 1.1595 1.1595 0.6420 0.6420
0.9956 0.9956 1.0171 1.0171 0.9103 0.9103 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21200.53269504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.22716295
PAW double counting = 17800.76226190 -17655.75276776
entropy T*S EENTRO = 0.02901141
eigenvalues EBANDS = -2121.88858477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56781558 eV
energy without entropy = -376.59682700 energy(sigma->0) = -376.57748605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6886799E-03 (-0.2730226E-05)
number of electron 184.0000208 magnetization
augmentation part 6.0270102 magnetization
Broyden mixing:
rms(total) = 0.38260E-03 rms(broyden)= 0.38224E-03
rms(prec ) = 0.51834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8593
8.1260 5.2382 2.6376 2.6376 2.0352 1.1499 1.1499 0.6419 0.6419 0.9874
0.9874 1.1877 1.1877 1.1261 0.9209 0.9209 1.0571 0.8336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21200.60092343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.22637664
PAW double counting = 17800.54895186 -17655.53951528
entropy T*S EENTRO = 0.02900361
eigenvalues EBANDS = -2121.82019339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56850426 eV
energy without entropy = -376.59750787 energy(sigma->0) = -376.57817213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4175875E-03 (-0.1841766E-05)
number of electron 184.0000208 magnetization
augmentation part 6.0269880 magnetization
Broyden mixing:
rms(total) = 0.31401E-03 rms(broyden)= 0.31351E-03
rms(prec ) = 0.37877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
8.3331 5.4088 2.8597 2.5171 2.2134 1.1655 1.1655 1.2718 1.2718 0.6419
0.6419 0.9743 0.9743 1.0650 1.0650 0.9667 0.9667 0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21200.65182841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.22616891
PAW double counting = 17800.31093993 -17655.30154757
entropy T*S EENTRO = 0.02898630
eigenvalues EBANDS = -2121.76943675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56892185 eV
energy without entropy = -376.59790815 energy(sigma->0) = -376.57858395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1170783E-03 (-0.3299157E-06)
number of electron 184.0000208 magnetization
augmentation part 6.0269839 magnetization
Broyden mixing:
rms(total) = 0.16920E-03 rms(broyden)= 0.16914E-03
rms(prec ) = 0.22762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8908
8.4477 5.7752 3.1804 2.5567 2.0442 1.7715 1.2196 1.2196 1.2888 1.2888
0.6419 0.6419 0.9925 0.9925 1.0588 1.0588 0.9221 0.9221 0.9503 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21200.68364379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.22642084
PAW double counting = 17800.04982200 -17655.04045465
entropy T*S EENTRO = 0.02898551
eigenvalues EBANDS = -2121.73796456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56903893 eV
energy without entropy = -376.59802444 energy(sigma->0) = -376.57870077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1168922E-03 (-0.5434012E-06)
number of electron 184.0000208 magnetization
augmentation part 6.0269937 magnetization
Broyden mixing:
rms(total) = 0.24997E-03 rms(broyden)= 0.24986E-03
rms(prec ) = 0.27206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8973
8.5691 5.9144 3.4220 2.5897 2.2104 2.2104 1.2019 1.2019 0.6419 0.6419
1.1720 1.1720 0.9828 0.9828 1.1182 1.1182 0.9058 0.9058 1.0610 0.9877
0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21200.70323221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.22635257
PAW double counting = 17799.84199708 -17654.83257605
entropy T*S EENTRO = 0.02898036
eigenvalues EBANDS = -2121.71847330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56915582 eV
energy without entropy = -376.59813618 energy(sigma->0) = -376.57881594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3782610E-04 (-0.1653264E-06)
number of electron 184.0000208 magnetization
