./iterations/neb0_image07_iter22_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:43:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.369 0.576 0.412- 32 1.10 31 1.10 8 1.85 7 1.87
2 0.365 0.464 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.459 0.502 0.393- 37 1.09 39 1.11 38 1.11 8 1.89
4 0.623 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.589 0.522 0.504- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.634 0.722 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.346 0.549 0.522- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.431 0.586 0.408- 20 1.66 19 1.68 1 1.85 3 1.89
9 0.241 0.552 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.222 0.406 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.580 0.555 0.389- 22 1.64 21 1.67 5 1.87 4 1.87
13 0.616 0.705 0.388- 24 1.66 23 1.69 4 1.86 6 1.87
14 0.572 0.429 0.249- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.71 28 1.77
16 0.639 0.326 0.317- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.360 0.606 0.599- 33 0.98 7 1.66
18 0.292 0.548 0.515- 9 1.64 7 1.65
19 0.444 0.622 0.505- 40 0.97 8 1.68
20 0.443 0.639 0.326- 41 0.97 8 1.66
21 0.533 0.598 0.384- 54 0.98 12 1.67
22 0.579 0.490 0.322- 12 1.64 14 1.65
23 0.561 0.721 0.376- 61 0.97 13 1.69
24 0.643 0.755 0.318- 62 0.97 13 1.66
25 0.221 0.474 0.591- 9 1.75 10 1.76 11 1.76
26 0.216 0.428 0.405- 48 1.02 49 1.02 11 1.72
27 0.148 0.505 0.718- 50 1.02 51 1.02 10 1.73
28 0.585 0.351 0.292- 14 1.73 16 1.75 15 1.77
29 0.681 0.372 0.266- 69 1.02 70 1.02 16 1.72
30 0.517 0.252 0.228- 72 1.02 71 1.02 15 1.71
31 0.360 0.540 0.359- 1 1.10
32 0.354 0.624 0.395- 1 1.10
33 0.389 0.624 0.589- 17 0.98
34 0.357 0.426 0.508- 2 1.10
35 0.350 0.450 0.621- 2 1.10
36 0.402 0.463 0.567- 2 1.10
37 0.495 0.511 0.390- 3 1.09
38 0.450 0.479 0.328- 3 1.11
39 0.453 0.467 0.449- 3 1.11
40 0.475 0.635 0.513- 19 0.97
41 0.474 0.638 0.309- 20 0.97
42 0.239 0.596 0.637- 9 1.49
43 0.212 0.580 0.485- 9 1.49
44 0.192 0.393 0.713- 10 1.49
45 0.230 0.495 0.764- 10 1.49
46 0.265 0.370 0.522- 11 1.49
47 0.184 0.362 0.542- 11 1.49
48 0.243 0.442 0.369- 26 1.02
49 0.188 0.451 0.383- 26 1.02
50 0.148 0.554 0.733- 27 1.02
51 0.120 0.491 0.685- 27 1.02
52 0.656 0.599 0.370- 4 1.10
53 0.621 0.617 0.277- 4 1.10
54 0.536 0.646 0.379- 21 0.98
55 0.621 0.495 0.507- 5 1.10
56 0.563 0.487 0.523- 5 1.10
57 0.590 0.563 0.553- 5 1.10
58 0.628 0.775 0.523- 6 1.10
59 0.669 0.711 0.514- 6 1.10
60 0.615 0.692 0.553- 6 1.10
61 0.550 0.766 0.373- 23 0.97
62 0.661 0.790 0.343- 24 0.97
63 0.525 0.427 0.220- 14 1.49
64 0.602 0.445 0.171- 14 1.49
65 0.561 0.244 0.376- 15 1.49
66 0.504 0.333 0.359- 15 1.49
67 0.649 0.332 0.414- 16 1.49
68 0.643 0.254 0.289- 16 1.49
69 0.694 0.413 0.296- 29 1.02
70 0.683 0.375 0.198- 29 1.02
71 0.495 0.275 0.187- 30 1.02
72 0.535 0.216 0.194- 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)
0.369467610 0.576121640 0.411848190
0.365277280 0.464171300 0.557078090
0.459176370 0.502464790 0.393081260
0.622825270 0.617147520 0.350912240
0.589425410 0.522070340 0.503913100
0.633599140 0.722199020 0.505118750
0.346403280 0.549380900 0.522128000
0.430674030 0.585802530 0.407523070
0.241050780 0.552277790 0.556566330
0.198911260 0.465748580 0.698219350
0.221889160 0.406380640 0.515630830
0.580289380 0.554963700 0.388722220
0.615849130 0.705215220 0.387956380
0.572376470 0.429339110 0.248860120
0.541151390 0.294832780 0.315111840
0.639356270 0.325849030 0.316977590
0.359571940 0.606081690 0.598500040
0.291554930 0.547729770 0.515272760
0.444032300 0.621660050 0.505372730
0.443156310 0.638505190 0.325636500
0.532582140 0.597805360 0.383514220
0.578961360 0.490311130 0.321536100
0.560900360 0.720789620 0.376433160
0.643229040 0.754582010 0.318007280
0.221371670 0.474109290 0.590755600
0.215813370 0.427668850 0.405254530
0.148443040 0.504735440 0.718410800
0.584990710 0.351305870 0.291771630
0.680523570 0.372120150 0.265770540
0.517436240 0.251894700 0.228292940
0.359767530 0.540281710 0.359481270
0.354149470 0.624383240 0.394714740
0.389398860 0.624461430 0.588596860
0.356650810 0.425521280 0.507694010
0.349570760 0.450298400 0.620780500
0.401589610 0.462900310 0.566965110
0.494977850 0.511314200 0.390125050
0.450421320 0.478900480 0.328255750
0.453318010 0.467133830 0.448767440
0.474842470 0.635085690 0.513064440
0.474353080 0.638454060 0.308872790
0.239295610 0.596371240 0.636884320
0.212095620 0.580282910 0.484987840
0.192210440 0.392680060 0.712516580
0.230447620 0.494982840 0.764242500
0.265167480 0.369813390 0.521504650
0.184292330 0.361792400 0.542244770
0.242818590 0.442241930 0.369194520
0.187797330 0.451042490 0.383057480
0.147679200 0.554361890 0.733356460
0.120406750 0.490999410 0.684801170
0.656122450 0.598843490 0.369553420
0.620593370 0.617395190 0.277419300
0.535739820 0.646448270 0.379331990
0.621414900 0.495236040 0.507309800
0.562903790 0.486914000 0.523414470
0.590007910 0.562805470 0.553268720
0.628353690 0.774985930 0.523259930
0.669192610 0.710771090 0.514409550
0.614639660 0.691625550 0.552872260
0.550105390 0.766407700 0.373318240
0.661127310 0.790278550 0.342987500
0.524714270 0.427415160 0.220035390
0.601600650 0.445406480 0.171337940
0.561217960 0.244184790 0.376443830
0.504397740 0.333014990 0.358555570
0.648745590 0.331987310 0.414434700
0.643282860 0.254433840 0.288842750
0.693803540 0.412871200 0.296185720
0.683476440 0.375030800 0.198438860
0.495170380 0.274954130 0.187426730
0.534772050 0.216359100 0.194420520
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)
