./iterations/neb0_image06_iter41_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 03:41:33
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 0.367 0.571 0.412- 31 1.10 32 1.10 8 1.86 7 1.87
2 0.363 0.459 0.557- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.458 0.498 0.393- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.625 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.591 0.527 0.503- 57 1.10 55 1.10 56 1.10 12 1.87
6 0.636 0.727 0.505- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.344 0.545 0.523- 17 1.65 18 1.66 2 1.87 1 1.87
8 0.429 0.581 0.408- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.239 0.548 0.557- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.220 0.402 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.582 0.560 0.389- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.435 0.249- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.358 0.601 0.599- 33 0.98 7 1.65
18 0.289 0.543 0.516- 9 1.63 7 1.66
19 0.442 0.616 0.507- 40 0.97 8 1.69
20 0.441 0.633 0.325- 41 0.97 8 1.66
21 0.534 0.602 0.384- 54 0.99 12 1.67
22 0.580 0.496 0.321- 12 1.64 14 1.65
23 0.563 0.726 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.317- 62 0.97 13 1.66
25 0.220 0.469 0.591- 9 1.75 10 1.75 11 1.76
26 0.214 0.423 0.405- 48 1.02 49 1.02 11 1.72
27 0.147 0.500 0.719- 50 1.02 51 1.02 10 1.73
28 0.587 0.356 0.292- 14 1.73 16 1.76 15 1.76
29 0.682 0.377 0.265- 69 1.01 70 1.02 16 1.72
30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.620 0.395- 1 1.10
33 0.388 0.620 0.589- 17 0.98
34 0.355 0.421 0.508- 2 1.10
35 0.348 0.446 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.494 0.507 0.391- 3 1.09
38 0.448 0.474 0.330- 3 1.10
39 0.451 0.463 0.448- 3 1.10
40 0.473 0.629 0.513- 19 0.97
41 0.472 0.631 0.308- 20 0.97
42 0.237 0.592 0.637- 9 1.49
43 0.210 0.576 0.485- 9 1.49
44 0.190 0.388 0.713- 10 1.49
45 0.229 0.490 0.765- 10 1.49
46 0.263 0.365 0.522- 11 1.49
47 0.182 0.357 0.543- 11 1.49
48 0.241 0.438 0.370- 26 1.02
49 0.186 0.446 0.383- 26 1.02
50 0.146 0.550 0.734- 27 1.02
51 0.119 0.486 0.685- 27 1.02
52 0.659 0.604 0.368- 4 1.10
53 0.623 0.622 0.277- 4 1.10
54 0.539 0.651 0.379- 21 0.99
55 0.623 0.500 0.507- 5 1.10
56 0.565 0.492 0.522- 5 1.10
57 0.592 0.567 0.553- 5 1.10
58 0.630 0.780 0.523- 6 1.10
59 0.671 0.715 0.514- 6 1.10
60 0.616 0.696 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.796 0.342- 24 0.97
63 0.527 0.432 0.220- 14 1.49
64 0.603 0.450 0.171- 14 1.49
65 0.563 0.249 0.376- 15 1.49
66 0.506 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.259 0.289- 16 1.49
69 0.696 0.418 0.296- 29 1.01
70 0.685 0.380 0.198- 29 1.02
71 0.497 0.280 0.187- 30 1.02
72 0.537 0.221 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)
0.367258520 0.571268860 0.412359890
0.363353830 0.459466990 0.557478130
0.457684230 0.498409390 0.393133430
0.624807970 0.621656770 0.350787780
0.591309880 0.527046990 0.503252040
0.635618070 0.726935790 0.504893920
0.344373070 0.544701270 0.522978300
0.428802610 0.580605210 0.408066360
0.239092450 0.547634710 0.556894280
0.197183980 0.461130850 0.698646790
0.220060770 0.401693090 0.515957540
0.581528670 0.560009650 0.388569890
0.618313480 0.710119220 0.387319780
0.574211430 0.434573130 0.248817170
0.543075230 0.299822650 0.314755670
0.641233440 0.330808080 0.316721760
0.357567160 0.601486350 0.598757860
0.289261100 0.542792740 0.515773080
0.442075640 0.615701820 0.506843720
0.440890820 0.632746670 0.325039470
0.533544740 0.601813190 0.383713190
0.580293990 0.495846760 0.321021470
0.563496240 0.725718550 0.376074780
0.645371840 0.759950140 0.317212490
0.219503830 0.469417270 0.591091000
0.213958820 0.422712810 0.405389280
0.146689350 0.500144770 0.718911110
0.586675460 0.356421370 0.291812410
0.682197740 0.377030210 0.265469080
0.519292590 0.256621970 0.227799190
0.357624580 0.535475170 0.359782280
0.352048140 0.619846570 0.395047140
0.387521220 0.619671710 0.588910400
0.354739820 0.420897060 0.508082180
0.347653080 0.445579870 0.621122880
0.399692880 0.458267120 0.567493680
0.493757510 0.506514140 0.390594020
0.447912100 0.474152600 0.330284570
0.450657530 0.463216920 0.447581980
0.473134520 0.628888520 0.512902460
0.472234040 0.631006990 0.308323990
0.237465080 0.591842190 0.637138760
0.210216190 0.575684310 0.485218950
0.190484120 0.388106680 0.712892970
0.228711200 0.490389120 0.764577820
0.263312210 0.365126180 0.521857210
0.182411000 0.357235800 0.542650990
0.241008120 0.437642600 0.369650910
0.186026170 0.446451660 0.383473710
0.145924940 0.549820810 0.733673220
0.118671900 0.486354400 0.685263780
0.658552860 0.604249570 0.368216970
0.623127200 0.622224350 0.277223250
0.538694200 0.650761620 0.379465160
0.623131710 0.499903480 0.507419340
0.564759460 0.491946150 0.522450610
0.591953680 0.567393100 0.553041620
0.630218090 0.779690660 0.522979550
0.671165220 0.715453350 0.514437670
0.616485940 0.696276910 0.552356900
0.552050400 0.770973380 0.372793290
0.663210450 0.795587070 0.342447890
0.526655000 0.432221100 0.219778280
0.603421550 0.450219000 0.171178960
