iterations/neb0_image04_iter19_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 01:38:11
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 49 1.02 48 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.620 0.606 0.299- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 72 1.02 71 1.02 15 1.73
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.623- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.330 0.466- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.383- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.661 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 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)
0.354800640 0.545411270 0.422458670
0.367411080 0.436423690 0.568898880
0.458955500 0.530322000 0.411859420
0.587193690 0.337312310 0.309418920
0.523307750 0.379070180 0.463136910
0.510323600 0.237589490 0.267955280
0.335742070 0.512336470 0.533484970
0.409919710 0.587793520 0.418187000
0.230492760 0.495935840 0.556126540
0.174844560 0.412976870 0.679465460
0.226448510 0.347240540 0.523592650
0.582505620 0.370643710 0.426467970
0.571205670 0.248238020 0.291551060
0.648738900 0.490624440 0.460132590
0.639647440 0.599436110 0.597562730
0.609318980 0.625380440 0.408081260
0.339041180 0.572578540 0.608747540
0.282848030 0.490285160 0.525505600
0.411633170 0.631967090 0.513442750
0.410280880 0.638724560 0.330435740
0.611185790 0.321671260 0.494468550
0.605006480 0.445839660 0.431390830
0.586487750 0.209529020 0.385780480
0.600899270 0.211325960 0.211575060
0.210860800 0.417256700 0.587575780
0.227677290 0.359520540 0.409953780
0.127308280 0.461262170 0.672338170
0.633200390 0.571719950 0.487130190
0.620424180 0.605987760 0.298659140
0.692585340 0.619369620 0.634086600
0.354379500 0.504984140 0.372410310
0.329846780 0.582521840 0.400429150
0.362804060 0.604805240 0.595660210
0.364073020 0.395417300 0.520423860
0.354740090 0.418362130 0.633399860
0.403115120 0.447410510 0.577160200
0.490809010 0.557745420 0.411257600
0.457519540 0.499572430 0.351029470
0.459793940 0.496300630 0.469360050
0.436882910 0.661329360 0.523592960
0.438711600 0.647277430 0.301729390
0.224756160 0.541658660 0.634086350
0.205021040 0.522589600 0.478402580
0.161989230 0.341276970 0.687639540
0.197903150 0.437368600 0.761342230
0.272382500 0.325597930 0.548503120
0.193306380 0.293846790 0.543957850
0.254105460 0.383647710 0.382117710
0.199207680 0.370352730 0.376047460
0.127154110 0.508897370 0.696000840
0.104668930 0.455341820 0.622520770
0.567752020 0.369055240 0.263480290
0.622511730 0.342425750 0.289820440
0.609499020 0.274590690 0.476958570
0.504344300 0.411903480 0.418336270
0.521954760 0.400876170 0.530523770
0.506410950 0.330245420 0.465525830
0.501028070 0.184460700 0.263311080
0.501040610 0.261709370 0.204582080
0.489895450 0.260426750 0.320723670
0.589236840 0.161207830 0.383495550
0.587707710 0.207209470 0.152886240
0.670767150 0.461940710 0.540721960
0.680443250 0.490304950 0.383396240
0.612200550 0.661482230 0.604027990
0.623360190 0.546447990 0.659043580
0.559527190 0.624694430 0.415719120
0.626310910 0.694272140 0.426062010
0.604012920 0.567740690 0.268383420
0.652040670 0.609692240 0.274205570
0.713851220 0.582053780 0.651654050
0.709470910 0.658308880 0.606686550
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)
0.35480064 0.54541127 0.42245867
0.36741108 0.43642369 0.56889888
0.45895550 0.53032200 0.41185942
0.58719369 0.33731231 0.30941892
0.52330775 0.37907018 0.46313691
0.51032360 0.23758949 0.26795528
0.33574207 0.51233647 0.53348497
0.40991971 0.58779352 0.41818700
0.23049276 0.49593584 0.55612654
0.17484456 0.41297687 0.67946546
0.22644851 0.34724054 0.52359265
0.58250562 0.37064371 0.42646797
0.57120567 0.24823802 0.29155106
0.64873890 0.49062444 0.46013259
0.63964744 0.59943611 0.59756273
0.60931898 0.62538044 0.40808126
0.33904118 0.57257854 0.60874754
0.28284803 0.49028516 0.52550560
0.41163317 0.63196709 0.51344275
0.41028088 0.63872456 0.33043574
0.61118579 0.32167126 0.49446855
0.60500648 0.44583966 0.43139083
0.58648775 0.20952902 0.38578048
0.60089927 0.21132596 0.21157506
0.21086080 0.41725670 0.58757578
0.22767729 0.35952054 0.40995378
0.12730828 0.46126217 0.67233817
0.63320039 0.57171995 0.48713019
0.62042418 0.60598776 0.29865914
0.69258534 0.61936962 0.63408660
0.35437950 0.50498414 0.37241031
0.32984678 0.58252184 0.40042915
0.36280406 0.60480524 0.59566021
0.36407302 0.39541730 0.52042386
0.35474009 0.41836213 0.63339986
0.40311512 0.44741051 0.57716020
0.49080901 0.55774542 0.41125760
0.45751954 0.49957243 0.35102947
0.45979394 0.49630063 0.46936005
0.43688291 0.66132936 0.52359296
0.43871160 0.64727743 0.30172939
0.22475616 0.54165866 0.63408635
0.20502104 0.52258960 0.47840258
0.16198923 0.34127697 0.68763954
0.19790315 0.43736860 0.76134223
0.27238250 0.32559793 0.54850312
0.19330638 0.29384679 0.54395785
0.25410546 0.38364771 0.38211771
0.19920768 0.37035273 0.37604746
0.12715411 0.50889737 0.69600084
0.10466893 0.45534182 0.62252077