0.36946761 0.57612164 0.41184819
0.36527728 0.46417130 0.55707809
0.45917637 0.50246479 0.39308126
0.62282527 0.61714752 0.35091224
0.58942541 0.52207034 0.50391310
0.63359914 0.72219902 0.50511875
0.34640328 0.54938090 0.52212800
0.43067403 0.58580253 0.40752307
0.24105078 0.55227779 0.55656633
0.19891126 0.46574858 0.69821935
0.22188916 0.40638064 0.51563083
0.58028938 0.55496370 0.38872222
0.61584913 0.70521522 0.38795638
0.57237647 0.42933911 0.24886012
0.54115139 0.29483278 0.31511184
0.63935627 0.32584903 0.31697759
0.35957194 0.60608169 0.59850004
0.29155493 0.54772977 0.51527276
0.44403230 0.62166005 0.50537273
0.44315631 0.63850519 0.32563650
0.53258214 0.59780536 0.38351422
0.57896136 0.49031113 0.32153610
0.56090036 0.72078962 0.37643316
0.64322904 0.75458201 0.31800728
0.22137167 0.47410929 0.59075560
0.21581337 0.42766885 0.40525453
0.14844304 0.50473544 0.71841080
0.58499071 0.35130587 0.29177163
0.68052357 0.37212015 0.26577054
0.51743624 0.25189470 0.22829294
0.35976753 0.54028171 0.35948127
0.35414947 0.62438324 0.39471474
0.38939886 0.62446143 0.58859686
0.35665081 0.42552128 0.50769401
0.34957076 0.45029840 0.62078050
0.40158961 0.46290031 0.56696511
0.49497785 0.51131420 0.39012505
0.45042132 0.47890048 0.32825575
0.45331801 0.46713383 0.44876744
0.47484247 0.63508569 0.51306444
0.47435308 0.63845406 0.30887279
0.23929561 0.59637124 0.63688432
0.21209562 0.58028291 0.48498784
0.19221044 0.39268006 0.71251658
0.23044762 0.49498284 0.76424250
0.26516748 0.36981339 0.52150465
0.18429233 0.36179240 0.54224477
0.24281859 0.44224193 0.36919452
0.18779733 0.45104249 0.38305748
0.14767920 0.55436189 0.73335646
0.12040675 0.49099941 0.68480117
0.65612245 0.59884349 0.36955342
0.62059337 0.61739519 0.27741930
0.53573982 0.64644827 0.37933199
0.62141490 0.49523604 0.50730980
0.56290379 0.48691400 0.52341447
0.59000791 0.56280547 0.55326872
0.62835369 0.77498593 0.52325993
0.66919261 0.71077109 0.51440955
0.61463966 0.69162555 0.55287226
0.55010539 0.76640770 0.37331824
0.66112731 0.79027855 0.34298750
0.52471427 0.42741516 0.22003539
0.60160065 0.44540648 0.17133794
0.56121796 0.24418479 0.37644383
0.50439774 0.33301499 0.35855557
0.64874559 0.33198731 0.41443470
0.64328286 0.25443384 0.28884275
0.69380354 0.41287120 0.29618572
0.68347644 0.37503080 0.19843886
0.49517038 0.27495413 0.18742673
0.53477205 0.21635910 0.19442052
position of ions in cartesian coordinates (Angst):
11.08402830 11.52243280 6.17772285
10.95831840 9.28342600 8.35617135
13.77529110 10.04929580 5.89621890
18.68475810 12.34295040 5.26368360
17.68276230 10.44140680 7.55869650
19.00797420 14.44398040 7.57678125
10.39209840 10.98761800 7.83192000
12.92022090 11.71605060 6.11284605
7.23152340 11.04555580 8.34849495
5.96733780 9.31497160 10.47329025
6.65667480 8.12761280 7.73446245
17.40868140 11.09927400 5.83083330
18.47547390 14.10430440 5.81934570
17.17129410 8.58678220 3.73290180
16.23454170 5.89665560 4.72667760
19.18068810 6.51698060 4.75466385
10.78715820 12.12163380 8.97750060
8.74664790 10.95459540 7.72909140
13.32096900 12.43320100 7.58059095
13.29468930 12.77010380 4.88454750
15.97746420 11.95610720 5.75271330
17.36884080 9.80622260 4.82304150
16.82701080 14.41579240 5.64649740
19.29687120 15.09164020 4.77010920
6.64115010 9.48218580 8.86133400
6.47440110 8.55337700 6.07881795
4.45329120 10.09470880 10.77616200
17.54972130 7.02611740 4.37657445
20.41570710 7.44240300 3.98655810
15.52308720 5.03789400 3.42439410
10.79302590 10.80563420 5.39221905
10.62448410 12.48766480 5.92072110
11.68196580 12.48922860 8.82895290
10.69952430 8.51042560 7.61541015
10.48712280 9.00596800 9.31170750
12.04768830 9.25800620 8.50447665
14.84933550 10.22628400 5.85187575
13.51263960 9.57800960 4.92383625
13.59954030 9.34267660 6.73151160
14.24527410 12.70171380 7.69596660
14.23059240 12.76908120 4.63309185
7.17886830 11.92742480 9.55326480
6.36286860 11.60565820 7.27481760
5.76631320 7.85360120 10.68774870
6.91342860 9.89965680 11.46363750
7.95502440 7.39626780 7.82256975
5.52876990 7.23584800 8.13367155
7.28455770 8.84483860 5.53791780
5.63391990 9.02084980 5.74586220
4.43037600 11.08723780 11.00034690
3.61220250 9.81998820 10.27201755
19.68367350 11.97686980 5.54330130
18.61780110 12.34790380 4.16128950
16.07219460 12.92896540 5.68997985
18.64244700 9.90472080 7.60964700
16.88711370 9.73828000 7.85121705
17.70023730 11.25610940 8.29903080
18.85061070 15.49971860 7.84889895
20.07577830 14.21542180 7.71614325
18.43918980 13.83251100 8.29308390
16.50316170 15.32815400 5.59977360
19.83381930 15.80557100 5.14481250
15.74142810 8.54830320 3.30053085
18.04801950 8.90812960 2.57006910
16.83653880 4.88369580 5.64665745
15.13193220 6.66029980 5.37833355
19.46236770 6.63974620 6.21652050
19.29848580 5.08867680 4.33264125
20.81410620 8.25742400 4.44278580
20.50429320 7.50061600 2.97658290
14.85511140 5.49908260 2.81140095
16.04316150 4.32718200 2.91630780
--------------------------------------------------------------------------------------------------------
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 1508462. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2393
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) : 0.1629833E+04 (-0.4227993E+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 = 16496.36765368
-Hartree energ DENC = -22011.12052333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40557389
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02379516
eigenvalues EBANDS = -925.69318812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1629.83326347 eV