0.562997700 0.249020310 0.375999270
0.506208900 0.337680420 0.358055940
0.650595390 0.336749250 0.414246380
0.645131390 0.259374660 0.288537880
0.695790620 0.417501530 0.295767130
0.685291730 0.379733940 0.198084050
0.496878710 0.279526640 0.186984810
0.536668820 0.220992050 0.194021900
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)
0.36725852 0.57126886 0.41235989
0.36335383 0.45946699 0.55747813
0.45768423 0.49840939 0.39313343
0.62480797 0.62165677 0.35078778
0.59130988 0.52704699 0.50325204
0.63561807 0.72693579 0.50489392
0.34437307 0.54470127 0.52297830
0.42880261 0.58060521 0.40806636
0.23909245 0.54763471 0.55689428
0.19718398 0.46113085 0.69864679
0.22006077 0.40169309 0.51595754
0.58152867 0.56000965 0.38856989
0.61831348 0.71011922 0.38731978
0.57421143 0.43457313 0.24881717
0.54307523 0.29982265 0.31475567
0.64123344 0.33080808 0.31672176
0.35756716 0.60148635 0.59875786
0.28926110 0.54279274 0.51577308
0.44207564 0.61570182 0.50684372
0.44089082 0.63274667 0.32503947
0.53354474 0.60181319 0.38371319
0.58029399 0.49584676 0.32102147
0.56349624 0.72571855 0.37607478
0.64537184 0.75995014 0.31721249
0.21950383 0.46941727 0.59109100
0.21395882 0.42271281 0.40538928
0.14668935 0.50014477 0.71891111
0.58667546 0.35642137 0.29181241
0.68219774 0.37703021 0.26546908
0.51929259 0.25662197 0.22779919
0.35762458 0.53547517 0.35978228
0.35204814 0.61984657 0.39504714
0.38752122 0.61967171 0.58891040
0.35473982 0.42089706 0.50808218
0.34765308 0.44557987 0.62112288
0.39969288 0.45826712 0.56749368
0.49375751 0.50651414 0.39059402
0.44791210 0.47415260 0.33028457
0.45065753 0.46321692 0.44758198
0.47313452 0.62888852 0.51290246
0.47223404 0.63100699 0.30832399
0.23746508 0.59184219 0.63713876
0.21021619 0.57568431 0.48521895
0.19048412 0.38810668 0.71289297
0.22871120 0.49038912 0.76457782
0.26331221 0.36512618 0.52185721
0.18241100 0.35723580 0.54265099
0.24100812 0.43764260 0.36965091
0.18602617 0.44645166 0.38347371
0.14592494 0.54982081 0.73367322
0.11867190 0.48635440 0.68526378
0.65855286 0.60424957 0.36821697
0.62312720 0.62222435 0.27722325
0.53869420 0.65076162 0.37946516
0.62313171 0.49990348 0.50741934
0.56475946 0.49194615 0.52245061
0.59195368 0.56739310 0.55304162
0.63021809 0.77969066 0.52297955
0.67116522 0.71545335 0.51443767
0.61648594 0.69627691 0.55235690
0.55205040 0.77097338 0.37279329
0.66321045 0.79558707 0.34244789
0.52665500 0.43222110 0.21977828
0.60342155 0.45021900 0.17117896
0.56299770 0.24902031 0.37599927
0.50620890 0.33768042 0.35805594
0.65059539 0.33674925 0.41424638
0.64513139 0.25937466 0.28853788
0.69579062 0.41750153 0.29576713
0.68529173 0.37973394 0.19808405
0.49687871 0.27952664 0.18698481
0.53666882 0.22099205 0.19402190
position of ions in cartesian coordinates (Angst):
11.01775560 11.42537720 6.18539835
10.90061490 9.18933980 8.36217195
13.73052690 9.96818780 5.89700145
18.74423910 12.43313540 5.26181670
17.73929640 10.54093980 7.54878060
19.06854210 14.53871580 7.57340880
10.33119210 10.89402540 7.84467450
12.86407830 11.61210420 6.12099540
7.17277350 10.95269420 8.35341420
5.91551940 9.22261700 10.47970185
6.60182310 8.03386180 7.73936310
17.44586010 11.20019300 5.82854835
18.54940440 14.20238440 5.80979670
17.22634290 8.69146260 3.73225755
16.29225690 5.99645300 4.72133505
19.23700320 6.61616160 4.75082640
10.72701480 12.02972700 8.98136790
8.67783300 10.85585480 7.73659620
13.26226920 12.31403640 7.60265580
13.22672460 12.65493340 4.87559205
16.00634220 12.03626380 5.75569785
17.40881970 9.91693520 4.81532205
16.90488720 14.51437100 5.64112170
19.36115520 15.19900280 4.75818735
6.58511490 9.38834540 8.86636500
6.41876460 8.45425620 6.08083920
4.40068050 10.00289540 10.78366665
17.60026380 7.12842740 4.37718615
20.46593220 7.54060420 3.98203620
15.57877770 5.13243940 3.41698785
10.72873740 10.70950340 5.39673420
10.56144420 12.39693140 5.92570710
11.62563660 12.39343420 8.83365600
10.64219460 8.41794120 7.62123270
10.42959240 8.91159740 9.31684320
11.99078640 9.16534240 8.51240520
14.81272530 10.13028280 5.85891030
13.43736300 9.48305200 4.95426855
13.51972590 9.26433840 6.71372970
14.19403560 12.57777040 7.69353690
14.16702120 12.62013980 4.62485985
7.12395240 11.83684380 9.55708140
6.30648570 11.51368620 7.27828425
5.71452360 7.76213360 10.69339455
6.86133600 9.80778240 11.46866730
7.89936630 7.30252360 7.82785815
5.47233000 7.14471600 8.13976485
7.23024360 8.75285200 5.54476365
5.58078510 8.92903320 5.75210565
4.37774820 10.99641620 11.00509830
3.56015700 9.72708800 10.27895670
19.75658580 12.08499140 5.52325455
18.69381600 12.44448700 4.15834875
16.16082600 13.01523240 5.69197740
18.69395130 9.99806960 7.61129010
16.94278380 9.83892300 7.83675915
17.75861040 11.34786200 8.29562430
18.90654270 15.59381320 7.84469325
20.13495660 14.30906700 7.71656505
18.49457820 13.92553820 8.28535350
16.56151200 15.41946760 5.59189935
19.89631350 15.91174140 5.13671835
15.79965000 8.64442200 3.29667420
18.10264650 9.00438000 2.56768440
16.88993100 4.98040620 5.63998905
15.18626700 6.75360840 5.37083910
19.51786170 6.73498500 6.21369570
