iterations/neb0_image08_iter8_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 00:39:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.362 0.526 0.424- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.465 0.514 0.412- 39 1.09 37 1.10 38 1.10 8 1.82
4 0.580 0.357 0.308- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.518 0.395 0.464- 55 1.08 57 1.09 56 1.09 12 1.82
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.417 0.570 0.419- 20 1.65 19 1.67 3 1.82 1 1.85
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.328 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.575 0.390 0.426- 21 1.65 22 1.65 5 1.82 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.632 0.619 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.347 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.471 0.527- 9 1.64 7 1.65
19 0.419 0.612 0.515- 40 0.97 8 1.67
20 0.418 0.619 0.331- 41 0.97 8 1.65
21 0.604 0.341 0.493- 54 0.98 12 1.65
22 0.597 0.465 0.430- 12 1.65 14 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.211- 62 0.97 13 1.67
25 0.218 0.398 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.442 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 16 1.75 15 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.73
30 0.685 0.639 0.633- 72 1.01 71 1.01 15 1.72
31 0.362 0.485 0.373- 1 1.10
32 0.337 0.563 0.402- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.521- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.413- 3 1.10
38 0.464 0.482 0.353- 3 1.10
39 0.465 0.481 0.470- 3 1.09
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.503 0.480- 9 1.49
44 0.169 0.322 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.500 0.426 0.417- 5 1.08
56 0.515 0.420 0.528- 5 1.09
57 0.499 0.349 0.465- 5 1.09
58 0.493 0.204 0.262- 6 1.10
59 0.494 0.281 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.50
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.597 0.587 0.267- 29 1.02
70 0.645 0.629 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.01
72 0.702 0.678 0.606- 30 1.01
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)
0.362324540 0.525774200 0.423574500
0.374913820 0.416803970 0.569975640
0.464775140 0.514353330 0.412045540
0.579648170 0.356932660 0.308351360
0.517791410 0.395238340 0.463696340
0.502802360 0.257215580 0.266796780
0.343233570 0.492777930 0.534572070
0.416625670 0.569684880 0.418876390
0.238018560 0.476340650 0.557245140
0.182333920 0.393367080 0.680536630
0.233979580 0.327640720 0.524676560
0.575372520 0.389648790 0.425745510
0.563714110 0.267822200 0.290458770
0.641290410 0.510223570 0.459051590
0.632350110 0.619169640 0.596530770
0.601840360 0.645074740 0.407343770
0.346542970 0.552985370 0.609816270
0.290310440 0.470685840 0.526649520
0.419146130 0.612287780 0.514662630
0.417608570 0.619369920 0.330931680
0.604010590 0.341223930 0.493456600
0.597301480 0.465392540 0.430213010
0.578998950 0.229151190 0.384687190
0.593399370 0.230887600 0.210527330
0.218389020 0.397659090 0.588694850
0.235201080 0.339970060 0.411077810
0.134808590 0.441642840 0.673385400
0.625644820 0.591327740 0.485842950
0.612881000 0.625925440 0.297298620
0.685092130 0.638860770 0.632701150
0.361859100 0.485344430 0.373478630
0.337386000 0.562884650 0.401537760
0.370302830 0.585188690 0.596770520
0.371578490 0.375791670 0.521493860
0.362247550 0.398730530 0.634475560
0.410632960 0.427767410 0.578287670
0.497962600 0.538000930 0.412601900
0.464328390 0.481594580 0.352898270
0.465302480 0.481024940 0.469704330
0.444375670 0.641633070 0.524644180
0.446180730 0.627662720 0.302937600
0.232249850 0.522043290 0.635235630
0.212515470 0.502952760 0.479522570
0.169466260 0.321634280 0.688679130
0.205386140 0.417682080 0.762431810
0.279900520 0.305974160 0.549631160
0.200846400 0.274255260 0.545029250
0.261623260 0.364035480 0.383195300
0.206724550 0.350702020 0.377142870
0.134643230 0.489236550 0.697116020
0.112161870 0.435711860 0.623586910
0.560228770 0.388677140 0.262295260
0.614979710 0.362062480 0.288733560
0.601975890 0.294218910 0.475910710
0.499720910 0.426101730 0.417298050
0.514698180 0.419945640 0.528425640
0.498970440 0.348709820 0.464770180
0.493467640 0.204113090 0.262165200
0.493548450 0.281358240 0.203408880
0.482388940 0.280082370 0.319577580
0.581668690 0.180824290 0.382453490
0.580209700 0.226804320 0.151817770
0.663268290 0.481550260 0.539696870
0.672963160 0.509950920 0.382350280
0.604679620 0.681165940 0.603059210
0.615839710 0.566065070 0.658152820
0.552053960 0.644175310 0.414635140
0.618786140 0.713921030 0.425106850
0.596554230 0.587209480 0.267246860
0.644616360 0.629346680 0.273046470
0.706299340 0.601753100 0.650513500
0.701890090 0.677800730 0.605598680
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)
0.36232454 0.52577420 0.42357450
0.37491382 0.41680397 0.56997564