energy without entropy = 1629.80946831 energy(sigma->0) = 1629.82533175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1326265E+04 (-0.1248189E+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 = 16496.36765368
-Hartree energ DENC = -22011.12052333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40557389
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.07055471
eigenvalues EBANDS = -2251.86373319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.56836852 eV
energy without entropy = 303.63892323 energy(sigma->0) = 303.59188676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6586863E+03 (-0.6517887E+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 = 16496.36765368
-Hartree energ DENC = -22011.12052333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40557389
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01912128
eigenvalues EBANDS = -2910.63974449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.11796679 eV
energy without entropy = -355.13708807 energy(sigma->0) = -355.12434055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7783631E+02 (-0.7755278E+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 = 16496.36765368
-Hartree energ DENC = -22011.12052333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40557389
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03400110
eigenvalues EBANDS = -2988.49093063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.95427310 eV
energy without entropy = -432.98827420 energy(sigma->0) = -432.96560680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1768406E+01 (-0.1765165E+01)
number of electron 184.0000066 magnetization
augmentation part 8.2967731 magnetization
Broyden mixing:
rms(total) = 0.42601E+01 rms(broyden)= 0.42576E+01
rms(prec ) = 0.44195E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22011.12052333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40557389
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03431308
eigenvalues EBANDS = -2990.25964862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.72267912 eV
energy without entropy = -434.75699220 energy(sigma->0) = -434.73411681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4583969E+02 (-0.1479983E+02)
number of electron 184.0000055 magnetization
augmentation part 6.4206862 magnetization
Broyden mixing:
rms(total) = 0.20777E+01 rms(broyden)= 0.20769E+01
rms(prec ) = 0.21156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22436.15250544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.62781661
PAW double counting = 10130.26344251 -9984.78419026
entropy T*S EENTRO = 0.04457091
eigenvalues EBANDS = -2539.49148566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88299207 eV
energy without entropy = -388.92756298 energy(sigma->0) = -388.89784904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3487892E+01 (-0.1261577E+01)
number of electron 184.0000054 magnetization
augmentation part 6.1207438 magnetization
Broyden mixing:
rms(total) = 0.10380E+01 rms(broyden)= 0.10378E+01
rms(prec ) = 0.10636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
1.2905 1.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22578.17369770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.86490354
PAW double counting = 15063.93607118 -14919.21725110
entropy T*S EENTRO = 0.05225926
eigenvalues EBANDS = -2401.46674428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39509981 eV
energy without entropy = -385.44735908 energy(sigma->0) = -385.41251957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1415560E+01 (-0.3232680E+00)
number of electron 184.0000055 magnetization
augmentation part 6.2189688 magnetization
Broyden mixing:
rms(total) = 0.42895E+00 rms(broyden)= 0.42889E+00
rms(prec ) = 0.44783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2587 1.0718 1.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22649.16161603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78448929
PAW double counting = 17274.08208676 -17129.57704110
entropy T*S EENTRO = 0.01790323
eigenvalues EBANDS = -2332.73472093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.97953951 eV
energy without entropy = -383.99744274 energy(sigma->0) = -383.98550725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5768432E+00 (-0.6909133E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1897418 magnetization
Broyden mixing:
rms(total) = 0.97818E-01 rms(broyden)= 0.97738E-01
rms(prec ) = 0.11813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
2.2841 1.0114 1.0114 1.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22731.06494042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93118171
PAW double counting = 18943.76397410 -18799.57186913
entropy T*S EENTRO = 0.02572709
eigenvalues EBANDS = -2254.09612892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40269629 eV
energy without entropy = -383.42842338 energy(sigma->0) = -383.41127198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5897119E-01 (-0.1632184E-01)
number of electron 184.0000053 magnetization
augmentation part 6.1779150 magnetization
Broyden mixing:
rms(total) = 0.78648E-01 rms(broyden)= 0.78536E-01
rms(prec ) = 0.94806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.2801 1.2863 0.9642 0.9642 0.7473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22753.17361433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52663911
PAW double counting = 19027.17104659 -18882.93940332
entropy T*S EENTRO = 0.02652418
eigenvalues EBANDS = -2232.56427660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34372509 eV
