iterations/neb0_image02_iter27_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 02:21:26
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.73 16 1.75 15 1.76
29 0.624 0.596 0.299- 70 1.02 69 1.02 16 1.72
30 0.696 0.610 0.635- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.381- 26 1.02
49 0.195 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 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)
0.351090210 0.555080430 0.421932310
0.363684560 0.446061650 0.568373900
0.455407580 0.539636230 0.411448090
0.590856540 0.327615910 0.309992800
0.526824050 0.369874680 0.463582570
0.514026970 0.227838320 0.268430470
0.332020650 0.522021190 0.532981470
0.406309970 0.597224710 0.417733740
0.226794780 0.505638880 0.555570420
0.171144080 0.422701030 0.678929500
0.222766540 0.356956610 0.522967260
0.586082830 0.361081330 0.426992960
0.574920690 0.238564460 0.292005630
0.652461070 0.481002960 0.460671100
0.643386660 0.589749660 0.598055530
0.612990830 0.615732510 0.408649020
0.335346980 0.582269580 0.608257500
0.279102800 0.500005420 0.524978570
0.407930540 0.641653720 0.512807450
0.406655380 0.648170660 0.329978220
0.614691360 0.312006600 0.495033990
0.608745820 0.436094520 0.432021890
0.590149740 0.199873630 0.386302150
0.604697560 0.201717410 0.212096890
0.207150900 0.426963340 0.587005630
0.223983240 0.369232440 0.409346970
0.123605130 0.470972490 0.671831020
0.636964520 0.562076830 0.487674250
0.624164260 0.596327490 0.299084340
0.696244690 0.609637260 0.634571300
0.350659850 0.514644790 0.371901120
0.326145230 0.592203440 0.399893900
0.359092080 0.614443060 0.595108550
0.360368200 0.405065520 0.519883640
0.351037040 0.428001830 0.632891070
0.399393540 0.457090980 0.576626340
0.487193410 0.567283440 0.410687460
0.453995550 0.509037620 0.350476830
0.456381340 0.505462230 0.468875260
0.433161900 0.671003700 0.523061730
0.434986120 0.656859660 0.301121730
0.221039590 0.551347940 0.633564730
0.201301780 0.532279820 0.477845520
0.158284570 0.350980700 0.687126350
0.194210930 0.447081380 0.760777370
0.268695990 0.335289880 0.547923390
0.189634220 0.303557980 0.543373590
0.250395720 0.393327230 0.381495490
0.195496770 0.380052500 0.375462490
0.123451750 0.518598360 0.695450210
0.100964260 0.465035120 0.622004000
0.571449640 0.359399590 0.264036260
0.626193430 0.332746550 0.290407960
0.613179340 0.264876670 0.477460040
0.507726230 0.402868700 0.419004320
0.525592690 0.391331650 0.531109760
0.510021560 0.320981930 0.465897750
0.504745630 0.174713360 0.263828640
0.504718550 0.252003030 0.205102290
0.493620750 0.250695320 0.321235860
0.592968770 0.151544080 0.383985790
0.591431830 0.197530340 0.153436210
0.674492130 0.452241160 0.541318120
0.684135460 0.480611460 0.383964330
0.615909830 0.651845690 0.604611030
0.627063690 0.536696440 0.659722140
0.563279150 0.615024810 0.416320370
0.630032950 0.684540890 0.426609210
0.607650180 0.558023380 0.268921480
0.655762720 0.599992590 0.274784660
0.717572880 0.572401160 0.652213190
0.713193790 0.648628410 0.607259200
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)
0.35109021 0.55508043 0.42193231
0.36368456 0.44606165 0.56837390
0.45540758 0.53963623 0.41144809
0.59085654 0.32761591 0.30999280
0.52682405 0.36987468 0.46358257
0.51402697 0.22783832 0.26843047
0.33202065 0.52202119 0.53298147
0.40630997 0.59722471 0.41773374
0.22679478 0.50563888 0.55557042
0.17114408 0.42270103 0.67892950
0.22276654 0.35695661 0.52296726
0.58608283 0.36108133 0.42699296
0.57492069 0.23856446 0.29200563
0.65246107 0.48100296 0.46067110
0.64338666 0.58974966 0.59805553
0.61299083 0.61573251 0.40864902
0.33534698 0.58226958 0.60825750
0.27910280 0.50000542 0.52497857
0.40793054 0.64165372 0.51280745
0.40665538 0.64817066 0.32997822
0.61469136 0.31200660 0.49503399
0.60874582 0.43609452 0.43202189
0.59014974 0.19987363 0.38630215
0.60469756 0.20171741 0.21209689
0.20715090 0.42696334 0.58700563
0.22398324 0.36923244 0.40934697
0.12360513 0.47097249 0.67183102
0.63696452 0.56207683 0.48767425
0.62416426 0.59632749 0.29908434
0.69624469 0.60963726 0.63457130
0.35065985 0.51464479 0.37190112
0.32614523 0.59220344 0.39989390
0.35909208 0.61444306 0.59510855
0.36036820 0.40506552 0.51988364
0.35103704 0.42800183 0.63289107
0.39939354 0.45709098 0.57662634
0.48719341 0.56728344 0.41068746
0.45399555 0.50903762 0.35047683
0.45638134 0.50546223 0.46887526
0.43316190 0.67100370 0.52306173
0.43498612 0.65685966 0.30112173
0.22103959 0.55134794 0.63356473
0.20130178 0.53227982 0.47784552
0.15828457 0.35098070 0.68712635
0.19421093 0.44708138 0.76077737
0.26869599 0.33528988 0.54792339
0.18963422 0.30355798 0.54337359
0.25039572 0.39332723 0.38149549
0.19549677 0.38005250 0.37546249
0.12345175 0.51859836 0.69545021
0.10096426 0.46503512 0.62200400
0.57144964 0.35939959 0.26403626
0.62619343 0.33274655 0.29040796
0.61317934 0.26487667 0.47746004
0.50772623 0.40286870 0.41900432
0.52559269 0.39133165 0.53110976
0.51002156 0.32098193 0.46589775
0.50474563 0.17471336 0.26382864
0.50471855 0.25200303 0.20510229