19.35394170 5.18749320 4.32806820
20.87371860 8.35003060 4.43650695
20.55875190 7.59467880 2.97126075
14.90636130 5.59053280 2.80477215
16.10006460 4.41984100 2.91032850
--------------------------------------------------------------------------------------------------------
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 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2385
Maximum index for augmentation-charges 4246 (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) : 0.1628272E+04 (-0.4227742E+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 = 16309.79146180
-Hartree energ DENC = -21825.65917148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27173962
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00374252
eigenvalues EBANDS = -925.98537719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1628.27234745 eV
energy without entropy = 1628.26860493 energy(sigma->0) = 1628.27109995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1324907E+04 (-0.1246471E+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 = 16309.79146180
-Hartree energ DENC = -21825.65917148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27173962
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05000730
eigenvalues EBANDS = -2250.83898916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.36498567 eV
energy without entropy = 303.41499297 energy(sigma->0) = 303.38165477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6552792E+03 (-0.6488787E+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 = 16309.79146180
-Hartree energ DENC = -21825.65917148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27173962
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02374033
eigenvalues EBANDS = -2906.19190703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.91418458 eV
energy without entropy = -351.93792490 energy(sigma->0) = -351.92209802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8099991E+02 (-0.8064891E+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 = 16309.79146180
-Hartree energ DENC = -21825.65917148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27173962
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03365581
eigenvalues EBANDS = -2987.20173509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.91409716 eV
energy without entropy = -432.94775297 energy(sigma->0) = -432.92531576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1918827E+01 (-0.1914972E+01)
number of electron 184.0000135 magnetization
augmentation part 8.2867945 magnetization
Broyden mixing:
rms(total) = 0.42592E+01 rms(broyden)= 0.42567E+01
rms(prec ) = 0.44185E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -21825.65917148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27173962
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03387520
eigenvalues EBANDS = -2989.12078133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83292401 eV
energy without entropy = -434.86679921 energy(sigma->0) = -434.84421574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4576971E+02 (-0.1482197E+02)
number of electron 184.0000118 magnetization
augmentation part 6.4108612 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22250.22680070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.49522924
PAW double counting = 10131.91729913 -9986.42292701
entropy T*S EENTRO = 0.04256594
eigenvalues EBANDS = -2538.90174521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06321122 eV
energy without entropy = -389.10577716 energy(sigma->0) = -389.07739987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3474118E+01 (-0.1265947E+01)
number of electron 184.0000118 magnetization
augmentation part 6.1137177 magnetization
Broyden mixing:
rms(total) = 0.10368E+01 rms(broyden)= 0.10366E+01
rms(prec ) = 0.10623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22391.83874802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.73636222
PAW double counting = 15071.01231841 -14926.26992542
entropy T*S EENTRO = 0.05201355
eigenvalues EBANDS = -2401.31428171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58909358 eV
energy without entropy = -385.64110713 energy(sigma->0) = -385.60643143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1404850E+01 (-0.3276359E+00)
number of electron 184.0000119 magnetization
augmentation part 6.2101619 magnetization
Broyden mixing:
rms(total) = 0.43021E+00 rms(broyden)= 0.43015E+00
rms(prec ) = 0.44907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.2523 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22462.51897716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.65791247
PAW double counting = 17271.87425417 -17127.35094091
entropy T*S EENTRO = 0.02000618
eigenvalues EBANDS = -2332.89966541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.18424327 eV
energy without entropy = -384.20424944 energy(sigma->0) = -384.19091199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5788295E+00 (-0.6893598E-01)
number of electron 184.0000117 magnetization
augmentation part 6.1821243 magnetization
