./iterations/neb0_image04_iter43_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 03:53:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.86 7 1.87
2 0.359 0.449 0.558- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.456 0.491 0.394- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.627 0.631 0.350- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.595 0.537 0.502- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.640 0.737 0.504- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.341 0.535 0.523- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.425 0.571 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.235 0.538 0.558- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.216 0.392 0.517- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.622 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.578 0.444 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.645 0.341 0.316- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.354 0.591 0.599- 33 0.98 7 1.66
18 0.286 0.533 0.516- 9 1.63 7 1.65
19 0.438 0.606 0.508- 40 0.97 8 1.69
20 0.438 0.623 0.326- 41 0.98 8 1.66
21 0.535 0.608 0.382- 54 0.99 12 1.67
22 0.584 0.505 0.320- 12 1.64 14 1.64
23 0.567 0.735 0.375- 61 0.97 13 1.68
24 0.649 0.770 0.317- 62 0.97 13 1.66
25 0.216 0.459 0.592- 9 1.75 10 1.76 11 1.76
26 0.210 0.413 0.406- 48 1.02 49 1.02 11 1.72
27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73
28 0.591 0.366 0.291- 14 1.73 16 1.75 15 1.77
29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72
30 0.523 0.267 0.227- 72 1.02 71 1.02 15 1.72
31 0.354 0.525 0.360- 1 1.10
32 0.348 0.610 0.396- 1 1.10
33 0.384 0.610 0.590- 17 0.98
34 0.351 0.411 0.509- 2 1.10
35 0.344 0.436 0.622- 2 1.10
36 0.396 0.448 0.568- 2 1.10
37 0.492 0.500 0.391- 3 1.10
38 0.446 0.466 0.331- 3 1.10
39 0.449 0.455 0.449- 3 1.10
40 0.469 0.620 0.513- 19 0.97
41 0.470 0.623 0.313- 20 0.98
42 0.234 0.582 0.638- 9 1.49
43 0.206 0.566 0.486- 9 1.49
44 0.187 0.378 0.714- 10 1.49
45 0.225 0.480 0.765- 10 1.49
46 0.259 0.355 0.523- 11 1.49
47 0.178 0.347 0.544- 11 1.49
48 0.237 0.428 0.370- 26 1.02
49 0.182 0.436 0.384- 26 1.02
50 0.142 0.540 0.734- 27 1.02
51 0.115 0.476 0.686- 27 1.02
52 0.661 0.613 0.368- 4 1.10
53 0.626 0.632 0.276- 4 1.11
54 0.539 0.657 0.378- 21 0.99
55 0.627 0.510 0.506- 5 1.10
56 0.569 0.502 0.523- 5 1.10
57 0.596 0.578 0.552- 5 1.10
58 0.634 0.790 0.522- 6 1.10
59 0.675 0.726 0.513- 6 1.10
60 0.620 0.706 0.551- 6 1.10
61 0.556 0.780 0.372- 23 0.97
62 0.667 0.805 0.342- 24 0.97
63 0.531 0.442 0.219- 14 1.49
64 0.607 0.460 0.170- 14 1.49
65 0.567 0.259 0.375- 15 1.49
66 0.510 0.348 0.357- 15 1.49
67 0.655 0.347 0.413- 16 1.49
68 0.649 0.269 0.288- 16 1.49
69 0.700 0.428 0.295- 29 1.02
70 0.689 0.390 0.197- 29 1.02
71 0.501 0.290 0.186- 30 1.02
72 0.541 0.231 0.193- 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)
0.363637180 0.561137100 0.412986040
0.359451610 0.449402350 0.558203470
0.455890130 0.490705900 0.393969600
0.627498000 0.631484230 0.350077790
0.594847090 0.537071540 0.502471500
0.639516160 0.736954190 0.503870720
0.340525110 0.534575490 0.523489480
0.425239020 0.571444560 0.408857830
0.235227050 0.537571980 0.557624770
0.193174750 0.451104680 0.699389190
0.216065240 0.391691170 0.516807170
0.584295090 0.569341880 0.387641100
0.621619330 0.719972220 0.386574040
0.578100060 0.444156450 0.247708770
0.547053590 0.309587270 0.313894650
0.645225960 0.340800350 0.315822080
0.353718560 0.591416430 0.599399120
0.285514810 0.532811780 0.516333640
0.438349280 0.606393400 0.507786900
0.437967750 0.623026980 0.325741810
0.534907850 0.607704710 0.382378860
0.584207620 0.504989470 0.320277190
0.566719610 0.734858200 0.375383610
0.648956710 0.769590850 0.316543340
0.215541080 0.459480010 0.591839310
0.209985850 0.412733330 0.406285630
0.142703850 0.490101100 0.719681660
0.590755960 0.366202540 0.290772660
0.686264980 0.387033610 0.264584690
0.523243070 0.266535620 0.226998900
0.353843830 0.525419730 0.360465350
0.348291290 0.609649860 0.395810050
0.383636830 0.609667010 0.589861150
0.350771470 0.410832170 0.508834880
0.343701370 0.435571830 0.621869150
0.395778870 0.448135970 0.568260330
0.491920610 0.500160470 0.391126800
0.446330560 0.466396250 0.330949090
0.449498620 0.455308130 0.448563040
0.469350080 0.619913030 0.513481870
0.469809790 0.622515770 0.312536060
0.233617810 0.581818810 0.637839900
0.206346350 0.565673230 0.485984220
0.186525690 0.378062550 0.713607050
0.224715240 0.480358980 0.765336310
0.259327460 0.355146320 0.522685420
0.178427620 0.347245300 0.543523270
0.237022420 0.427610930 0.370490590
0.182046340 0.436446330 0.384311240
0.141945970 0.539743580 0.734491770
0.114673280 0.476335000 0.686104720
0.660971630 0.613300650 0.368422340
0.626364610 0.632187670 0.276444910
0.538637630 0.656723450 0.378148480
0.626866780 0.510314100 0.505708540
0.568591180 0.501713350 0.522511600
0.595684230 0.577592720 0.552066140
0.634192420 0.789715950 0.522051290
0.675084880 0.725508550 0.513368050
0.620454760 0.706350350 0.551471590
0.555878960 0.780493090 0.372144960
0.666999370 0.805157210 0.341628540
0.530503390 0.442031660 0.218740190
0.607330140 0.460162300 0.170183530
