iterations/neb0_image08_iter14_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:11:40
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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.85 7 1.88
2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.465 0.515 0.411- 39 1.09 38 1.09 37 1.09 8 1.85
4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.518 0.394 0.465- 55 1.08 56 1.09 57 1.09 12 1.84
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.571 0.419- 20 1.66 19 1.68 3 1.85 1 1.85
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.576 0.389 0.426- 21 1.65 22 1.65 5 1.84 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.347 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.470 0.527- 9 1.64 7 1.65
19 0.419 0.612 0.515- 40 0.97 8 1.68
20 0.417 0.620 0.330- 41 0.97 8 1.66
21 0.605 0.341 0.494- 54 0.98 12 1.65
22 0.597 0.466 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.211- 62 0.97 13 1.67
25 0.218 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 15 1.75 16 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72
30 0.685 0.639 0.633- 71 1.02 72 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.10
32 0.337 0.563 0.402- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.522- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.413- 3 1.09
38 0.464 0.482 0.353- 3 1.09
39 0.464 0.483 0.470- 3 1.09
40 0.444 0.641 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.503 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.205 0.417 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.501 0.424 0.416- 5 1.08
56 0.515 0.420 0.529- 5 1.09
57 0.499 0.347 0.465- 5 1.09
58 0.493 0.204 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.50
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.49
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.597 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.02
72 0.702 0.678 0.605- 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)
0.362204620 0.525655920 0.423571480
0.374992400 0.416598450 0.569976010
0.464990900 0.514778180 0.411372740
0.579618730 0.357117420 0.308251630
0.518043740 0.393911080 0.464727380
0.502726210 0.257437360 0.266791850
0.343318030 0.492529570 0.534606900
0.416149130 0.570594340 0.418568970
0.238074700 0.476139940 0.557244970
0.182426880 0.393126970 0.680574880
0.234065780 0.327391250 0.524690060
0.576183510 0.389388010 0.425621950
0.563633680 0.268063480 0.290420760
0.641036680 0.510361490 0.458913360
0.632112160 0.619267360 0.596328850
0.601729560 0.645269380 0.406950050
0.346629640 0.552775240 0.609841950
0.290427270 0.470426220 0.526646910
0.419022320 0.612444940 0.515163090
0.417247000 0.620161290 0.330075250
0.604681220 0.341056400 0.493747490
0.597204860 0.465562350 0.430265870
0.578924700 0.229384650 0.384657760
0.593327070 0.231136390 0.210500850
0.218464500 0.397417490 0.588709490
0.235286280 0.339726520 0.411069220
0.134886510 0.441418470 0.673417770
0.625636680 0.591447130 0.486280610
0.612851360 0.625948850 0.297351940
0.684930680 0.639127710 0.632880530
0.361988550 0.485216710 0.373506380
0.337320380 0.562607360 0.401536120
0.370380910 0.584968630 0.596787310
0.371657730 0.375570790 0.521519440
0.362332950 0.398510290 0.634491050
0.410709850 0.427548650 0.578296610
0.497727840 0.538400660 0.412657790
0.463778720 0.482447360 0.353117360
0.464178680 0.482758410 0.469892490
0.444473930 0.641488570 0.524640720
0.446250580 0.627502110 0.303048750
0.232337550 0.521821590 0.635227440
0.212603870 0.502737440 0.479529310
0.169559910 0.321441330 0.688705510
0.205476990 0.417489010 0.762439210
0.279980830 0.305761960 0.549630310
0.200924570 0.274042100 0.545041780
0.261704500 0.363824240 0.383201640
0.206795670 0.350496150 0.377147020
0.134726720 0.489037920 0.697125720
0.112237170 0.435494080 0.623588450
0.560162870 0.388899510 0.262342280
0.614899300 0.362280690 0.288640240
0.601977570 0.294203480 0.475993010
0.500700620 0.424453240 0.416060060
0.514873440 0.419703660 0.528587010
0.499099780 0.347182760 0.465494480
0.493394830 0.204326930 0.262169390
0.493456310 0.281563870 0.203403340
0.482312300 0.280276210 0.319594590
0.581609600 0.181017260 0.382434180
0.580122310 0.227025430 0.151777970
0.663191200 0.481755660 0.539724450
0.672868240 0.510151000 0.382336060
0.604616080 0.681331260 0.602979390
0.615781150 0.566338950 0.657978300
0.551934420 0.644409070 0.414605430
0.618699520 0.714178840 0.425065230
0.596525230 0.587599100 0.267325460
0.644396910 0.629553420 0.273139870
0.706322280 0.601810840 0.650593330
0.701913320 0.678235900 0.605491220
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)
0.36220462 0.52565592 0.42357148
0.37499240 0.41659845 0.56997601
0.46499090 0.51477818 0.41137274
0.57961873 0.35711742 0.30825163
0.51804374 0.39391108 0.46472738
0.50272621 0.25743736 0.26679185
0.34331803 0.49252957 0.53460690
0.41614913 0.57059434 0.41856897
0.23807470 0.47613994 0.55724497
0.18242688 0.39312697 0.68057488
0.23406578 0.32739125 0.52469006
0.57618351 0.38938801 0.42562195
0.56363368 0.26806348 0.29042076
0.64103668 0.51036149 0.45891336
0.63211216 0.61926736 0.59632885
0.60172956 0.64526938 0.40695005
0.34662964 0.55277524 0.60984195
0.29042727 0.47042622 0.52664691
0.41902232 0.61244494 0.51516309
0.41724700 0.62016129 0.33007525