Broyden mixing:
rms(total) = 0.97715E-01 rms(broyden)= 0.97637E-01
rms(prec ) = 0.11786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
2.2925 1.0088 1.0088 1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22543.65486762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.77847563
PAW double counting = 18936.00672527 -18791.79141383
entropy T*S EENTRO = 0.02708673
eigenvalues EBANDS = -2255.00458739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60541381 eV
energy without entropy = -383.63250054 energy(sigma->0) = -383.61444272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5643058E-01 (-0.1808566E-01)
number of electron 184.0000117 magnetization
augmentation part 6.1693743 magnetization
Broyden mixing:
rms(total) = 0.86011E-01 rms(broyden)= 0.85863E-01
rms(prec ) = 0.10188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
2.2830 1.2595 0.9587 0.9587 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22566.11702395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40886745
PAW double counting = 19038.25036062 -18893.99875603
entropy T*S EENTRO = 0.02655908
eigenvalues EBANDS = -2233.15215780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54898323 eV
energy without entropy = -383.57554231 energy(sigma->0) = -383.55783626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1650008E-01 (-0.1142848E-01)
number of electron 184.0000117 magnetization
augmentation part 6.1678761 magnetization
Broyden mixing:
rms(total) = 0.60144E-01 rms(broyden)= 0.60006E-01
rms(prec ) = 0.76336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
2.1328 1.7730 1.1191 1.1191 0.8661 0.4686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22573.58644777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53661468
PAW double counting = 19037.17589629 -18892.89239053
entropy T*S EENTRO = 0.02626089
eigenvalues EBANDS = -2225.82558411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53248315 eV
energy without entropy = -383.55874404 energy(sigma->0) = -383.54123678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2710752E-01 (-0.1939133E-02)
number of electron 184.0000117 magnetization
augmentation part 6.1703364 magnetization
Broyden mixing:
rms(total) = 0.35423E-01 rms(broyden)= 0.35410E-01
rms(prec ) = 0.50511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
2.5611 2.5611 1.0777 1.0777 0.8857 0.7982 0.5476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22591.94947626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82920747
PAW double counting = 19015.93059604 -18871.57563529
entropy T*S EENTRO = 0.02613457
eigenvalues EBANDS = -2207.79936955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50537563 eV
energy without entropy = -383.53151020 energy(sigma->0) = -383.51408715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1693102E-01 (-0.2741494E-02)
number of electron 184.0000117 magnetization
augmentation part 6.1665098 magnetization
Broyden mixing:
rms(total) = 0.22170E-01 rms(broyden)= 0.22102E-01
rms(prec ) = 0.32139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
2.6591 2.6591 1.1589 1.1589 1.0293 1.0293 0.7164 0.5832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22614.88984781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23220374
PAW double counting = 19006.09247308 -18861.68876348
entropy T*S EENTRO = 0.02505138
eigenvalues EBANDS = -2185.29272891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48844461 eV
energy without entropy = -383.51349599 energy(sigma->0) = -383.49679507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8138267E-02 (-0.2347778E-02)
number of electron 184.0000117 magnetization
augmentation part 6.1607475 magnetization
Broyden mixing:
rms(total) = 0.18710E-01 rms(broyden)= 0.18674E-01
rms(prec ) = 0.24894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
3.2819 2.5107 1.2146 1.2146 1.0009 1.0009 0.9504 0.6358 0.6358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22627.81714876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39482877
PAW double counting = 18987.86762561 -18843.46268774
entropy T*S EENTRO = 0.02629237
eigenvalues EBANDS = -2172.53866053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49658288 eV
energy without entropy = -383.52287525 energy(sigma->0) = -383.50534700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5538040E-02 (-0.5497264E-03)
number of electron 184.0000117 magnetization
augmentation part 6.1619896 magnetization
Broyden mixing:
rms(total) = 0.12177E-01 rms(broyden)= 0.12167E-01
rms(prec ) = 0.16903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
3.5567 2.4005 1.9055 1.0199 1.0199 1.1452 1.1452 0.9488 0.6203 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22635.42837930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45617144
PAW double counting = 18969.51500145 -18825.09326276
entropy T*S EENTRO = 0.02573199
eigenvalues EBANDS = -2165.01055114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50212092 eV
energy without entropy = -383.52785290 energy(sigma->0) = -383.51069824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1241682E-01 (-0.3224701E-03)