0.567021970 0.258907650 0.375267930
0.510225860 0.347573400 0.357276110
0.654579430 0.346819290 0.413323010
0.649162100 0.269366110 0.287648010
0.699746470 0.427650190 0.294917500
0.689284620 0.389835320 0.197218760
0.500922660 0.289563910 0.186299640
0.540635390 0.231078680 0.193182730
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)
0.36363718 0.56113710 0.41298604
0.35945161 0.44940235 0.55820347
0.45589013 0.49070590 0.39396960
0.62749800 0.63148423 0.35007779
0.59484709 0.53707154 0.50247150
0.63951616 0.73695419 0.50387072
0.34052511 0.53457549 0.52348948
0.42523902 0.57144456 0.40885783
0.23522705 0.53757198 0.55762477
0.19317475 0.45110468 0.69938919
0.21606524 0.39169117 0.51680717
0.58429509 0.56934188 0.38764110
0.62161933 0.71997222 0.38657404
0.57810006 0.44415645 0.24770877
0.54705359 0.30958727 0.31389465
0.64522596 0.34080035 0.31582208
0.35371856 0.59141643 0.59939912
0.28551481 0.53281178 0.51633364
0.43834928 0.60639340 0.50778690
0.43796775 0.62302698 0.32574181
0.53490785 0.60770471 0.38237886
0.58420762 0.50498947 0.32027719
0.56671961 0.73485820 0.37538361
0.64895671 0.76959085 0.31654334
0.21554108 0.45948001 0.59183931
0.20998585 0.41273333 0.40628563
0.14270385 0.49010110 0.71968166
0.59075596 0.36620254 0.29077266
0.68626498 0.38703361 0.26458469
0.52324307 0.26653562 0.22699890
0.35384383 0.52541973 0.36046535
0.34829129 0.60964986 0.39581005
0.38363683 0.60966701 0.58986115
0.35077147 0.41083217 0.50883488
0.34370137 0.43557183 0.62186915
0.39577887 0.44813597 0.56826033
0.49192061 0.50016047 0.39112680
0.44633056 0.46639625 0.33094909
0.44949862 0.45530813 0.44856304
0.46935008 0.61991303 0.51348187
0.46980979 0.62251577 0.31253606
0.23361781 0.58181881 0.63783990
0.20634635 0.56567323 0.48598422
0.18652569 0.37806255 0.71360705
0.22471524 0.48035898 0.76533631
0.25932746 0.35514632 0.52268542
0.17842762 0.34724530 0.54352327
0.23702242 0.42761093 0.37049059
0.18204634 0.43644633 0.38431124
0.14194597 0.53974358 0.73449177
0.11467328 0.47633500 0.68610472
0.66097163 0.61330065 0.36842234
0.62636461 0.63218767 0.27644491
0.53863763 0.65672345 0.37814848
0.62686678 0.51031410 0.50570854
0.56859118 0.50171335 0.52251160
0.59568423 0.57759272 0.55206614
0.63419242 0.78971595 0.52205129
0.67508488 0.72550855 0.51336805
0.62045476 0.70635035 0.55147159
0.55587896 0.78049309 0.37214496
0.66699937 0.80515721 0.34162854
0.53050339 0.44203166 0.21874019
0.60733014 0.46016230 0.17018353
0.56702197 0.25890765 0.37526793
0.51022586 0.34757340 0.35727611
0.65457943 0.34681929 0.41332301
0.64916210 0.26936611 0.28764801
0.69974647 0.42765019 0.29491750
0.68928462 0.38983532 0.19721876
0.50092266 0.28956391 0.18629964
0.54063539 0.23107868 0.19318273
position of ions in cartesian coordinates (Angst):
10.90911540 11.22274200 6.19479060
10.78354830 8.98804700 8.37305205
13.67670390 9.81411800 5.90954400
18.82494000 12.62968460 5.25116685
17.84541270 10.74143080 7.53707250
19.18548480 14.73908380 7.55806080
10.21575330 10.69150980 7.85234220
12.75717060 11.42889120 6.13286745
7.05681150 10.75143960 8.36437155
5.79524250 9.02209360 10.49083785
6.48195720 7.83382340 7.75210755
17.52885270 11.38683760 5.81461650
18.64857990 14.39944440 5.79861060
17.34300180 8.88312900 3.71563155
16.41160770 6.19174540 4.70841975
19.35677880 6.81600700 4.73733120
10.61155680 11.82832860 8.99098680
8.56544430 10.65623560 7.74500460
13.15047840 12.12786800 7.61680350
13.13903250 12.46053960 4.88612715
16.04723550 12.15409420 5.73568290
17.52622860 10.09978940 4.80415785
17.00158830 14.69716400 5.63075415
19.46870130 15.39181700 4.74815010
6.46623240 9.18960020 8.87758965
6.29957550 8.25466660 6.09428445
4.28111550 9.80202200 10.79522490
17.72267880 7.32405080 4.36158990
20.58794940 7.74067220 3.96877035
15.69729210 5.33071240 3.40498350
10.61531490 10.50839460 5.40698025
10.44873870 12.19299720 5.93715075
11.50910490 12.19334020 8.84791725
10.52314410 8.21664340 7.63252320
10.31104110 8.71143660 9.32803725
11.87336610 8.96271940 8.52390495
14.75761830 10.00320940 5.86690200
13.38991680 9.32792500 4.96423635
13.48495860 9.10616260 6.72844560
14.08050240 12.39826060 7.70222805
14.09429370 12.45031540 4.68804090
7.00853430 11.63637620 9.56759850
6.19039050 11.31346460 7.28976330
5.59577070 7.56125100 10.70410575
6.74145720 9.60717960 11.48004465
7.77982380 7.10292640 7.84028130
5.35282860 6.94490600 8.15284905
7.11067260 8.55221860 5.55735885
5.46139020 8.72892660 5.76466860
4.25837910 10.79487160 11.01737655
3.44019840 9.52670000 10.29157080
19.82914890 12.26601300 5.52633510
18.79093830 12.64375340 4.14667365
16.15912890 13.13446900 5.67222720
18.80600340 10.20628200 7.58562810
17.05773540 10.03426700 7.83767400
17.87052690 11.55185440 8.28099210
19.02577260 15.79431900 7.83076935
20.25254640 14.51017100 7.70052075
18.61364280 14.12700700 8.27207385
16.67636880 15.60986180 5.58217440
20.00998110 16.10314420 5.12442810
15.91510170 8.84063320 3.28110285
18.21990420 9.20324600 2.55275295
17.01065910 5.17815300 5.62901895
15.30677580 6.95146800 5.35914165
19.63738290 6.93638580 6.19984515
19.47486300 5.38732220 4.31472015
20.99239410 8.55300380 4.42376250