0.60468122 0.34105640 0.49374749
0.59720486 0.46556235 0.43026587
0.57892470 0.22938465 0.38465776
0.59332707 0.23113639 0.21050085
0.21846450 0.39741749 0.58870949
0.23528628 0.33972652 0.41106922
0.13488651 0.44141847 0.67341777
0.62563668 0.59144713 0.48628061
0.61285136 0.62594885 0.29735194
0.68493068 0.63912771 0.63288053
0.36198855 0.48521671 0.37350638
0.33732038 0.56260736 0.40153612
0.37038091 0.58496863 0.59678731
0.37165773 0.37557079 0.52151944
0.36233295 0.39851029 0.63449105
0.41070985 0.42754865 0.57829661
0.49772784 0.53840066 0.41265779
0.46377872 0.48244736 0.35311736
0.46417868 0.48275841 0.46989249
0.44447393 0.64148857 0.52464072
0.44625058 0.62750211 0.30304875
0.23233755 0.52182159 0.63522744
0.21260387 0.50273744 0.47952931
0.16955991 0.32144133 0.68870551
0.20547699 0.41748901 0.76243921
0.27998083 0.30576196 0.54963031
0.20092457 0.27404210 0.54504178
0.26170450 0.36382424 0.38320164
0.20679567 0.35049615 0.37714702
0.13472672 0.48903792 0.69712572
0.11223717 0.43549408 0.62358845
0.56016287 0.38889951 0.26234228
0.61489930 0.36228069 0.28864024
0.60197757 0.29420348 0.47599301
0.50070062 0.42445324 0.41606006
0.51487344 0.41970366 0.52858701
0.49909978 0.34718276 0.46549448
0.49339483 0.20432693 0.26216939
0.49345631 0.28156387 0.20340334
0.48231230 0.28027621 0.31959459
0.58160960 0.18101726 0.38243418
0.58012231 0.22702543 0.15177797
0.66319120 0.48175566 0.53972445
0.67286824 0.51015100 0.38233606
0.60461608 0.68133126 0.60297939
0.61578115 0.56633895 0.65797830
0.55193442 0.64440907 0.41460543
0.61869952 0.71417884 0.42506523
0.59652523 0.58759910 0.26732546
0.64439691 0.62955342 0.27313987
0.70632228 0.60181084 0.65059333
0.70191332 0.67823590 0.60549122
position of ions in cartesian coordinates (Angst):
10.86613860 10.51311840 6.35357220
11.24977200 8.33196900 8.54964015
13.94972700 10.29556360 6.17059110
17.38856190 7.14234840 4.62377445
15.54131220 7.87822160 6.97091070
15.08178630 5.14874720 4.00187775
10.29954090 9.85059140 8.01910350
12.48447390 11.41188680 6.27853455
7.14224100 9.52279880 8.35867455
5.47280640 7.86253940 10.20862320
7.02197340 6.54782500 7.87035090
17.28550530 7.78776020 6.38432925
16.90901040 5.36126960 4.35631140
19.23110040 10.20722980 6.88370040
18.96336480 12.38534720 8.94493275
18.05188680 12.90538760 6.10425075
10.39888920 11.05550480 9.14762925
8.71281810 9.40852440 7.89970365
12.57066960 12.24889880 7.72744635
12.51741000 12.40322580 4.95112875
18.14043660 6.82112800 7.40621235
17.91614580 9.31124700 6.45398805
17.36774100 4.58769300 5.76986640
17.79981210 4.62272780 3.15751275
6.55393500 7.94834980 8.83064235
7.05858840 6.79453040 6.16603830
4.04659530 8.82836940 10.10126655
18.76910040 11.82894260 7.29420915
18.38554080 12.51897700 4.46027910
20.54792040 12.78255420 9.49320795
10.85965650 9.70433420 5.60259570
10.11961140 11.25214720 6.02304180
11.11142730 11.69937260 8.95180965
11.14973190 7.51141580 7.82279160
10.86998850 7.97020580 9.51736575
12.32129550 8.55097300 8.67444915
14.93183520 10.76801320 6.18986685
13.91336160 9.64894720 5.29676040
13.92536040 9.65516820 7.04838735
13.33421790 12.82977140 7.86961080
13.38751740 12.55004220 4.54573125
6.97012650 10.43643180 9.52841160
6.37811610 10.05474880 7.19293965
5.08679730 6.42882660 10.33058265
6.16430970 8.34978020 11.43658815
8.39942490 6.11523920 8.24445465
6.02773710 5.48084200 8.17562670
7.85113500 7.27648480 5.74802460
6.20387010 7.00992300 5.65720530
4.04180160 9.78075840 10.45688580
3.36711510 8.70988160 9.35382675
16.80488610 7.77799020 3.93513420
18.44697900 7.24561380 4.32960360
18.05932710 5.88406960 7.13989515
15.02101860 8.48906480 6.24090090
15.44620320 8.39407320 7.92880515
14.97299340 6.94365520 6.98241720
14.80184490 4.08653860 3.93254085
14.80368930 5.63127740 3.05105010
14.46936900 5.60552420 4.79391885
17.44828800 3.62034520 5.73651270
17.40366930 4.54050860 2.27666955
19.89573600 9.63511320 8.09586675
20.18604720 10.20302000 5.73504090
18.13848240 13.62662520 9.04469085
18.47343450 11.32677900 9.86967450
16.55803260 12.88818140 6.21908145
18.56098560 14.28357680 6.37597845
17.89575690 11.75198200 4.00988190
19.33190730 12.59106840 4.09709805
21.18966840 12.03621680 9.75889995
21.05739960 13.56471800 9.08236830
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2387
Maximum index for augmentation-charges 4254 (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) : 0.1510974E+04 (-0.4357246E+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 = 15746.48654804
-Hartree energ DENC = -21258.38011101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43182621
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00403426
eigenvalues EBANDS = -1047.41015286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.97402830 eV
energy without entropy = 1510.97806256 energy(sigma->0) = 1510.97537305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1257493E+04 (-0.1179758E+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 = 15746.48654804
-Hartree energ DENC = -21258.38011101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43182621
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01784138
eigenvalues EBANDS = -2304.92526203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.48079477 eV