0.56775202 0.36905524 0.26348029
0.62251173 0.34242575 0.28982044
0.60949902 0.27459069 0.47695857
0.50434430 0.41190348 0.41833627
0.52195476 0.40087617 0.53052377
0.50641095 0.33024542 0.46552583
0.50102807 0.18446070 0.26331108
0.50104061 0.26170937 0.20458208
0.48989545 0.26042675 0.32072367
0.58923684 0.16120783 0.38349555
0.58770771 0.20720947 0.15288624
0.67076715 0.46194071 0.54072196
0.68044325 0.49030495 0.38339624
0.61220055 0.66148223 0.60402799
0.62336019 0.54644799 0.65904358
0.55952719 0.62469443 0.41571912
0.62631091 0.69427214 0.42606201
0.60401292 0.56774069 0.26838342
0.65204067 0.60969224 0.27420557
0.71385122 0.58205378 0.65165405
0.70947091 0.65830888 0.60668655
position of ions in cartesian coordinates (Angst):
10.64401920 10.90822540 6.33688005
11.02233240 8.72847380 8.53348320
13.76866500 10.60644000 6.17789130
17.61581070 6.74624620 4.64128380
15.69923250 7.58140360 6.94705365
15.30970800 4.75178980 4.01932920
10.07226210 10.24672940 8.00227455
12.29759130 11.75587040 6.27280500
6.91478280 9.91871680 8.34189810
5.24533680 8.25953740 10.19198190
6.79345530 6.94481080 7.85388975
17.47516860 7.41287420 6.39701955
17.13617010 4.96476040 4.37326590
19.46216700 9.81248880 6.90198885
19.18942320 11.98872220 8.96344095
18.27956940 12.50760880 6.12121890
10.17123540 11.45157080 9.13121310
8.48544090 9.80570320 7.88258400
12.34899510 12.63934180 7.70164125
12.30842640 12.77449120 4.95653610
18.33557370 6.43342520 7.41702825
18.15019440 8.91679320 6.47086245
17.59463250 4.19058040 5.78670720
18.02697810 4.22651920 3.17362590
6.32582400 8.34513400 8.81363670
6.83031870 7.19041080 6.14930670
3.81924840 9.22524340 10.08507255
18.99601170 11.43439900 7.30695285
18.61272540 12.11975520 4.47988710
20.77756020 12.38739240 9.51129900
10.63138500 10.09968280 5.58615465
9.89540340 11.65043680 6.00643725
10.88412180 12.09610480 8.93490315
10.92219060 7.90834600 7.80635790
10.64220270 8.36724260 9.50099790
12.09345360 8.94821020 8.65740300
14.72427030 11.15490840 6.16886400
13.72558620 9.99144860 5.26544205
13.79381820 9.92601260 7.04040075
13.10648730 13.22658720 7.85389440
13.16134800 12.94554860 4.52594085
6.74268480 10.83317320 9.51129525
6.15063120 10.45179200 7.17603870
4.85967690 6.82553940 10.31459310
5.93709450 8.74737200 11.42013345
8.17147500 6.51195860 8.22754680
5.79919140 5.87693580 8.15936775
7.62316380 7.67295420 5.73176565
5.97623040 7.40705460 5.64071190
3.81462330 10.17794740 10.44001260
3.14006790 9.10683640 9.33781155
17.03256060 7.38110480 3.95220435
18.67535190 6.84851500 4.34730660
18.28497060 5.49181380 7.15437855
15.13032900 8.23806960 6.27504405
15.65864280 8.01752340 7.95785655
15.19232850 6.60490840 6.98288745
15.03084210 3.68921400 3.94966620
15.03121830 5.23418740 3.06873120
14.69686350 5.20853500 4.81085505
17.67710520 3.22415660 5.75243325
17.63123130 4.14418940 2.29329360
20.12301450 9.23881420 8.11082940
20.41329750 9.80609900 5.75094360
18.36601650 13.22964460 9.06041985
18.70080570 10.92895980 9.88565370
16.78581570 12.49388860 6.23578680
18.78932730 13.88544280 6.39093015
18.12038760 11.35481380 4.02575130
19.56122010 12.19384480 4.11308355
21.41553660 11.64107560 9.77481075
21.28412730 13.16617760 9.10029825
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2379
Maximum index for augmentation-charges 4252 (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 : 306
total energy-change (2. order) : 0.1618953E+04 (-0.4228065E+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 = 14853.46742581
-Hartree energ DENC = -20371.47203780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75968259
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01824397
eigenvalues EBANDS = -932.63383350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.95294531 eV
energy without entropy = 1618.97118928 energy(sigma->0) = 1618.95902663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320904E+04 (-0.1241985E+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 = 14853.46742581
-Hartree energ DENC = -20371.47203780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75968259
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04717344
eigenvalues EBANDS = -2253.60315989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.04903633 eV
energy without entropy = 298.00186288 energy(sigma->0) = 298.03331184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521499E+03 (-0.6485612E+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 = 14853.46742581
-Hartree energ DENC = -20371.47203780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75968259
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01967636
eigenvalues EBANDS = -2905.72552537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10082623 eV
energy without entropy = -354.12050259 energy(sigma->0) = -354.10738501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7916091E+02 (-0.7881986E+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 = 14853.46742581