0.49362075 0.25069532 0.32123586
0.59296877 0.15154408 0.38398579
0.59143183 0.19753034 0.15343621
0.67449213 0.45224116 0.54131812
0.68413546 0.48061146 0.38396433
0.61590983 0.65184569 0.60461103
0.62706369 0.53669644 0.65972214
0.56327915 0.61502481 0.41632037
0.63003295 0.68454089 0.42660921
0.60765018 0.55802338 0.26892148
0.65576272 0.59999259 0.27478466
0.71757288 0.57240116 0.65221319
0.71319379 0.64862841 0.60725920
position of ions in cartesian coordinates (Angst):
10.53270630 11.10160860 6.32898465
10.91053680 8.92123300 8.52560850
13.66222740 10.79272460 6.17172135
17.72569620 6.55231820 4.64989200
15.80472150 7.39749360 6.95373855
15.42080910 4.55676640 4.02645705
9.96061950 10.44042380 7.99472205
12.18929910 11.94449420 6.26600610
6.80384340 10.11277760 8.33355630
5.13432240 8.45402060 10.18394250
6.68299620 7.13913220 7.84450890
17.58248490 7.22162660 6.40489440
17.24762070 4.77128920 4.38008445
19.57383210 9.62005920 6.91006650
19.30159980 11.79499320 8.97083295
18.38972490 12.31465020 6.12973530
10.06040940 11.64539160 9.12386250
8.37308400 10.00010840 7.87467855
12.23791620 12.83307440 7.69211175
12.19966140 12.96341320 4.94967330
18.44074080 6.24013200 7.42550985
18.26237460 8.72189040 6.48032835
17.70449220 3.99747260 5.79453225
18.14092680 4.03434820 3.18145335
6.21452700 8.53926680 8.80508445
6.71949720 7.38464880 6.14020455
3.70815390 9.41944980 10.07746530
19.10893560 11.24153660 7.31511375
18.72492780 11.92654980 4.48626510
20.88734070 12.19274520 9.51856950
10.51979550 10.29289580 5.57851680
9.78435690 11.84406880 5.99840850
10.77276240 12.28886120 8.92662825
10.81104600 8.10131040 7.79825460
10.53111120 8.56003660 9.49336605
11.98180620 9.14181960 8.64939510
14.61580230 11.34566880 6.16031190
13.61986650 10.18075240 5.25715245
13.69144020 10.10924460 7.03312890
12.99485700 13.42007400 7.84592595
13.04958360 13.13719320 4.51682595
6.63118770 11.02695880 9.50347095
6.03905340 10.64559640 7.16768280
4.74853710 7.01961400 10.30689525
5.82632790 8.94162760 11.41166055
8.06087970 6.70579760 8.21885085
5.68902660 6.07115960 8.15060385
7.51187160 7.86654460 5.72243235
5.86490310 7.60105000 5.63193735
3.70355250 10.37196720 10.43175315
3.02892780 9.30070240 9.33006000
17.14348920 7.18799180 3.96054390
18.78580290 6.65493100 4.35611940
18.39538020 5.29753340 7.16190060
15.23178690 8.05737400 6.28506480
15.76778070 7.82663300 7.96664640
15.30064680 6.41963860 6.98846625
15.14236890 3.49426720 3.95742960
15.14155650 5.04006060 3.07653435
14.80862250 5.01390640 4.81853790
17.78906310 3.03088160 5.75978685
17.74295490 3.95060680 2.30154315
20.23476390 9.04482320 8.11977180
20.52406380 9.61222920 5.75946495
18.47729490 13.03691380 9.06916545
18.81191070 10.73392880 9.89583210
16.89837450 12.30049620 6.24480555
18.90098850 13.69081780 6.39913815
18.22950540 11.16046760 4.03382220
19.67288160 11.99985180 4.12176990
21.52718640 11.44802320 9.78319785
21.39581370 12.97256820 9.10888800
--------------------------------------------------------------------------------------------------------
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 1508476. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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 2403
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) : 0.1617878E+04 (-0.4227185E+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 = 14450.56188031
-Hartree energ DENC = -19969.11408303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63667377
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02998811
eigenvalues EBANDS = -933.02638519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.87804992 eV
energy without entropy = 1617.90803803 energy(sigma->0) = 1617.88804596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321107E+04 (-0.1243794E+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 = 14450.56188031
-Hartree energ DENC = -19969.11408303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63667377
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04671965
eigenvalues EBANDS = -2254.20959617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.77154671 eV
energy without entropy = 296.72482705 energy(sigma->0) = 296.75597349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547724E+03 (-0.6510608E+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 = 14450.56188031
-Hartree energ DENC = -19969.11408303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63667377
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01920869
eigenvalues EBANDS = -2908.95443574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.00080382 eV
energy without entropy = -358.02001251 energy(sigma->0) = -358.00720672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7547939E+02 (-0.7516537E+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 = 14450.56188031
-Hartree energ DENC = -19969.11408303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63667377
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03027404