20.67853860 7.79670640 2.95828140
15.02767980 5.79127820 2.79449460
16.21906170 4.62157360 2.89774095
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2382
Maximum index for augmentation-charges 4253 (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 : 322
total energy-change (2. order) : 0.1511300E+04 (-0.4353398E+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 = 15959.89138841
-Hartree energ DENC = -21477.13919632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04756665
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04658708
eigenvalues EBANDS = -1041.39675526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.29954274 eV
energy without entropy = 1511.25295566 energy(sigma->0) = 1511.28401372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256804E+04 (-0.1180010E+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 = 15959.89138841
-Hartree energ DENC = -21477.13919632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04756665
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05070507
eigenvalues EBANDS = -2298.20491268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.49550332 eV
energy without entropy = 254.44479825 energy(sigma->0) = 254.47860163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6086870E+03 (-0.6050230E+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 = 15959.89138841
-Hartree energ DENC = -21477.13919632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04756665
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02602759
eigenvalues EBANDS = -2906.86722758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.19148907 eV
energy without entropy = -354.21751666 energy(sigma->0) = -354.20016493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7891090E+02 (-0.7856816E+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 = 15959.89138841
-Hartree energ DENC = -21477.13919632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04756665
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03380925
eigenvalues EBANDS = -2985.78591292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10239275 eV
energy without entropy = -433.13620200 energy(sigma->0) = -433.11366250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1861120E+01 (-0.1857779E+01)
number of electron 184.0000000 magnetization
augmentation part 8.2850813 magnetization
Broyden mixing:
rms(total) = 0.42592E+01 rms(broyden)= 0.42567E+01
rms(prec ) = 0.44186E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -21477.13919632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.04756665
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03415267
eigenvalues EBANDS = -2987.64737672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96351313 eV
energy without entropy = -434.99766580 energy(sigma->0) = -434.97489735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4579305E+02 (-0.1484042E+02)
number of electron 184.0000004 magnetization
augmentation part 6.4064728 magnetization
Broyden mixing:
rms(total) = 0.20811E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -21902.31908117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.31483210
PAW double counting = 10129.11573917 -9983.61895389
entropy T*S EENTRO = 0.04396756
eigenvalues EBANDS = -2536.84006543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.17046766 eV
energy without entropy = -389.21443522 energy(sigma->0) = -389.18512352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3447806E+01 (-0.1273392E+01)
number of electron 184.0000004 magnetization
augmentation part 6.1076004 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22043.17601578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.53845641
PAW double counting = 15059.72199745 -14914.96544361
entropy T*S EENTRO = 0.05367337
eigenvalues EBANDS = -2400.02842318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.72266134 eV
energy without entropy = -385.77633471 energy(sigma->0) = -385.74055246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1397901E+01 (-0.3478192E+00)
number of electron 184.0000004 magnetization
augmentation part 6.2077252 magnetization
Broyden mixing:
rms(total) = 0.43341E+00 rms(broyden)= 0.43334E+00
rms(prec ) = 0.45220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
2.2433 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22112.96704013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44060648
PAW double counting = 17251.09056326 -17106.54681825
entropy T*S EENTRO = 0.01970420
eigenvalues EBANDS = -2332.49486956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.32475999 eV
energy without entropy = -384.34446420 energy(sigma->0) = -384.33132806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5776414E+00 (-0.7067302E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1782488 magnetization
Broyden mixing:
rms(total) = 0.98933E-01 rms(broyden)= 0.98850E-01
rms(prec ) = 0.11885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
2.2904 1.0030 1.0030 1.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22193.60830241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56662472
PAW double counting = 18913.66106768 -18769.42745243
entropy T*S EENTRO = 0.02712268