-Hartree energ DENC = -20371.47203780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75968259
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03009886
eigenvalues EBANDS = -2984.89685520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26173356 eV
energy without entropy = -433.29183243 energy(sigma->0) = -433.27176652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844234E+01 (-0.1841992E+01)
number of electron 184.0000007 magnetization
augmentation part 8.2938693 magnetization
Broyden mixing:
rms(total) = 0.42662E+01 rms(broyden)= 0.42637E+01
rms(prec ) = 0.44265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -20371.47203780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75968259
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03028213
eigenvalues EBANDS = -2986.74127220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10596729 eV
energy without entropy = -435.13624942 energy(sigma->0) = -435.11606133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4604171E+02 (-0.1504987E+02)
number of electron 184.0000002 magnetization
augmentation part 6.3965613 magnetization
Broyden mixing:
rms(total) = 0.20843E+01 rms(broyden)= 0.20835E+01
rms(prec ) = 0.21222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -20798.21481524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11241164
PAW double counting = 10128.49276045 -9983.00783760
entropy T*S EENTRO = 0.04206513
eigenvalues EBANDS = -2534.19797490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06425911 eV
energy without entropy = -389.10632424 energy(sigma->0) = -389.07828082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3496863E+01 (-0.1249633E+01)
number of electron 184.0000002 magnetization
augmentation part 6.1009548 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -20938.10912631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31622114
PAW double counting = 15037.02923120 -14892.26374379
entropy T*S EENTRO = 0.04266938
eigenvalues EBANDS = -2398.29177933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56739630 eV
energy without entropy = -385.61006568 energy(sigma->0) = -385.58161943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1438439E+01 (-0.2364344E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1987527 magnetization
Broyden mixing:
rms(total) = 0.42853E+00 rms(broyden)= 0.42847E+00
rms(prec ) = 0.44695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
2.2772 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21008.56968471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29340989
PAW double counting = 17261.67595322 -17117.12060877
entropy T*S EENTRO = 0.02734945
eigenvalues EBANDS = -2330.14450776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12895726 eV
energy without entropy = -384.15630671 energy(sigma->0) = -384.13807375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5684287E+00 (-0.6053588E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1683305 magnetization
Broyden mixing:
rms(total) = 0.10415E+00 rms(broyden)= 0.10403E+00
rms(prec ) = 0.12342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
2.2800 1.0152 1.0152 1.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21089.50646063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50926565
PAW double counting = 18947.10870356 -18802.86025294
entropy T*S EENTRO = 0.03804550
eigenvalues EBANDS = -2252.55896107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56052852 eV
energy without entropy = -383.59857402 energy(sigma->0) = -383.57321035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.3814060E-01 (-0.3807729E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1554531 magnetization
Broyden mixing:
rms(total) = 0.11095E+00 rms(broyden)= 0.11066E+00
rms(prec ) = 0.12905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
2.2614 1.3289 1.0226 1.0226 0.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21109.46064877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04606621
PAW double counting = 19005.36559892 -18861.07070134
entropy T*S EENTRO = 0.03914163
eigenvalues EBANDS = -2233.15097598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52238792 eV
energy without entropy = -383.56152954 energy(sigma->0) = -383.53543513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2810049E-01 (-0.2211867E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1551402 magnetization
Broyden mixing:
rms(total) = 0.73867E-01 rms(broyden)= 0.73524E-01
rms(prec ) = 0.87750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.2678 1.3399 1.0020 1.0020 0.8271 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21116.45538197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18431663
PAW double counting = 19005.49361930 -18861.16767444
entropy T*S EENTRO = 0.04391075
eigenvalues EBANDS = -2226.30220910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49428743 eV
energy without entropy = -383.53819818 energy(sigma->0) = -383.50892435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1123298E-01 (-0.5477105E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1547065 magnetization