energy without entropy = 253.46295339 energy(sigma->0) = 253.47484764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6111865E+03 (-0.6067430E+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 = 15746.48654804
-Hartree energ DENC = -21258.38011101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43182621
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02316356
eigenvalues EBANDS = -2916.11705539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.70567641 eV
energy without entropy = -357.72883997 energy(sigma->0) = -357.71339760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7538136E+02 (-0.7503720E+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 = 15746.48654804
-Hartree energ DENC = -21258.38011101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43182621
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037244
eigenvalues EBANDS = -2991.50562876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.08704091 eV
energy without entropy = -433.11741334 energy(sigma->0) = -433.09716505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1722308E+01 (-0.1719348E+01)
number of electron 184.0000038 magnetization
augmentation part 8.2955476 magnetization
Broyden mixing:
rms(total) = 0.42790E+01 rms(broyden)= 0.42765E+01
rms(prec ) = 0.44390E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -21258.38011101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43182621
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03048963
eigenvalues EBANDS = -2993.22805439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80934934 eV
energy without entropy = -434.83983897 energy(sigma->0) = -434.81951255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4620412E+02 (-0.1497906E+02)
number of electron 184.0000035 magnetization
augmentation part 6.4040883 magnetization
Broyden mixing:
rms(total) = 0.20899E+01 rms(broyden)= 0.20892E+01
rms(prec ) = 0.21280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
1.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -21684.98668505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.75546588
PAW double counting = 10161.95210175 -10016.48333478
entropy T*S EENTRO = 0.04115895
eigenvalues EBANDS = -2540.61219274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.60523236 eV
energy without entropy = -388.64639131 energy(sigma->0) = -388.61895201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3555270E+01 (-0.1257031E+01)
number of electron 184.0000036 magnetization
augmentation part 6.1101727 magnetization
Broyden mixing:
rms(total) = 0.10430E+01 rms(broyden)= 0.10428E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
1.2948 1.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -21826.40802328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.01049941
PAW double counting = 15125.83642616 -14981.10740618
entropy T*S EENTRO = 0.04167456
eigenvalues EBANDS = -2403.15138714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.04996284 eV
energy without entropy = -385.09163740 energy(sigma->0) = -385.06385436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1429988E+01 (-0.2356000E+00)
number of electron 184.0000036 magnetization
augmentation part 6.2062228 magnetization
Broyden mixing:
rms(total) = 0.42637E+00 rms(broyden)= 0.42630E+00
rms(prec ) = 0.44470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
2.2734 1.0787 1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -21897.75437084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.01439869
PAW double counting = 17407.98820152 -17263.47797049
entropy T*S EENTRO = 0.02749568
eigenvalues EBANDS = -2334.14598300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61997481 eV
energy without entropy = -383.64747049 energy(sigma->0) = -383.62914003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5305711E+00 (-0.9150423E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1761478 magnetization
Broyden mixing:
rms(total) = 0.11078E+00 rms(broyden)= 0.11061E+00
rms(prec ) = 0.13019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
2.3012 1.1282 0.9768 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -21978.38264210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16415686
PAW double counting = 19086.29184305 -18942.08643133
entropy T*S EENTRO = 0.02139559
eigenvalues EBANDS = -2256.82597944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08940374 eV
energy without entropy = -383.11079933 energy(sigma->0) = -383.09653561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6550785E-01 (-0.1946345E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1669436 magnetization
Broyden mixing:
rms(total) = 0.84292E-01 rms(broyden)= 0.84077E-01
rms(prec ) = 0.99823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
2.2526 1.3716 1.0311 1.0311 0.5762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -21995.94381345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66205045
PAW double counting = 19159.53466930 -19015.29546235
entropy T*S EENTRO = 0.04135898
eigenvalues EBANDS = -2239.75095247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02389589 eV
energy without entropy = -383.06525487 energy(sigma->0) = -383.03768222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2297879E-01 (-0.4273397E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1629345 magnetization