eigenvalues EBANDS = -2984.44489081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48019354 eV
energy without entropy = -433.51046758 energy(sigma->0) = -433.49028489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712424E+01 (-0.1709716E+01)
number of electron 183.9999978 magnetization
augmentation part 8.2936759 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -19969.11408303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63667377
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03053177
eigenvalues EBANDS = -2986.15757245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19261746 eV
energy without entropy = -435.22314922 energy(sigma->0) = -435.20279471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606578E+02 (-0.1503541E+02)
number of electron 183.9999981 magnetization
augmentation part 6.3961045 magnetization
Broyden mixing:
rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01
rms(prec ) = 0.21202E+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 = 14450.56188031
-Hartree energ DENC = -20395.89001705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98220659
PAW double counting = 10126.92565588 -9981.44172067
entropy T*S EENTRO = 0.04263594
eigenvalues EBANDS = -2533.54918664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12684005 eV
energy without entropy = -389.16947599 energy(sigma->0) = -389.14105203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3519514E+01 (-0.1241400E+01)
number of electron 183.9999981 magnetization
augmentation part 6.1015980 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20536.08551832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20395642
PAW double counting = 15031.78581797 -14887.02172165
entropy T*S EENTRO = 0.04323420
eigenvalues EBANDS = -2397.33668033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60732581 eV
energy without entropy = -385.65056001 energy(sigma->0) = -385.62173721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1454038E+01 (-0.2238330E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1980149 magnetization
Broyden mixing:
rms(total) = 0.42741E+00 rms(broyden)= 0.42736E+00
rms(prec ) = 0.44611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
2.2831 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20607.01418703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21067745
PAW double counting = 17257.73889859 -17113.18423926
entropy T*S EENTRO = 0.03058351
eigenvalues EBANDS = -2328.73860660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15328744 eV
energy without entropy = -384.18387095 energy(sigma->0) = -384.16348194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5606701E+00 (-0.7503801E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1681953 magnetization
Broyden mixing:
rms(total) = 0.98212E-01 rms(broyden)= 0.98120E-01
rms(prec ) = 0.11747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
2.2927 1.0035 1.0035 1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20688.01693649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44276830
PAW double counting = 18944.80556290 -18800.55571636
entropy T*S EENTRO = 0.02197410
eigenvalues EBANDS = -2251.09385573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59261738 eV
energy without entropy = -383.61459148 energy(sigma->0) = -383.59994208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5818804E-01 (-0.1086828E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1560460 magnetization
Broyden mixing:
rms(total) = 0.84501E-01 rms(broyden)= 0.84416E-01
rms(prec ) = 0.10034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
2.2533 1.3087 0.8902 1.0323 1.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20706.99050355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96495695
PAW double counting = 19003.85934231 -18859.56573865
entropy T*S EENTRO = 0.04344215
eigenvalues EBANDS = -2232.64951444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53442934 eV
energy without entropy = -383.57787149 energy(sigma->0) = -383.54891006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.7773637E-02 (-0.3153400E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1551230 magnetization
Broyden mixing:
rms(total) = 0.10980E+00 rms(broyden)= 0.10945E+00
rms(prec ) = 0.12676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
2.1797 1.6376 1.0745 1.0745 0.7210 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20718.74322750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16910206
PAW double counting = 18993.24488875 -18848.89394236
entropy T*S EENTRO = 0.04160781
eigenvalues EBANDS = -2221.14867037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52665570 eV
energy without entropy = -383.56826351 energy(sigma->0) = -383.54052497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2703498E-01 (-0.1802002E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1560497 magnetization
Broyden mixing:
rms(total) = 0.70260E-01 rms(broyden)= 0.69873E-01