0.46477514 0.51435333 0.41204554
0.57964817 0.35693266 0.30835136
0.51779141 0.39523834 0.46369634
0.50280236 0.25721558 0.26679678
0.34323357 0.49277793 0.53457207
0.41662567 0.56968488 0.41887639
0.23801856 0.47634065 0.55724514
0.18233392 0.39336708 0.68053663
0.23397958 0.32764072 0.52467656
0.57537252 0.38964879 0.42574551
0.56371411 0.26782220 0.29045877
0.64129041 0.51022357 0.45905159
0.63235011 0.61916964 0.59653077
0.60184036 0.64507474 0.40734377
0.34654297 0.55298537 0.60981627
0.29031044 0.47068584 0.52664952
0.41914613 0.61228778 0.51466263
0.41760857 0.61936992 0.33093168
0.60401059 0.34122393 0.49345660
0.59730148 0.46539254 0.43021301
0.57899895 0.22915119 0.38468719
0.59339937 0.23088760 0.21052733
0.21838902 0.39765909 0.58869485
0.23520108 0.33997006 0.41107781
0.13480859 0.44164284 0.67338540
0.62564482 0.59132774 0.48584295
0.61288100 0.62592544 0.29729862
0.68509213 0.63886077 0.63270115
0.36185910 0.48534443 0.37347863
0.33738600 0.56288465 0.40153776
0.37030283 0.58518869 0.59677052
0.37157849 0.37579167 0.52149386
0.36224755 0.39873053 0.63447556
0.41063296 0.42776741 0.57828767
0.49796260 0.53800093 0.41260190
0.46432839 0.48159458 0.35289827
0.46530248 0.48102494 0.46970433
0.44437567 0.64163307 0.52464418
0.44618073 0.62766272 0.30293760
0.23224985 0.52204329 0.63523563
0.21251547 0.50295276 0.47952257
0.16946626 0.32163428 0.68867913
0.20538614 0.41768208 0.76243181
0.27990052 0.30597416 0.54963116
0.20084640 0.27425526 0.54502925
0.26162326 0.36403548 0.38319530
0.20672455 0.35070202 0.37714287
0.13464323 0.48923655 0.69711602
0.11216187 0.43571186 0.62358691
0.56022877 0.38867714 0.26229526
0.61497971 0.36206248 0.28873356
0.60197589 0.29421891 0.47591071
0.49972091 0.42610173 0.41729805
0.51469818 0.41994564 0.52842564
0.49897044 0.34870982 0.46477018
0.49346764 0.20411309 0.26216520
0.49354845 0.28135824 0.20340888
0.48238894 0.28008237 0.31957758
0.58166869 0.18082429 0.38245349
0.58020970 0.22680432 0.15181777
0.66326829 0.48155026 0.53969687
0.67296316 0.50995092 0.38235028
0.60467962 0.68116594 0.60305921
0.61583971 0.56606507 0.65815282
0.55205396 0.64417531 0.41463514
0.61878614 0.71392103 0.42510685
0.59655423 0.58720948 0.26724686
0.64461636 0.62934668 0.27304647
0.70629934 0.60175310 0.65051350
0.70189009 0.67780073 0.60559868
position of ions in cartesian coordinates (Angst):
10.86973620 10.51548400 6.35361750
11.24741460 8.33607940 8.54963460
13.94325420 10.28706660 6.18068310
17.38944510 7.13865320 4.62527040
15.53374230 7.90476680 6.95544510
15.08407080 5.14431160 4.00195170
10.29700710 9.85555860 8.01858105
12.49877010 11.39369760 6.28314585
7.14055680 9.52681300 8.35867710
5.47001760 7.86734160 10.20804945
7.01938740 6.55281440 7.87014840
17.26117560 7.79297580 6.38618265
16.91142330 5.35644400 4.35688155
19.23871230 10.20447140 6.88577385
18.97050330 12.38339280 8.94796155
18.05521080 12.90149480 6.11015655
10.39628910 11.05970740 9.14724405
8.70931320 9.41371680 7.89974280
12.57438390 12.24575560 7.71993945
12.52825710 12.38739840 4.96397520
18.12031770 6.82447860 7.40184900
17.91904440 9.30785080 6.45319515
17.36996850 4.58302380 5.77030785
17.80198110 4.61775200 3.15790995
6.55167060 7.95318180 8.83042275
7.05603240 6.79940120 6.16616715
4.04425770 8.83285680 10.10078100
18.76934460 11.82655480 7.28764425
18.38643000 12.51850880 4.45947930
20.55276390 12.77721540 9.49051725
10.85577300 9.70688860 5.60217945
10.12158000 11.25769300 6.02306640
11.10908490 11.70377380 8.95155780
11.14735470 7.51583340 7.82240790
10.86742650 7.97461060 9.51713340
12.31898880 8.55534820 8.67431505
14.93887800 10.76001860 6.18902850
13.92985170 9.63189160 5.29347405
13.95907440 9.62049880 7.04556495
13.33127010 12.83266140 7.86966270
13.38542190 12.55325440 4.54406400
6.96749550 10.44086580 9.52853445
6.37546410 10.05905520 7.19283855
5.08398780 6.43268560 10.33018695
6.16158420 8.35364160 11.43647715
8.39701560 6.11948320 8.24446740
6.02539200 5.48510520 8.17543875
7.84869780 7.28070960 5.74792950
6.20173650 7.01404040 5.65714305
4.03929690 9.78473100 10.45674030
3.36485610 8.71423720 9.35380365
16.80686310 7.77354280 3.93442890
18.44939130 7.24124960 4.33100340
18.05927670 5.88437820 7.13866065
14.99162730 8.52203460 6.25947075
15.44094540 8.39891280 7.92638460
14.96911320 6.97419640 6.97155270
14.80402920 4.08226180 3.93247800
14.80645350 5.62716480 3.05113320
14.47166820 5.60164740 4.79366370
17.45006070 3.61648580 5.73680235
17.40629100 4.53608640 2.27726655
19.89804870 9.63100520 8.09545305
20.18889480 10.19901840 5.73525420
18.14038860 13.62331880 9.04588815
18.47519130 11.32130140 9.87229230
16.56161880 12.88350620 6.21952710
18.56358420 14.27842060 6.37660275
17.89662690 11.74418960 4.00870290
19.33849080 12.58693360 4.09569705
21.18898020 12.03506200 9.75770250
21.05670270 13.55601460 9.08398020