Broyden mixing:
rms(total) = 0.61249E-01 rms(broyden)= 0.61094E-01
rms(prec ) = 0.77032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
2.0594 2.0594 1.1568 1.1568 0.9437 0.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22007.97889839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89552123
PAW double counting = 19148.74632853 -19004.45927730
entropy T*S EENTRO = 0.03926629
eigenvalues EBANDS = -2227.97211110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00091710 eV
energy without entropy = -383.04018340 energy(sigma->0) = -383.01400587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1463568E-01 (-0.1702389E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1635529 magnetization
Broyden mixing:
rms(total) = 0.42630E-01 rms(broyden)= 0.42505E-01
rms(prec ) = 0.54078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
2.2576 2.2576 1.1800 1.1800 0.9997 0.7650 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22026.76199036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23867964
PAW double counting = 19133.66285110 -18989.30680867
entropy T*S EENTRO = 0.03629642
eigenvalues EBANDS = -2209.58356319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98628143 eV
energy without entropy = -383.02257785 energy(sigma->0) = -382.99838024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.6474703E-02 (-0.1207489E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1618872 magnetization
Broyden mixing:
rms(total) = 0.38147E-01 rms(broyden)= 0.38121E-01
rms(prec ) = 0.47397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
2.6511 2.6511 1.0844 1.0844 0.9763 0.9763 0.8299 0.4607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22038.25542046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45188164
PAW double counting = 19133.20353421 -18988.82654019
entropy T*S EENTRO = 0.03894937
eigenvalues EBANDS = -2198.32046492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97980673 eV
energy without entropy = -383.01875609 energy(sigma->0) = -382.99278985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.3300484E-03 (-0.3389601E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1592492 magnetization
Broyden mixing:
rms(total) = 0.40710E-01 rms(broyden)= 0.40603E-01
rms(prec ) = 0.47650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
2.7109 2.7109 1.0018 1.0018 1.1077 1.1077 0.9842 0.4583 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22051.62422532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64524523
PAW double counting = 19106.08013759 -18961.67521278
entropy T*S EENTRO = 0.04061817
eigenvalues EBANDS = -2185.17429320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97947668 eV
energy without entropy = -383.02009485 energy(sigma->0) = -382.99301607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6013863E-03 (-0.2097733E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1576429 magnetization
Broyden mixing:
rms(total) = 0.17118E-01 rms(broyden)= 0.17010E-01
rms(prec ) = 0.23560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
3.0192 2.5584 1.1441 1.1441 0.9222 0.9222 0.8929 0.8929 0.4239 0.3725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22055.56189213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69383462
PAW double counting = 19101.64780569 -18957.23946208
entropy T*S EENTRO = 0.03981530
eigenvalues EBANDS = -2181.28843310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98007806 eV
energy without entropy = -383.01989336 energy(sigma->0) = -382.99334983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5145036E-02 (-0.1684820E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1581473 magnetization
Broyden mixing:
rms(total) = 0.13255E-01 rms(broyden)= 0.13220E-01
rms(prec ) = 0.18649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
3.4753 2.5059 1.2936 1.2936 1.1709 1.0682 1.0682 0.8676 0.8676 0.4382
0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22059.34980958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72925982
PAW double counting = 19097.55485178 -18953.14247842
entropy T*S EENTRO = 0.03890778
eigenvalues EBANDS = -2177.54420811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98522310 eV
energy without entropy = -383.02413088 energy(sigma->0) = -382.99819236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1238423E-01 (-0.4521801E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1576373 magnetization
Broyden mixing:
rms(total) = 0.14363E-01 rms(broyden)= 0.14335E-01
rms(prec ) = 0.17752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4038
4.3287 2.5171 2.1706 1.2587 0.9055 0.9055 1.0573 1.0573 0.9360 0.9360
0.4348 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22067.38765594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79644859
PAW double counting = 19086.43932111 -18942.02063242
entropy T*S EENTRO = 0.03991131
eigenvalues EBANDS = -2169.59325360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99760733 eV
energy without entropy = -383.03751864 energy(sigma->0) = -383.01091110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1227836E-01 (-0.2960868E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1567085 magnetization
Broyden mixing:
rms(total) = 0.28347E-01 rms(broyden)= 0.28202E-01