rms(prec ) = 0.82237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.2178 1.5472 1.1029 1.1029 0.8588 0.3842 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20727.60267430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34309117
PAW double counting = 18988.11231555 -18843.72901654
entropy T*S EENTRO = 0.04258617
eigenvalues EBANDS = -2212.46950868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49962073 eV
energy without entropy = -383.54220690 energy(sigma->0) = -383.51381612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.4509490E-02 (-0.5805985E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1546620 magnetization
Broyden mixing:
rms(total) = 0.40521E-01 rms(broyden)= 0.40328E-01
rms(prec ) = 0.54117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
2.4585 2.4585 1.0784 1.0784 0.9169 0.9169 0.3675 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20731.53612675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42652700
PAW double counting = 18994.31916323 -18849.92981424
entropy T*S EENTRO = 0.04112092
eigenvalues EBANDS = -2208.61956730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49511124 eV
energy without entropy = -383.53623215 energy(sigma->0) = -383.50881821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1083460E-01 (-0.2143196E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1526508 magnetization
Broyden mixing:
rms(total) = 0.18999E-01 rms(broyden)= 0.18962E-01
rms(prec ) = 0.29289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.8426 2.5853 1.0929 1.0929 0.9774 0.8841 0.8841 0.3541 0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20752.73667000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80758286
PAW double counting = 18974.81035086 -18830.36412466
entropy T*S EENTRO = 0.04100026
eigenvalues EBANDS = -2187.84600188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48427664 eV
energy without entropy = -383.52527690 energy(sigma->0) = -383.49794339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3788603E-02 (-0.8902152E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1491718 magnetization
Broyden mixing:
rms(total) = 0.25180E-01 rms(broyden)= 0.25157E-01
rms(prec ) = 0.31803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
3.1844 2.5453 1.1845 1.1845 0.9936 0.9936 0.9289 0.7084 0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20762.76839927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96078612
PAW double counting = 18963.38225992 -18818.92292820
entropy T*S EENTRO = 0.04011011
eigenvalues EBANDS = -2177.98347983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48806524 eV
energy without entropy = -383.52817535 energy(sigma->0) = -383.50143528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1096383E-01 (-0.7636394E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1497892 magnetization
Broyden mixing:
rms(total) = 0.13898E-01 rms(broyden)= 0.13763E-01
rms(prec ) = 0.18500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
3.7624 2.4563 1.7862 1.1701 1.1701 0.9686 0.9686 0.7654 0.7654 0.3709
0.3709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20770.95025903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02475752
PAW double counting = 18938.73090583 -18794.26012856
entropy T*S EENTRO = 0.04077067
eigenvalues EBANDS = -2169.88866140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49902907 eV
energy without entropy = -383.53979974 energy(sigma->0) = -383.51261929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1253889E-01 (-0.4278424E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1490262 magnetization
Broyden mixing:
rms(total) = 0.71508E-02 rms(broyden)= 0.71439E-02
rms(prec ) = 0.10141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
4.6269 2.4650 2.3590 1.1512 1.1512 0.9994 0.9994 0.9809 0.6857 0.6857
0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20779.12159449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09929782
PAW double counting = 18929.25810558 -18784.78564973
entropy T*S EENTRO = 0.04025382
eigenvalues EBANDS = -2161.80556686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51156796 eV
energy without entropy = -383.55182178 energy(sigma->0) = -383.52498590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8895050E-02 (-0.1800168E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1484782 magnetization
Broyden mixing:
rms(total) = 0.11005E-01 rms(broyden)= 0.10993E-01
rms(prec ) = 0.12715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
4.9964 2.4858 2.4858 1.2571 1.2571 1.2539 1.0050 1.0050 0.7772 0.7772
0.6794 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20783.53411769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12433635
PAW double counting = 18923.46709311 -18778.99445883
entropy T*S EENTRO = 0.04051821
eigenvalues EBANDS = -2157.42742007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52046301 eV
energy without entropy = -383.56098122 energy(sigma->0) = -383.53396908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1005057E-01 (-0.1363293E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1486612 magnetization