number of electron 184.0000117 magnetization
augmentation part 6.1617987 magnetization
Broyden mixing:
rms(total) = 0.68648E-02 rms(broyden)= 0.68518E-02
rms(prec ) = 0.10165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5840
5.0556 2.4688 2.4688 0.9871 0.9871 1.0956 1.0956 0.9887 0.9887 0.6516
0.6366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22642.99350142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51616913
PAW double counting = 18966.57844184 -18822.15737873
entropy T*S EENTRO = 0.02549622
eigenvalues EBANDS = -2157.51693218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51453774 eV
energy without entropy = -383.54003396 energy(sigma->0) = -383.52303648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9939299E-02 (-0.2221147E-03)
number of electron 184.0000117 magnetization
augmentation part 6.1624108 magnetization
Broyden mixing:
rms(total) = 0.59301E-02 rms(broyden)= 0.59276E-02
rms(prec ) = 0.73123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6428
5.6901 2.6852 2.4476 1.0800 1.0800 1.0441 1.0441 1.1552 1.1552 1.0706
0.6306 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22648.94457281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53130858
PAW double counting = 18954.38610091 -18809.95786849
entropy T*S EENTRO = 0.02549661
eigenvalues EBANDS = -2151.59810923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52447704 eV
energy without entropy = -383.54997364 energy(sigma->0) = -383.53297591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8523874E-02 (-0.1650997E-03)
number of electron 184.0000117 magnetization
augmentation part 6.1620104 magnetization
Broyden mixing:
rms(total) = 0.40934E-02 rms(broyden)= 0.40825E-02
rms(prec ) = 0.49295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
6.0010 2.8316 2.3999 1.0256 1.0256 1.2614 1.2614 1.1981 0.9899 0.9899
0.6321 0.6321 0.7709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22650.81182362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52783090
PAW double counting = 18957.80495995 -18813.37641370
entropy T*S EENTRO = 0.02568939
eigenvalues EBANDS = -2149.73641123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53300091 eV
energy without entropy = -383.55869030 energy(sigma->0) = -383.54156404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4025895E-02 (-0.2717939E-04)
number of electron 184.0000117 magnetization
augmentation part 6.1616117 magnetization
Broyden mixing:
rms(total) = 0.32465E-02 rms(broyden)= 0.32458E-02
rms(prec ) = 0.38858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6769
6.5705 3.0128 2.3021 1.9709 1.0455 1.0455 1.2445 1.2445 1.0153 1.0153
0.6315 0.6315 0.8735 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22651.30386230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52207576
PAW double counting = 18961.04657904 -18816.61813374
entropy T*S EENTRO = 0.02563800
eigenvalues EBANDS = -2149.24249098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53702681 eV
energy without entropy = -383.56266481 energy(sigma->0) = -383.54557281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4481884E-02 (-0.2776201E-04)
number of electron 184.0000117 magnetization
augmentation part 6.1617811 magnetization
Broyden mixing:
rms(total) = 0.13946E-02 rms(broyden)= 0.13938E-02
rms(prec ) = 0.19413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7736
7.4077 3.7635 2.4254 2.4254 1.0506 1.0506 1.0368 1.0368 1.1171 1.1171
1.1374 0.8876 0.8876 0.6302 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22651.80536151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51315316
PAW double counting = 18964.74220352 -18820.31253943
entropy T*S EENTRO = 0.02561738
eigenvalues EBANDS = -2148.73774920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54150869 eV
energy without entropy = -383.56712607 energy(sigma->0) = -383.55004782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3298465E-02 (-0.2343350E-04)
number of electron 184.0000117 magnetization
augmentation part 6.1617129 magnetization
Broyden mixing:
rms(total) = 0.11646E-02 rms(broyden)= 0.11635E-02
rms(prec ) = 0.13870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7768
7.6833 3.9736 2.4722 2.4722 1.0495 1.0495 1.2218 1.2218 1.0457 1.0457
0.6306 0.6306 1.0895 0.9336 0.9546 0.9546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22652.13104942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50795448
PAW double counting = 18968.33837223 -18823.90861329
entropy T*S EENTRO = 0.02556814
eigenvalues EBANDS = -2148.41020670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54480716 eV
energy without entropy = -383.57037530 energy(sigma->0) = -383.55332987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8662744E-03 (-0.3747094E-05)
number of electron 184.0000117 magnetization
augmentation part 6.1616761 magnetization
Broyden mixing:
rms(total) = 0.67319E-03 rms(broyden)= 0.67260E-03
rms(prec ) = 0.86601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7883
7.9605 4.3190 2.5135 2.5135 1.0615 1.0615 1.3698 1.3135 1.3135 1.0059