rms(prec ) = 0.32169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
4.4893 2.5358 2.0758 1.3077 1.0015 1.0015 1.0532 1.0532 0.8506 0.8506
0.4768 0.3983 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22073.93846719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83524589
PAW double counting = 19079.82060928 -18935.40208492
entropy T*S EENTRO = 0.03789251
eigenvalues EBANDS = -2163.09133488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00988569 eV
energy without entropy = -383.04777820 energy(sigma->0) = -383.02251653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1059229E-02 (-0.1270196E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1570493 magnetization
Broyden mixing:
rms(total) = 0.97247E-02 rms(broyden)= 0.96565E-02
rms(prec ) = 0.11268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
4.7090 2.4594 2.2770 1.0975 1.0975 1.2073 1.0411 1.0411 0.9011 0.9011
0.6390 0.6390 0.4283 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22074.80607385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83761352
PAW double counting = 19077.45444996 -18933.03521244
entropy T*S EENTRO = 0.03877961
eigenvalues EBANDS = -2162.22875534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01094492 eV
energy without entropy = -383.04972453 energy(sigma->0) = -383.02387146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6088715E-02 (-0.4764437E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1569401 magnetization
Broyden mixing:
rms(total) = 0.61948E-02 rms(broyden)= 0.61258E-02
rms(prec ) = 0.72130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
5.4960 2.5811 2.5811 1.5208 1.5208 0.9261 0.9261 1.1358 1.0625 1.0625
0.8156 0.6260 0.6260 0.4281 0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22076.31815402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83968597
PAW double counting = 19080.64027389 -18936.22155879
entropy T*S EENTRO = 0.03943320
eigenvalues EBANDS = -2160.72496752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01703363 eV
energy without entropy = -383.05646684 energy(sigma->0) = -383.03017803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7265878E-02 (-0.5040193E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1573612 magnetization
Broyden mixing:
rms(total) = 0.97142E-02 rms(broyden)= 0.96904E-02
rms(prec ) = 0.11020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
6.6243 2.8907 2.4358 1.5037 1.5037 1.1890 1.1890 0.9388 0.9388 0.9663
0.9663 0.7337 0.7337 0.7301 0.4271 0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22078.01036716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83428658
PAW double counting = 19083.32650757 -18938.90696734
entropy T*S EENTRO = 0.03993812
eigenvalues EBANDS = -2159.03595092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02429951 eV
energy without entropy = -383.06423763 energy(sigma->0) = -383.03761222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2975883E-02 (-0.2261112E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1572018 magnetization
Broyden mixing:
rms(total) = 0.39411E-02 rms(broyden)= 0.39257E-02
rms(prec ) = 0.45515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
6.7890 2.9675 2.3960 1.6291 1.6291 1.2585 1.2585 1.1618 0.9144 0.9144
0.8705 0.8705 0.7994 0.7066 0.7066 0.4273 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22078.80386250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83289330
PAW double counting = 19083.61747535 -18939.19691865
entropy T*S EENTRO = 0.03938445
eigenvalues EBANDS = -2158.24450098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02727539 eV
energy without entropy = -383.06665985 energy(sigma->0) = -383.04040355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2149556E-02 (-0.1105414E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1570826 magnetization
Broyden mixing:
rms(total) = 0.26236E-02 rms(broyden)= 0.25774E-02
rms(prec ) = 0.29775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
7.3944 3.5723 2.3287 1.8996 1.4673 1.4673 1.3616 1.3616 0.9345 0.9345
0.9907 0.9907 0.7905 0.7905 0.6856 0.6856 0.4273 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22078.94203276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82892703
PAW double counting = 19085.22733718 -18940.80638756
entropy T*S EENTRO = 0.03898487
eigenvalues EBANDS = -2158.10450734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02942495 eV
energy without entropy = -383.06840982 energy(sigma->0) = -383.04241991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2128551E-02 (-0.1199586E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1570507 magnetization
Broyden mixing:
rms(total) = 0.95772E-03 rms(broyden)= 0.95589E-03
rms(prec ) = 0.11227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
7.7831 3.9417 2.3491 2.3491 1.5613 1.5613 1.2343 1.2343 0.9173 0.9173
1.0135 1.0135 0.9085 0.9085 0.8402 0.6841 0.6841 0.4273 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22079.09703902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82386922
PAW double counting = 19086.98279276 -18942.56193534
entropy T*S EENTRO = 0.03912634
eigenvalues EBANDS = -2157.94662109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03155350 eV