eigenvalues EBANDS = -2255.09927279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.74711855 eV
energy without entropy = -383.77424123 energy(sigma->0) = -383.75615944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5696505E-01 (-0.1828211E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1656983 magnetization
Broyden mixing:
rms(total) = 0.87141E-01 rms(broyden)= 0.86978E-01
rms(prec ) = 0.10296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
2.2841 1.2473 0.9482 0.9482 0.6482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22216.08722453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21240857
PAW double counting = 19024.47828576 -18880.21068108
entropy T*S EENTRO = 0.02673749
eigenvalues EBANDS = -2233.24277370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69015350 eV
energy without entropy = -383.71689098 energy(sigma->0) = -383.69906599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1653875E-01 (-0.1237255E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1638947 magnetization
Broyden mixing:
rms(total) = 0.60688E-01 rms(broyden)= 0.60534E-01
rms(prec ) = 0.76746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.1188 1.8068 1.1160 1.1160 0.8805 0.4521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22223.48726145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34485721
PAW double counting = 19023.98811457 -18879.68997382
entropy T*S EENTRO = 0.02640809
eigenvalues EBANDS = -2225.98885336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67361474 eV
energy without entropy = -383.70002284 energy(sigma->0) = -383.68241744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2705804E-01 (-0.1986357E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1662522 magnetization
Broyden mixing:
rms(total) = 0.36598E-01 rms(broyden)= 0.36584E-01
rms(prec ) = 0.51270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
2.5598 2.5598 1.0755 1.0755 0.8442 0.8442 0.5279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22242.31516341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64875755
PAW double counting = 18998.48586279 -18854.11367226
entropy T*S EENTRO = 0.02623703
eigenvalues EBANDS = -2207.51167241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64655671 eV
energy without entropy = -383.67279374 energy(sigma->0) = -383.65530238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1618517E-01 (-0.2817812E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1626390 magnetization
Broyden mixing:
rms(total) = 0.21817E-01 rms(broyden)= 0.21735E-01
rms(prec ) = 0.31845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
2.6662 2.6662 1.1205 1.1205 1.0420 1.0420 0.7147 0.5598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22264.64284496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04256547
PAW double counting = 18986.36956144 -18841.95028830
entropy T*S EENTRO = 0.02510579
eigenvalues EBANDS = -2185.60756498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63037154 eV
energy without entropy = -383.65547733 energy(sigma->0) = -383.63874014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8079473E-02 (-0.2177172E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1567854 magnetization
Broyden mixing:
rms(total) = 0.17621E-01 rms(broyden)= 0.17587E-01
rms(prec ) = 0.23914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
3.2702 2.5086 1.2123 1.2123 1.0120 1.0120 0.9422 0.7077 0.5712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22277.77340821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20986424
PAW double counting = 18967.93795861 -18823.51732550
entropy T*S EENTRO = 0.02636156
eigenvalues EBANDS = -2172.65499572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63845101 eV
energy without entropy = -383.66481258 energy(sigma->0) = -383.64723820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5994360E-02 (-0.5082031E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1582687 magnetization
Broyden mixing:
rms(total) = 0.11874E-01 rms(broyden)= 0.11862E-01
rms(prec ) = 0.16642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
3.5344 2.4164 1.9023 1.0275 1.0275 1.1453 1.1453 0.9468 0.6093 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22285.24285152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26880879
PAW double counting = 18951.39561429 -18806.95883022
entropy T*S EENTRO = 0.02566774
eigenvalues EBANDS = -2165.26594845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64444537 eV
energy without entropy = -383.67011311 energy(sigma->0) = -383.65300128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1236077E-01 (-0.2922829E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1578914 magnetization
Broyden mixing:
rms(total) = 0.63528E-02 rms(broyden)= 0.63475E-02
rms(prec ) = 0.97256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
4.8726 2.4679 2.4679 1.0244 1.0244 1.0825 1.0825 1.0595 0.9062 0.6639
0.5844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22292.91871051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33001871
PAW double counting = 18948.70031947 -18804.26420590
entropy T*S EENTRO = 0.02550065