augmentation part 6.0269894 magnetization
Broyden mixing:
rms(total) = 0.10732E-03 rms(broyden)= 0.10716E-03
rms(prec ) = 0.12431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9178
8.6428 6.2520 3.9125 2.5267 2.5267 1.9641 1.3185 1.3185 1.2523 1.2523
0.6419 0.6419 0.9961 0.9961 1.1798 1.1798 1.0360 1.0360 0.9104 0.9104
0.8485 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21200.71689966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.22646198
PAW double counting = 17800.01454829 -17655.00511938
entropy T*S EENTRO = 0.02898225
eigenvalues EBANDS = -2121.70496285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56919365 eV
energy without entropy = -376.59817590 energy(sigma->0) = -376.57885440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2104673E-04 (-0.2470279E-06)
number of electron 184.0000208 magnetization
augmentation part 6.0269687 magnetization
Broyden mixing:
rms(total) = 0.19277E-03 rms(broyden)= 0.19261E-03
rms(prec ) = 0.20204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
8.7446 6.3989 4.2221 2.6446 2.5038 2.0499 1.1463 1.1463 1.3702 1.3702
1.1306 1.1306 0.6419 0.6419 0.9882 0.9882 1.0653 1.0653 0.9734 0.9734
0.9076 0.9076 0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21200.72094089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.22650712
PAW double counting = 17800.04586459 -17655.03643116
entropy T*S EENTRO = 0.02897879
eigenvalues EBANDS = -2121.70098887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56921469 eV
energy without entropy = -376.59819348 energy(sigma->0) = -376.57887429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8048839E-05 (-0.6766048E-07)
number of electron 184.0000208 magnetization
augmentation part 6.0269687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14841.34609013
-Hartree energ DENC = -21200.72228153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.22636230
PAW double counting = 17799.93727587 -17654.92782069
entropy T*S EENTRO = 0.02898005
eigenvalues EBANDS = -2121.69953447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.56922274 eV
energy without entropy = -376.59820280 energy(sigma->0) = -376.57888276
--------------------------------------------------------------------------------------------------------
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 -57.5951 2 -57.6447 3 -58.0686 4 -58.0029 5 -57.6980
6 -57.6953 7 -93.3135 8 -93.5263 9 -94.2193 10 -93.0013
11 -93.0145 12 -93.9626 13 -93.6013 14 -92.9546 15 -92.6514
16 -92.7771 17 -79.6921 18 -80.1646 19 -80.5575 20 -80.3375
21 -79.8634 22 -79.7300 23 -80.2540 24 -80.2970 25 -71.8533
26 -72.4657 27 -71.8865 28 -71.8298 29 -72.2454 30 -71.9170
31 -41.9219 32 -41.7490 33 -43.7241 34 -41.4131 35 -41.3187
36 -41.4780 37 -41.8673 38 -41.9271 39 -41.8571 40 -44.8985
41 -44.8222 42 -41.4570 43 -41.3033 44 -39.9135 45 -39.0753
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51 -40.1989 52 -41.8547 53 -42.0025 54 -43.7425 55 -41.5787
56 -41.1310 57 -41.6469 58 -41.4924 59 -41.4969 60 -41.3586
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66 -39.5409 67 -39.6553 68 -39.7155 69 -43.0828 70 -43.1582
71 -42.6318 72 -42.6819
E-fermi : -4.8624 XC(G=0): -1.0390 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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4 -24.4746 2.00000
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92 -5.0051 1.92908
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125 0.9531 0.00000
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128 1.0254 0.00000
129 1.0746 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
10.183 13.541 0.001 0.003 0.000 -0.002 -0.010 -0.001
13.541 18.005 0.001 0.004 0.000 -0.003 -0.013 -0.001
0.001 0.001 -4.315 0.002 -0.003 8.442 -0.003 0.005
0.003 0.004 0.002 -4.314 0.000 -0.003 8.439 -0.001
0.000 0.000 -0.003 0.000 -4.309 0.005 -0.001 8.430
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-0.010 -0.013 -0.003 8.439 -0.001 0.006 -18.645 0.002