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2387
Maximum index for augmentation-charges 4259 (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 : 322
total energy-change (2. order) : 0.1511514E+04 (-0.4357828E+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 = 15764.08557914
-Hartree energ DENC = -21275.09837013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51203966
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00715978
eigenvalues EBANDS = -1047.82780549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.51423558 eV
energy without entropy = 1511.52139537 energy(sigma->0) = 1511.51662218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1257611E+04 (-0.1179656E+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 = 15764.08557914
-Hartree energ DENC = -21275.09837013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51203966
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02536441
eigenvalues EBANDS = -2305.47136411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.90320116 eV
energy without entropy = 253.87783675 energy(sigma->0) = 253.89474636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6084740E+03 (-0.6042009E+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 = 15764.08557914
-Hartree energ DENC = -21275.09837013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51203966
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02233629
eigenvalues EBANDS = -2913.94232135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.57078420 eV
energy without entropy = -354.59312049 energy(sigma->0) = -354.57822963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7834241E+02 (-0.7799661E+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 = 15764.08557914
-Hartree energ DENC = -21275.09837013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51203966
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037521
eigenvalues EBANDS = -2992.29277226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.91319620 eV
energy without entropy = -432.94357141 energy(sigma->0) = -432.92332127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1841298E+01 (-0.1837995E+01)
number of electron 184.0000053 magnetization
augmentation part 8.2939199 magnetization
Broyden mixing:
rms(total) = 0.42802E+01 rms(broyden)= 0.42776E+01
rms(prec ) = 0.44400E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -21275.09837013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51203966
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03055538
eigenvalues EBANDS = -2994.13425056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.75449433 eV
energy without entropy = -434.78504971 energy(sigma->0) = -434.76467945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4621821E+02 (-0.1489969E+02)
number of electron 184.0000046 magnetization
augmentation part 6.4102754 magnetization
Broyden mixing:
rms(total) = 0.20905E+01 rms(broyden)= 0.20897E+01
rms(prec ) = 0.21287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -21702.07051560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.82293132
PAW double counting = 10173.60988679 -10028.15024493
entropy T*S EENTRO = 0.04648933
eigenvalues EBANDS = -2541.12211769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.53628605 eV
energy without entropy = -388.58277537 energy(sigma->0) = -388.55178249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3548172E+01 (-0.1300057E+01)
number of electron 184.0000045 magnetization
augmentation part 6.1116043 magnetization
Broyden mixing:
rms(total) = 0.10429E+01 rms(broyden)= 0.10427E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
1.2956 1.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -21844.85246995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.12378920
PAW double counting = 15159.76591234 -15015.06079865
entropy T*S EENTRO = 0.04614593
eigenvalues EBANDS = -2402.33797733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.98811372 eV
energy without entropy = -385.03425965 energy(sigma->0) = -385.00349569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1429868E+01 (-0.2352674E+00)
number of electron 184.0000046 magnetization
augmentation part 6.2088780 magnetization
Broyden mixing:
rms(total) = 0.42538E+00 rms(broyden)= 0.42533E+00
rms(prec ) = 0.44353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
2.2818 1.0790 1.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -21915.49748021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.08541373
PAW double counting = 17444.20545353 -17299.71580825
entropy T*S EENTRO = 0.01423184
eigenvalues EBANDS = -2333.97734144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55824607 eV
energy without entropy = -383.57247791 energy(sigma->0) = -383.56299002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5519451E+00 (-0.6162743E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1784789 magnetization