energy without entropy = -383.37024927 energy(sigma->0) = -383.35256648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1794724E-01 (-0.8769511E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1760537 magnetization
Broyden mixing:
rms(total) = 0.58024E-01 rms(broyden)= 0.57918E-01
rms(prec ) = 0.74255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
2.0191 2.0191 1.1228 1.1228 0.8753 0.5213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22762.43431052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69411707
PAW double counting = 19031.17848158 -18886.91048739
entropy T*S EENTRO = 0.02639264
eigenvalues EBANDS = -2223.48933050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32577785 eV
energy without entropy = -383.35217049 energy(sigma->0) = -383.33457539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2879181E-01 (-0.2059072E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1783976 magnetization
Broyden mixing:
rms(total) = 0.29180E-01 rms(broyden)= 0.29174E-01
rms(prec ) = 0.44830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
2.5610 2.5610 1.0654 1.0654 0.8931 0.8931 0.5613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22781.85263960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00438675
PAW double counting = 19007.50110833 -18863.16186094
entropy T*S EENTRO = 0.02550010
eigenvalues EBANDS = -2204.42283995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29698604 eV
energy without entropy = -383.32248614 energy(sigma->0) = -383.30548607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1331586E-01 (-0.2540238E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1742806 magnetization
Broyden mixing:
rms(total) = 0.25186E-01 rms(broyden)= 0.25122E-01
rms(prec ) = 0.34438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
2.6318 2.6318 1.1309 1.1309 1.0163 1.0163 0.6624 0.6624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22803.01979377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37255043
PAW double counting = 18996.76033556 -18852.38177246
entropy T*S EENTRO = 0.02485990
eigenvalues EBANDS = -2183.64920911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28367018 eV
energy without entropy = -383.30853008 energy(sigma->0) = -383.29195681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8466304E-02 (-0.3071722E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1698528 magnetization
Broyden mixing:
rms(total) = 0.23482E-01 rms(broyden)= 0.23410E-01
rms(prec ) = 0.29348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
3.2773 2.5034 1.2154 1.2154 0.9869 0.9869 0.9263 0.6173 0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22814.19916862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49186795
PAW double counting = 18971.37924082 -18826.99702591
entropy T*S EENTRO = 0.02639503
eigenvalues EBANDS = -2172.60280502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29213648 eV
energy without entropy = -383.31853152 energy(sigma->0) = -383.30093483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3853078E-02 (-0.5174542E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1700579 magnetization
Broyden mixing:
rms(total) = 0.19001E-01 rms(broyden)= 0.18996E-01
rms(prec ) = 0.23083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
3.5873 2.4843 1.7151 0.8606 0.8606 1.1034 1.1034 0.9879 0.6690 0.6690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22822.51824758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58174075
PAW double counting = 18958.50574629 -18814.10970363
entropy T*S EENTRO = 0.02632009
eigenvalues EBANDS = -2164.39120476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29598956 eV
energy without entropy = -383.32230965 energy(sigma->0) = -383.30476292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9792679E-02 (-0.3906170E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1694281 magnetization
Broyden mixing:
rms(total) = 0.89771E-02 rms(broyden)= 0.89613E-02
rms(prec ) = 0.12190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
4.8611 2.4087 2.4087 1.0682 1.0682 1.0394 1.0394 0.8642 0.8642 0.7177
0.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22829.48209016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63558320
PAW double counting = 18951.78038851 -18807.38452432
entropy T*S EENTRO = 0.02593973
eigenvalues EBANDS = -2157.49043846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30578224 eV
energy without entropy = -383.33172197 energy(sigma->0) = -383.31442882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1244477E-01 (-0.5612295E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1704883 magnetization
Broyden mixing:
rms(total) = 0.13099E-01 rms(broyden)= 0.13049E-01
rms(prec ) = 0.14498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
5.5931 2.5670 2.5057 0.9284 0.9284 1.1714 1.1714 1.0194 1.0194 0.9880
0.6424 0.6424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22836.07772763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65662234
PAW double counting = 18945.52152368 -18801.11777442
entropy T*S EENTRO = 0.02530573
eigenvalues EBANDS = -2150.93553598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31822701 eV
energy without entropy = -383.34353274 energy(sigma->0) = -383.32666225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6385322E-02 (-0.2707086E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1706639 magnetization
Broyden mixing:
rms(total) = 0.49001E-02 rms(broyden)= 0.48605E-02
rms(prec ) = 0.57620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