energy without entropy = -383.07067984 energy(sigma->0) = -383.04459561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.7050854E-03 (-0.2831645E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1569915 magnetization
Broyden mixing:
rms(total) = 0.70761E-03 rms(broyden)= 0.70701E-03
rms(prec ) = 0.83551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
8.0006 4.3117 2.4626 2.4626 1.6309 1.6309 1.2467 1.2467 0.9276 0.9276
1.1150 1.1150 0.9697 0.9005 0.8109 0.8109 0.6873 0.6873 0.4273 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22079.15587176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82283704
PAW double counting = 19086.81828362 -18942.39742056
entropy T*S EENTRO = 0.03911933
eigenvalues EBANDS = -2157.88745989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03225859 eV
energy without entropy = -383.07137792 energy(sigma->0) = -383.04529837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3869137E-03 (-0.1485573E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1569683 magnetization
Broyden mixing:
rms(total) = 0.48731E-03 rms(broyden)= 0.48701E-03
rms(prec ) = 0.57714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
8.1675 4.6228 2.5244 2.5244 1.5552 1.5552 1.4032 1.4032 1.2611 0.9161
0.9161 1.0954 1.0954 0.9608 0.9608 0.8141 0.8141 0.6828 0.6828 0.4273
0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22079.16710175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82215589
PAW double counting = 19086.21586133 -18941.79504924
entropy T*S EENTRO = 0.03912923
eigenvalues EBANDS = -2157.87589460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03264550 eV
energy without entropy = -383.07177474 energy(sigma->0) = -383.04568858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2475564E-03 (-0.7704408E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1569527 magnetization
Broyden mixing:
rms(total) = 0.55171E-03 rms(broyden)= 0.55152E-03
rms(prec ) = 0.63385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6875
8.5112 5.0000 2.6457 2.6457 1.6359 1.6359 1.5054 1.5054 1.2160 1.2160
0.9233 0.9233 1.0573 1.0573 0.9202 0.9202 0.8325 0.8325 0.6863 0.6863
0.4273 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22079.17757078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82223389
PAW double counting = 19085.71998500 -18941.29928313
entropy T*S EENTRO = 0.03911346
eigenvalues EBANDS = -2157.86562513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03289306 eV
energy without entropy = -383.07200652 energy(sigma->0) = -383.04593088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1220161E-03 (-0.5201969E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1569762 magnetization
Broyden mixing:
rms(total) = 0.27936E-03 rms(broyden)= 0.27888E-03
rms(prec ) = 0.33051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
8.6185 5.3693 2.9407 2.5253 1.9704 1.9704 1.5444 1.5444 1.2387 1.2387
0.9213 0.9213 1.1318 1.0746 1.0746 0.9295 0.9295 0.8136 0.8136 0.6850
0.6850 0.4273 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22079.17590853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82193735
PAW double counting = 19085.57145564 -18941.15070572
entropy T*S EENTRO = 0.03912953
eigenvalues EBANDS = -2157.86717697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03301507 eV
energy without entropy = -383.07214460 energy(sigma->0) = -383.04605825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8290460E-04 (-0.3794728E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1569847 magnetization
Broyden mixing:
rms(total) = 0.21492E-03 rms(broyden)= 0.21285E-03
rms(prec ) = 0.23672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
8.7820 5.6137 3.3075 2.4545 1.7806 1.5609 1.5609 1.5724 1.5724 1.3224
1.3224 0.9231 0.9231 0.3409 0.4273 1.0350 1.0350 1.0027 1.0027 0.6851
0.6851 0.8255 0.8255 0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22079.16943854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82190516
PAW double counting = 19085.51918067 -18941.09840891
entropy T*S EENTRO = 0.03915169
eigenvalues EBANDS = -2157.87374167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03309798 eV
energy without entropy = -383.07224967 energy(sigma->0) = -383.04614854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2618477E-04 (-0.1421855E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1569852 magnetization
Broyden mixing:
rms(total) = 0.13047E-03 rms(broyden)= 0.13041E-03
rms(prec ) = 0.14481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
8.7679 5.6846 3.2729 2.4043 1.8864 1.5437 1.5437 1.6153 1.6153 1.3337
1.3337 0.9239 0.9239 1.0666 1.0666 0.9711 0.9711 0.9403 0.9403 0.8176
0.8176 0.6849 0.6849 0.3409 0.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22079.17223302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82200859
PAW double counting = 19085.38515988 -18940.96440936
entropy T*S EENTRO = 0.03914642
eigenvalues EBANDS = -2157.87105031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03312416 eV
energy without entropy = -383.07227058 energy(sigma->0) = -383.04617297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1137875E-04 (-0.7255581E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1569834 magnetization
Broyden mixing:
rms(total) = 0.12954E-03 rms(broyden)= 0.12939E-03
rms(prec ) = 0.14815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7625