Broyden mixing:
rms(total) = 0.51913E-01 rms(broyden)= 0.51829E-01
rms(prec ) = 0.66471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.2325 2.2325 1.1136 1.1136 0.7708 0.6087 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21124.35266018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34272503
PAW double counting = 19010.73381208 -18866.38000167
entropy T*S EENTRO = 0.04191820
eigenvalues EBANDS = -2218.57797931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48305445 eV
energy without entropy = -383.52497264 energy(sigma->0) = -383.49702718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1686002E-01 (-0.7300492E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1554201 magnetization
Broyden mixing:
rms(total) = 0.45867E-01 rms(broyden)= 0.45686E-01
rms(prec ) = 0.55954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.4377 2.4377 1.1137 1.1137 0.8693 0.8693 0.3791 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21144.25465515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68840336
PAW double counting = 18985.61619980 -18841.19008104
entropy T*S EENTRO = 0.04117329
eigenvalues EBANDS = -2199.07636609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46619443 eV
energy without entropy = -383.50736772 energy(sigma->0) = -383.47991886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4142696E-02 (-0.3359076E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1527320 magnetization
Broyden mixing:
rms(total) = 0.20824E-01 rms(broyden)= 0.20677E-01
rms(prec ) = 0.30695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
2.8948 2.6096 1.0411 1.0411 0.9749 0.9749 0.7561 0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21154.28314011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87463544
PAW double counting = 18984.52861769 -18840.08736788
entropy T*S EENTRO = 0.04025557
eigenvalues EBANDS = -2189.24418384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46205174 eV
energy without entropy = -383.50230730 energy(sigma->0) = -383.47547026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3961319E-02 (-0.8312278E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1504112 magnetization
Broyden mixing:
rms(total) = 0.18925E-01 rms(broyden)= 0.18878E-01
rms(prec ) = 0.25397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
3.2358 2.5094 1.0625 1.0625 1.1708 1.1708 1.0098 0.5586 0.4270 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21165.66393598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04191703
PAW double counting = 18963.11823357 -18818.65747288
entropy T*S EENTRO = 0.04034744
eigenvalues EBANDS = -2178.05423364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46601305 eV
energy without entropy = -383.50636050 energy(sigma->0) = -383.47946220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1036960E-01 (-0.3869857E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1494356 magnetization
Broyden mixing:
rms(total) = 0.10119E-01 rms(broyden)= 0.10089E-01
rms(prec ) = 0.15450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
3.8847 2.4704 1.9810 1.0082 1.0082 1.1544 1.1544 0.9556 0.5725 0.4274
0.3617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21173.04742992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11141046
PAW double counting = 18950.45183830 -18805.98647704
entropy T*S EENTRO = 0.03936767
eigenvalues EBANDS = -2170.75422353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47638265 eV
energy without entropy = -383.51575032 energy(sigma->0) = -383.48950521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1445346E-01 (-0.4031241E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1488955 magnetization
Broyden mixing:
rms(total) = 0.86951E-02 rms(broyden)= 0.86694E-02
rms(prec ) = 0.11215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
4.7895 2.5193 2.4088 0.9978 0.9978 1.0930 1.0930 1.0164 1.0164 0.5556
0.3613 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21181.97949578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18012833
PAW double counting = 18935.30099464 -18790.83360818
entropy T*S EENTRO = 0.03966418
eigenvalues EBANDS = -2161.90765070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49083611 eV
energy without entropy = -383.53050029 energy(sigma->0) = -383.50405750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8646770E-02 (-0.1958521E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1489816 magnetization
Broyden mixing:
rms(total) = 0.56328E-02 rms(broyden)= 0.56172E-02
rms(prec ) = 0.71290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
5.1191 2.4997 2.4997 1.1141 1.0938 1.0938 1.0165 1.0165 0.8806 0.8806
0.5436 0.4336 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21186.03611679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19651532
PAW double counting = 18930.92139409 -18786.45275299
entropy T*S EENTRO = 0.03922183