eigenvalues EBANDS = -2157.66282257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65680614 eV
energy without entropy = -383.68230679 energy(sigma->0) = -383.66530636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9426534E-02 (-0.1976728E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1583075 magnetization
Broyden mixing:
rms(total) = 0.48253E-02 rms(broyden)= 0.48225E-02
rms(prec ) = 0.63982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
5.7739 2.7074 2.4087 1.1010 1.1010 1.2327 1.0690 1.0690 1.0345 1.0345
0.6513 0.5879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22298.62474756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34747195
PAW double counting = 18938.76781670 -18794.32537885
entropy T*S EENTRO = 0.02547831
eigenvalues EBANDS = -2151.98996722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66623267 eV
energy without entropy = -383.69171099 energy(sigma->0) = -383.67472544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8467171E-02 (-0.1261759E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1581927 magnetization
Broyden mixing:
rms(total) = 0.36375E-02 rms(broyden)= 0.36335E-02
rms(prec ) = 0.45429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6358
6.0809 2.8402 2.4053 1.3210 1.2240 1.2240 1.0499 1.0499 0.9776 0.9776
0.8751 0.5883 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22300.69436106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34249175
PAW double counting = 18940.66691090 -18796.22276421
entropy T*S EENTRO = 0.02554849
eigenvalues EBANDS = -2149.92561971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67469984 eV
energy without entropy = -383.70024833 energy(sigma->0) = -383.68321600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4838003E-02 (-0.2776561E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1577700 magnetization
Broyden mixing:
rms(total) = 0.21459E-02 rms(broyden)= 0.21444E-02
rms(prec ) = 0.29172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
6.7393 3.1041 2.2902 2.1082 1.1008 1.1008 1.2258 1.2258 1.0024 1.0024
0.5887 0.6492 0.8981 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22301.21351496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33606820
PAW double counting = 18945.29013265 -18800.84622427
entropy T*S EENTRO = 0.02547835
eigenvalues EBANDS = -2149.40457182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67953784 eV
energy without entropy = -383.70501619 energy(sigma->0) = -383.68803063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4691137E-02 (-0.3069442E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1579049 magnetization
Broyden mixing:
rms(total) = 0.12880E-02 rms(broyden)= 0.12872E-02
rms(prec ) = 0.17685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7984
7.5429 3.8577 2.4370 2.4370 1.0612 1.0612 1.2149 1.1308 1.1308 1.0433
1.0433 0.8895 0.8895 0.5888 0.6485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22301.76478311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32711534
PAW double counting = 18948.78641340 -18804.34099230
entropy T*S EENTRO = 0.02546690
eigenvalues EBANDS = -2148.85054321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68422898 eV
energy without entropy = -383.70969588 energy(sigma->0) = -383.69271795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2729782E-02 (-0.1654188E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1578327 magnetization
Broyden mixing:
rms(total) = 0.82970E-03 rms(broyden)= 0.82948E-03
rms(prec ) = 0.10800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8056
7.7062 4.0720 2.4899 2.4899 1.0819 1.0819 1.3190 1.2175 1.2175 1.0221
1.0221 0.5888 0.6488 1.0265 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22301.99162618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32207195
PAW double counting = 18950.85204851 -18806.40645797
entropy T*S EENTRO = 0.02545264
eigenvalues EBANDS = -2148.62154172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68695876 eV
energy without entropy = -383.71241141 energy(sigma->0) = -383.69544298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9755946E-03 (-0.5543681E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1577090 magnetization
Broyden mixing:
rms(total) = 0.71064E-03 rms(broyden)= 0.71013E-03
rms(prec ) = 0.85859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
7.9320 4.5219 2.5692 2.5692 1.7090 1.0505 1.0505 1.0781 1.0781 1.2496
1.2496 1.0057 1.0057 0.5887 0.6490 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22302.02531837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32111780
PAW double counting = 18949.16799856 -18804.72253056
entropy T*S EENTRO = 0.02544497
eigenvalues EBANDS = -2148.58774077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68793436 eV
energy without entropy = -383.71337933 energy(sigma->0) = -383.69641602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5904185E-03 (-0.1945427E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1577300 magnetization
Broyden mixing:
rms(total) = 0.32128E-03 rms(broyden)= 0.32117E-03
rms(prec ) = 0.43683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8871
8.3741 5.0193 2.9124 2.4976 2.2220 1.0719 1.0719 1.1356 1.1356 1.1922