-0.001 -0.001 0.005 -0.001 8.430 -0.010 0.002 -18.626
total augmentation occupancy for first ion, spin component: 1
7.565 -3.253 0.066 0.164 0.046 0.010 0.027 0.008
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0.066 -0.047 1.602 -0.008 -0.007 0.140 -0.005 0.006
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0.027 -0.015 -0.005 0.137 0.001 -0.001 0.012 0.000
0.008 -0.005 0.006 0.001 0.130 0.001 0.000 0.011
------------------------ 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 4152.80754 4413.50709 6275.01910 376.39186 -561.50738 1156.56686
Hartree 6179.31994 6576.29575 8445.10667 352.49404 -481.43593 1048.94165
E(xc) -720.37356 -720.74710 -719.93892 -0.07596 -0.56071 -0.09727
Local -12319.92921-12988.82663-16675.13925 -727.54885 1020.00804 -2191.47421
n-local -62.69187 -57.09303 -66.64825 0.49426 3.09048 5.12785
augment 10.48152 10.32828 8.95997 -0.16231 1.41036 -0.93804
Kinetic 2736.21626 2732.71054 2695.41923 -3.16368 22.84566 -15.15989
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4066175 -21.0623480 -24.4587009 -1.5706314 3.8505208 2.9669437
in kB -2.0306027 -3.7495129 -4.3541307 -0.2796033 0.6854686 0.5281744
external PRESSURE = -3.3780821 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)
-----------------------------------------------------------------------------------
6.78284 10.48604 5.21920 -0.232404 -0.009084 0.010965
8.43927 7.87325 4.52693 -0.110049 -0.133045 0.023247
4.53343 9.05864 3.74564 -0.145215 0.019075 -0.096299
19.94121 13.07672 6.98052 -2.594205 0.002227 0.143200
17.49998 11.53311 8.38473 2.389399 -1.226770 -0.342501
17.57114 15.46378 6.93337 0.136867 -0.088271 -0.040759
8.34455 9.72891 4.60697 0.239167 -0.073276 -0.002911
5.42565 10.67444 4.01227 -0.018239 0.022751 -0.025736
10.91778 10.64852 5.74186 0.319221 -2.642696 -0.684717
13.16927 9.29594 4.75696 -1.575678 -2.091371 -0.045387
11.48722 8.21781 7.56704 0.492422 1.605718 -0.813584
18.57943 11.59946 6.71570 -0.156762 -1.020299 0.353950
19.19485 14.71377 6.23109 -0.938074 -0.816293 0.433266
18.85439 8.43556 6.19726 -0.531648 -0.921752 -0.531410
16.72853 6.51788 5.16679 0.244721 -0.060349 -0.206217
16.65164 7.37139 8.10820 0.137501 -0.148150 -0.206013
8.81708 10.30749 3.12932 -0.057732 -0.067555 0.185230
9.30005 10.33335 5.85311 1.069747 0.383553 -0.588043
6.20147 11.22850 2.63246 -0.086896 -0.042761 0.078690
4.36472 11.87629 4.45228 -0.050264 0.030686 -0.179935
17.40538 11.94810 5.49540 1.354787 0.137152 0.416196
19.15562 9.98944 6.56189 -0.645361 2.524699 0.045445
18.89541 14.41954 4.62362 0.267123 -0.441842 0.016152
20.31767 15.89791 6.34408 0.673199 0.436239 -0.302640
11.71724 9.08889 5.95876 0.918663 0.860494 0.136258
10.77702 9.14266 8.85673 0.211386 -0.250735 -0.467437
12.69168 10.73451 3.87809 -0.260137 -0.332177 1.732292
17.33420 7.56266 6.48107 0.038333 0.083115 0.289429
17.76780 7.69303 9.38209 -0.677085 0.060158 -0.284524
17.72802 5.23431 4.55435 0.002398 0.227931 0.072503
6.51128 9.91283 6.11600 -0.240912 0.006581 0.077596
7.13103 11.47355 5.56304 -0.152197 0.047108 0.003965
8.12760 10.81817 2.65601 0.000272 0.030415 0.065427
8.28475 7.41018 5.51180 -0.021969 -0.039053 0.018978
9.39897 7.50685 4.12924 -0.009252 0.167064 0.044953
7.65123 7.51086 3.84540 0.014399 -0.039062 0.045376
3.73706 9.17708 2.99635 -0.069726 -0.114665 -0.012064
4.07615 8.72597 4.69113 -0.054685 -0.025848 -0.029854
5.20673 8.25485 3.40757 -0.007678 0.093897 -0.007280
5.64585 11.65819 1.96665 -0.054458 0.083201 -0.128871
3.54562 11.57811 4.86788 -0.238216 0.034924 0.093575
11.09641 11.18034 4.09678 0.474592 2.618467 -1.037126
11.28594 11.69956 6.59539 0.399868 1.350921 0.786371
14.38668 9.40236 5.59804 0.306421 -0.036048 -0.056794
13.18067 7.85318 3.85142 0.076499 2.006218 1.083362
10.58225 7.13679 7.31100 -0.675236 -0.854561 -0.213281
12.77456 7.75705 8.12023 0.306075 -0.080446 -0.120369