8.8229 6.1330 3.8653 2.5011 2.5011 1.8687 1.5562 1.5562 1.4088 1.4088
0.9224 0.9224 1.3482 1.1544 1.1544 0.3409 0.4273 1.0858 1.0858 0.6850
0.6850 0.9013 0.9013 0.9007 0.8442 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22079.17152690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82204693
PAW double counting = 19085.44553460 -18941.02481551
entropy T*S EENTRO = 0.03915248
eigenvalues EBANDS = -2157.87178078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03313554 eV
energy without entropy = -383.07228803 energy(sigma->0) = -383.04618637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2041456E-04 (-0.7456178E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1569805 magnetization
Broyden mixing:
rms(total) = 0.16778E-03 rms(broyden)= 0.16768E-03
rms(prec ) = 0.18861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
8.9213 6.4176 4.2226 2.6811 2.5367 1.4276 1.4276 1.6265 1.6265 1.4690
1.4690 0.9228 0.9228 1.0883 1.0883 1.2214 0.3409 0.4273 1.0321 1.0321
0.6849 0.6849 0.9147 0.9147 0.8732 0.8210 0.8210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22079.16974069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82202622
PAW double counting = 19085.45927888 -18941.03857552
entropy T*S EENTRO = 0.03915425
eigenvalues EBANDS = -2157.87355274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03315596 eV
energy without entropy = -383.07231021 energy(sigma->0) = -383.04620737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4088464E-05 (-0.2197629E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1569805 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15746.48654804
-Hartree energ DENC = -22079.16866860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82199935
PAW double counting = 19085.47815555 -18941.05744554
entropy T*S EENTRO = 0.03914471
eigenvalues EBANDS = -2157.87459915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03316004 eV
energy without entropy = -383.07230476 energy(sigma->0) = -383.04620828
--------------------------------------------------------------------------------------------------------
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 -57.6432 2 -57.5512 3 -57.7322 4 -57.7304 5 -57.3705
6 -58.0526 7 -93.2025 8 -93.3812 9 -93.3016 10 -93.0139
11 -92.9683 12 -93.1683 13 -93.6173 14 -93.3424 15 -93.0367
16 -93.2359 17 -79.4966 18 -79.9309 19 -80.4349 20 -80.1286
21 -79.5073 22 -80.0027 23 -80.5168 24 -80.3004 25 -72.1785
26 -72.3609 27 -72.5049 28 -72.1938 29 -72.7094 30 -72.3870
31 -41.7609 32 -41.7214 33 -43.5512 34 -41.3629 35 -41.3066
36 -41.3868 37 -41.7814 38 -41.9018 39 -41.7688 40 -44.7796
41 -44.5522 42 -40.0605 43 -39.9632 44 -40.0196 45 -40.0145
46 -39.9292 47 -40.0042 48 -43.0721 49 -43.0859 50 -43.1978
51 -43.2126 52 -41.8774 53 -41.7798 54 -43.6387 55 -41.5425
56 -41.4508 57 -41.4562 58 -41.8328 59 -41.8885 60 -41.8231
61 -44.8196 62 -44.7327 63 -40.0763 64 -40.0584 65 -40.1122
66 -40.0781 67 -40.1951 68 -40.1968 69 -43.4325 70 -43.3959
71 -43.0928 72 -43.1021
E-fermi : -5.3526 XC(G=0): -1.0290 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0775 2.00000
2 -24.9478 2.00000
3 -24.5168 2.00000
4 -24.4327 2.00000
5 -24.3052 2.00000
6 -24.2264 2.00000
7 -23.7789 2.00000
8 -23.7031 2.00000
9 -20.8978 2.00000
10 -20.6877 2.00000
11 -20.5459 2.00000
12 -20.5037 2.00000
13 -19.8340 2.00000
14 -19.7364 2.00000
15 -17.5233 2.00000
16 -17.3191 2.00000
17 -16.9765 2.00000
18 -16.7443 2.00000
19 -16.4651 2.00000
20 -16.2966 2.00000
21 -13.7635 2.00000
22 -13.7430 2.00000
23 -13.4824 2.00000
24 -13.3315 2.00000
25 -13.0565 2.00000
26 -12.9787 2.00000
27 -12.5497 2.00000
28 -12.4245 2.00000
29 -12.4149 2.00000
30 -12.3478 2.00000
31 -11.8287 2.00000
32 -11.7979 2.00000
33 -11.7756 2.00000
34 -11.6154 2.00000
35 -11.5113 2.00000
36 -11.4799 2.00000
37 -10.7652 2.00000
38 -10.6636 2.00000
39 -10.3927 2.00000
40 -10.3484 2.00000
41 -10.1586 2.00000
42 -10.0646 2.00000
43 -9.9096 2.00000
44 -9.8732 2.00000
45 -9.8310 2.00000
46 -9.8168 2.00000
47 -9.7528 2.00000
48 -9.6775 2.00000
49 -9.5495 2.00000
50 -9.5262 2.00000
51 -9.4542 2.00000
52 -9.3842 2.00000
53 -9.2634 2.00000
54 -9.2017 2.00000
55 -9.1479 2.00000
56 -9.0540 2.00000
57 -8.8710 2.00000
58 -8.8264 2.00000
59 -8.7932 2.00000
60 -8.6705 2.00000
61 -8.6263 2.00000
62 -8.4612 2.00000
63 -8.3616 2.00000
64 -8.2758 2.00000
65 -8.2471 2.00000
66 -8.1756 2.00000
67 -8.0727 2.00000
68 -7.9853 2.00000
69 -7.8604 2.00000
70 -7.8033 2.00000
71 -7.7633 2.00000
72 -7.5780 2.00000
73 -7.5053 2.00000
74 -7.4164 2.00000
75 -7.3433 2.00000
76 -7.2666 2.00000
77 -7.2368 2.00000
78 -7.2138 2.00000
79 -7.0964 2.00000
80 -7.0371 2.00000
81 -6.8852 2.00000
82 -6.8185 2.00000
83 -6.7380 2.00000
84 -6.4996 2.00000
85 -6.3056 2.00000
86 -6.2699 2.00000
87 -6.0678 2.00001
88 -5.9233 2.00041
89 -5.8773 2.00131
90 -5.5804 2.06840
91 -5.5383 2.03212
92 -5.4865 1.89776
93 -0.9666 -0.00000
94 -0.6963 -0.00000
95 -0.6008 -0.00000
96 -0.4757 -0.00000
97 -0.3073 -0.00000
98 -0.2773 -0.00000
99 -0.1125 -0.00000
100 -0.0143 0.00000
101 0.0410 0.00000
102 0.1677 0.00000
103 0.2024 0.00000
104 0.2383 0.00000
105 0.2859 0.00000
106 0.3381 0.00000
107 0.4015 0.00000
108 0.4214 0.00000
109 0.4873 0.00000
110 0.5264 0.00000
111 0.5331 0.00000