1.1922 1.0064 1.0064 0.5887 0.6489 1.0537 0.9193 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22302.01974638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31989606
PAW double counting = 18948.49269899 -18804.04734824
entropy T*S EENTRO = 0.02544279
eigenvalues EBANDS = -2148.59256200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68852478 eV
energy without entropy = -383.71396757 energy(sigma->0) = -383.69700571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2856477E-03 (-0.1818140E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1577874 magnetization
Broyden mixing:
rms(total) = 0.38839E-03 rms(broyden)= 0.38805E-03
rms(prec ) = 0.43682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8536
8.4462 5.2905 2.9643 2.5029 2.1801 1.0407 1.0407 1.2612 1.2205 1.2205
1.0597 1.0597 1.0281 1.0281 0.5887 0.6490 0.9099 0.8638 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22302.04687053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32017017
PAW double counting = 18948.14441606 -18803.69908181
entropy T*S EENTRO = 0.02543382
eigenvalues EBANDS = -2148.56597214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68881042 eV
energy without entropy = -383.71424424 energy(sigma->0) = -383.69728836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8327368E-04 (-0.2632052E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1577802 magnetization
Broyden mixing:
rms(total) = 0.24917E-03 rms(broyden)= 0.24912E-03
rms(prec ) = 0.29098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
8.5100 5.5351 3.1668 2.3434 2.3434 1.5405 1.5405 1.0672 1.0672 1.1439
1.1439 0.5887 0.6490 1.0109 1.0109 1.0356 1.0356 1.0679 0.9127 0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22302.03939329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32006217
PAW double counting = 18948.26410018 -18803.81883173
entropy T*S EENTRO = 0.02543206
eigenvalues EBANDS = -2148.57335709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68889370 eV
energy without entropy = -383.71432576 energy(sigma->0) = -383.69737105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9370073E-04 (-0.5753418E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1577174 magnetization
Broyden mixing:
rms(total) = 0.25245E-03 rms(broyden)= 0.25220E-03
rms(prec ) = 0.27321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8632
8.5036 5.7827 3.2119 2.5258 2.2750 1.8207 1.0563 1.0563 1.1214 1.1214
1.3565 1.0858 1.0858 1.0417 1.0417 0.5887 0.6490 1.0814 0.8904 0.8904
0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22302.04618489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32044458
PAW double counting = 18948.41142272 -18803.96623294
entropy T*S EENTRO = 0.02543295
eigenvalues EBANDS = -2148.56696382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68898740 eV
energy without entropy = -383.71442035 energy(sigma->0) = -383.69746505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2748231E-04 (-0.1293172E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1577243 magnetization
Broyden mixing:
rms(total) = 0.18030E-03 rms(broyden)= 0.18028E-03
rms(prec ) = 0.19647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9105
8.6247 6.2112 3.7823 2.5411 2.5411 2.0747 1.2699 1.2699 1.0989 1.0989
1.3039 1.1262 1.1262 1.0417 1.0417 0.5887 0.6489 0.9226 0.9226 0.9412
0.9412 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22302.04202314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32021148
PAW double counting = 18948.34825108 -18803.90299922
entropy T*S EENTRO = 0.02543165
eigenvalues EBANDS = -2148.57098073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68901488 eV
energy without entropy = -383.71444653 energy(sigma->0) = -383.69749210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 211
total energy-change (2. order) :-0.3222459E-04 (-0.2577317E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1577741 magnetization
Broyden mixing:
rms(total) = 0.14122E-03 rms(broyden)= 0.14101E-03
rms(prec ) = 0.15002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8717
8.7395 6.3290 3.9140 2.5458 2.5458 2.0864 1.0747 1.0747 1.0791 1.0791
0.5887 0.6490 1.0152 1.0152 1.0973 1.0973 1.0229 1.0229 1.1375 1.1375
0.9129 0.9428 0.9428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22302.04113901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32011585
PAW double counting = 18948.34274693 -18803.89740024
entropy T*S EENTRO = 0.02542897
eigenvalues EBANDS = -2148.57189361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68904711 eV
energy without entropy = -383.71447608 energy(sigma->0) = -383.69752343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3817408E-05 (-0.4926451E-07)
number of electron 184.0000004 magnetization
augmentation part 6.1577741 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15959.89138841
-Hartree energ DENC = -22302.04352750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32021642
PAW double counting = 18948.36994391 -18803.92463845
entropy T*S EENTRO = 0.02542958
eigenvalues EBANDS = -2148.56956888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68905092 eV
energy without entropy = -383.71448050 energy(sigma->0) = -383.69752745