5.7155 2.6939 2.4532 1.0188 1.0188 1.0480 1.0480 1.1414 1.1414 1.0277
0.6470 0.6470 0.6405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22837.87059404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65356461
PAW double counting = 18945.29960810 -18800.89447991
entropy T*S EENTRO = 0.02581415
eigenvalues EBANDS = -2149.14788452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32461233 eV
energy without entropy = -383.35042648 energy(sigma->0) = -383.33321705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3959088E-02 (-0.5595250E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1698583 magnetization
Broyden mixing:
rms(total) = 0.34816E-02 rms(broyden)= 0.34764E-02
rms(prec ) = 0.43153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6187
6.3079 2.9754 2.3921 1.6199 1.0119 1.0119 1.2141 1.2141 0.9492 0.9492
0.8670 0.8670 0.6407 0.6407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22838.39967979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65208482
PAW double counting = 18948.71411084 -18804.31021440
entropy T*S EENTRO = 0.02580224
eigenvalues EBANDS = -2148.62003441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32857142 eV
energy without entropy = -383.35437366 energy(sigma->0) = -383.33717217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5915625E-02 (-0.3194530E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1700740 magnetization
Broyden mixing:
rms(total) = 0.16255E-02 rms(broyden)= 0.16242E-02
rms(prec ) = 0.22593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
7.0132 3.4348 2.3009 2.3009 1.0161 1.0161 1.1018 1.1018 0.9554 0.9554
1.0345 0.8683 0.8683 0.6423 0.6423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22839.05584702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63836535
PAW double counting = 18953.33042949 -18808.92482584
entropy T*S EENTRO = 0.02572319
eigenvalues EBANDS = -2147.95769149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33448705 eV
energy without entropy = -383.36021024 energy(sigma->0) = -383.34306144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3436232E-02 (-0.2166057E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1699626 magnetization
Broyden mixing:
rms(total) = 0.11360E-02 rms(broyden)= 0.11353E-02
rms(prec ) = 0.15009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
7.3302 3.6504 2.4096 2.4096 0.9937 0.9937 1.2362 1.2362 1.1067 1.1067
0.8940 0.8940 0.9063 0.8057 0.6422 0.6422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22839.44848427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63359604
PAW double counting = 18955.93590792 -18811.52999289
entropy T*S EENTRO = 0.02568153
eigenvalues EBANDS = -2147.56399088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33792328 eV
energy without entropy = -383.36360481 energy(sigma->0) = -383.34648379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1615053E-02 (-0.6634075E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1698930 magnetization
Broyden mixing:
rms(total) = 0.71581E-03 rms(broyden)= 0.71554E-03
rms(prec ) = 0.97440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7718
7.8301 4.2280 2.5243 2.5243 1.5093 1.5093 1.0013 1.0013 1.1357 1.0459
1.0459 0.9032 0.9032 0.6424 0.6424 0.8370 0.8370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22839.51925986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63053917
PAW double counting = 18955.38833990 -18810.98220729
entropy T*S EENTRO = 0.02566410
eigenvalues EBANDS = -2147.49197363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33953833 eV
energy without entropy = -383.36520243 energy(sigma->0) = -383.34809303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1112021E-02 (-0.5312289E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1698640 magnetization
Broyden mixing:
rms(total) = 0.56137E-03 rms(broyden)= 0.56110E-03
rms(prec ) = 0.69174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7862
8.0617 4.6424 2.5909 2.5909 1.8804 0.9886 0.9886 1.1168 1.1168 1.1882
1.1882 0.9044 0.9044 0.6423 0.6423 0.9364 0.9364 0.8328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22839.60253006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62939238
PAW double counting = 18954.82833012 -18810.42222339
entropy T*S EENTRO = 0.02566629
eigenvalues EBANDS = -2147.40864496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34065035 eV
energy without entropy = -383.36631664 energy(sigma->0) = -383.34920578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3860315E-03 (-0.1157420E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1698368 magnetization
Broyden mixing:
rms(total) = 0.45370E-03 rms(broyden)= 0.45365E-03
rms(prec ) = 0.53794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8120
8.2652 4.9977 2.8059 2.5122 1.9196 1.4267 1.4267 1.0038 1.0038 0.9051
0.9051 1.1213 1.1213 1.0158 1.0158 0.6423 0.6423 0.8491 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22839.60860607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62922754
PAW double counting = 18954.31378546 -18809.90791328
entropy T*S EENTRO = 0.02565804
eigenvalues EBANDS = -2147.40254735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34103638 eV
energy without entropy = -383.36669443 energy(sigma->0) = -383.34958907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2368976E-03 (-0.1215785E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1698516 magnetization
Broyden mixing:
rms(total) = 0.26180E-03 rms(broyden)= 0.26053E-03
rms(prec ) = 0.31599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