Broyden mixing:
rms(total) = 0.96882E-01 rms(broyden)= 0.96814E-01
rms(prec ) = 0.11580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
2.2657 1.0413 1.0413 1.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -21996.49219628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27770891
PAW double counting = 19150.01949239 -19005.83848478
entropy T*S EENTRO = 0.02465788
eigenvalues EBANDS = -2256.32476378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00630093 eV
energy without entropy = -383.03095880 energy(sigma->0) = -383.01452022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5765182E-01 (-0.1420788E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1666674 magnetization
Broyden mixing:
rms(total) = 0.73513E-01 rms(broyden)= 0.73443E-01
rms(prec ) = 0.88561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
2.2309 1.4513 1.0475 1.0475 0.7835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22018.17945194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83368129
PAW double counting = 19195.64537463 -19051.41009615
entropy T*S EENTRO = 0.04316374
eigenvalues EBANDS = -2235.20860541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94864911 eV
energy without entropy = -382.99181284 energy(sigma->0) = -382.96303702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1892197E-01 (-0.2512508E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1651528 magnetization
Broyden mixing:
rms(total) = 0.60909E-01 rms(broyden)= 0.60795E-01
rms(prec ) = 0.74835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
2.2432 1.4851 1.1030 1.1030 0.8895 0.5619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22029.03561444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03296029
PAW double counting = 19189.65622225 -19045.37494099
entropy T*S EENTRO = 0.04073332
eigenvalues EBANDS = -2224.57637230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92972714 eV
energy without entropy = -382.97046046 energy(sigma->0) = -382.94330491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8527133E-02 (-0.5313533E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1660137 magnetization
Broyden mixing:
rms(total) = 0.47307E-01 rms(broyden)= 0.47156E-01
rms(prec ) = 0.60643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.2581 2.2581 1.1098 1.1098 0.8818 0.8818 0.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22038.32124576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21278478
PAW double counting = 19194.90584356 -19050.59749429
entropy T*S EENTRO = 0.04311417
eigenvalues EBANDS = -2215.49148720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92120001 eV
energy without entropy = -382.96431418 energy(sigma->0) = -382.93557140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1013112E-01 (-0.6296161E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1651923 magnetization
Broyden mixing:
rms(total) = 0.44550E-01 rms(broyden)= 0.44363E-01
rms(prec ) = 0.53852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.3124 2.3124 1.1498 1.1498 0.8851 0.8851 0.6372 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22054.48173369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48650115
PAW double counting = 19173.55541591 -19029.20029959
entropy T*S EENTRO = 0.04212779
eigenvalues EBANDS = -2199.64036519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91106889 eV
energy without entropy = -382.95319668 energy(sigma->0) = -382.92511149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1285793E-02 (-0.3675951E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1629134 magnetization
Broyden mixing:
rms(total) = 0.24912E-01 rms(broyden)= 0.24796E-01
rms(prec ) = 0.34134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
2.9152 2.5921 0.9581 0.9581 1.0832 1.0832 0.9058 0.3724 0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22060.79795378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59560973
PAW double counting = 19173.11104301 -19028.74986580
entropy T*S EENTRO = 0.04254647
eigenvalues EBANDS = -2193.43844746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90978310 eV
energy without entropy = -382.95232957 energy(sigma->0) = -382.92396525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1882274E-02 (-0.1089956E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1619444 magnetization
Broyden mixing:
rms(total) = 0.19392E-01 rms(broyden)= 0.19368E-01
rms(prec ) = 0.25833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
3.1282 2.4945 1.2588 1.2588 1.0470 1.0470 1.0236 0.8667 0.3809 0.3498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22072.61712879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76453651
PAW double counting = 19152.26545939 -19007.87852604
entropy T*S EENTRO = 0.04257533