Broyden mixing:
rms(total) = 0.42165E-02 rms(broyden)= 0.41821E-02
rms(prec ) = 0.52525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
5.8607 2.7665 2.5160 1.3781 1.3781 0.9904 0.9904 1.0785 0.9529 0.9529
0.7332 0.7332 0.3713 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20785.59438017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11785716
PAW double counting = 18930.11164237 -18785.63784912
entropy T*S EENTRO = 0.03998756
eigenvalues EBANDS = -2155.37135727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53051358 eV
energy without entropy = -383.57050113 energy(sigma->0) = -383.54384276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5270840E-02 (-0.3566552E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1485195 magnetization
Broyden mixing:
rms(total) = 0.41600E-02 rms(broyden)= 0.41425E-02
rms(prec ) = 0.48393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
6.2310 2.8510 2.3955 1.4079 1.2881 1.2881 1.0968 1.0968 0.9433 0.9433
0.8070 0.6852 0.6852 0.3713 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20786.79968987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11693994
PAW double counting = 18933.68697503 -18789.21226412
entropy T*S EENTRO = 0.03975593
eigenvalues EBANDS = -2154.17108723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53578442 eV
energy without entropy = -383.57554034 energy(sigma->0) = -383.54903639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2449609E-02 (-0.9657775E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1486034 magnetization
Broyden mixing:
rms(total) = 0.23462E-02 rms(broyden)= 0.23450E-02
rms(prec ) = 0.29319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
6.9715 3.3019 2.3541 2.1462 1.2440 1.2440 1.1217 1.1217 1.0129 1.0129
0.8826 0.8826 0.7132 0.7132 0.3713 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20787.09036915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11239138
PAW double counting = 18933.68712706 -18789.21141976
entropy T*S EENTRO = 0.03982841
eigenvalues EBANDS = -2153.87937787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53823403 eV
energy without entropy = -383.57806243 energy(sigma->0) = -383.55151016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4535406E-02 (-0.2669933E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1484747 magnetization
Broyden mixing:
rms(total) = 0.11639E-02 rms(broyden)= 0.11615E-02
rms(prec ) = 0.14916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
7.4949 3.7344 2.3375 2.3375 1.2075 1.2075 1.2003 1.2003 1.0001 1.0001
0.9480 0.9198 0.9198 0.7062 0.7062 0.3713 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20787.54827411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10514203
PAW double counting = 18937.54108666 -18793.06531056
entropy T*S EENTRO = 0.03981659
eigenvalues EBANDS = -2153.41881595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54276943 eV
energy without entropy = -383.58258602 energy(sigma->0) = -383.55604163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1451775E-02 (-0.6691572E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1484031 magnetization
Broyden mixing:
rms(total) = 0.76387E-03 rms(broyden)= 0.76145E-03
rms(prec ) = 0.97761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7108
8.0070 4.3723 2.5237 2.5237 1.5371 1.5371 1.0634 1.0634 1.0985 1.0985
0.9845 0.9845 1.0413 0.7953 0.7106 0.7106 0.3713 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20787.67283267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10248036
PAW double counting = 18937.42749501 -18792.95168311
entropy T*S EENTRO = 0.03979757
eigenvalues EBANDS = -2153.29306427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54422121 eV
energy without entropy = -383.58401878 energy(sigma->0) = -383.55748706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1190338E-02 (-0.6379275E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1484040 magnetization
Broyden mixing:
rms(total) = 0.62007E-03 rms(broyden)= 0.61927E-03
rms(prec ) = 0.72958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7313
8.3253 4.8316 2.5972 2.5972 1.6525 1.6525 1.0879 1.0879 1.2136 1.0591
1.0591 0.9777 0.9777 0.3713 0.3713 0.8072 0.8072 0.7094 0.7094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20787.68908601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09958878
PAW double counting = 18936.31495872 -18791.83913861
entropy T*S EENTRO = 0.03978908
eigenvalues EBANDS = -2153.27510942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54541154 eV
energy without entropy = -383.58520063 energy(sigma->0) = -383.55867457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2971381E-03 (-0.8870337E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483926 magnetization
Broyden mixing:
rms(total) = 0.45431E-03 rms(broyden)= 0.45393E-03
rms(prec ) = 0.52361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7593
8.5470 5.0033 2.7713 2.7713 1.7123 1.5720 1.4049 1.4049 1.0290 1.0290