1.0059 0.9898 0.9898 0.6309 0.6309 0.8609 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22652.15060587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50623755
PAW double counting = 18966.94245692 -18822.51251335
entropy T*S EENTRO = 0.02555919
eigenvalues EBANDS = -2148.38997526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54567343 eV
energy without entropy = -383.57123262 energy(sigma->0) = -383.55419316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6269453E-03 (-0.1997789E-05)
number of electron 184.0000117 magnetization
augmentation part 6.1616564 magnetization
Broyden mixing:
rms(total) = 0.44697E-03 rms(broyden)= 0.44683E-03
rms(prec ) = 0.58437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8169
8.0883 4.5944 2.5862 2.5862 2.0061 1.0642 1.0642 1.2833 1.2833 1.0574
1.0574 1.0135 1.0135 0.6306 0.6306 0.9336 0.9057 0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22652.16228125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50548116
PAW double counting = 18966.38287931 -18821.95305944
entropy T*S EENTRO = 0.02556180
eigenvalues EBANDS = -2148.37804936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54630038 eV
energy without entropy = -383.57186218 energy(sigma->0) = -383.55482098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4194196E-03 (-0.1576522E-05)
number of electron 184.0000117 magnetization
augmentation part 6.1616336 magnetization
Broyden mixing:
rms(total) = 0.23662E-03 rms(broyden)= 0.23634E-03
rms(prec ) = 0.32979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8573
8.3523 5.3129 2.9098 2.5574 2.1834 1.0661 1.0661 1.3106 1.2182 1.2182
1.0324 1.0324 1.0297 1.0297 0.6307 0.6307 0.9549 0.8761 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22652.16935624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50543990
PAW double counting = 18965.47988665 -18821.05022323
entropy T*S EENTRO = 0.02556022
eigenvalues EBANDS = -2148.37119450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54671980 eV
energy without entropy = -383.57228002 energy(sigma->0) = -383.55523987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1920754E-03 (-0.7794944E-06)
number of electron 184.0000117 magnetization
augmentation part 6.1616360 magnetization
Broyden mixing:
rms(total) = 0.16818E-03 rms(broyden)= 0.16802E-03
rms(prec ) = 0.22196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8789
8.4416 5.5770 3.1562 2.5264 2.0712 1.0673 1.0673 1.5367 1.3818 1.3818
1.0894 1.0894 1.0259 1.0259 0.6307 0.6307 1.0738 1.0147 0.8952 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22652.16985449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50526121
PAW double counting = 18965.38985574 -18820.96020089
entropy T*S EENTRO = 0.02555678
eigenvalues EBANDS = -2148.37069761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54691187 eV
energy without entropy = -383.57246865 energy(sigma->0) = -383.55543080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1019586E-03 (-0.3698997E-06)
number of electron 184.0000117 magnetization
augmentation part 6.1616470 magnetization
Broyden mixing:
rms(total) = 0.91893E-04 rms(broyden)= 0.91816E-04
rms(prec ) = 0.12489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9118
8.6318 6.0205 3.4884 2.4541 2.2560 2.2560 1.0703 1.0703 1.2439 1.2439
1.0961 1.0961 1.0949 1.0949 1.0356 1.0356 0.6307 0.6307 0.9606 0.8687
0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22652.17577705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50530789
PAW double counting = 18965.42803096 -18820.99833612
entropy T*S EENTRO = 0.02555397
eigenvalues EBANDS = -2148.36496089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54701383 eV
energy without entropy = -383.57256781 energy(sigma->0) = -383.55553182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4211009E-04 (-0.1918147E-06)
number of electron 184.0000117 magnetization
augmentation part 6.1616460 magnetization
Broyden mixing:
rms(total) = 0.83115E-04 rms(broyden)= 0.83074E-04
rms(prec ) = 0.99465E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9291
8.6739 6.2138 3.7561 2.5006 2.5006 2.0468 1.4188 1.4188 1.0685 1.0685
1.4701 1.0611 1.0611 0.6307 0.6307 1.0102 1.0102 1.1113 1.0124 1.0124
0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22652.17702688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50533680
PAW double counting = 18965.47168467 -18821.04200724
entropy T*S EENTRO = 0.02555303
eigenvalues EBANDS = -2148.36376372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54705594 eV
energy without entropy = -383.57260898 energy(sigma->0) = -383.55557362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2185467E-04 (-0.1093176E-06)
number of electron 184.0000117 magnetization
augmentation part 6.1616432 magnetization
Broyden mixing:
rms(total) = 0.61190E-04 rms(broyden)= 0.61141E-04
rms(prec ) = 0.69850E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9569
8.8267 6.6285 4.3261 2.7317 2.5155 1.8191 1.8191 1.3204 1.3204 1.0697
1.0697 1.2565 1.2565 1.0480 1.0480 1.0185 1.0185 0.6307 0.6307 0.9071