8.4439 5.3251 2.7815 2.4996 1.9936 1.9936 0.9958 0.9958 1.1063 1.1063
0.9220 0.9220 1.0719 1.0719 1.1338 0.6424 0.6424 0.9488 0.9488 0.8166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22839.62335984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62931792
PAW double counting = 18954.22614216 -18809.82027510
entropy T*S EENTRO = 0.02563323
eigenvalues EBANDS = -2147.38809092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34127328 eV
energy without entropy = -383.36690652 energy(sigma->0) = -383.34981769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8563874E-04 (-0.3901900E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1698712 magnetization
Broyden mixing:
rms(total) = 0.31986E-03 rms(broyden)= 0.31969E-03
rms(prec ) = 0.35461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8311
8.4875 5.6233 3.0976 2.5123 1.9343 1.9343 1.3493 1.3493 1.0085 1.0085
1.4124 0.9142 0.9142 1.0549 1.0549 0.6424 0.6424 0.9277 0.9277 0.8290
0.8290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22839.61736399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62892768
PAW double counting = 18954.25743735 -18809.85152241
entropy T*S EENTRO = 0.02562638
eigenvalues EBANDS = -2147.39382321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34135892 eV
energy without entropy = -383.36698530 energy(sigma->0) = -383.34990105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7557701E-04 (-0.3707279E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1698860 magnetization
Broyden mixing:
rms(total) = 0.17002E-03 rms(broyden)= 0.16980E-03
rms(prec ) = 0.19070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8429
8.5905 5.9209 3.3426 2.4131 2.1809 2.1809 1.6010 1.0066 1.0066 1.0731
1.0731 1.1666 1.1666 1.0367 1.0367 0.9119 0.9119 0.6424 0.6424 0.8971
0.8971 0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22839.61142669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62893039
PAW double counting = 18954.13304467 -18809.72707926
entropy T*S EENTRO = 0.02562851
eigenvalues EBANDS = -2147.39989139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34143450 eV
energy without entropy = -383.36706301 energy(sigma->0) = -383.34997733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3058145E-04 (-0.2479208E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1698728 magnetization
Broyden mixing:
rms(total) = 0.16736E-03 rms(broyden)= 0.16701E-03
rms(prec ) = 0.18004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8532
8.6555 6.2788 3.6721 2.4491 2.4491 2.0830 1.5910 1.2172 1.2172 1.0058
1.0058 1.1677 1.1262 1.1262 0.9032 0.9032 1.0229 1.0229 0.6424 0.6424
0.8492 0.8492 0.7434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22839.61263218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62908435
PAW double counting = 18954.20294179 -18809.79704150
entropy T*S EENTRO = 0.02563301
eigenvalues EBANDS = -2147.39880981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34146508 eV
energy without entropy = -383.36709808 energy(sigma->0) = -383.35000941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1623149E-04 (-0.9378485E-07)
number of electron 184.0000053 magnetization
augmentation part 6.1698671 magnetization
Broyden mixing:
rms(total) = 0.93085E-04 rms(broyden)= 0.93043E-04
rms(prec ) = 0.10200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8454
8.7358 6.4059 3.9752 2.5261 2.5261 1.5975 1.5975 1.3088 1.3088 1.0035
1.0035 1.2009 1.2009 1.0670 1.0670 0.9119 0.9119 1.0664 0.9633 0.9633
0.6424 0.6424 0.8317 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22839.61329939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62916466
PAW double counting = 18954.24263359 -18809.83676722
entropy T*S EENTRO = 0.02563019
eigenvalues EBANDS = -2147.39820242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34148131 eV
energy without entropy = -383.36711150 energy(sigma->0) = -383.35002471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6633150E-05 (-0.5716264E-07)
number of electron 184.0000053 magnetization
augmentation part 6.1698671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16496.36765368
-Hartree energ DENC = -22839.61526859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62920970
PAW double counting = 18954.20277045 -18809.79689970
entropy T*S EENTRO = 0.02562903
eigenvalues EBANDS = -2147.39628810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34148794 eV
energy without entropy = -383.36711697 energy(sigma->0) = -383.35003095
--------------------------------------------------------------------------------------------------------
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 -57.1049 2 -57.1779 3 -57.1681 4 -58.0518 5 -57.9616
6 -58.4083 7 -92.7979 8 -92.8698 9 -92.9991 10 -92.7737
11 -92.7428 12 -93.6540 13 -94.0197 14 -93.5397 15 -93.2050
16 -93.2676 17 -79.1239 18 -79.5761 19 -79.8529 20 -79.5312
21 -79.9543 22 -80.2456 23 -81.0688 24 -80.6597 25 -71.8832
26 -72.1079 27 -72.2597 28 -72.3440 29 -72.7625 30 -72.6418
31 -41.2649 32 -41.1961 33 -43.2284 34 -40.9843 35 -40.9561
36 -41.0255 37 -41.0123 38 -40.9521 39 -40.9844 40 -44.2241
41 -43.9030 42 -39.7812 43 -39.6922 44 -39.8161 45 -39.8003
46 -39.7159 47 -39.7662 48 -42.8374 49 -42.8501 50 -42.9577
51 -42.9728 52 -42.1815 53 -42.1268 54 -43.9929 55 -41.7540
56 -41.6862 57 -41.7840 58 -42.2209 59 -42.1912 60 -42.1778
61 -45.3510 62 -45.0814 63 -40.2738 64 -40.2261 65 -40.2418
66 -40.2059 67 -40.1990 68 -40.2061 69 -43.4958 70 -43.4646
71 -43.3273 72 -43.3530