0.3713 0.3713 0.9992 0.9992 0.9865 0.9865 0.9673 0.8455 0.7072 0.7072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20787.71648816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10011003
PAW double counting = 18936.12502888 -18791.64931922
entropy T*S EENTRO = 0.03979707
eigenvalues EBANDS = -2153.24842318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54570868 eV
energy without entropy = -383.58550575 energy(sigma->0) = -383.55897437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2105159E-03 (-0.8639684E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483979 magnetization
Broyden mixing:
rms(total) = 0.20644E-03 rms(broyden)= 0.20589E-03
rms(prec ) = 0.25188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7707
8.6528 5.4684 3.0801 2.4493 1.9553 1.6300 1.6300 1.0648 1.0648 1.1910
1.1910 0.3713 0.3713 0.9953 0.9953 0.9747 0.9747 0.8534 0.8534 0.7088
0.7088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20787.71452561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09984188
PAW double counting = 18935.41811566 -18790.94239613
entropy T*S EENTRO = 0.03979365
eigenvalues EBANDS = -2153.25033456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54591920 eV
energy without entropy = -383.58571285 energy(sigma->0) = -383.55918375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6484408E-04 (-0.2984910E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483882 magnetization
Broyden mixing:
rms(total) = 0.18452E-03 rms(broyden)= 0.18396E-03
rms(prec ) = 0.21898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
8.6977 5.5134 3.1240 2.4788 1.9893 1.9893 1.3091 1.3091 1.3468 1.0636
1.0636 1.1938 0.9908 0.9908 0.3713 0.3713 0.9902 0.9902 0.8519 0.8519
0.7075 0.7075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20787.72151390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10015176
PAW double counting = 18935.65811090 -18791.18248327
entropy T*S EENTRO = 0.03979716
eigenvalues EBANDS = -2153.24363259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54598404 eV
energy without entropy = -383.58578120 energy(sigma->0) = -383.55924976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5003527E-04 (-0.1917858E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483739 magnetization
Broyden mixing:
rms(total) = 0.10338E-03 rms(broyden)= 0.10306E-03
rms(prec ) = 0.12751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8363
8.8484 6.0557 3.9069 2.5585 2.5585 1.6303 1.6303 1.4254 1.4254 1.0756
1.0756 1.3024 0.3713 0.3713 0.9912 0.9912 1.0128 1.0128 0.7076 0.7076
0.8708 0.8708 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20787.72938797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10034823
PAW double counting = 18935.72042796 -18791.24487898
entropy T*S EENTRO = 0.03979063
eigenvalues EBANDS = -2153.23591985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54603408 eV
energy without entropy = -383.58582471 energy(sigma->0) = -383.55929762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3584264E-04 (-0.1995532E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483666 magnetization
Broyden mixing:
rms(total) = 0.12481E-03 rms(broyden)= 0.12469E-03
rms(prec ) = 0.13566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7828
8.8385 6.0741 3.8764 2.5767 2.5767 1.7044 1.7044 1.2334 1.2334 1.1081
1.1081 1.2690 0.3713 0.3713 0.9908 0.9908 1.0324 1.0324 0.8500 0.8500
0.7070 0.7070 0.7909 0.7909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20787.72986196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10038329
PAW double counting = 18935.70030421 -18791.22477525
entropy T*S EENTRO = 0.03978482
eigenvalues EBANDS = -2153.23549093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54606992 eV
energy without entropy = -383.58585475 energy(sigma->0) = -383.55933153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4582034E-05 (-0.3806957E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1483666 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56188031
-Hartree energ DENC = -20787.72525584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10025744
PAW double counting = 18935.74128723 -18791.26571573
entropy T*S EENTRO = 0.03978270
eigenvalues EBANDS = -2153.24001620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54607450 eV
energy without entropy = -383.58585721 energy(sigma->0) = -383.55933540
--------------------------------------------------------------------------------------------------------
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 -57.6072 2 -57.5257 3 -57.9200 4 -57.7030 5 -57.6281
6 -58.0358 7 -93.1756 8 -93.4783 9 -93.2778 10 -92.9960
11 -92.9493 12 -93.2410 13 -93.6020 14 -93.2812 15 -93.0228
16 -93.1546 17 -79.4796 18 -79.9131 19 -80.4102 20 -80.1662
21 -79.5614 22 -79.9168 23 -80.5167 24 -80.2947 25 -72.1589
26 -72.3406 27 -72.4856 28 -72.1420 29 -72.6326 30 -72.3828
31 -41.7103 32 -41.6317 33 -43.5376 34 -41.3373 35 -41.2840
36 -41.3687 37 -41.7119 38 -41.7367 39 -41.6848 40 -44.7651
41 -44.5930 42 -40.0348 43 -39.9348 44 -39.9966 45 -39.9953
