iterations/neb0_image06_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 00:39:19
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 0.359 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.521 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.414 0.578 0.419- 20 1.66 19 1.68 3 1.86 1 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.568 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.286 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.607 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.455 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 49 1.02 48 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.581 0.487- 14 1.73 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.633- 72 1.01 71 1.01 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.495 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.463 0.487 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.421 0.418- 5 1.09
56 0.518 0.411 0.530- 5 1.10
57 0.503 0.340 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.609 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.01
72 0.706 0.668 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)
0.358514510 0.535717810 0.423015820
0.371105620 0.426746290 0.569424050
0.462291280 0.521415570 0.412265250
0.583449610 0.346960160 0.308914550
0.519968610 0.388158400 0.462868500
0.506605460 0.247250870 0.267338550
0.339448860 0.502725010 0.534026850
0.413529540 0.578355730 0.418645430
0.234245090 0.486300320 0.556663790
0.178551130 0.403286390 0.680008150
0.230170040 0.337602110 0.524174980
0.578769750 0.380297910 0.426036830
0.567505010 0.257893920 0.290940490
0.645072190 0.500351710 0.459581500
0.636000320 0.609107980 0.596930820
0.605649980 0.635136540 0.407590230
0.342739290 0.562937510 0.609273370
0.286498480 0.480644080 0.526100510
0.415360130 0.622231090 0.513952120
0.413986310 0.628929780 0.330819550
0.607443960 0.331378650 0.493948470
0.601257930 0.455496300 0.430837290
0.582720580 0.219205940 0.385233760
0.597214810 0.220922110 0.211061820
0.214580070 0.407610250 0.588137500
0.231392950 0.349916590 0.410540920
0.131021510 0.451587660 0.672818200
0.629499270 0.581406100 0.486580460
0.616643200 0.616006660 0.297909260
0.688933410 0.628914190 0.633234760
0.358060080 0.495290500 0.372944180
0.333582230 0.572849140 0.400974290
0.366507500 0.595130470 0.596220540
0.367780670 0.385739120 0.520930860
0.358438620 0.408675980 0.633925210
0.406826650 0.437718000 0.577712820
0.494500300 0.547923210 0.411856790
0.461153080 0.490144100 0.351808150
0.463234940 0.487355860 0.469622510
0.440591240 0.651574690 0.524129470
0.442409150 0.637579760 0.302295410
0.228447690 0.531980430 0.634677680
0.208713590 0.512891800 0.478976770
0.165664750 0.331577320 0.688124920
0.201587190 0.427625750 0.761877150
0.276093170 0.315924530 0.549079280
0.197044580 0.284202050 0.544475030
0.257819450 0.373972390 0.382640970
0.202921790 0.360647840 0.376582980
0.130842620 0.499186290 0.696565510
0.108363390 0.445655130 0.623035800
0.564033820 0.378721740 0.262914370
0.618783900 0.352095660 0.289304780
0.605764620 0.284301520 0.476423760
0.501148310 0.420599190 0.418047000
0.518268320 0.410507370 0.529683390
0.502713240 0.339879960 0.465010550
0.497276520 0.194147380 0.262714500
0.497352320 0.271408280 0.203975340
0.486193120 0.270139490 0.320109880
0.585472190 0.170879470 0.383003240
0.584013470 0.216853010 0.152380260
0.667073280 0.471592210 0.540250060
0.676763630 0.499986080 0.382921020
0.608505270 0.671218330 0.603644540
0.619659610 0.556121850 0.658752220
0.555867850 0.634259090 0.415226870
0.622600590 0.703967860 0.425696080
0.600353140 0.577257840 0.267855580
0.648415170 0.619390160 0.273618900
0.710114230 0.591791130 0.651082450
0.705707830 0.667870750 0.606141430
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)
0.35851451 0.53571781 0.42301582
0.37110562 0.42674629 0.56942405
0.46229128 0.52141557 0.41226525
0.58344961 0.34696016 0.30891455
0.51996861 0.38815840 0.46286850
0.50660546 0.24725087 0.26733855
0.33944886 0.50272501 0.53402685
0.41352954 0.57835573 0.41864543
0.23424509 0.48630032 0.55666379
0.17855113 0.40328639 0.68000815
0.23017004 0.33760211 0.52417498
0.57876975 0.38029791 0.42603683
0.56750501 0.25789392 0.29094049
0.64507219 0.50035171 0.45958150
0.63600032 0.60910798 0.59693082
0.60564998 0.63513654 0.40759023
0.34273929 0.56293751 0.60927337
0.28649848 0.48064408 0.52610051
0.41536013 0.62223109 0.51395212
0.41398631 0.62892978 0.33081955
0.60744396 0.33137865 0.49394847
0.60125793 0.45549630 0.43083729
0.58272058 0.21920594 0.38523376
0.59721481 0.22092211 0.21106182
0.21458007 0.40761025 0.58813750
0.23139295 0.34991659 0.41054092
0.13102151 0.45158766 0.67281820
0.62949927 0.58140610 0.48658046
0.61664320 0.61600666 0.29790926
0.68893341 0.62891419 0.63323476
0.35806008 0.49529050 0.37294418
0.33358223 0.57284914 0.40097429
0.36650750 0.59513047 0.59622054
0.36778067 0.38573912 0.52093086
0.35843862 0.40867598 0.63392521
0.40682665 0.43771800 0.57771282
0.49450030 0.54792321 0.41185679
0.46115308 0.49014410 0.35180815
0.46323494 0.48735586 0.46962251
0.44059124 0.65157469 0.52412947
0.44240915 0.63757976 0.30229541