eigenvalues EBANDS = -2157.87687574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49948288 eV
energy without entropy = -383.53870471 energy(sigma->0) = -383.51255682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6835217E-02 (-0.3943846E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1491090 magnetization
Broyden mixing:
rms(total) = 0.39100E-02 rms(broyden)= 0.39075E-02
rms(prec ) = 0.49805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
5.7919 2.7713 2.4980 1.6791 1.3627 1.2093 1.0313 1.0313 0.9326 0.9326
0.8322 0.5491 0.4333 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21187.45507696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19340016
PAW double counting = 18934.68096083 -18790.21156089
entropy T*S EENTRO = 0.03935570
eigenvalues EBANDS = -2156.46252834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50631810 eV
energy without entropy = -383.54567379 energy(sigma->0) = -383.51943666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8485810E-02 (-0.5879810E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1488951 magnetization
Broyden mixing:
rms(total) = 0.21673E-02 rms(broyden)= 0.21627E-02
rms(prec ) = 0.27844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5939
6.8612 3.1304 2.2446 2.2446 1.2221 1.2221 1.0189 1.0189 0.9030 0.9030
0.8986 0.8986 0.5480 0.4334 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21188.98500742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18764245
PAW double counting = 18942.93714228 -18798.46678480
entropy T*S EENTRO = 0.03938518
eigenvalues EBANDS = -2154.93631300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51480391 eV
energy without entropy = -383.55418909 energy(sigma->0) = -383.52793230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2569755E-02 (-0.8510120E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1488816 magnetization
Broyden mixing:
rms(total) = 0.16045E-02 rms(broyden)= 0.16043E-02
rms(prec ) = 0.20417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
7.4402 3.5319 2.3075 2.3075 1.4189 1.4189 0.9608 0.9608 1.0895 1.0895
1.0022 1.0022 0.8083 0.5484 0.4334 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21189.47522312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18351164
PAW double counting = 18942.42595542 -18797.95475864
entropy T*S EENTRO = 0.03934793
eigenvalues EBANDS = -2154.44533830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51737366 eV
energy without entropy = -383.55672159 energy(sigma->0) = -383.53048964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3218021E-02 (-0.2201269E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1489211 magnetization
Broyden mixing:
rms(total) = 0.97855E-03 rms(broyden)= 0.97770E-03
rms(prec ) = 0.12045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
7.5566 3.8176 2.3579 2.3579 1.3938 1.3938 1.1906 0.9458 0.9458 1.0002
1.0002 1.0088 1.0088 0.7839 0.5482 0.4334 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21189.65841974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17694364
PAW double counting = 18942.38218313 -18797.91066301
entropy T*S EENTRO = 0.03932819
eigenvalues EBANDS = -2154.25909529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52059168 eV
energy without entropy = -383.55991988 energy(sigma->0) = -383.53370108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7860745E-03 (-0.2758503E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1488237 magnetization
Broyden mixing:
rms(total) = 0.83998E-03 rms(broyden)= 0.83901E-03
rms(prec ) = 0.10019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
7.9242 4.1917 2.5047 2.5047 1.4227 1.4227 1.3939 1.3939 0.9557 0.9557
1.0524 1.0524 1.0076 0.3612 0.4334 0.5484 0.8143 0.8143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21189.71946728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17671068
PAW double counting = 18943.08346383 -18798.61217828
entropy T*S EENTRO = 0.03930482
eigenvalues EBANDS = -2154.19834295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52137776 eV
energy without entropy = -383.56068258 energy(sigma->0) = -383.53447936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7859979E-03 (-0.5352182E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1487850 magnetization
Broyden mixing:
rms(total) = 0.68431E-03 rms(broyden)= 0.68354E-03
rms(prec ) = 0.76572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
8.1779 4.8319 2.5329 2.5329 1.8116 1.1489 1.1489 1.2638 1.2638 0.9423
0.9423 1.0182 1.0182 0.9484 0.9484 0.3612 0.4334 0.5484 0.7948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21189.74563950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17536106
PAW double counting = 18943.11488606 -18798.64349068
entropy T*S EENTRO = 0.03932150
eigenvalues EBANDS = -2154.17173359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52216375 eV
energy without entropy = -383.56148526 energy(sigma->0) = -383.53527092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2215878E-03 (-0.7166759E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1487832 magnetization