eigenvalues EBANDS = -2181.81586650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91166537 eV
energy without entropy = -382.95424070 energy(sigma->0) = -382.92585715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1326046E-01 (-0.7772735E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1600567 magnetization
Broyden mixing:
rms(total) = 0.13980E-01 rms(broyden)= 0.13897E-01
rms(prec ) = 0.18342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
3.7063 2.5208 1.7706 1.4228 0.9630 0.9630 0.9992 0.9992 0.8111 0.3965
0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22081.50812044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85181618
PAW double counting = 19145.56037700 -19001.17381442
entropy T*S EENTRO = 0.04330335
eigenvalues EBANDS = -2173.02577224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92492583 eV
energy without entropy = -382.96822918 energy(sigma->0) = -382.93936028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1165514E-01 (-0.3305468E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1599833 magnetization
Broyden mixing:
rms(total) = 0.95012E-02 rms(broyden)= 0.94584E-02
rms(prec ) = 0.11851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
4.5473 2.5068 2.0722 0.9632 0.9632 1.2410 1.2410 1.0597 1.0597 0.7542
0.3993 0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22089.49489449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89924668
PAW double counting = 19128.88688774 -18984.49358014
entropy T*S EENTRO = 0.04325149
eigenvalues EBANDS = -2165.10477699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93658097 eV
energy without entropy = -382.97983246 energy(sigma->0) = -382.95099813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7768738E-02 (-0.2182502E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1600052 magnetization
Broyden mixing:
rms(total) = 0.56883E-02 rms(broyden)= 0.56732E-02
rms(prec ) = 0.72029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
5.4071 2.4840 2.4840 1.2218 1.2218 1.1094 1.1094 0.9785 0.8527 0.8527
0.7042 0.3998 0.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22093.66490284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92305393
PAW double counting = 19124.99838886 -18980.60252942
entropy T*S EENTRO = 0.04381191
eigenvalues EBANDS = -2160.96945689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94434971 eV
energy without entropy = -382.98816162 energy(sigma->0) = -382.95895368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5614752E-02 (-0.3962032E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1598655 magnetization
Broyden mixing:
rms(total) = 0.48459E-02 rms(broyden)= 0.48441E-02
rms(prec ) = 0.58550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
5.8347 2.6992 2.4555 1.4082 1.4082 1.1756 1.0881 1.0881 0.9022 0.9022
0.8736 0.7437 0.3999 0.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22095.70227857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92923200
PAW double counting = 19126.24508479 -18981.84889208
entropy T*S EENTRO = 0.04396537
eigenvalues EBANDS = -2158.94436071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94996446 eV
energy without entropy = -382.99392983 energy(sigma->0) = -382.96461958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6995293E-02 (-0.6171161E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1598954 magnetization
Broyden mixing:
rms(total) = 0.21891E-02 rms(broyden)= 0.21738E-02
rms(prec ) = 0.29455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
6.6325 3.0275 2.4020 1.9028 1.2664 1.2664 1.1053 1.1053 0.8993 0.8993
0.8744 0.8744 0.7403 0.3999 0.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22096.80905087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92136907
PAW double counting = 19131.13513241 -18986.73810447
entropy T*S EENTRO = 0.04426236
eigenvalues EBANDS = -2157.83785298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95695975 eV
energy without entropy = -383.00122211 energy(sigma->0) = -382.97171387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4462138E-02 (-0.2982658E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1598803 magnetization
Broyden mixing:
rms(total) = 0.23508E-02 rms(broyden)= 0.23470E-02
rms(prec ) = 0.27535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
6.8198 3.1560 2.3741 1.7626 1.7626 0.9509 0.9509 1.0553 1.0553 1.0906
1.0048 1.0048 0.7879 0.7879 0.3999 0.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22097.41289723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91302625
PAW double counting = 19133.75692500 -18989.35895681
entropy T*S EENTRO = 0.04476329
eigenvalues EBANDS = -2157.23156713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96142189 eV