0.9071 0.9198 0.9198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22652.17895489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50546489
PAW double counting = 18965.53807113 -18821.10840300
entropy T*S EENTRO = 0.02555177
eigenvalues EBANDS = -2148.36197510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54707780 eV
energy without entropy = -383.57262957 energy(sigma->0) = -383.55559505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8352054E-05 (-0.5117894E-07)
number of electron 184.0000117 magnetization
augmentation part 6.1616432 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16309.79146180
-Hartree energ DENC = -22652.17910150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50542312
PAW double counting = 18965.53670231 -18821.10702674
entropy T*S EENTRO = 0.02555154
eigenvalues EBANDS = -2148.36180228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54708615 eV
energy without entropy = -383.57263769 energy(sigma->0) = -383.55560333
--------------------------------------------------------------------------------------------------------
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 -57.1228 2 -57.2086 3 -57.2687 4 -58.0652 5 -57.9494
6 -58.3971 7 -92.8247 8 -92.8895 9 -92.9639 10 -92.7633
11 -92.7321 12 -93.6501 13 -94.0131 14 -93.5415 15 -93.1950
16 -93.2842 17 -79.1674 18 -79.5790 19 -79.8729 20 -79.5047
21 -80.0142 22 -80.2638 23 -81.0527 24 -80.6642 25 -71.8677
26 -72.0898 27 -72.2490 28 -72.3496 29 -72.7909 30 -72.6219
31 -41.2562 32 -41.1634 33 -43.2446 34 -41.0249 35 -40.9887
36 -41.0544 37 -41.1177 38 -41.1278 39 -41.1362 40 -44.1802
41 -43.7746 42 -39.7619 43 -39.6709 44 -39.8114 45 -39.8005
46 -39.7158 47 -39.7521 48 -42.8139 49 -42.8326 50 -42.9455
51 -42.9598 52 -42.1659 53 -42.1086 54 -43.8365 55 -41.7550
56 -41.6993 57 -41.7923 58 -42.2096 59 -42.1819 60 -42.1638
61 -45.3434 62 -45.0887 63 -40.2652 64 -40.2409 65 -40.2373
66 -40.2024 67 -40.2117 68 -40.2168 69 -43.5386 70 -43.4831
71 -43.2973 72 -43.3202
E-fermi : -5.0980 XC(G=0): -1.0279 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5767 2.00000
2 -24.9707 2.00000
3 -24.6044 2.00000
4 -24.3690 2.00000
5 -24.1083 2.00000
6 -23.8949 2.00000
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89 -5.7335 2.00007
90 -5.6685 2.00042
91 -5.3179 2.06520
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98 -0.2306 -0.00000
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112 0.6254 0.00000
113 0.6313 0.00000
114 0.7007 0.00000
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124 0.9680 0.00000
125 0.9846 0.00000
126 1.0232 0.00000
127 1.0490 0.00000
128 1.0711 0.00000
129 1.1025 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
10.152 13.499 0.001 -0.003 -0.001 -0.002 0.009 0.004
13.499 17.949 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.001 0.001 -4.292 -0.002 0.001 8.399 0.004 -0.002
-0.003 -0.004 -0.002 -4.288 -0.002 0.004 8.390 0.003
-0.001 -0.002 0.001 -0.002 -4.285 -0.002 0.003 8.386
-0.002 -0.002 8.399 0.004 -0.002 -18.568 -0.008 0.005
0.009 0.012 0.004 8.390 0.003 -0.008 -18.552 -0.007
0.004 0.006 -0.002 0.003 8.386 0.005 -0.007 -18.544
total augmentation occupancy for first ion, spin component: 1
7.311 -3.106 0.054 -0.171 -0.094 0.007 -0.026 -0.015
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0.054 -0.039 1.593 -0.003 0.001 0.139 0.005 -0.003
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-0.094 0.074 0.001 -0.011 1.607 -0.003 0.003 0.126
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-0.015 0.008 -0.003 0.003 0.126 -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 4606.68402 5748.42591 5954.66908 1652.86480 976.15972 -2198.23788
Hartree 6362.04811 7807.86795 8482.25535 1394.30867 803.46532 -2013.10478
E(xc) -723.22901 -723.96919 -725.26267 0.72513 0.41398 -0.21800
Local -12903.02989-15533.75426-16472.73597 -3021.92292 -1751.78226 4214.86554
n-local -66.08046 -62.39659 -66.34153 0.29061 0.42897 0.49877
augment 8.29003 9.77418 13.46734 -1.26323 -1.10591 -0.07047
Kinetic 2694.00745 2729.82497 2789.74116 -23.24843 -27.67041 -4.00094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5470005 -11.4642863 -11.4444981 1.7546137 -0.0905897 -0.2677658
in kB -1.5215345 -2.0408688 -2.0373462 0.3123558 -0.0161268 -0.0476676
external PRESSURE = -1.8665832 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01776 11.42538 6.18540 -0.032690 0.001274 -0.002938
10.90061 9.18934 8.36217 0.029948 -0.010486 0.020454
13.73053 9.96819 5.89700 0.022594 -0.067206 0.009269
18.74424 12.43314 5.26182 0.051355 0.051847 -0.018368
17.73930 10.54094 7.54878 0.001988 -0.005925 0.012767
19.06854 14.53872 7.57341 0.034513 0.001813 -0.009034
10.33119 10.89403 7.84467 -0.231788 -0.041946 -0.081884
12.86408 11.61210 6.12100 -0.087948 -0.003176 -0.019530
7.17277 10.95269 8.35341 -0.196279 -0.129199 0.087161
5.91552 9.22262 10.47970 -0.061843 0.062165 -0.074373
6.60182 8.03386 7.73936 -0.031447 0.090043 -0.011915
17.44586 11.20019 5.82855 0.033004 0.117730 0.045321
18.54940 14.20238 5.80980 0.056744 0.069983 -0.003639