0.22844769 0.53198043 0.63467768
0.20871359 0.51289180 0.47897677
0.16566475 0.33157732 0.68812492
0.20158719 0.42762575 0.76187715
0.27609317 0.31592453 0.54907928
0.19704458 0.28420205 0.54447503
0.25781945 0.37397239 0.38264097
0.20292179 0.36064784 0.37658298
0.13084262 0.49918629 0.69656551
0.10836339 0.44565513 0.62303580
0.56403382 0.37872174 0.26291437
0.61878390 0.35209566 0.28930478
0.60576462 0.28430152 0.47642376
0.50114831 0.42059919 0.41804700
0.51826832 0.41050737 0.52968339
0.50271324 0.33987996 0.46501055
0.49727652 0.19414738 0.26271450
0.49735232 0.27140828 0.20397534
0.48619312 0.27013949 0.32010988
0.58547219 0.17087947 0.38300324
0.58401347 0.21685301 0.15238026
0.66707328 0.47159221 0.54025006
0.67676363 0.49998608 0.38292102
0.60850527 0.67121833 0.60364454
0.61965961 0.55612185 0.65875222
0.55586785 0.63425909 0.41522687
0.62260059 0.70396786 0.42569608
0.60035314 0.57725784 0.26785558
0.64841517 0.61939016 0.27361890
0.71011423 0.59179113 0.65108245
0.70570783 0.66787075 0.60614143
position of ions in cartesian coordinates (Angst):
10.75543530 10.71435620 6.34523730
11.13316860 8.53492580 8.54136075
13.86873840 10.42831140 6.18397875
17.50348830 6.93920320 4.63371825
15.59905830 7.76316800 6.94302750
15.19816380 4.94501740 4.01007825
10.18346580 10.05450020 8.01040275
12.40588620 11.56711460 6.27968145
7.02735270 9.72600640 8.34995685
5.35653390 8.06572780 10.20012225
6.90510120 6.75204220 7.86262470
17.36309250 7.60595820 6.39055245
17.02515030 5.15787840 4.36410735
19.35216570 10.00703420 6.89372250
19.08000960 12.18215960 8.95396230
18.16949940 12.70273080 6.11385345
10.28217870 11.25875020 9.13910055
8.59495440 9.61288160 7.89150765
12.46080390 12.44462180 7.70928180
12.41958930 12.57859560 4.96229325
18.22331880 6.62757300 7.40922705
18.03773790 9.10992600 6.46255935
17.48161740 4.38411880 5.77850640
17.91644430 4.41844220 3.16592730
6.43740210 8.15220500 8.82206250
6.94178850 6.99833180 6.15811380
3.93064530 9.03175320 10.09227300
18.88497810 11.62812200 7.29870690
18.49929600 12.32013320 4.46863890
20.66800230 12.57828380 9.49852140
10.74180240 9.90581000 5.59416270
10.00746690 11.45698280 6.01461435
10.99522500 11.90260940 8.94330810
11.03342010 7.71478240 7.81396290
10.75315860 8.17351960 9.50887815
12.20479950 8.75436000 8.66569230
14.83500900 10.95846420 6.17785185
13.83459240 9.80288200 5.27712225
13.89704820 9.74711720 7.04433765
13.21773720 13.03149380 7.86194205
13.27227450 12.75159520 4.53443115
6.85343070 10.63960860 9.52016520
6.26140770 10.25783600 7.18465155
4.96994250 6.63154640 10.32187380
6.04761570 8.55251500 11.42815725
8.28279510 6.31849060 8.23618920
5.91133740 5.68404100 8.16712545
7.73458350 7.47944780 5.73961455
6.08765370 7.21295680 5.64874470
3.92527860 9.98372580 10.44848265
3.25090170 8.91310260 9.34553700
16.92101460 7.57443480 3.94371555
18.56351700 7.04191320 4.33957170
18.17293860 5.68603040 7.14635640
15.03444930 8.41198380 6.27070500
15.54804960 8.21014740 7.94525085
15.08139720 6.79759920 6.97515825
14.91829560 3.88294760 3.94071750
14.92056960 5.42816560 3.05963010
14.58579360 5.40278980 4.80164820
17.56416570 3.41758940 5.74504860
17.52040410 4.33706020 2.28570390
20.01219840 9.43184420 8.10375090
20.30290890 9.99972160 5.74381530
18.25515810 13.42436660 9.05466810
18.58978830 11.12243700 9.88128330
16.67603550 12.68518180 6.22840305
18.67801770 14.07935720 6.38544120
18.01059420 11.54515680 4.01783370
19.45245510 12.38780320 4.10428350
21.30342690 11.83582260 9.76623675
21.17123490 13.35741500 9.09212145
--------------------------------------------------------------------------------------------------------
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 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2398
Maximum index for augmentation-charges 4248 (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) : 0.1621415E+04 (-0.4228643E+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 = 15290.64318276
-Hartree energ DENC = -20806.64558144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02700178
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02139674
eigenvalues EBANDS = -932.48101740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1621.41493462 eV
energy without entropy = 1621.39353788 energy(sigma->0) = 1621.40780237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319807E+04 (-0.1241329E+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 = 15290.64318276
-Hartree energ DENC = -20806.64558144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02700178
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00847681
eigenvalues EBANDS = -2252.25843512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.60764334 eV
energy without entropy = 301.61612016 energy(sigma->0) = 301.61046895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6594582E+03 (-0.6549122E+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 = 15290.64318276
-Hartree energ DENC = -20806.64558144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02700178
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01309938
eigenvalues EBANDS = -2911.73817380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.85051915 eV