E-fermi : -5.1122 XC(G=0): -1.0250 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5938 2.00000
2 -24.9767 2.00000
3 -24.5919 2.00000
4 -24.3775 2.00000
5 -24.0939 2.00000
6 -23.8801 2.00000
7 -23.7897 2.00000
8 -23.3368 2.00000
9 -20.9456 2.00000
10 -20.7623 2.00000
11 -20.4346 2.00000
12 -20.2610 2.00000
13 -19.9788 2.00000
14 -19.4519 2.00000
15 -17.7078 2.00000
16 -17.2080 2.00000
17 -16.8089 2.00000
18 -16.7235 2.00000
19 -16.1732 2.00000
20 -15.9015 2.00000
21 -14.3309 2.00000
22 -13.9054 2.00000
23 -13.3942 2.00000
24 -13.2007 2.00000
25 -13.1349 2.00000
26 -12.7986 2.00000
27 -12.7160 2.00000
28 -12.6957 2.00000
29 -12.2568 2.00000
30 -12.0764 2.00000
31 -11.9047 2.00000
32 -11.7676 2.00000
33 -11.7514 2.00000
34 -11.4219 2.00000
35 -11.3311 2.00000
36 -11.2500 2.00000
37 -11.0477 2.00000
38 -10.6867 2.00000
39 -10.4909 2.00000
40 -10.3196 2.00000
41 -10.2667 2.00000
42 -10.1666 2.00000
43 -10.0036 2.00000
44 -9.9076 2.00000
45 -9.8058 2.00000
46 -9.7090 2.00000
47 -9.6403 2.00000
48 -9.5753 2.00000
49 -9.5314 2.00000
50 -9.4823 2.00000
51 -9.2721 2.00000
52 -9.2482 2.00000
53 -9.1073 2.00000
54 -9.0463 2.00000
55 -8.9225 2.00000
56 -8.9178 2.00000
57 -8.8744 2.00000
58 -8.8169 2.00000
59 -8.6119 2.00000
60 -8.5788 2.00000
61 -8.5068 2.00000
62 -8.4311 2.00000
63 -8.4055 2.00000
64 -8.3727 2.00000
65 -8.3295 2.00000
66 -8.1398 2.00000
67 -7.9338 2.00000
68 -7.9177 2.00000
69 -7.7705 2.00000
70 -7.6625 2.00000
71 -7.6176 2.00000
72 -7.5857 2.00000
73 -7.3809 2.00000
74 -7.3349 2.00000
75 -7.2899 2.00000
76 -7.2714 2.00000
77 -7.1707 2.00000
78 -7.0954 2.00000
79 -7.0848 2.00000
80 -6.8691 2.00000
81 -6.6491 2.00000
82 -6.4965 2.00000
83 -6.4839 2.00000
84 -6.4421 2.00000
85 -6.4036 2.00000
86 -6.2045 2.00000
87 -6.0051 2.00000
88 -5.8978 2.00000
89 -5.7457 2.00007
90 -5.6486 2.00099
91 -5.3281 2.06305
92 -5.2570 1.93589
93 -1.1458 -0.00000
94 -0.6966 -0.00000
95 -0.4544 -0.00000
96 -0.4355 -0.00000
97 -0.2855 -0.00000
98 -0.2303 -0.00000
99 -0.0837 -0.00000
100 0.0381 -0.00000
101 0.0674 -0.00000
102 0.0827 -0.00000
103 0.1378 -0.00000
104 0.2561 0.00000
105 0.3040 0.00000
106 0.3466 0.00000
107 0.3918 0.00000
108 0.4643 0.00000
109 0.5048 0.00000
110 0.5287 0.00000
111 0.5531 0.00000
112 0.6228 0.00000
113 0.6333 0.00000
114 0.6961 0.00000
115 0.7030 0.00000
116 0.7381 0.00000
117 0.7631 0.00000
118 0.8140 0.00000
119 0.8468 0.00000
120 0.8732 0.00000
121 0.8878 0.00000
122 0.9131 0.00000
123 0.9626 0.00000
124 0.9677 0.00000
125 0.9793 0.00000
126 1.0267 0.00000
127 1.0475 0.00000
128 1.0721 0.00000
129 1.1058 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
10.151 13.498 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.498 17.948 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.291 -0.002 0.001 8.396 0.004 -0.002
-0.003 -0.004 -0.002 -4.286 -0.002 0.004 8.387 0.003
-0.002 -0.002 0.001 -0.002 -4.284 -0.002 0.003 8.384
-0.002 -0.003 8.396 0.004 -0.002 -18.562 -0.008 0.004
0.009 0.012 0.004 8.387 0.003 -0.008 -18.545 -0.007
0.005 0.006 -0.002 0.003 8.384 0.004 -0.007 -18.538
total augmentation occupancy for first ion, spin component: 1
7.361 -3.134 0.059 -0.172 -0.091 0.008 -0.027 -0.014
-3.134 1.360 -0.041 0.138 0.074 -0.004 0.015 0.008
0.059 -0.041 1.601 -0.004 -0.002 0.141 0.004 -0.003
-0.172 0.138 -0.004 1.601 -0.010 0.004 0.130 0.003
-0.091 0.074 -0.002 -0.010 1.619 -0.003 0.003 0.127
0.008 -0.004 0.141 0.004 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.004 0.130 0.003 0.001 0.011 0.000
-0.014 0.008 -0.003 0.003 0.127 -0.000 0.000 0.010
------------------------ 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 4529.66693 5925.73829 6040.95006 1559.46934 982.24308 -2201.57676
Hartree 6282.99253 7980.39353 8576.22157 1299.72278 812.19590 -2020.16422
E(xc) -723.33011 -724.03020 -725.36448 0.73090 0.40884 -0.21255
Local -12747.68918-15882.52639-16652.56165 -2834.01506 -1767.01991 4226.06262
n-local -66.72292 -62.69928 -66.63865 0.56536 0.29102 0.60587
augment 8.40560 9.74668 13.56749 -1.29216 -1.10358 -0.09868
Kinetic 2696.82464 2729.21272 2789.26481 -22.59805 -27.31063 -4.77716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0897770 -11.4019105 -11.7981061 2.5831102 -0.2952716 -0.1608870
in kB -1.2621200 -2.0297647 -2.1002954 0.4598445 -0.0525642 -0.0286411
external PRESSURE = -1.7973934 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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-.757E+02 -.479E+02 -.252E+02 0.786E+02 0.536E+02 0.284E+02 -.291E+01 -.575E+01 -.329E+01 -.795E-05 0.259E-05 0.112E-04
-.476E+02 0.623E+01 0.876E+02 0.483E+02 -.586E+01 -.948E+02 -.689E+00 -.360E+00 0.721E+01 -.209E-04 0.814E-05 -.142E-04
0.604E+02 -.464E+01 0.609E+02 -.653E+02 0.786E+01 -.652E+02 0.482E+01 -.322E+01 0.429E+01 -.229E-04 0.245E-04 -.369E-04
-.307E+02 0.779E+02 0.506E+02 0.344E+02 -.830E+02 -.541E+02 -.363E+01 0.511E+01 0.355E+01 0.167E-04 -.175E-04 -.394E-04
-----------------------------------------------------------------------------------------------
-.104E+03 -.533E+02 0.746E+01 -.639E-13 0.270E-12 -.149E-12 0.104E+03 0.533E+02 -.748E+01 0.256E-03 -.213E-03 -.475E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08403 11.52243 6.17772 -0.137149 -0.052088 0.008474
10.95832 9.28343 8.35617 -0.002901 -0.046733 -0.017353
13.77529 10.04930 5.89622 -0.111599 -0.170889 -0.106660
18.68476 12.34295 5.26368 0.042501 -0.103997 0.057599
17.68276 10.44141 7.55870 0.024875 0.046615 -0.068871
19.00797 14.44398 7.57678 0.028632 0.011927 0.030968
10.39210 10.98762 7.83192 -0.032114 0.017201 0.131781
12.92022 11.71605 6.11285 0.218835 -0.315761 -0.006719