energy without entropy = -383.00618519 energy(sigma->0) = -382.97634299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1473413E-02 (-0.8761107E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1597223 magnetization
Broyden mixing:
rms(total) = 0.16843E-02 rms(broyden)= 0.16807E-02
rms(prec ) = 0.21076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6070
7.0325 3.4101 2.3160 1.9454 1.9454 1.1784 1.1784 1.2674 0.9409 0.9409
0.9912 0.9912 0.8496 0.8496 0.7392 0.3999 0.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22097.58792899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91127352
PAW double counting = 19133.37145481 -18988.97382795
entropy T*S EENTRO = 0.04520145
eigenvalues EBANDS = -2157.05635287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96289531 eV
energy without entropy = -383.00809675 energy(sigma->0) = -382.97796246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1583699E-02 (-0.8364835E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1596950 magnetization
Broyden mixing:
rms(total) = 0.17181E-02 rms(broyden)= 0.17112E-02
rms(prec ) = 0.20607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
7.0458 3.4384 2.3003 1.9098 1.9098 1.3453 1.1544 1.1544 0.9388 0.9388
1.0169 1.0169 0.8567 0.8567 0.7441 0.3999 0.3424 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22097.70543897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90752905
PAW double counting = 19133.73115246 -18989.33341495
entropy T*S EENTRO = 0.04583129
eigenvalues EBANDS = -2156.93742261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96447900 eV
energy without entropy = -383.01031029 energy(sigma->0) = -382.97975610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) : 0.8032860E-04 (-0.1790337E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1596914 magnetization
Broyden mixing:
rms(total) = 0.17748E-02 rms(broyden)= 0.17745E-02
rms(prec ) = 0.20739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
7.0446 3.4344 2.2946 1.8914 1.8914 1.3538 1.1527 1.1527 0.9406 0.9406
1.0143 1.0143 0.8594 0.8594 0.7432 0.3999 0.3424 0.4628 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22097.69781504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90751965
PAW double counting = 19133.82859932 -18989.43084096
entropy T*S EENTRO = 0.04565170
eigenvalues EBANDS = -2156.94479808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96439868 eV
energy without entropy = -383.01005038 energy(sigma->0) = -382.97961591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1122825E-04 (-0.1496319E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1596908 magnetization
Broyden mixing:
rms(total) = 0.17173E-02 rms(broyden)= 0.17172E-02
rms(prec ) = 0.20206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
7.1363 3.5431 1.4259 2.2541 2.2541 1.3591 1.3591 1.2436 1.2436 1.0304
1.0304 0.9295 0.9295 0.9209 0.7615 0.7615 0.3999 0.3424 0.6337 0.6337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22097.69630615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90753189
PAW double counting = 19133.81716528 -18989.41939216
entropy T*S EENTRO = 0.04562479
eigenvalues EBANDS = -2156.94629582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96438745 eV
energy without entropy = -383.01001224 energy(sigma->0) = -382.97959571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1919890E-03 (-0.1326352E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1597011 magnetization
Broyden mixing:
rms(total) = 0.14031E-02 rms(broyden)= 0.14020E-02
rms(prec ) = 0.16719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
7.6621 4.0654 2.8675 2.3927 2.3927 1.5772 1.5772 1.1391 1.1391 0.9683
0.9683 0.9251 0.9251 0.9226 0.9226 0.8806 0.8806 0.3424 0.3999 0.7389
0.5946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22097.71309613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90701506
PAW double counting = 19133.52681996 -18989.12890132
entropy T*S EENTRO = 0.04525801
eigenvalues EBANDS = -2156.92895975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96457944 eV
energy without entropy = -383.00983745 energy(sigma->0) = -382.97966544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.7375866E-03 (-0.2056424E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1597722 magnetization
Broyden mixing:
rms(total) = 0.19220E-02 rms(broyden)= 0.19160E-02
rms(prec ) = 0.20384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5629
7.6559 4.0728 2.9098 2.4022 2.4022 1.5601 1.5601 1.1370 1.1370 0.9640
0.9640 0.9310 0.9310 0.9146 0.9146 0.8735 0.8735 0.7422 0.3424 0.3999
0.5838 0.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22097.75445056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90506354
PAW double counting = 19132.55377689 -18988.15581892
entropy T*S EENTRO = 0.04416965
eigenvalues EBANDS = -2156.88534236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96531702 eV