energy without entropy = -357.86361852 energy(sigma->0) = -357.85488560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7542247E+02 (-0.7514706E+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 = 15290.64318276
-Hartree energ DENC = -20806.64558144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02700178
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030545
eigenvalues EBANDS = -2987.17785480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.27299407 eV
energy without entropy = -433.30329952 energy(sigma->0) = -433.28309589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1693181E+01 (-0.1690737E+01)
number of electron 184.0000019 magnetization
augmentation part 8.2975545 magnetization
Broyden mixing:
rms(total) = 0.42712E+01 rms(broyden)= 0.42686E+01
rms(prec ) = 0.44313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -20806.64558144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02700178
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052952
eigenvalues EBANDS = -2988.87126006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96617526 eV
energy without entropy = -434.99670478 energy(sigma->0) = -434.97635177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4605829E+02 (-0.1506716E+02)
number of electron 184.0000015 magnetization
augmentation part 6.3991657 magnetization
Broyden mixing:
rms(total) = 0.20871E+01 rms(broyden)= 0.20863E+01
rms(prec ) = 0.21249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21233.41043721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36801424
PAW double counting = 10139.24994425 -9993.77571934
entropy T*S EENTRO = 0.04290889
eigenvalues EBANDS = -2536.26748746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90788826 eV
energy without entropy = -388.95079716 energy(sigma->0) = -388.92219123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3491434E+01 (-0.1261455E+01)
number of electron 184.0000015 magnetization
augmentation part 6.1051281 magnetization
Broyden mixing:
rms(total) = 0.10434E+01 rms(broyden)= 0.10432E+01
rms(prec ) = 0.10685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21373.45064099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.56343562
PAW double counting = 15062.35431290 -14917.60125882
entropy T*S EENTRO = 0.04358810
eigenvalues EBANDS = -2400.21077965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41645450 eV
energy without entropy = -385.46004260 energy(sigma->0) = -385.43098387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427952E+01 (-0.2656284E+00)
number of electron 184.0000015 magnetization
augmentation part 6.2012191 magnetization
Broyden mixing:
rms(total) = 0.43202E+00 rms(broyden)= 0.43195E+00
rms(prec ) = 0.45059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.2493 1.0720 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21444.02043861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54363278
PAW double counting = 17311.59749685 -17167.05963552
entropy T*S EENTRO = 0.02617174
eigenvalues EBANDS = -2331.96061806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98850247 eV
energy without entropy = -384.01467421 energy(sigma->0) = -383.99722639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5465361E+00 (-0.8987827E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1727402 magnetization
Broyden mixing:
rms(total) = 0.11470E+00 rms(broyden)= 0.11451E+00
rms(prec ) = 0.13459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
2.3018 1.1084 0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21523.38482313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64726526
PAW double counting = 18966.87046616 -18822.63119415
entropy T*S EENTRO = 0.02345265
eigenvalues EBANDS = -2255.85202151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44196637 eV
energy without entropy = -383.46541902 energy(sigma->0) = -383.44978392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6657241E-01 (-0.2638310E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1622646 magnetization
Broyden mixing:
rms(total) = 0.85973E-01 rms(broyden)= 0.85751E-01
rms(prec ) = 0.10161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.2537 1.3498 1.0232 1.0232 0.5778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21542.19648340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22506062
PAW double counting = 19070.87029495 -18926.60403014
entropy T*S EENTRO = 0.03963194
eigenvalues EBANDS = -2237.59475629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37539396 eV
energy without entropy = -383.41502590 energy(sigma->0) = -383.38860461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2681312E-01 (-0.3903782E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1585488 magnetization
Broyden mixing:
rms(total) = 0.55118E-01 rms(broyden)= 0.55056E-01
rms(prec ) = 0.70507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
2.0703 2.0703 1.1671 1.1671 0.9576 0.5574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21554.05810913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45649509
PAW double counting = 19059.44756983 -18915.13303478
entropy T*S EENTRO = 0.03997124