--------------------------------------------------------------------------------------------------------
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 -57.1962 2 -57.2339 3 -57.3527 4 -58.0402 5 -57.9471
6 -58.3570 7 -92.8562 8 -92.9249 9 -93.0000 10 -92.7870
11 -92.7563 12 -93.6600 13 -93.9494 14 -93.5193 15 -93.1961
16 -93.2665 17 -79.1782 18 -79.6117 19 -79.8903 20 -79.4994
21 -80.0904 22 -80.2394 23 -80.9312 24 -80.6247 25 -71.8954
26 -72.1175 27 -72.2717 28 -72.3383 29 -72.7694 30 -72.6303
31 -41.3131 32 -41.2264 33 -43.2690 34 -41.0488 35 -41.0092
36 -41.0788 37 -41.1850 38 -41.1766 39 -41.1815 40 -44.1992
41 -43.7243 42 -39.7877 43 -39.6974 44 -39.8359 45 -39.8170
46 -39.7379 47 -39.7794 48 -42.8438 49 -42.8560 50 -42.9725
51 -42.9848 52 -42.1381 53 -42.0686 54 -43.9371 55 -41.7459
56 -41.6968 57 -41.7832 58 -42.1688 59 -42.1405 60 -42.1209
61 -45.2246 62 -45.0338 63 -40.2579 64 -40.2218 65 -40.2383
66 -40.1975 67 -40.1971 68 -40.1979 69 -43.5043 70 -43.4659
71 -43.3257 72 -43.3480
E-fermi : -5.1259 XC(G=0): -1.0309 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4527 2.00000
2 -24.9034 2.00000
3 -24.6243 2.00000
4 -24.3891 2.00000
5 -24.1188 2.00000
6 -23.9145 2.00000
7 -23.7790 2.00000
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14 -19.4668 2.00000
15 -17.6525 2.00000
16 -17.1750 2.00000
17 -16.7923 2.00000
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19 -16.3025 2.00000
20 -15.9794 2.00000
21 -14.2439 2.00000
22 -13.8459 2.00000
23 -13.4143 2.00000
24 -13.1529 2.00000
25 -13.0165 2.00000
26 -12.7299 2.00000
27 -12.7103 2.00000
28 -12.6613 2.00000
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83 -6.5066 2.00000
84 -6.4642 2.00000
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86 -6.2695 2.00000
87 -6.0226 2.00000
88 -5.8980 2.00000
89 -5.7378 2.00013
90 -5.7061 2.00032
91 -5.3428 2.06367
92 -5.2707 1.93588
93 -1.1145 -0.00000
94 -0.6870 -0.00000
95 -0.4520 -0.00000
96 -0.4345 -0.00000
97 -0.2908 -0.00000
98 -0.2256 -0.00000
99 -0.0921 -0.00000
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101 0.0757 -0.00000
102 0.0960 -0.00000
103 0.1359 -0.00000
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106 0.3516 0.00000
107 0.3858 0.00000
108 0.4612 0.00000
109 0.5085 0.00000
110 0.5231 0.00000
111 0.5516 0.00000
112 0.6176 0.00000
113 0.6293 0.00000
114 0.6876 0.00000
115 0.7028 0.00000
116 0.7295 0.00000
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118 0.8083 0.00000
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120 0.8746 0.00000
121 0.8946 0.00000
122 0.9197 0.00000
123 0.9552 0.00000
124 0.9604 0.00000
125 0.9858 0.00000
126 1.0138 0.00000
127 1.0436 0.00000
128 1.0622 0.00000
129 1.0981 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
10.156 13.505 0.001 -0.003 -0.001 -0.002 0.009 0.004
13.505 17.957 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.296 -0.002 0.001 8.406 0.004 -0.002
-0.003 -0.004 -0.002 -4.291 -0.002 0.004 8.398 0.003
-0.001 -0.002 0.001 -0.002 -4.290 -0.002 0.003 8.395
-0.002 -0.003 8.406 0.004 -0.002 -18.583 -0.008 0.004
0.009 0.012 0.004 8.398 0.003 -0.008 -18.567 -0.007
0.004 0.006 -0.002 0.003 8.395 0.004 -0.007 -18.561
total augmentation occupancy for first ion, spin component: 1
7.286 -3.091 0.057 -0.171 -0.101 0.008 -0.026 -0.016
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0.057 -0.042 1.593 -0.002 0.001 0.139 0.005 -0.003
-0.171 0.138 -0.002 1.600 -0.009 0.005 0.129 0.003
-0.101 0.077 0.001 -0.009 1.601 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.026 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.016 0.009 -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 4746.92507 5457.66116 5755.29278 1832.75217 955.75399 -2180.12367
Hartree 6503.19574 7525.31929 8273.52493 1568.60482 783.45068 -1998.27017
E(xc) -723.09786 -723.85627 -725.08123 0.70286 0.41522 -0.19969
Local -13184.01161-14960.38177-16065.16843 -3375.87087 -1711.82936 4182.72792
n-local -65.32428 -62.84736 -66.43789 0.49641 0.44555 0.60726
augment 8.17570 9.80094 13.52198 -1.32213 -1.08739 -0.14172
Kinetic 2690.92479 2730.16268 2790.05860 -24.64056 -27.11395 -4.65029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4496986 -11.3785721 -11.5265139 0.7226993 0.0347408 -0.0503446
in kB -1.8602522 -2.0256100 -2.0519466 0.1286547 0.0061846 -0.0089623
external PRESSURE = -1.9792696 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)
-----------------------------------------------------------------------------------
10.90912 11.22274 6.19479 0.021769 0.008842 -0.030088
10.78355 8.98805 8.37305 0.011437 -0.023440 0.013143
13.67670 9.81412 5.90954 -0.009476 -0.041656 0.007558
18.82494 12.62968 5.25117 0.014216 -0.003097 -0.004290
17.84541 10.74143 7.53707 -0.002233 -0.003177 0.007118
19.18548 14.73908 7.55806 0.011309 0.002809 -0.003975
10.21575 10.69151 7.85234 -0.125196 0.009117 0.011160
12.75717 11.42889 6.13287 -0.043831 -0.005306 0.006365
7.05681 10.75144 8.36437 -0.107039 -0.101769 0.047641
5.79524 9.02209 10.49084 -0.037735 0.067056 -0.072531
6.48196 7.83382 7.75211 -0.024413 0.089640 0.000273
17.52885 11.38684 5.81462 0.003286 0.062681 0.011427