energy without entropy = -383.00948668 energy(sigma->0) = -382.98004024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1267222E-04 (-0.6836784E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1597318 magnetization
Broyden mixing:
rms(total) = 0.24445E-02 rms(broyden)= 0.24440E-02
rms(prec ) = 0.25718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
7.6598 4.0508 2.9890 2.4078 2.4078 1.5562 1.5562 0.9505 0.9505 1.1274
1.1274 0.9283 0.9283 0.9081 0.9081 0.8649 0.8649 0.3424 0.3999 0.7287
0.6335 0.1675 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22097.75151254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90506697
PAW double counting = 19132.60208389 -18988.20412795
entropy T*S EENTRO = 0.04414428
eigenvalues EBANDS = -2156.88826909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96532970 eV
energy without entropy = -383.00947398 energy(sigma->0) = -382.98004446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5832968E-05 (-0.1027490E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1597318 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.08557914
-Hartree energ DENC = -22097.75043753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90507413
PAW double counting = 19132.56459757 -18988.16663341
entropy T*S EENTRO = 0.04412587
eigenvalues EBANDS = -2156.88933522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96532386 eV
energy without entropy = -383.00944973 energy(sigma->0) = -382.98003248
--------------------------------------------------------------------------------------------------------
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 -57.6247 2 -57.5548 3 -57.7881 4 -57.6884 5 -57.3864
6 -58.0363 7 -93.2057 8 -93.3430 9 -93.3188 10 -93.0447
11 -92.9980 12 -93.1321 13 -93.5906 14 -93.3099 15 -93.0587
16 -93.1513 17 -79.5039 18 -79.9495 19 -80.4078 20 -80.1111
21 -79.4792 22 -79.9163 23 -80.4973 24 -80.2804 25 -72.2137
26 -72.3944 27 -72.5375 28 -72.1574 29 -72.5798 30 -72.4402
31 -41.7422 32 -41.6751 33 -43.5526 34 -41.3687 35 -41.3109
36 -41.3936 37 -41.7283 38 -41.8389 39 -41.7966 40 -44.7638
41 -44.5648 42 -40.0760 43 -39.9750 44 -40.0425 45 -40.0421
46 -39.9541 47 -40.0307 48 -43.1026 49 -43.1202 50 -43.2333
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66 -40.0684 67 -40.1288 68 -40.1415 69 -43.2544 70 -43.2236
71 -43.2091 72 -43.2262
E-fermi : -5.3873 XC(G=0): -1.0653 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0615 2.00000
2 -24.9398 2.00000
3 -24.4987 2.00000
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89 -5.7744 2.01956
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124 0.9058 0.00000
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126 1.0050 0.00000
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128 1.0489 0.00000
129 1.0649 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 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.005
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
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0.011 0.014 0.004 8.442 0.002 -0.008 -18.654 -0.004
0.005 0.006 -0.005 0.002 8.442 0.009 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.290 -3.094 0.030 -0.194 -0.113 0.004 -0.030 -0.018
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0.030 -0.021 1.593 -0.005 0.007 0.137 0.005 -0.005
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-0.018 0.010 -0.005 0.002 0.129 -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 3100.77094 5830.58346 6832.71888 1237.63683 1103.52439 -1027.86912
Hartree 5149.18189 7864.52118 9084.20974 1021.23636 940.24194 -979.29559
E(xc) -724.79832 -724.25784 -724.90415 0.59355 0.41077 0.03344
Local -10229.62698-15658.32463-17922.21952 -2216.96531 -2029.93323 2019.58222
n-local -62.91435 -64.13143 -66.16290 0.60033 0.51224 0.62727
augment 10.03240 9.34755 11.83526 -2.19123 -0.58810 -0.48700
Kinetic 2737.59655 2723.23720 2761.54045 -44.56563 -15.35939 -11.84435
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9951335 -6.2617582 -10.2194959 -3.6551122 -1.1913738 0.7468774
in kB -1.2452716 -1.1147163 -1.8192716 -0.6506820 -0.2120880 0.1329589
external PRESSURE = -1.3930865 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)
-----------------------------------------------------------------------------------
10.86974 10.51548 6.35362 -0.157346 0.041409 -0.012351
11.24741 8.33608 8.54963 -0.002471 0.006789 -0.004362
13.94325 10.28707 6.18068 0.460282 -0.229088 -0.096511
17.38945 7.13865 4.62527 0.033382 -0.015932 -0.036621
15.53374 7.90477 6.95545 -0.285902 -0.162221 0.035069
15.08407 5.14431 4.00195 0.002528 0.003351 0.000443
10.29701 9.85556 8.01858 -0.001114 -0.025812 0.008778
12.49877 11.39370 6.28315 -0.140143 0.212508 -0.065663
7.14056 9.52681 8.35868 -0.032169 0.011065 -0.000632
5.47002 7.86734 10.20805 0.008656 -0.015583 0.004756
7.01939 6.55281 7.87015 0.000406 -0.011928 0.007302