Broyden mixing:
rms(total) = 0.39668E-03 rms(broyden)= 0.39641E-03
rms(prec ) = 0.46656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7540
8.5071 5.0182 2.6809 2.6809 1.8770 1.2441 1.2441 1.3593 1.2565 1.2565
0.9563 0.9563 1.0283 1.0283 0.3612 0.4334 0.5484 0.9951 0.8242 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21189.74926181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17503233
PAW double counting = 18943.07677608 -18798.60550537
entropy T*S EENTRO = 0.03932118
eigenvalues EBANDS = -2154.16787916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52238534 eV
energy without entropy = -383.56170652 energy(sigma->0) = -383.53549240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2131823E-03 (-0.1431278E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1487843 magnetization
Broyden mixing:
rms(total) = 0.36271E-03 rms(broyden)= 0.36219E-03
rms(prec ) = 0.40369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
8.5531 5.3670 2.9097 2.5692 2.0032 1.0748 1.0748 1.4223 1.2340 1.2340
0.9561 0.9561 1.1198 1.0098 1.0098 0.3612 0.4334 0.5484 0.8736 0.8736
0.8227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21189.75270951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17467821
PAW double counting = 18942.29595536 -18797.82467968
entropy T*S EENTRO = 0.03932247
eigenvalues EBANDS = -2154.16429679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52259852 eV
energy without entropy = -383.56192099 energy(sigma->0) = -383.53570601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6654722E-04 (-0.1618110E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1487806 magnetization
Broyden mixing:
rms(total) = 0.22775E-03 rms(broyden)= 0.22771E-03
rms(prec ) = 0.26571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7737
8.7475 5.4562 3.1043 2.4549 2.0457 2.0457 1.1189 1.1189 1.3650 1.3650
1.3010 0.9542 0.9542 1.0488 1.0488 0.3612 0.4334 0.5484 0.9454 0.9015
0.8507 0.8507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21189.75124734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17471526
PAW double counting = 18942.29827435 -18797.82702107
entropy T*S EENTRO = 0.03932555
eigenvalues EBANDS = -2154.16584324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52266507 eV
energy without entropy = -383.56199062 energy(sigma->0) = -383.53577359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.8453524E-04 (-0.5235078E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1487852 magnetization
Broyden mixing:
rms(total) = 0.24860E-03 rms(broyden)= 0.24830E-03
rms(prec ) = 0.26490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8047
8.8191 5.8714 3.7229 2.5547 2.5547 2.0945 1.0596 1.0596 1.2648 1.2648
1.2941 0.3612 0.4334 0.9489 0.9489 1.0510 1.0510 0.5484 1.0284 0.9651
0.9651 0.8229 0.8229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21189.75844986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17483229
PAW double counting = 18942.27281993 -18797.80157209
entropy T*S EENTRO = 0.03932147
eigenvalues EBANDS = -2154.15883275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52274961 eV
energy without entropy = -383.56207108 energy(sigma->0) = -383.53585676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3310251E-04 (-0.1522962E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1487823 magnetization
Broyden mixing:
rms(total) = 0.24871E-03 rms(broyden)= 0.24866E-03
rms(prec ) = 0.26003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7865
8.8418 5.9640 3.8636 2.5818 2.5818 2.1190 1.3425 1.3425 1.0114 1.0114
1.2280 1.2280 0.9547 0.9547 0.3612 0.4334 1.0298 1.0298 1.0053 1.0053
0.5484 0.8248 0.8248 0.7893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21189.75897208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17489708
PAW double counting = 18942.19825953 -18797.72704473
entropy T*S EENTRO = 0.03931845
eigenvalues EBANDS = -2154.15837236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52278271 eV
energy without entropy = -383.56210116 energy(sigma->0) = -383.53588886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8137680E-05 (-0.5411276E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1487823 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.46742581
-Hartree energ DENC = -21189.75703945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17487970
PAW double counting = 18942.22486071 -18797.75364598
entropy T*S EENTRO = 0.03931660
eigenvalues EBANDS = -2154.16029384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52279085 eV
energy without entropy = -383.56210745 energy(sigma->0) = -383.53589638
--------------------------------------------------------------------------------------------------------
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 -57.6036 2 -57.5232 3 -57.9059 4 -57.7107 5 -57.6147
6 -58.0395 7 -93.1694 8 -93.4639 9 -93.2829 10 -92.9992
11 -92.9522 12 -93.2462 13 -93.6070 14 -93.2947 15 -93.0346