46 -39.9045 47 -39.9799 48 -43.0551 49 -43.0678 50 -43.1837
51 -43.1969 52 -41.8294 53 -41.7326 54 -43.6347 55 -41.4556
56 -41.3956 57 -41.4703 58 -41.8211 59 -41.8707 60 -41.8042
61 -44.8255 62 -44.7273 63 -40.0500 64 -40.0056 65 -40.0885
66 -40.0567 67 -40.1191 68 -40.1386 69 -43.3219 70 -43.3064
71 -43.1117 72 -43.1242
E-fermi : -5.3338 XC(G=0): -1.0434 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0750 2.00000
2 -24.9236 2.00000
3 -24.5121 2.00000
4 -24.4185 2.00000
5 -24.2581 2.00000
6 -24.2084 2.00000
7 -23.7298 2.00000
8 -23.6864 2.00000
9 -20.8121 2.00000
10 -20.6712 2.00000
11 -20.5416 2.00000
12 -20.4869 2.00000
13 -19.7895 2.00000
14 -19.7188 2.00000
15 -17.3297 2.00000
16 -17.2203 2.00000
17 -16.8342 2.00000
18 -16.7362 2.00000
19 -16.4357 2.00000
20 -16.3500 2.00000
21 -13.7443 2.00000
22 -13.7330 2.00000
23 -13.4623 2.00000
24 -13.3353 2.00000
25 -13.0068 2.00000
26 -12.9595 2.00000
27 -12.5450 2.00000
28 -12.4196 2.00000
29 -12.4078 2.00000
30 -12.3277 2.00000
31 -11.8221 2.00000
32 -11.7541 2.00000
33 -11.7157 2.00000
34 -11.5981 2.00000
35 -11.5197 2.00000
36 -11.4611 2.00000
37 -10.7174 2.00000
38 -10.6267 2.00000
39 -10.3199 2.00000
40 -10.2234 2.00000
41 -10.0365 2.00000
42 -9.9840 2.00000
43 -9.8862 2.00000
44 -9.8079 2.00000
45 -9.7981 2.00000
46 -9.7774 2.00000
47 -9.7046 2.00000
48 -9.6254 2.00000
49 -9.5555 2.00000
50 -9.4978 2.00000
51 -9.3724 2.00000
52 -9.3325 2.00000
53 -9.2830 2.00000
54 -9.1749 2.00000
55 -9.1661 2.00000
56 -9.1066 2.00000
57 -8.8428 2.00000
58 -8.8045 2.00000
59 -8.7513 2.00000
60 -8.7087 2.00000
61 -8.6318 2.00000
62 -8.4821 2.00000
63 -8.3143 2.00000
64 -8.2521 2.00000
65 -8.2188 2.00000
66 -8.1438 2.00000
67 -8.0281 2.00000
68 -8.0235 2.00000
69 -7.8618 2.00000
70 -7.7901 2.00000
71 -7.7366 2.00000
72 -7.5530 2.00000
73 -7.4812 2.00000
74 -7.3947 2.00000
75 -7.3190 2.00000
76 -7.2453 2.00000
77 -7.2092 2.00000
78 -7.1192 2.00000
79 -7.0846 2.00000
80 -7.0138 2.00000
81 -6.8835 2.00000
82 -6.8439 2.00000
83 -6.7261 2.00000
84 -6.6695 2.00000
85 -6.2562 2.00000
86 -6.2492 2.00000
87 -6.0455 2.00001
88 -6.0305 2.00001
89 -5.8068 2.00415
90 -5.5627 2.06869
91 -5.5167 2.02765
92 -5.4683 1.89950
93 -0.9382 -0.00000
94 -0.7403 -0.00000
95 -0.5380 -0.00000
96 -0.4614 -0.00000
97 -0.2912 -0.00000
98 -0.2725 -0.00000
99 -0.1167 -0.00000
100 -0.0573 -0.00000
101 0.0328 0.00000
102 0.1943 0.00000
103 0.2193 0.00000
104 0.2425 0.00000
105 0.2922 0.00000
106 0.3493 0.00000
107 0.3990 0.00000
108 0.4306 0.00000
109 0.4685 0.00000
110 0.4768 0.00000
111 0.5254 0.00000
112 0.5816 0.00000
113 0.6031 0.00000
114 0.6605 0.00000
115 0.7072 0.00000
116 0.7142 0.00000
117 0.7428 0.00000
118 0.7720 0.00000
119 0.8073 0.00000
120 0.8294 0.00000
121 0.8470 0.00000
122 0.8772 0.00000
123 0.9168 0.00000
124 0.9210 0.00000
125 0.9932 0.00000
126 1.0151 0.00000
127 1.0612 0.00000
128 1.0664 0.00000
129 1.0866 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 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 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 8.441
-0.000 -0.001 8.448 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 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.078 1.330 -0.011 0.156 0.083 -0.001 0.017 0.009
0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.114 0.083 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
-0.017 0.009 -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 3020.26720 5441.48856 5988.79363 976.54511 1041.50625 -850.53061
Hartree 5106.13448 7464.34702 8217.22137 745.11679 878.27832 -810.28325
E(xc) -724.02103 -723.56583 -724.03295 0.71940 0.40544 0.00888
Local -10107.25538-14868.13602-16210.53037 -1679.19547 -1906.75767 1673.31187
n-local -63.44784 -63.54122 -66.47181 0.26857 0.51569 1.14452
augment 10.06263 9.31052 11.93011 -2.13249 -0.60185 -0.49685
Kinetic 2734.00331 2716.24936 2758.84484 -41.25316 -13.20288 -13.09158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4938790 -11.0848725 -11.4824347 0.0687536 0.1432996 0.0629711
in kB -2.0461369 -1.9733257 -2.0440996 0.0122395 0.0255101 0.0112101
external PRESSURE = -2.0211874 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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0.205E+02 0.337E+02 0.655E+02 -.241E+02 -.390E+02 -.687E+02 0.355E+01 0.533E+01 0.324E+01 -.546E-04 -.241E-04 -.141E-04
-.885E+02 -.243E+02 0.532E+02 0.952E+02 0.249E+02 -.558E+02 -.666E+01 -.602E+00 0.263E+01 -.558E-05 -.112E-05 0.362E-05
-.777E+02 0.421E+02 -.377E+02 0.822E+02 -.474E+02 0.397E+02 -.451E+01 0.525E+01 -.198E+01 0.830E-05 -.109E-03 -.324E-04
-.668E+02 -.724E+02 0.139E+02 0.704E+02 0.780E+02 -.167E+02 -.357E+01 -.557E+01 0.280E+01 -.939E-05 0.432E-04 -.103E-03
-----------------------------------------------------------------------------------------------
-.428E+02 0.220E+02 0.926E+02 -.213E-12 -.369E-12 0.352E-12 0.428E+02 -.220E+02 -.926E+02 0.157E-02 -.169E-02 -.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53271 11.10161 6.32898 0.003394 -0.003872 0.002187