eigenvalues EBANDS = -2225.98636144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34858085 eV
energy without entropy = -383.38855209 energy(sigma->0) = -383.36190459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1978259E-01 (-0.7243939E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1590568 magnetization
Broyden mixing:
rms(total) = 0.44787E-01 rms(broyden)= 0.44688E-01
rms(prec ) = 0.56128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
2.2426 2.2426 1.1905 1.1905 1.0456 0.6968 0.4633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21575.34542273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85503697
PAW double counting = 19047.02026640 -18902.63005742
entropy T*S EENTRO = 0.04011441
eigenvalues EBANDS = -2205.15362424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32879826 eV
energy without entropy = -383.36891267 energy(sigma->0) = -383.34216973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6487411E-02 (-0.2547976E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1565700 magnetization
Broyden mixing:
rms(total) = 0.27170E-01 rms(broyden)= 0.27103E-01
rms(prec ) = 0.37214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
2.6344 2.6344 1.0967 1.0967 0.8657 0.8657 0.7160 0.5033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21585.40854556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04103332
PAW double counting = 19046.17014344 -18901.76192704
entropy T*S EENTRO = 0.03960161
eigenvalues EBANDS = -2195.28750496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32231085 eV
energy without entropy = -383.36191246 energy(sigma->0) = -383.33551139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2223604E-02 (-0.3607308E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1548763 magnetization
Broyden mixing:
rms(total) = 0.42765E-01 rms(broyden)= 0.42628E-01
rms(prec ) = 0.49639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
2.9590 2.6223 1.0168 1.0168 1.0996 1.0996 0.9398 0.4986 0.3132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21596.08359230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18914538
PAW double counting = 19017.43037780 -18872.99420474
entropy T*S EENTRO = 0.04030351
eigenvalues EBANDS = -2184.79145247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32453446 eV
energy without entropy = -383.36483797 energy(sigma->0) = -383.33796896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2805208E-02 (-0.2590971E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1530267 magnetization
Broyden mixing:
rms(total) = 0.13120E-01 rms(broyden)= 0.12925E-01
rms(prec ) = 0.19385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
3.2419 2.5088 1.2828 1.2828 0.9483 0.9483 0.9969 0.9969 0.4938 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21603.51944558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28438631
PAW double counting = 19006.37273405 -18861.92723664
entropy T*S EENTRO = 0.03941750
eigenvalues EBANDS = -2177.46208366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32733966 eV
energy without entropy = -383.36675716 energy(sigma->0) = -383.34047883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1079685E-01 (-0.2794016E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1522351 magnetization
Broyden mixing:
rms(total) = 0.13381E-01 rms(broyden)= 0.13337E-01
rms(prec ) = 0.17706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
3.6341 2.4980 1.4332 1.4332 1.0369 1.0192 1.0192 0.9696 0.9696 0.4869
0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21609.85910710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34709054
PAW double counting = 19000.16492196 -18855.71945705
entropy T*S EENTRO = 0.03870912
eigenvalues EBANDS = -2171.19518234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33813651 eV
energy without entropy = -383.37684563 energy(sigma->0) = -383.35103955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1297095E-01 (-0.3159886E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1526362 magnetization
Broyden mixing:
rms(total) = 0.17064E-01 rms(broyden)= 0.16998E-01
rms(prec ) = 0.19778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
4.2542 2.4563 2.1264 1.3298 1.1001 1.1001 0.9897 0.9897 0.8999 0.7222
0.4774 0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21616.77637866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38613972
PAW double counting = 18989.54513411 -18845.09563240
entropy T*S EENTRO = 0.04036490
eigenvalues EBANDS = -2164.33562347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35110746 eV
energy without entropy = -383.39147236 energy(sigma->0) = -383.36456243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7426748E-02 (-0.3022538E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1523106 magnetization
Broyden mixing:
rms(total) = 0.64782E-02 rms(broyden)= 0.63691E-02
rms(prec ) = 0.81239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
5.1224 2.4125 2.4125 1.0612 1.0612 1.1384 1.1384 1.1511 0.8539 0.8539
0.6275 0.4717 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21620.83930177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40979013
PAW double counting = 18988.07511863 -18843.62493606
entropy T*S EENTRO = 0.03877252