18.64858 14.39944 5.79861 0.004210 0.016695 0.013574
17.34300 8.88313 3.71563 -0.023605 0.101480 -0.023801
16.41161 6.19175 4.70842 0.066144 0.099270 0.149243
19.35678 6.81601 4.73733 0.096340 -0.019415 0.024076
10.61156 11.82833 8.99099 -0.005183 -0.005319 0.000077
8.56544 10.65624 7.74500 0.161089 0.012611 -0.027261
13.15048 12.12787 7.61680 0.016253 -0.042447 -0.031956
13.13903 12.46054 4.88613 0.018375 -0.032878 -0.009162
16.04724 12.15409 5.73568 0.019473 -0.044221 0.010456
17.52623 10.09979 4.80416 -0.013313 -0.036269 -0.025306
17.00159 14.69716 5.63075 0.009534 0.013069 -0.001895
19.46870 15.39182 4.74815 0.039914 0.043370 0.008047
6.46623 9.18960 8.87759 0.006825 0.007130 0.004864
6.29958 8.25467 6.09428 -0.003012 -0.004547 -0.010648
4.28112 9.80202 10.79522 0.010293 -0.016929 0.015225
17.72268 7.32405 4.36159 -0.115516 -0.074678 0.007254
20.58795 7.74067 3.96877 -0.032922 -0.013119 0.002147
15.69729 5.33071 3.40498 -0.004121 -0.004821 -0.036822
10.61531 10.50839 5.40698 -0.017617 0.007440 0.011818
10.44874 12.19300 5.93715 -0.009339 -0.017412 0.004490
11.50910 12.19334 8.84792 0.005996 -0.005505 0.000060
10.52314 8.21664 7.63252 -0.008704 0.002905 -0.003378
10.31104 8.71144 9.32804 -0.007319 0.000612 -0.004088
11.87337 8.96272 8.52390 0.000268 0.003726 0.002859
14.75762 10.00321 5.86690 -0.007441 -0.034796 0.003552
13.38992 9.32793 4.96424 -0.019823 0.003111 0.014124
13.48496 9.10616 6.72845 -0.021823 -0.008886 0.001526
14.08050 12.39826 7.70223 0.002350 -0.022682 0.007574
14.09429 12.45032 4.68804 0.018404 -0.015395 -0.013251
7.00853 11.63638 9.56760 0.002306 0.017924 0.000905
6.19039 11.31346 7.28976 -0.002504 0.018365 -0.011317
5.59577 7.56125 10.70411 0.007252 -0.021652 0.007429
6.74146 9.60718 11.48004 0.011273 0.003786 0.014383
7.77982 7.10293 7.84028 0.010869 -0.016182 -0.005389
5.35283 6.94491 8.15285 -0.006099 -0.012317 0.004774
7.11067 8.55222 5.55736 -0.010276 0.002957 0.011952
5.46139 8.72893 5.76467 0.027101 -0.010554 0.013571
4.25838 10.79487 11.01738 0.006571 -0.007906 -0.006113
3.44020 9.52670 10.29157 0.024406 0.005155 0.008589
19.82915 12.26601 5.52634 0.016296 0.009606 -0.004962
18.79094 12.64375 4.14667 0.015026 0.005602 -0.005503
16.15913 13.13447 5.67223 -0.011985 0.035790 -0.005399
18.80600 10.20628 7.58563 0.004474 -0.001667 0.002464
17.05774 10.03427 7.83767 -0.015918 0.004365 -0.004134
17.87053 11.55185 8.28099 -0.002275 0.008804 0.003220
19.02577 15.79432 7.83077 0.005121 -0.002293 0.000594
20.25255 14.51017 7.70052 0.008758 0.004470 0.013986
18.61364 14.12701 8.27207 0.003244 0.002227 -0.010570
16.67637 15.60986 5.58217 0.017960 -0.011844 -0.001264
20.00998 16.10314 5.12443 -0.010798 -0.012031 -0.021346
15.91510 8.84063 3.28110 -0.000517 -0.010927 0.005170
18.21990 9.20325 2.55275 -0.000176 0.002235 0.010513
17.01066 5.17815 5.62902 -0.007369 0.012069 -0.026192
15.30678 6.95147 5.35914 0.017703 -0.013556 -0.024857
19.63738 6.93639 6.19985 -0.004465 0.006114 -0.001962
19.47486 5.38732 4.31472 -0.009553 0.017364 -0.001438
20.99239 8.55300 4.42376 0.014534 0.013483 0.003912
20.67854 7.79671 2.95828 0.004597 0.008259 -0.006037
15.02768 5.79128 2.79449 -0.037128 0.012095 -0.023588
16.21906 4.62157 2.89774 0.023747 -0.043538 -0.028593
-----------------------------------------------------------------------------------
total drift: -0.004047 -0.043083 0.018316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6890509232 eV
energy without entropy= -383.7144805045 energy(sigma->0) = -383.69752745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.180
2 0.672 1.504 0.017 2.194
3 0.672 1.506 0.017 2.196
4 0.671 1.494 0.013 2.178
5 0.672 1.506 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.667 0.958 0.333 1.958
8 0.674 0.961 0.315 1.950
9 0.673 0.967 0.276 1.916
10 0.679 0.981 0.236 1.895
11 0.679 0.980 0.236 1.896
12 0.664 0.957 0.335 1.956
13 0.672 0.959 0.317 1.949
14 0.671 0.965 0.277 1.913
15 0.678 0.981 0.236 1.895
16 0.679 0.980 0.239 1.898
17 1.245 2.946 0.011 4.201
18 1.233 2.980 0.004 4.218
19 1.244 2.944 0.010 4.198
20 1.247 2.940 0.011 4.198
21 1.244 2.948 0.010 4.202
22 1.230 2.989 0.004 4.223
23 1.239 2.958 0.009 4.207
24 1.245 2.945 0.010 4.200
25 0.975 2.189 0.006 3.170
26 0.961 2.240 0.014 3.215
27 0.964 2.232 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.959 2.243 0.013 3.216
30 0.964 2.238 0.014 3.216
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 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
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 0.152 0.006 0.000 0.159
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 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.145 0.006 0.000 0.151
55 0.161 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 0.160
62 0.154 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 0.165
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 55.80 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 300.999
User time (sec): 296.169
System time (sec): 4.830
Elapsed time (sec): 301.142
Maximum memory used (kb): 2875212.
Average memory used (kb): N/A
Minor page faults: 235992
Major page faults: 0
Voluntary context switches: 3328