7.23152 11.04556 8.34849 0.035689 -0.119681 0.002087
5.96734 9.31497 10.47329 -0.017754 0.060682 -0.061168
6.65667 8.12761 7.73446 -0.011537 0.074348 0.005601
17.40868 11.09927 5.83083 -0.283580 0.201448 0.038917
18.47547 14.10430 5.81935 0.094428 0.045834 -0.011636
17.17129 8.58678 3.73290 0.013777 0.162084 0.033038
16.23454 5.89666 4.72668 0.122243 0.156333 0.190572
19.18069 6.51698 4.75466 0.171801 0.025311 -0.017715
10.78716 12.12163 8.97750 -0.019831 -0.048327 -0.037655
8.74665 10.95460 7.72909 -0.181823 0.032397 0.025679
13.32097 12.43320 7.58059 -0.106139 -0.053293 0.168262
13.29469 12.77010 4.88455 -0.210536 0.002986 -0.124572
15.97746 11.95611 5.75271 -0.019757 -0.621854 0.069657
17.36884 9.80622 4.82304 -0.027580 0.046800 -0.026074
16.82701 14.41579 5.64650 0.139323 0.108145 -0.000224
19.29687 15.09164 4.77011 0.054624 0.087800 -0.038554
6.64115 9.48219 8.86133 0.021445 0.015630 -0.009919
6.47440 8.55338 6.07882 -0.013631 -0.007071 -0.017138
4.45329 10.09471 10.77616 -0.003355 -0.010413 0.014893
17.54972 7.02612 4.37657 -0.186215 -0.052043 0.008609
20.41571 7.44240 3.98656 -0.079567 -0.052939 0.063278
15.52309 5.03789 3.42439 -0.046967 -0.040688 -0.136170
10.79303 10.80563 5.39222 -0.030297 -0.007697 -0.003769
10.62448 12.48766 5.92072 -0.102052 0.106501 -0.019888
11.68197 12.48923 8.82895 0.036156 0.008960 -0.002540
10.69952 8.51043 7.61541 -0.007212 0.021881 0.014215
10.48712 9.00597 9.31171 -0.011960 0.011336 -0.009100
12.04769 9.25801 8.50448 0.017219 0.003564 0.014265
14.84934 10.22628 5.85188 -0.009204 -0.090944 0.026627
13.51264 9.57801 4.92384 -0.139097 0.046260 0.401790
13.59954 9.34268 6.73151 -0.195155 0.135349 -0.305777
14.24527 12.70171 7.69597 0.074785 -0.066831 -0.041421
14.23059 12.76908 4.63309 0.119177 -0.136720 -0.082825
7.17887 11.92742 9.55326 0.011667 0.024712 0.000790
6.36287 11.60566 7.27482 0.010044 0.020196 -0.014549
5.76631 7.85360 10.68775 0.011233 -0.008055 0.001471
6.91343 9.89966 11.46364 0.002645 0.000409 0.010719
7.95502 7.39627 7.82257 0.001137 -0.009505 -0.009329
5.52877 7.23585 8.13367 -0.007537 -0.004325 0.005318
7.28456 8.84484 5.53792 -0.004042 0.007796 0.006818
5.63392 9.02085 5.74586 0.030290 -0.008721 0.013749
4.43038 11.08724 11.00035 0.004931 -0.014170 -0.008028
3.61220 9.81999 10.27202 0.032491 0.005812 0.013459
19.68367 11.97687 5.54330 0.169827 0.104691 -0.098860
18.61780 12.34790 4.16129 0.126696 0.017175 -0.014389
16.07219 12.92897 5.68998 0.283905 0.380393 -0.019678
18.64245 9.90472 7.60965 -0.002325 -0.017337 0.065498
16.88711 9.73828 7.85122 0.020089 0.032311 -0.052563
17.70024 11.25611 8.29903 0.025621 -0.022593 0.004280
18.85061 15.49972 7.84890 -0.001081 -0.004778 0.003495
20.07578 14.21542 7.71614 0.001976 0.000546 0.014062
18.43919 13.83251 8.29308 -0.003928 -0.002254 0.000043
16.50316 15.32815 5.59977 0.023169 0.039702 -0.011022
19.83382 15.80557 5.14481 0.016684 0.037931 -0.011890
15.74143 8.54830 3.30053 0.023360 -0.000396 0.025836
18.04802 8.90813 2.57007 -0.007021 -0.005771 0.005875
16.83654 4.88370 5.64666 -0.019528 0.014619 -0.024395
15.13193 6.66030 5.37833 0.024317 -0.018994 -0.030651
19.46237 6.63975 6.21652 -0.006586 0.000969 0.004147
19.29849 5.08868 4.33264 -0.006092 0.008513 -0.001937
20.81411 8.25742 4.44279 0.011307 0.003473 -0.005101
20.50429 7.50062 2.97658 0.007319 0.011846 -0.031784
14.85511 5.49908 2.81140 -0.025822 0.001760 0.001010
16.04316 4.32718 2.91631 0.016756 -0.027377 -0.002957
-----------------------------------------------------------------------------------
total drift: 0.023175 0.007607 -0.015954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3414879443 eV
energy without entropy= -383.3671169713 energy(sigma->0) = -383.35003095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.503 0.013 2.189
2 0.672 1.504 0.017 2.193
3 0.672 1.499 0.017 2.188
4 0.672 1.500 0.013 2.185
5 0.671 1.504 0.017 2.192
6 0.671 1.506 0.017 2.194
7 0.667 0.960 0.334 1.961
8 0.673 0.960 0.317 1.950
9 0.673 0.963 0.273 1.909
10 0.678 0.981 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.664 0.957 0.336 1.957
13 0.673 0.960 0.317 1.950
14 0.671 0.962 0.275 1.908
15 0.678 0.982 0.236 1.896
16 0.679 0.979 0.239 1.897
17 1.245 2.945 0.011 4.201
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.946 0.011 4.203
21 1.243 2.965 0.010 4.217
22 1.230 2.986 0.004 4.219
23 1.239 2.963 0.009 4.211
24 1.245 2.947 0.011 4.202
25 0.975 2.188 0.006 3.169
26 0.961 2.241 0.014 3.216
27 0.964 2.232 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.959 2.242 0.014 3.215
30 0.964 2.239 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.162
33 0.150 0.006 0.000 0.156
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 0.164 0.002 0.000 0.167
38 0.159 0.002 0.000 0.161
39 0.160 0.002 0.000 0.162
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 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 0.153
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 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.147 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.160 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 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 33.08 55.83 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508462. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 307.248
User time (sec): 302.530
System time (sec): 4.718
Elapsed time (sec): 307.379
Maximum memory used (kb): 2799188.
Average memory used (kb): N/A
Minor page faults: 237996
Major page faults: 0
Voluntary context switches: 3216