eigenvalues EBANDS = -2160.30286602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35853421 eV
energy without entropy = -383.39730674 energy(sigma->0) = -383.37145839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4339047E-02 (-0.6362857E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1523948 magnetization
Broyden mixing:
rms(total) = 0.40439E-02 rms(broyden)= 0.40365E-02
rms(prec ) = 0.52681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
5.5182 2.5386 2.5386 1.2844 1.2844 1.1163 0.9989 0.9989 1.0422 1.0422
0.7114 0.6633 0.4715 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21622.90639661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41985835
PAW double counting = 18986.79611708 -18842.34428923
entropy T*S EENTRO = 0.03921517
eigenvalues EBANDS = -2158.25226637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36287326 eV
energy without entropy = -383.40208843 energy(sigma->0) = -383.37594498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7075265E-02 (-0.4199888E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1520843 magnetization
Broyden mixing:
rms(total) = 0.38523E-02 rms(broyden)= 0.38422E-02
rms(prec ) = 0.47100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
6.6958 3.1693 2.3980 1.5037 1.5037 1.3672 1.0501 1.0501 0.9778 0.9778
0.8396 0.8396 0.5968 0.4695 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21624.24034137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41731339
PAW double counting = 18992.22503909 -18847.77387831
entropy T*S EENTRO = 0.03892681
eigenvalues EBANDS = -2156.92189648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36994852 eV
energy without entropy = -383.40887534 energy(sigma->0) = -383.38292413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5860334E-02 (-0.3505600E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1520993 magnetization
Broyden mixing:
rms(total) = 0.16646E-02 rms(broyden)= 0.16496E-02
rms(prec ) = 0.20892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6250
7.2529 3.3658 2.2566 2.2566 1.1229 1.1229 1.1988 1.1988 1.0125 1.0125
0.9750 0.9750 0.8680 0.5889 0.4692 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21625.21008684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40814003
PAW double counting = 18995.13216303 -18850.68013585
entropy T*S EENTRO = 0.03918283
eigenvalues EBANDS = -2155.94996042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37580886 eV
energy without entropy = -383.41499169 energy(sigma->0) = -383.38886980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2446750E-02 (-0.1363091E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1521274 magnetization
Broyden mixing:
rms(total) = 0.10843E-02 rms(broyden)= 0.10825E-02
rms(prec ) = 0.13794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
7.5464 3.7291 2.2867 2.2867 1.3660 1.3660 1.1001 1.1001 1.0688 1.0688
0.9260 0.9260 0.9399 0.8441 0.3237 0.4691 0.5852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21625.40293233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40327079
PAW double counting = 18995.01924510 -18850.56671672
entropy T*S EENTRO = 0.03908202
eigenvalues EBANDS = -2155.75509283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37825561 eV
energy without entropy = -383.41733763 energy(sigma->0) = -383.39128295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1427515E-02 (-0.6376174E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1520632 magnetization
Broyden mixing:
rms(total) = 0.95850E-03 rms(broyden)= 0.95815E-03
rms(prec ) = 0.11294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6860
7.8683 4.0958 2.4585 2.4585 1.5238 1.5238 1.0814 1.0814 1.1303 1.0779
1.0779 0.9551 0.9551 0.8391 0.8391 0.5885 0.4691 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21625.47133224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40059645
PAW double counting = 18995.38298492 -18850.93071943
entropy T*S EENTRO = 0.03908532
eigenvalues EBANDS = -2155.68518649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37968312 eV
energy without entropy = -383.41876844 energy(sigma->0) = -383.39271156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7909749E-03 (-0.3301153E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1520933 magnetization
Broyden mixing:
rms(total) = 0.45613E-03 rms(broyden)= 0.45533E-03
rms(prec ) = 0.57468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7527
8.3979 4.9411 2.6267 2.6151 1.4916 1.4916 1.1564 1.1564 1.3347 1.0728
1.0728 0.9811 0.9811 0.8769 0.8769 0.8483 0.3237 0.4691 0.5879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21625.49144029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39886775
PAW double counting = 18994.86034084 -18850.40784428
entropy T*S EENTRO = 0.03910971
eigenvalues EBANDS = -2155.66439618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38047410 eV
energy without entropy = -383.41958381 energy(sigma->0) = -383.39351067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3967441E-03 (-0.1947594E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1520523 magnetization
Broyden mixing:
rms(total) = 0.37117E-03 rms(broyden)= 0.36941E-03