16 -93.1756 17 -79.4735 18 -79.9089 19 -80.4028 20 -80.1566
21 -79.5704 22 -79.9331 23 -80.5215 24 -80.2943 25 -72.1635
26 -72.3432 27 -72.4880 28 -72.1552 29 -72.6604 30 -72.3814
31 -41.7091 32 -41.6307 33 -43.5214 34 -41.3362 35 -41.2826
36 -41.3690 37 -41.7127 38 -41.7551 39 -41.6919 40 -44.7503
41 -44.5686 42 -40.0396 43 -39.9403 44 -40.0032 45 -39.9964
46 -39.9075 47 -39.9850 48 -43.0506 49 -43.0717 50 -43.1820
51 -43.2005 52 -41.8404 53 -41.7436 54 -43.6541 55 -41.4681
56 -41.4011 57 -41.4711 58 -41.8223 59 -41.8761 60 -41.8104
61 -44.8337 62 -44.7358 63 -40.0730 64 -40.0146 65 -40.1093
66 -40.0878 67 -40.1343 68 -40.1520 69 -43.3667 70 -43.3183
71 -43.1153 72 -43.1365
E-fermi : -5.3369 XC(G=0): -1.0404 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0808 2.00000
2 -24.9139 2.00000
3 -24.5163 2.00000
4 -24.4075 2.00000
5 -24.2730 2.00000
6 -24.2010 2.00000
7 -23.7474 2.00000
8 -23.6770 2.00000
9 -20.8420 2.00000
10 -20.6733 2.00000
11 -20.5453 2.00000
12 -20.4877 2.00000
13 -19.8014 2.00000
14 -19.7238 2.00000
15 -17.3401 2.00000
16 -17.2313 2.00000
17 -16.8516 2.00000
18 -16.7357 2.00000
19 -16.4418 2.00000
20 -16.3446 2.00000
21 -13.7534 2.00000
22 -13.7274 2.00000
23 -13.4723 2.00000
24 -13.3252 2.00000
25 -13.0257 2.00000
26 -12.9627 2.00000
27 -12.5532 2.00000
28 -12.4174 2.00000
29 -12.4061 2.00000
30 -12.3271 2.00000
31 -11.8354 2.00000
32 -11.7527 2.00000
33 -11.7378 2.00000
34 -11.5986 2.00000
35 -11.5307 2.00000
36 -11.4608 2.00000
37 -10.7328 2.00000
38 -10.6288 2.00000
39 -10.3296 2.00000
40 -10.2421 2.00000
41 -10.0551 2.00000
42 -9.9900 2.00000
43 -9.8905 2.00000
44 -9.8150 2.00000
45 -9.8070 2.00000
46 -9.7859 2.00000
47 -9.7172 2.00000
48 -9.6436 2.00000
49 -9.5507 2.00000
50 -9.5051 2.00000
51 -9.3799 2.00000
52 -9.3402 2.00000
53 -9.2676 2.00000
54 -9.1796 2.00000
55 -9.1669 2.00000
56 -9.1065 2.00000
57 -8.8499 2.00000
58 -8.8045 2.00000
59 -8.7596 2.00000
60 -8.7017 2.00000
61 -8.6423 2.00000
62 -8.4800 2.00000
63 -8.3281 2.00000
64 -8.2513 2.00000
65 -8.2290 2.00000
66 -8.1427 2.00000
67 -8.0368 2.00000
68 -8.0169 2.00000
69 -7.8634 2.00000
70 -7.7895 2.00000
71 -7.7409 2.00000
72 -7.5568 2.00000
73 -7.4915 2.00000
74 -7.4130 2.00000
75 -7.3347 2.00000
76 -7.2480 2.00000
77 -7.2052 2.00000
78 -7.1409 2.00000
79 -7.0765 2.00000
80 -7.0140 2.00000
81 -6.8820 2.00000
82 -6.8468 2.00000
83 -6.7261 2.00000
84 -6.6622 2.00000
85 -6.2692 2.00000
86 -6.2528 2.00000
87 -6.0485 2.00001
88 -6.0271 2.00001
89 -5.8306 2.00266
90 -5.5646 2.06835
91 -5.5209 2.02933
92 -5.4714 1.89964
93 -0.9447 -0.00000
94 -0.7258 -0.00000
95 -0.5566 -0.00000
96 -0.4642 -0.00000
97 -0.2893 -0.00000
98 -0.2775 -0.00000
99 -0.1170 -0.00000
100 -0.0435 -0.00000
101 0.0336 0.00000
102 0.1898 0.00000
103 0.2140 0.00000
104 0.2403 0.00000
105 0.2908 0.00000
106 0.3485 0.00000
107 0.4069 0.00000
108 0.4274 0.00000
109 0.4725 0.00000
110 0.4864 0.00000
111 0.5294 0.00000
112 0.5743 0.00000
113 0.6100 0.00000
114 0.6612 0.00000
115 0.7091 0.00000
116 0.7133 0.00000
117 0.7436 0.00000
118 0.7713 0.00000
119 0.8174 0.00000
120 0.8358 0.00000
121 0.8484 0.00000
122 0.8821 0.00000
123 0.9137 0.00000
124 0.9233 0.00000
125 0.9927 0.00000
126 1.0142 0.00000
127 1.0558 0.00000
128 1.0663 0.00000
129 1.0906 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
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.117 0.086 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -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 3058.25421 5548.76491 6246.43597 1029.52432 1063.78628 -902.49517
Hartree 5135.90165 7573.13033 8480.70913 802.28311 900.21169 -860.41170
E(xc) -724.08518 -723.61067 -724.11833 0.69908 0.40757 0.00969
Local -10175.20435-15084.16096-16731.56021 -1789.33303 -1950.90406 1775.42351
n-local -63.52892 -63.60213 -66.36158 0.30078 0.47300 1.10725
augment 10.07015 9.30241 11.91286 -2.13881 -0.59342 -0.50030
Kinetic 2734.50628 2716.74841 2758.88940 -41.63342 -13.30000 -13.00252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3234262 -10.6649567 -11.3300059 -0.2979852 0.0810658 0.1307575
in kB -2.0157930 -1.8985724 -2.0169643 -0.0530472 0.0144313 0.0232774
external PRESSURE = -1.9771099 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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-.229E+02 -.643E+02 0.721E+00 0.240E+02 0.671E+02 -.192E+00 -.102E+01 -.285E+01 -.540E+00 -.227E-05 -.837E-04 0.106E-05
0.195E+02 0.330E+02 0.662E+02 -.231E+02 -.383E+02 -.695E+02 0.354E+01 0.536E+01 0.328E+01 0.408E-04 0.117E-03 0.751E-04
-.890E+02 -.248E+02 0.534E+02 0.955E+02 0.254E+02 -.560E+02 -.662E+01 -.602E+00 0.263E+01 -.160E-03 -.928E-05 0.880E-04
-.782E+02 0.420E+02 -.377E+02 0.827E+02 -.473E+02 0.397E+02 -.450E+01 0.527E+01 -.198E+01 -.218E-03 0.156E-03 -.107E-03
-.672E+02 -.727E+02 0.140E+02 0.708E+02 0.784E+02 -.169E+02 -.357E+01 -.559E+01 0.282E+01 -.190E-03 -.231E-03 0.600E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.216E+02 0.927E+02 0.625E-12 -.142E-13 0.128E-12 0.429E+02 -.216E+02 -.927E+02 0.401E-02 0.183E-02 0.138E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64402 10.90823 6.33688 -0.002021 0.005846 -0.003699