9.82692 9.46611 8.80201 -0.577964 0.076554 -0.085272
11.28210 9.70021 9.52950 0.398531 0.082603 0.069167
13.12902 11.55155 4.39369 -0.398690 -0.534002 -0.659866
10.73416 12.27095 4.02089 -0.200914 -2.153693 0.802296
19.78650 13.12427 8.06973 -0.544433 0.309456 0.358990
21.01849 13.16237 7.05363 0.707890 -0.655671 -1.171737
17.64404 12.41759 4.64802 0.086713 -0.408493 1.106151
17.89380 12.34086 8.99552 -0.871862 0.908738 0.068649
17.63974 10.66521 9.11525 0.045979 0.483815 -1.329955
16.50865 11.49917 7.99214 -1.217846 0.633625 0.284234
17.48795 16.46181 6.48026 0.193497 0.188982 -0.139625
17.53250 15.64304 8.01295 0.233346 -0.098337 0.270048
16.61216 14.99274 6.68117 0.173460 -0.468768 -0.124471
18.92636 15.12033 3.96169 0.034762 0.250118 -0.005767
20.39034 16.35869 7.18649 0.060981 0.227814 0.235588
19.00189 8.29684 4.71980 0.145187 -0.097840 -0.091950
19.93617 7.83717 6.96969 0.403517 -0.592044 0.186948
15.48139 5.83614 5.63444 0.079882 0.194716 0.200444
16.44676 7.34264 3.95692 0.033916 0.086131 0.082012
15.57606 8.35790 8.41876 -0.052802 0.047630 -0.201011
16.08040 5.97932 8.22304 0.192239 0.222390 -0.054775
17.83125 8.66191 9.65078 0.137478 0.340093 0.291162
18.59380 7.18339 9.62063 0.583165 -0.413679 0.036149
18.45721 5.43866 3.87266 -0.051605 0.061954 0.066095
17.99535 4.42932 5.11570 -0.063407 0.031422 0.073823
-----------------------------------------------------------------------------------
total drift: 0.013814 0.039150 0.001143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -376.5692227415 eV
energy without entropy= -376.5982027951 energy(sigma->0) = -376.57888276
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.675 1.522 0.014 2.210
2 0.672 1.506 0.017 2.195
3 0.672 1.507 0.017 2.195
4 0.667 1.435 0.014 2.116
5 0.668 1.477 0.017 2.162
6 0.672 1.493 0.017 2.182
7 0.676 0.969 0.327 1.972
8 0.675 0.976 0.328 1.979
9 0.683 0.892 0.271 1.846
10 0.680 0.892 0.185 1.757
11 0.680 0.965 0.216 1.861
12 0.654 0.827 0.246 1.727
13 0.666 0.937 0.318 1.921
14 0.675 0.964 0.280 1.919
15 0.676 0.962 0.225 1.864
16 0.677 0.969 0.231 1.877
17 1.243 2.950 0.010 4.203
18 1.251 2.936 0.007 4.194
19 1.243 2.952 0.010 4.205
20 1.247 2.945 0.011 4.203
21 1.245 2.903 0.009 4.157
22 1.240 2.948 0.005 4.193
23 1.239 2.961 0.010 4.210
24 1.244 2.963 0.011 4.217
25 0.983 2.099 0.006 3.088
26 0.961 2.243 0.014 3.218
27 1.027 2.009 0.012 3.048
28 0.974 2.161 0.006 3.141
29 0.962 2.254 0.014 3.230
30 0.963 2.230 0.014 3.207
31 0.160 0.002 0.000 0.162
32 0.159 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 0.160 0.002 0.000 0.162
36 0.161 0.002 0.000 0.164
37 0.162 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 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.163
42 0.116 0.001 0.000 0.117
43 0.160 0.001 0.000 0.161
44 0.151 0.001 0.000 0.152
45 0.131 0.000 0.000 0.131
46 0.159 0.001 0.000 0.160
47 0.152 0.001 0.000 0.153
48 0.165 0.004 0.000 0.169
49 0.163 0.004 0.000 0.167
50 0.152 0.003 0.000 0.156
51 0.118 0.000 0.000 0.118
52 0.162 0.002 0.000 0.164
53 0.161 0.002 0.000 0.163
54 0.144 0.005 0.000 0.150
55 0.165 0.002 0.000 0.167
56 0.155 0.002 0.000 0.156
57 0.167 0.003 0.000 0.170
58 0.162 0.002 0.000 0.165
59 0.163 0.002 0.000 0.166
60 0.162 0.002 0.000 0.164
61 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.163
63 0.153 0.001 0.000 0.154
64 0.157 0.001 0.000 0.157
65 0.151 0.001 0.000 0.151
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.150 0.001 0.000 0.150
69 0.164 0.004 0.000 0.168
70 0.165 0.004 0.000 0.170
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 54.95 2.87 90.94
total amount of memory used by VASP MPI-rank0 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 673.273
User time (sec): 607.914
System time (sec): 65.359
Elapsed time (sec): 676.749
Maximum memory used (kb): 1292712.
Average memory used (kb): N/A
Minor page faults: 355882
Major page faults: 0
Voluntary context switches: 11821