rms(prec ) = 0.43490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7526
8.4686 5.0893 2.6694 2.6694 1.6843 1.6843 1.1150 1.1150 1.0894 1.0894
1.1903 1.1903 0.9590 0.9590 1.0256 0.8369 0.8369 0.3237 0.4691 0.5875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21625.51693837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39876412
PAW double counting = 18994.94925242 -18850.49681494
entropy T*S EENTRO = 0.03914164
eigenvalues EBANDS = -2155.63916406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38087084 eV
energy without entropy = -383.42001248 energy(sigma->0) = -383.39391805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1477369E-03 (-0.4695467E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1520287 magnetization
Broyden mixing:
rms(total) = 0.25385E-03 rms(broyden)= 0.25377E-03
rms(prec ) = 0.29868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7751
8.6311 5.3787 3.0446 2.5377 1.8050 1.8050 1.2305 1.2305 1.1301 1.1301
1.1950 1.1950 0.9734 0.9734 1.0564 0.8826 0.8826 0.8159 0.3237 0.4691
0.5876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21625.52129066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39885386
PAW double counting = 18994.64097831 -18850.18859079
entropy T*S EENTRO = 0.03913333
eigenvalues EBANDS = -2155.63499098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38101858 eV
energy without entropy = -383.42015191 energy(sigma->0) = -383.39406302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9616111E-04 (-0.4234432E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1520157 magnetization
Broyden mixing:
rms(total) = 0.22537E-03 rms(broyden)= 0.22497E-03
rms(prec ) = 0.25197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7729
8.6671 5.4963 3.1138 2.4639 2.0080 2.0080 1.2481 1.2481 1.1575 1.1575
1.2073 1.2073 1.0402 1.0402 0.9625 0.9625 0.9469 0.8442 0.8442 0.3237
0.4691 0.5876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21625.52014920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39879437
PAW double counting = 18994.41594179 -18849.96357701
entropy T*S EENTRO = 0.03911871
eigenvalues EBANDS = -2155.63613175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38111474 eV
energy without entropy = -383.42023345 energy(sigma->0) = -383.39415431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3543912E-04 (-0.1479724E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1520301 magnetization
Broyden mixing:
rms(total) = 0.11499E-03 rms(broyden)= 0.11491E-03
rms(prec ) = 0.13652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8130
8.8011 5.9076 3.6447 2.5679 2.4294 1.3588 1.3588 1.5677 1.5677 1.1375
1.1375 1.0487 1.0487 0.9908 0.9908 1.0869 1.0869 0.8708 0.8708 0.8464
0.3237 0.4691 0.5876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21625.51976296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39870790
PAW double counting = 18994.47045641 -18850.01807950
entropy T*S EENTRO = 0.03912133
eigenvalues EBANDS = -2155.63648170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38115018 eV
energy without entropy = -383.42027151 energy(sigma->0) = -383.39419062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3222424E-04 (-0.1833656E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1520484 magnetization
Broyden mixing:
rms(total) = 0.12061E-03 rms(broyden)= 0.12030E-03
rms(prec ) = 0.13383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8004
8.8753 5.9821 3.8813 2.5745 2.5745 1.6219 1.6219 1.2700 1.2700 1.1436
1.1436 1.2175 1.1149 1.1149 0.9925 0.9925 0.9278 0.9278 0.8650 0.8650
0.8535 0.3237 0.4691 0.5876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21625.51652479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39868287
PAW double counting = 18994.42168216 -18849.96929974
entropy T*S EENTRO = 0.03912794
eigenvalues EBANDS = -2155.63973921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38118240 eV
energy without entropy = -383.42031035 energy(sigma->0) = -383.39422505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8727933E-05 (-0.4511361E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1520484 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15290.64318276
-Hartree energ DENC = -21625.51839530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39877525
PAW double counting = 18994.46217009 -18850.00980048
entropy T*S EENTRO = 0.03912339
eigenvalues EBANDS = -2155.63795243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38119113 eV
energy without entropy = -383.42031452 energy(sigma->0) = -383.39423226
--------------------------------------------------------------------------------------------------------
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 -57.6109 2 -57.5351 3 -57.8909 4 -57.7080 5 -57.5456
6 -58.0388 7 -93.1841 8 -93.4384 9 -93.2817 10 -93.0040
11 -92.9563 12 -93.2218 13 -93.6029 14 -93.3163 15 -93.0447
16 -93.2010 17 -79.4881 18 -79.9225 19 -80.4058 20 -80.1484
21 -79.5437 22 -79.9388 23 -80.5121 24 -80.2966 25 -72.1670
26 -72.3493 27 -72.4938 28 -72.1780 29 -72.6858 30 -72.3759
31 -41.7172 32 -41.6414 33 -43.5388 34 -41.3464 35 -41.2917
36 -41.3760 37 -41.7338 38 -41.8027 39 -41.7307 40 -44.7574
41 -44.5776 42 -40.0382 43 -39.9396 44 -40.0071 45 -40.0062