17.22634 8.69146 3.73226 -0.028759 0.095157 0.004094
16.29226 5.99645 4.72134 0.009849 0.043123 0.101661
19.23700 6.61616 4.75083 0.023443 -0.014048 0.041356
10.72701 12.02973 8.98137 0.046949 0.048816 0.035980
8.67783 10.85585 7.73660 0.324995 0.015280 -0.041110
13.26227 12.31404 7.60266 0.059258 -0.053815 -0.022692
13.22672 12.65493 4.87559 0.016499 -0.066060 -0.023312
16.00634 12.03626 5.75570 0.009854 -0.052813 0.025653
17.40882 9.91694 4.81532 -0.023471 -0.103529 -0.093763
16.90489 14.51437 5.64112 0.016335 -0.000534 -0.019196
19.36116 15.19900 4.75819 0.050108 0.002548 0.011445
6.58511 9.38835 8.86636 0.007844 0.030506 -0.000385
6.41876 8.45426 6.08084 0.015809 -0.014636 0.008514
4.40068 10.00290 10.78367 0.013023 -0.004929 0.017463
17.60026 7.12843 4.37719 -0.008730 -0.010810 0.014889
20.46593 7.54060 3.98204 -0.029738 -0.031527 -0.054247
15.57878 5.13244 3.41699 -0.000891 -0.004333 -0.091568
10.72874 10.70950 5.39673 -0.043601 0.016370 0.027621
10.56144 12.39693 5.92571 -0.015043 -0.027884 0.010597
11.62564 12.39343 8.83366 -0.036567 -0.022026 0.010465
10.64219 8.41794 7.62123 -0.015788 0.004702 -0.008432
10.42959 8.91160 9.31684 -0.017411 -0.008468 0.013745
11.99079 9.16534 8.51241 -0.010786 0.007383 0.007264
14.81273 10.13028 5.85891 -0.050233 -0.097214 -0.004652
13.43736 9.48305 4.95427 -0.063198 0.021109 -0.026087
13.51973 9.26434 6.71373 -0.068818 0.002438 0.037500
14.19404 12.57777 7.69354 -0.024725 -0.063428 -0.009242
14.16702 12.62014 4.62486 0.023162 -0.052311 -0.016334
7.12395 11.83684 9.55708 -0.006410 0.020554 0.005031
6.30649 11.51369 7.27828 -0.012229 0.020139 -0.008090
5.71452 7.76213 10.69339 0.008709 -0.024831 0.011707
6.86134 9.80778 11.46867 0.016696 0.005915 0.018903
7.89937 7.30252 7.82786 0.012219 -0.015766 -0.006548
5.47233 7.14472 8.13976 -0.001894 -0.012535 0.003799
7.23024 8.75285 5.54476 -0.015756 0.003798 0.014590
5.58079 8.92903 5.75211 0.020802 -0.005118 0.010616
4.37775 10.99642 11.00510 0.007515 -0.028477 -0.011997
3.56016 9.72709 10.27896 0.036023 0.010168 0.014926
19.75659 12.08499 5.52325 0.035986 0.014332 0.008412
18.69382 12.44449 4.15835 0.031203 0.015970 -0.027410
16.16083 13.01523 5.69198 -0.065152 -0.022184 -0.009817
18.69395 9.99807 7.61129 0.026825 -0.009772 -0.006544
16.94278 9.83892 7.83676 -0.030148 0.001671 -0.010057
17.75861 11.34786 8.29562 0.004233 0.025549 0.022084
18.90654 15.59381 7.84469 0.014728 -0.000681 0.006735
20.13496 14.30907 7.71657 0.022970 0.011409 0.043995
18.49458 13.92554 8.28535 0.009908 0.004995 -0.032550
16.56151 15.41947 5.59190 0.050372 0.012749 -0.006277
19.89631 15.91174 5.13672 0.042171 0.055635 -0.007076
15.79965 8.64442 3.29667 -0.009256 0.008761 0.009971
18.10265 9.00438 2.56768 0.011415 0.013495 0.013465
16.88993 4.98041 5.63999 -0.002450 0.016349 -0.020166
15.18627 6.75361 5.37084 0.001800 -0.001803 -0.015550
19.51786 6.73498 6.21370 -0.004009 0.007344 -0.007726
19.35394 5.18749 4.32807 -0.016202 0.019449 -0.005700
20.87372 8.35003 4.43651 0.037563 0.052527 0.027890
20.55875 7.59468 2.97126 0.002509 0.006116 0.012712
14.90636 5.59053 2.80477 0.015611 -0.017803 0.023721
16.10006 4.41984 2.91033 -0.013270 0.016057 0.016435
-----------------------------------------------------------------------------------
total drift: -0.025595 -0.024706 0.002201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5470861476 eV
energy without entropy= -383.5726376858 energy(sigma->0) = -383.55560333
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.498 0.013 2.182
2 0.672 1.504 0.017 2.194
3 0.673 1.509 0.017 2.199
4 0.671 1.495 0.013 2.180
5 0.672 1.507 0.017 2.196
6 0.671 1.506 0.017 2.194
7 0.667 0.958 0.332 1.957
8 0.673 0.960 0.315 1.949
9 0.674 0.968 0.278 1.920
10 0.679 0.981 0.236 1.895
11 0.679 0.979 0.236 1.895
12 0.664 0.961 0.338 1.964
13 0.673 0.959 0.317 1.949
14 0.671 0.963 0.275 1.909
15 0.678 0.982 0.236 1.896
16 0.679 0.979 0.239 1.897
17 1.245 2.946 0.011 4.201
18 1.233 2.981 0.004 4.218
19 1.244 2.943 0.010 4.197
20 1.248 2.940 0.011 4.198
21 1.245 2.952 0.010 4.206
22 1.230 2.988 0.004 4.222
23 1.238 2.966 0.009 4.212
24 1.245 2.945 0.011 4.201
25 0.975 2.189 0.006 3.170
26 0.961 2.239 0.014 3.215
27 0.964 2.231 0.014 3.209
28 0.974 2.195 0.006 3.175
29 0.959 2.245 0.014 3.217
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 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.153
45 0.152 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 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.144 0.006 0.000 0.150
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 0.163
59 0.161 0.002 0.000 0.164
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 0.153
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 0.166
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.81 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 297.397
User time (sec): 292.759
System time (sec): 4.638
Elapsed time (sec): 297.535
Maximum memory used (kb): 2830292.
Average memory used (kb): N/A
Minor page faults: 237127
Major page faults: 0
Voluntary context switches: 3325