17.26118 7.79298 6.38618 0.485641 -0.122989 -0.085916
16.91142 5.35644 4.35688 -0.001700 0.007905 -0.007565
19.23871 10.20447 6.88577 -0.151634 -0.038705 -0.051682
18.97050 12.38339 8.94796 -0.140400 -0.070560 -0.055792
18.05521 12.90149 6.11016 -0.018998 -0.000522 -0.182899
10.39629 11.05971 9.14724 -0.001666 0.012223 0.006564
8.70931 9.41372 7.89974 0.062821 -0.002547 -0.010218
12.57438 12.24576 7.71994 -0.142203 0.168569 0.154038
12.52826 12.38740 4.96398 -0.255471 0.366894 -0.229194
18.12032 6.82448 7.40185 0.390370 -0.156723 0.094172
17.91904 9.30785 6.45320 0.080013 0.048101 0.043909
17.36997 4.58302 5.77031 0.000268 0.019322 -0.006455
17.80198 4.61775 3.15791 0.012457 0.004287 0.002788
6.55167 7.95318 8.83042 -0.007538 -0.009860 0.000156
7.05603 6.79940 6.16617 0.003675 -0.006500 0.002491
4.04426 8.83286 10.10078 0.004992 -0.006915 0.004402
18.76934 11.82655 7.28764 0.068431 -0.032221 0.164761
18.38643 12.51851 4.45948 0.055392 -0.108579 -0.067932
20.55276 12.77722 9.49052 -0.163405 -0.005568 0.048798
10.85577 9.70689 5.60218 0.033807 0.038577 0.007671
10.12158 11.25769 6.02307 -0.091878 -0.023511 -0.003348
11.10908 11.70377 8.95156 -0.003981 -0.004661 0.003822
11.14735 7.51583 7.82241 -0.000005 -0.000916 0.001893
10.86743 7.97461 9.51713 -0.001013 -0.000281 0.001635
12.31899 8.55535 8.67432 -0.007376 -0.000062 -0.003674
14.93888 10.76002 6.18903 -0.120538 0.258853 -0.020237
13.92985 9.63189 5.29347 -0.235561 0.182162 -0.049917
13.95907 9.62050 7.04556 -0.317482 0.161825 0.152443
13.33127 12.83266 7.86966 0.024926 0.033220 0.002582
13.38542 12.55325 4.54406 0.016658 0.014022 0.010073
6.96750 10.44087 9.52853 0.000825 -0.003634 -0.004022
6.37546 10.05906 7.19284 0.001096 -0.002267 0.002292
5.08399 6.43269 10.33019 0.003500 0.008620 0.002666
6.16158 8.35364 11.43648 0.002834 0.006121 -0.001668
8.39702 6.11948 8.24447 0.000058 0.000903 -0.001757
6.02539 5.48511 8.17544 -0.002616 -0.000607 -0.000588
7.84870 7.28071 5.74793 0.001408 0.001493 -0.002899
6.20174 7.01404 5.65714 -0.010357 0.003765 -0.006276
4.03930 9.78473 10.45674 -0.001334 0.011728 0.001679
3.36486 8.71424 9.35380 -0.007923 -0.000307 -0.006852
16.80686 7.77354 3.93443 0.013815 -0.003046 0.031469
18.44939 7.24125 4.33100 -0.005222 -0.002451 -0.019961
18.05928 5.88438 7.13866 0.047523 -0.088777 0.026697
14.99163 8.52203 6.25947 0.063158 -0.008778 -0.358756
15.44095 8.39891 7.92638 0.103947 -0.062861 0.258641
14.96911 6.97420 6.97155 0.117487 -0.536497 0.199973
14.80403 4.08226 3.93248 0.003749 -0.005668 0.002724
14.80645 5.62716 3.05113 -0.002470 -0.002206 0.004817
14.47167 5.60165 4.79366 0.000394 -0.003331 0.004454
17.45006 3.61649 5.73680 0.009091 -0.017607 -0.001832
17.40629 4.53609 2.27727 -0.006311 0.000724 -0.013358
19.89805 9.63101 8.09545 0.001337 -0.007525 0.008056
20.18889 10.19902 5.73525 -0.002229 -0.011529 -0.002762
18.14039 13.62332 9.04589 0.022512 -0.013692 -0.010241
18.47519 11.32130 9.87229 0.023766 0.026655 -0.030564
16.56162 12.88351 6.21953 -0.007913 0.005796 0.009690
18.56358 14.27842 6.37660 -0.000289 0.007492 0.009883
17.89663 11.74419 4.00870 0.065865 0.123480 0.078715
19.33849 12.58693 4.09570 -0.145123 -0.005398 0.069536
21.18898 12.03506 9.75770 0.123601 -0.121010 0.051143
21.05670 13.55601 9.08398 0.121112 0.161013 -0.068480
-----------------------------------------------------------------------------------
total drift: 0.016983 -0.041464 0.000991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9653238625 eV
energy without entropy= -383.0094497277 energy(sigma->0) = -382.98003248
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.679 1.526 0.018 2.223
4 0.672 1.492 0.013 2.176
5 0.679 1.544 0.018 2.242
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.676 0.986 0.336 1.998
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.895
12 0.671 0.977 0.346 1.994
13 0.672 0.958 0.318 1.948
14 0.674 0.964 0.270 1.907
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.242 2.954 0.010 4.206
20 1.244 2.952 0.011 4.206
21 1.245 2.953 0.011 4.208
22 1.235 2.970 0.005 4.210
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.231 0.014 3.208
30 0.964 2.241 0.014 3.219
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.161
33 0.149 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 0.160 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.164 0.002 0.000 0.166
40 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.168 0.003 0.000 0.171
56 0.163 0.002 0.000 0.165
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.13 55.90 3.07 92.09
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 297.265
User time (sec): 293.202
System time (sec): 4.063
Elapsed time (sec): 297.369
Maximum memory used (kb): 2845584.
Average memory used (kb): N/A
Minor page faults: 232591
Major page faults: 0
Voluntary context switches: 3249