46 -39.9145 47 -39.9916 48 -43.0600 49 -43.0781 50 -43.1895
51 -43.2055 52 -41.8382 53 -41.7364 54 -43.6349 55 -41.5328
56 -41.4448 57 -41.5007 58 -41.8226 59 -41.8763 60 -41.8108
61 -44.8231 62 -44.7371 63 -40.0820 64 -40.0442 65 -40.1071
66 -40.0748 67 -40.1631 68 -40.1808 69 -43.3455 70 -43.3052
71 -43.1508 72 -43.1700
E-fermi : -5.3414 XC(G=0): -1.0340 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0746 2.00000
2 -24.9249 2.00000
3 -24.5147 2.00000
4 -24.4171 2.00000
5 -24.2652 2.00000
6 -24.2175 2.00000
7 -23.7367 2.00000
8 -23.6954 2.00000
9 -20.8445 2.00000
10 -20.6782 2.00000
11 -20.5665 2.00000
12 -20.4934 2.00000
13 -19.8255 2.00000
14 -19.7265 2.00000
15 -17.3785 2.00000
16 -17.2794 2.00000
17 -16.9111 2.00000
18 -16.7370 2.00000
19 -16.4536 2.00000
20 -16.3341 2.00000
21 -13.7577 2.00000
22 -13.7386 2.00000
23 -13.4738 2.00000
24 -13.3381 2.00000
25 -13.0387 2.00000
26 -12.9681 2.00000
27 -12.5484 2.00000
28 -12.4238 2.00000
29 -12.4181 2.00000
30 -12.3368 2.00000
31 -11.8357 2.00000
32 -11.7628 2.00000
33 -11.7200 2.00000
34 -11.6062 2.00000
35 -11.5614 2.00000
36 -11.4691 2.00000
37 -10.7434 2.00000
38 -10.6405 2.00000
39 -10.3492 2.00000
40 -10.3208 2.00000
41 -10.0911 2.00000
42 -10.0166 2.00000
43 -9.8946 2.00000
44 -9.8345 2.00000
45 -9.8158 2.00000
46 -9.7991 2.00000
47 -9.7370 2.00000
48 -9.6694 2.00000
49 -9.5345 2.00000
50 -9.5006 2.00000
51 -9.4024 2.00000
52 -9.3575 2.00000
53 -9.2457 2.00000
54 -9.1840 2.00000
55 -9.1436 2.00000
56 -9.1144 2.00000
57 -8.8544 2.00000
58 -8.8125 2.00000
59 -8.7710 2.00000
60 -8.6838 2.00000
61 -8.6448 2.00000
62 -8.4788 2.00000
63 -8.3350 2.00000
64 -8.2612 2.00000
65 -8.2413 2.00000
66 -8.1498 2.00000
67 -8.0467 2.00000
68 -8.0004 2.00000
69 -7.8584 2.00000
70 -7.7991 2.00000
71 -7.7525 2.00000
72 -7.5631 2.00000
73 -7.4917 2.00000
74 -7.4108 2.00000
75 -7.3266 2.00000
76 -7.2541 2.00000
77 -7.2181 2.00000
78 -7.1570 2.00000
79 -7.0746 2.00000
80 -7.0212 2.00000
81 -6.8891 2.00000
82 -6.8477 2.00000
83 -6.7407 2.00000
84 -6.6219 2.00000
85 -6.2873 2.00000
86 -6.2563 2.00000
87 -6.0466 2.00001
88 -6.0260 2.00001
89 -5.8544 2.00172
90 -5.5684 2.06811
91 -5.5276 2.03273
92 -5.4753 1.89742
93 -0.9536 -0.00000
94 -0.7071 -0.00000
95 -0.5803 -0.00000
96 -0.4671 -0.00000
97 -0.2931 -0.00000
98 -0.2738 -0.00000
99 -0.1134 -0.00000
100 -0.0320 -0.00000
101 0.0357 0.00000
102 0.1799 0.00000
103 0.2097 0.00000
104 0.2369 0.00000
105 0.2908 0.00000
106 0.3464 0.00000
107 0.4086 0.00000
108 0.4248 0.00000
109 0.4799 0.00000
110 0.5035 0.00000
111 0.5333 0.00000
112 0.5710 0.00000
113 0.6197 0.00000
114 0.6659 0.00000
115 0.7101 0.00000
116 0.7188 0.00000
117 0.7456 0.00000
118 0.7732 0.00000
119 0.8183 0.00000
120 0.8448 0.00000
121 0.8605 0.00000
122 0.8865 0.00000
123 0.9116 0.00000
124 0.9271 0.00000
125 0.9882 0.00000
126 1.0204 0.00000
127 1.0555 0.00000
128 1.0714 0.00000
129 1.0924 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.010 0.014 0.004 8.441 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.020 -0.193 -0.113 0.003 -0.030 -0.018
-3.081 1.332 -0.014 0.156 0.083 -0.001 0.017 0.010
0.020 -0.014 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.156 -0.006 1.600 -0.007 0.005 0.129 0.002
-0.113 0.083 0.004 -0.007 1.595 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 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 3091.69536 5676.70349 6522.23219 1111.11703 1085.71328 -963.12755
Hartree 5157.24208 7702.91901 8765.34692 890.59107 922.01798 -917.63229
E(xc) -724.29650 -723.77294 -724.36161 0.64421 0.40250 0.01839
Local -10229.81459-15341.81649-17292.35600 -1959.61610 -1994.55268 1893.21147
n-local -63.39402 -63.79059 -66.30944 0.32778 0.58349 0.94367
augment 10.06365 9.31380 11.90300 -2.14337 -0.59164 -0.49505
Kinetic 2735.45084 2718.41450 2759.78007 -42.22610 -13.80253 -12.67541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2904252 -9.2664818 -11.0021250 -1.3054738 -0.2296104 0.2432320
in kB -1.8318984 -1.6496163 -1.9585950 -0.2324001 -0.0408752 0.0433001
external PRESSURE = -1.8133699 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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0.181E+02 0.322E+02 0.662E+02 -.215E+02 -.374E+02 -.693E+02 0.345E+01 0.533E+01 0.320E+01 -.215E-04 0.431E-04 -.529E-05
-.894E+02 -.249E+02 0.532E+02 0.958E+02 0.255E+02 -.558E+02 -.657E+01 -.551E+00 0.258E+01 -.866E-04 -.114E-05 0.625E-05
-.789E+02 0.419E+02 -.382E+02 0.835E+02 -.473E+02 0.403E+02 -.454E+01 0.531E+01 -.204E+01 0.765E-04 -.156E-03 0.234E-04
-.676E+02 -.734E+02 0.138E+02 0.714E+02 0.792E+02 -.167E+02 -.360E+01 -.567E+01 0.283E+01 0.485E-04 0.108E-03 -.951E-04
-----------------------------------------------------------------------------------------------
-.423E+02 0.219E+02 0.926E+02 -.284E-13 0.298E-12 -.117E-12 0.423E+02 -.219E+02 -.926E+02 -.240E-02 -.144E-02 0.776E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75544 10.71436 6.34524 -0.021255 0.015026 -0.010706
11.13317 8.53493 8.54136 0.003875 -0.001332 -0.002989
13.86874 10.42831 6.18398 0.110581 -0.034194 -0.021084
17.50349 6.93920 4.63372 0.011878 0.010677 -0.009160
15.59906 7.76317 6.94303 -0.005686 -0.064762 0.011631