10.91054 8.92123 8.52561 0.003214 -0.000263 -0.000703
13.66223 10.79272 6.17172 0.007071 0.001319 -0.001487
17.72570 6.55232 4.64989 0.006893 0.010682 -0.001488
15.80472 7.39749 6.95374 0.006586 0.004665 0.000260
15.42081 4.55677 4.02646 0.006232 0.000081 0.001274
9.96062 10.44042 7.99472 -0.029424 -0.010440 -0.001857
12.18930 11.94449 6.26601 -0.006842 0.005008 0.001083
6.80384 10.11278 8.33356 -0.036719 0.002174 0.007227
5.13432 8.45402 10.18394 0.001764 0.000389 -0.009158
6.68300 7.13913 7.84451 -0.008774 0.006699 -0.002444
17.58248 7.22163 6.40489 -0.011300 -0.021726 0.004713
17.24762 4.77129 4.38008 0.000018 -0.006397 0.001622
19.57383 9.62006 6.91007 -0.002437 -0.023780 0.011393
19.30160 11.79499 8.97083 0.069928 0.022184 0.051384
18.38972 12.31465 6.12974 -0.004685 -0.005777 0.069267
10.06041 11.64539 9.12386 -0.003378 -0.006550 0.002027
8.37308 10.00011 7.87468 0.058000 0.006776 -0.008340
12.23792 12.83307 7.69211 -0.002598 -0.002134 -0.001000
12.19966 12.96341 4.94967 -0.008680 -0.000121 0.007919
18.44074 6.24013 7.42551 -0.001856 -0.009932 -0.004038
18.26237 8.72189 6.48033 0.017887 0.027582 0.005254
17.70449 3.99747 5.79453 0.001505 -0.005181 -0.005183
18.14093 4.03435 3.18145 0.000326 0.007291 -0.005761
6.21453 8.53927 8.80508 -0.000244 -0.003881 -0.004249
6.71950 7.38465 6.14020 -0.008199 -0.007534 0.005296
3.70815 9.41945 10.07747 0.000561 -0.005842 0.002407
19.10894 11.24154 7.31511 -0.020945 0.004870 -0.043630
18.72493 11.92655 4.48627 0.014433 -0.054828 -0.064190
20.88734 12.19275 9.51857 -0.080282 -0.000114 -0.000779
10.51980 10.29290 5.57852 0.000122 -0.000604 0.000713
9.78436 11.84407 5.99841 -0.003302 0.000495 0.000468
10.77276 12.28886 8.92663 0.003948 0.003758 -0.001015
10.81105 8.10131 7.79825 -0.001484 -0.004043 -0.000043
10.53111 8.56004 9.49337 -0.001606 -0.001630 0.002461
11.98181 9.14182 8.64940 -0.000632 -0.001381 0.000179
14.61580 11.34567 6.16031 -0.005643 0.000359 0.001310
13.61987 10.18075 5.25715 -0.001070 0.002267 0.001557
13.69144 10.10924 7.03313 -0.001363 0.001417 0.000737
12.99486 13.42007 7.84593 -0.001181 0.005266 0.000086
13.04958 13.13719 4.51683 0.006916 0.000925 -0.005790
6.63119 11.02696 9.50347 0.001028 -0.002527 -0.005867
6.03905 10.64560 7.16768 0.003560 -0.001140 0.001673
4.74854 7.01961 10.30690 0.002606 0.002631 0.004352
5.82633 8.94163 11.41166 0.002724 0.004478 0.000095
8.06088 6.70580 8.21885 -0.001306 0.000153 -0.004201
5.68903 6.07116 8.15060 0.001522 0.000339 -0.001529
7.51187 7.86654 5.72243 0.005353 0.004016 -0.005394
5.86490 7.60105 5.63194 -0.001093 0.001282 -0.000844
3.70355 10.37197 10.43175 0.002480 0.008249 0.001524
3.02893 9.30070 9.33006 -0.000103 -0.001027 0.000735
17.14349 7.18799 3.96054 0.001380 0.000337 0.002847
18.78580 6.65493 4.35612 -0.004962 -0.000398 0.002223
18.39538 5.29753 7.16190 0.000235 0.008320 0.001101
15.23179 8.05737 6.28506 0.000965 0.002134 -0.000913
15.76778 7.82663 7.96665 -0.001276 -0.000938 -0.001460
15.30065 6.41964 6.98847 -0.003610 -0.002122 -0.001242
15.14237 3.49427 3.95743 0.003417 -0.005336 0.000377
15.14156 5.04006 3.07653 -0.003833 -0.002706 0.000457
14.80862 5.01391 4.81854 0.001528 -0.004271 0.002630
17.78906 3.03088 5.75979 0.006129 0.008676 -0.003701
17.74295 3.95061 2.30154 0.003730 0.001424 0.003417
20.23476 9.04482 8.11977 -0.001516 0.004296 -0.006583
20.52406 9.61223 5.75946 0.001144 0.000459 -0.004432
18.47729 13.03691 9.06917 -0.004031 0.000076 -0.007552
18.81191 10.73393 9.89583 -0.000365 0.001238 -0.011697
16.89837 12.30050 6.24481 -0.007073 0.002525 -0.000854
18.90099 13.69082 6.39914 0.002946 0.003265 -0.008148
18.22951 11.16047 4.03382 0.014186 0.038962 0.011518
19.67288 11.99985 4.12177 -0.022405 -0.008098 0.008649
21.52719 11.44802 9.78320 0.019053 -0.018424 0.006642
21.39581 12.97257 9.10889 0.011431 0.015948 -0.003492
-----------------------------------------------------------------------------------
total drift: -0.004370 -0.032051 0.013883
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5460745028 eV
energy without entropy= -383.5858572070 energy(sigma->0) = -383.55933540
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.273 1.913
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 1.961
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 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.236 0.014 3.212
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 0.149 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 0.161 0.002 0.000 0.164
39 0.161 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 0.155
55 0.162 0.002 0.000 0.164
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 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508476. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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): 298.350
User time (sec): 294.219
System time (sec): 4.131
Elapsed time (sec): 298.711
Maximum memory used (kb): 2901072.
Average memory used (kb): N/A
Minor page faults: 232101
Major page faults: 0
Voluntary context switches: 5166