11.02233 8.72847 8.53348 -0.002570 -0.006824 -0.001391
13.76867 10.60644 6.17789 -0.012722 0.018189 -0.009601
17.61581 6.74625 4.64128 0.003740 -0.009734 -0.000582
15.69923 7.58140 6.94705 0.003704 -0.015798 0.026419
15.30971 4.75179 4.01933 -0.001341 -0.005338 0.002898
10.07226 10.24673 8.00227 -0.017647 -0.003109 -0.003582
12.29759 11.75587 6.27281 -0.002875 0.007016 0.002384
6.91478 9.91872 8.34190 0.007638 -0.002727 -0.003645
5.24534 8.25954 10.19198 0.003717 0.005032 -0.000804
6.79346 6.94481 7.85389 -0.010160 -0.003374 -0.002152
17.47517 7.41287 6.39702 -0.008471 -0.003544 0.010424
17.13617 4.96476 4.37327 0.010567 -0.005331 -0.004849
19.46217 9.81249 6.90199 0.004381 0.015948 -0.016402
19.18942 11.98872 8.96344 0.149153 0.051952 0.018298
18.27957 12.50761 6.12122 -0.048117 0.026913 0.125977
10.17124 11.45157 9.13121 0.024605 0.026243 0.000055
8.48544 9.80570 7.88258 0.006793 0.000198 0.000752
12.34900 12.63934 7.70164 0.002085 0.018073 -0.000118
12.30843 12.77449 4.95654 0.027015 0.030631 -0.015801
18.33557 6.43343 7.41703 0.024509 0.027373 -0.001016
18.15019 8.91679 6.47086 -0.001234 -0.010126 0.004889
17.59463 4.19058 5.78671 -0.000469 0.017832 -0.004229
18.02698 4.22652 3.17363 0.009672 0.008101 0.022561
6.32582 8.34513 8.81364 -0.003146 0.001083 -0.001967
6.83032 7.19041 6.14931 0.017787 -0.000458 0.001802
3.81925 9.22524 10.08507 0.008076 0.008062 0.013846
18.99601 11.43440 7.30695 -0.010683 -0.000682 -0.028806
18.61273 12.11976 4.47989 0.124138 -0.026002 -0.127332
20.77756 12.38739 9.51130 -0.191494 -0.047808 -0.001091
10.63139 10.09968 5.58615 0.003827 0.002984 0.000208
9.89540 11.65044 6.00644 -0.013019 -0.002914 0.000262
10.88412 12.09610 8.93490 -0.024604 -0.024706 0.005136
10.92219 7.90835 7.80636 0.000375 -0.003895 -0.000350
10.64220 8.36724 9.50100 0.000315 -0.000055 0.002637
12.09345 8.94821 8.65740 0.007467 0.000307 0.000674
14.72427 11.15491 6.16886 -0.001027 0.016636 -0.003910
13.72559 9.99145 5.26544 -0.007980 0.010554 -0.002813
13.79382 9.92601 7.04040 -0.016077 0.005394 0.013633
13.10649 13.22659 7.85389 -0.012314 -0.001101 -0.000540
13.16135 12.94555 4.52594 -0.040950 -0.001528 0.018424
6.74268 10.83317 9.51130 0.001045 -0.001230 -0.002093
6.15063 10.45179 7.17604 0.001646 -0.001782 -0.001535
4.85968 6.82554 10.31459 0.001671 -0.004070 0.005161
5.93709 8.74737 11.42013 0.000045 0.002208 -0.004075
8.17147 6.51196 8.22755 0.000438 -0.002782 -0.002177
5.79919 5.87694 8.15937 0.002508 0.001512 -0.000318
7.62316 7.67295 5.73177 -0.012208 -0.007385 0.006166
5.97623 7.40705 5.64071 -0.009414 0.002529 -0.004504
3.81462 10.17795 10.44001 0.002164 -0.007959 -0.004643
3.14007 9.10684 9.33781 -0.004913 -0.002017 -0.005245
17.03256 7.38110 3.95220 0.002451 0.003935 0.005461
18.67535 6.84851 4.34731 0.008291 -0.000267 -0.007904
18.28497 5.49181 7.15438 0.009616 -0.042142 -0.003952
15.13033 8.23807 6.27504 0.000814 -0.011249 -0.017118
15.65864 8.01752 7.95786 0.004687 -0.023975 -0.022790
15.19233 6.60491 6.98289 0.021784 -0.008054 0.008942
15.03084 3.68921 3.94967 0.005976 -0.000455 0.003521
15.03122 5.23419 3.06873 -0.002920 0.001675 0.001754
14.69686 5.20854 4.81086 -0.001806 -0.000068 0.005465
17.67711 3.22416 5.75243 0.007783 -0.010755 -0.004057
17.63123 4.14419 2.29329 -0.011582 0.000980 -0.021316
20.12301 9.23881 8.11083 0.004883 -0.007068 0.009874
20.41330 9.80610 5.75094 -0.007054 -0.001057 0.006900
18.36602 13.22964 9.06042 -0.017504 0.019108 -0.003942
18.70081 10.92896 9.88565 -0.015464 -0.032718 0.021593
16.78582 12.49389 6.23579 0.021626 0.003543 -0.002569
18.78933 13.88544 6.39093 -0.002072 -0.016213 -0.011795
18.12039 11.35481 4.02575 -0.031501 -0.012696 -0.011459
19.56122 12.19384 4.11308 -0.072414 -0.001094 0.035402
21.41554 11.64108 9.77481 0.035344 -0.019384 0.006306
21.28413 13.16618 9.10030 0.045440 0.049619 -0.021649
-----------------------------------------------------------------------------------
total drift: -0.017341 -0.036139 0.018599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5227908461 eV
energy without entropy= -383.5621074453 energy(sigma->0) = -383.53589638
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.506 0.017 2.195
4 0.672 1.492 0.013 2.177
5 0.672 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.961 0.317 1.950
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.240 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.203
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.213
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
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 0.149 0.006 0.000 0.156
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 297.156
User time (sec): 293.117
System time (sec): 4.039
Elapsed time (sec): 297.237
Maximum memory used (kb): 2887784.
Average memory used (kb): N/A
Minor page faults: 236134
Major page faults: 0
Voluntary context switches: 4075