15.19816 4.94502 4.01008 0.002564 0.007382 -0.001378
10.18347 10.05450 8.01040 -0.045364 -0.033496 -0.002804
12.40589 11.56711 6.27968 -0.089826 0.065907 -0.011888
7.02735 9.72601 8.34996 -0.074411 -0.003495 0.023440
5.35653 8.06573 10.20012 -0.001781 -0.000941 -0.013284
6.90510 6.75204 7.86262 -0.005030 0.008759 -0.006769
17.36309 7.60596 6.39055 0.138687 -0.087308 -0.010498
17.02515 5.15788 4.36411 -0.002858 -0.014136 0.005853
19.35217 10.00703 6.89372 -0.049004 -0.052847 0.014190
19.08001 12.18216 8.95396 0.105620 0.034037 0.090470
18.16950 12.70273 6.11385 -0.050557 0.013042 0.095476
10.28218 11.25875 9.13910 0.011957 0.017983 0.008805
8.59495 9.61288 7.89151 0.123512 0.006401 -0.017623
12.46080 12.44462 7.70928 -0.037692 0.040304 0.038883
12.41959 12.57860 4.96229 -0.063648 0.103105 -0.058562
18.22332 6.62757 7.40923 0.088655 -0.007561 0.018129
18.03774 9.10993 6.46256 0.044903 0.052403 0.013928
17.48162 4.38412 5.77851 -0.011477 0.013272 -0.004946
17.91644 4.41844 3.16593 0.014289 0.011721 0.019447
6.43740 8.15220 8.82206 -0.000744 0.001290 0.001164
6.94179 6.99833 6.15811 0.008304 -0.009563 0.004010
3.93065 9.03175 10.09227 0.009371 -0.003817 0.012010
18.88498 11.62812 7.29871 -0.018273 -0.003709 -0.060047
18.49930 12.32013 4.46864 0.148581 -0.153133 -0.214491
20.66800 12.57828 9.49852 -0.327452 -0.040999 0.019327
10.74180 9.90581 5.59416 0.008729 0.011260 0.005776
10.00747 11.45698 6.01461 -0.027297 -0.003703 -0.001845
10.99522 11.90261 8.94331 -0.009746 -0.009309 0.001640
11.03342 7.71478 7.81396 -0.001523 0.000657 0.002169
10.75316 8.17352 9.50888 -0.000492 -0.000951 0.001060
12.20480 8.75436 8.66569 -0.007427 -0.000743 -0.002024
14.83501 10.95846 6.17785 -0.037967 0.075082 -0.005119
13.83459 9.80288 5.27712 -0.076395 0.074091 -0.010718
13.89705 9.74712 7.04434 -0.123981 0.110106 0.032337
13.21774 13.03149 7.86194 0.012211 0.018294 0.003264
13.27227 12.75160 4.53443 0.001939 0.010023 0.003663
6.85343 10.63961 9.52017 0.003467 -0.001469 -0.006224
6.26141 10.25784 7.18465 0.002761 0.000760 -0.001728
4.96994 6.63155 10.32187 0.004231 0.000775 0.004418
6.04762 8.55251 11.42816 0.005316 0.006286 0.006164
8.28280 6.31849 8.23619 0.003580 -0.001905 -0.001936
5.91134 5.68404 8.16713 -0.003745 -0.003696 0.001882
7.73458 7.47945 5.73961 -0.003839 -0.000824 0.000909
6.08765 7.21296 5.64874 -0.007932 0.003343 -0.003193
3.92528 9.98373 10.44848 0.000846 0.000874 -0.002368
3.25090 8.91310 9.34554 -0.001954 -0.001446 -0.003745
16.92101 7.57443 3.94372 0.006071 -0.002694 0.009715
18.56352 7.04191 4.33957 -0.005677 -0.000248 -0.002336
18.17294 5.68603 7.14636 0.012714 -0.040627 0.000179
15.03445 8.41198 6.27071 0.054872 -0.061858 -0.109560
15.54805 8.21015 7.94525 0.031008 -0.021247 0.081994
15.08140 6.79760 6.97516 0.024338 -0.187019 0.053618
14.91830 3.88295 3.94072 0.004581 -0.005953 0.001295
14.92057 5.42817 3.05963 -0.006523 -0.001462 -0.001440
14.58579 5.40279 4.80165 0.002441 -0.003779 0.002441
17.56417 3.41759 5.74505 0.006588 -0.006618 -0.005086
17.52040 4.33706 2.28570 -0.011317 -0.001888 -0.027486
20.01220 9.43184 8.10375 -0.003780 0.002762 -0.008991
20.30291 9.99972 5.74382 -0.000318 0.001177 -0.009089
18.25516 13.42437 9.05467 0.001527 -0.008679 -0.016836
18.58979 11.12244 9.88128 0.002796 0.003976 -0.024911
16.67604 12.68518 6.22840 0.008517 0.006820 -0.002746
18.67802 14.07936 6.38544 0.000009 -0.001609 -0.011221
18.01059 11.54516 4.01783 0.048156 0.117914 0.067986
19.45246 12.38780 4.10428 -0.176735 -0.001262 0.077855
21.30343 11.83582 9.76624 0.122535 -0.117620 0.041942
21.17123 13.35741 9.09212 0.119696 0.152389 -0.072239
-----------------------------------------------------------------------------------
total drift: -0.006192 -0.022643 0.037088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3811911305 eV
energy without entropy= -383.4203145227 energy(sigma->0) = -383.39423226
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.674 1.511 0.017 2.203
4 0.672 1.491 0.013 2.176
5 0.675 1.518 0.017 2.210
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.673 0.967 0.322 1.962
9 0.675 0.966 0.274 1.914
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.668 0.964 0.337 1.969
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.272 1.911
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.242 2.950 0.010 4.203
20 1.245 2.945 0.011 4.201
21 1.245 2.948 0.011 4.204
22 1.235 2.973 0.005 4.213
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 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.231 0.014 3.208
30 0.963 2.241 0.014 3.218
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.161 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 0.155 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 0.164 0.002 0.000 0.166
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.159 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 33.11 55.81 3.05 91.96
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 300.836
User time (sec): 296.690
System time (sec): 4.147
Elapsed time (sec): 300.943
Maximum memory used (kb): 2871532.
Average memory used (kb): N/A
Minor page faults: 231910
Major page faults: 0
Voluntary context switches: 3171