112 0.5701 0.00000
113 0.6263 0.00000
114 0.6718 0.00000
115 0.7032 0.00000
116 0.7250 0.00000
117 0.7476 0.00000
118 0.7804 0.00000
119 0.8162 0.00000
120 0.8571 0.00000
121 0.8699 0.00000
122 0.8878 0.00000
123 0.9054 0.00000
124 0.9360 0.00000
125 0.9809 0.00000
126 1.0292 0.00000
127 1.0545 0.00000
128 1.0733 0.00000
129 1.0901 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
10.184 13.542 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.542 18.007 0.001 -0.004 -0.002 -0.002 0.014 0.006
0.000 0.001 -4.319 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.315 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.443
-0.001 -0.002 8.451 0.004 -0.005 -18.672 -0.008 0.009
0.011 0.014 0.004 8.443 0.002 -0.008 -18.657 -0.004
0.004 0.006 -0.005 0.002 8.443 0.009 -0.004 -18.657
total augmentation occupancy for first ion, spin component: 1
7.302 -3.101 0.035 -0.197 -0.116 0.005 -0.031 -0.018
-3.101 1.343 -0.026 0.159 0.086 -0.003 0.017 0.010
0.035 -0.026 1.595 -0.006 0.003 0.138 0.004 -0.006
-0.197 0.159 -0.006 1.604 -0.006 0.004 0.129 0.002
-0.116 0.086 0.003 -0.006 1.602 -0.006 0.002 0.129
0.005 -0.003 0.138 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.004 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3072.74887 5828.98103 6844.74421 1253.92891 1102.36640 -1020.45492
Hartree 5128.50766 7862.88080 9087.77254 1028.58231 936.82135 -973.11404
E(xc) -724.68547 -724.19317 -724.81631 0.60431 0.40755 0.03544
Local -10180.96131-15655.62574-17936.91752 -2239.38232 -2024.60243 2006.16921
n-local -63.73967 -64.11354 -65.87291 1.09653 0.54471 0.70118
augment 10.03031 9.36070 11.77116 -2.23613 -0.59656 -0.50402
Kinetic 2737.56143 2723.20657 2760.39355 -45.60460 -15.28023 -12.11823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7754356 -6.7406026 -10.1625230 -3.0110038 -0.3392094 0.7146034
in kB -1.3841807 -1.1999601 -1.8091293 -0.5360180 -0.0603860 0.1272135
external PRESSURE = -1.4644234 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.159E+02 0.115E+03 -.998E+02 0.155E+02 -.112E+03 -.144E+01 0.494E+00 -.349E+01 -.829E-04 -.406E-04 0.326E-04
-.167E+02 0.130E+03 -.836E+02 0.150E+02 -.128E+03 0.828E+02 0.172E+01 -.245E+01 0.769E+00 -.138E-03 -.244E-04 0.891E-04
-.236E+02 -.109E+02 0.521E+02 0.211E+02 0.133E+02 -.518E+02 0.221E+01 -.219E+01 -.881E-01 -.129E-03 -.510E-05 -.432E-05
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0.549E+02 0.698E+02 -.814E+02 -.517E+02 -.703E+02 0.808E+02 -.337E+01 0.469E+00 0.135E+00 -.117E-03 -.425E-04 0.617E-04
0.113E+03 0.981E+02 0.791E+02 -.110E+03 -.979E+02 -.782E+02 -.294E+01 -.194E+00 -.836E+00 -.582E-04 0.435E-04 0.478E-04
0.207E+02 0.223E+02 -.543E+01 -.172E+02 -.225E+02 0.546E+01 -.360E+01 0.145E+00 -.271E-02 -.227E-03 -.591E-04 0.951E-04
0.310E+02 -.408E+02 0.583E+02 -.289E+02 0.367E+02 -.596E+02 -.186E+01 0.407E+01 0.114E+01 -.607E-04 -.414E-04 0.649E-04
0.180E+03 -.127E+03 -.133E+02 -.182E+03 0.129E+03 0.139E+02 0.233E+01 -.205E+01 -.601E+00 -.698E-04 -.433E-03 0.133E-03
0.957E+02 0.766E+02 -.135E+03 -.961E+02 -.775E+02 0.137E+03 0.394E+00 0.896E+00 -.222E+01 0.224E-03 0.139E-03 -.358E-03
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-.256E+02 0.403E+02 0.110E+02 0.224E+02 -.436E+02 -.102E+02 0.306E+01 0.309E+01 -.631E+00 -.635E-04 0.610E-04 0.579E-04
0.648E+01 0.582E+02 0.810E+02 -.890E+01 -.563E+02 -.820E+02 0.242E+01 -.196E+01 0.955E+00 -.126E-03 0.573E-04 0.856E-04
-.240E+03 0.868E+01 -.187E+02 0.243E+03 -.861E+01 0.196E+02 -.339E+01 -.523E-01 -.877E+00 -.197E-03 -.315E-03 -.171E-03
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-.144E+02 -.185E+03 0.183E+02 0.136E+02 0.187E+03 -.192E+02 0.811E+00 -.163E+01 0.107E+01 -.217E-03 0.108E-03 -.145E-03
0.122E+03 -.187E+03 -.282E+03 -.147E+03 0.185E+03 0.310E+03 0.250E+02 0.151E+01 -.287E+02 -.152E-03 -.174E-03 0.974E-04
0.155E+03 -.155E+01 0.455E+02 -.154E+03 -.851E+01 -.565E+02 -.101E+01 0.101E+02 0.110E+02 -.356E-03 -.276E-03 0.171E-03
0.805E+01 -.259E+03 -.171E+03 -.365E+02 0.250E+03 0.189E+03 0.283E+02 0.869E+01 -.184E+02 -.116E-03 -.653E-04 0.252E-04
0.102E+03 -.244E+03 0.248E+03 -.137E+03 0.256E+03 -.257E+03 0.350E+02 -.121E+02 0.889E+01 -.426E-04 -.130E-03 0.428E-04
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-.105E+03 0.265E+03 -.137E+03 0.110E+03 -.240E+03 0.162E+03 -.481E+01 -.245E+02 -.251E+02 -.162E-03 -.216E-04 0.101E-03
-.210E+03 0.189E+03 0.209E+03 0.244E+03 -.199E+03 -.194E+03 -.334E+02 0.103E+02 -.142E+02 -.241E-03 0.728E-04 0.382E-04
0.135E+03 0.647E+02 -.550E+02 -.135E+03 -.663E+02 0.557E+02 -.272E+00 0.158E+01 -.632E+00 -.986E-04 0.398E-04 -.113E-04
0.109E+03 0.134E+03 0.161E+03 -.107E+03 -.150E+03 -.158E+03 -.239E+01 0.154E+02 -.256E+01 -.413E-04 0.195E-03 0.290E-03
0.213E+03 -.299E+02 -.703E+02 -.213E+03 0.203E+02 0.796E+02 -.282E+00 0.964E+01 -.935E+01 0.299E-03 -.379E-04 -.172E-03
-.118E+03 -.104E+03 -.415E+02 0.119E+03 0.105E+03 0.415E+02 -.711E+00 -.825E+00 -.242E+00 -.392E-03 -.153E-03 -.293E-03
-.879E+02 -.137E+03 0.180E+03 0.801E+02 0.150E+03 -.179E+03 0.778E+01 -.134E+02 -.272E+00 -.116E-03 -.159E-04 -.174E-03
-.178E+03 -.962E+02 -.126E+03 0.168E+03 0.100E+03 0.137E+03 0.102E+02 -.390E+01 -.110E+02 0.473E-04 -.918E-04 -.204E-03
0.229E+02 0.433E+02 0.690E+02 -.229E+02 -.471E+02 -.726E+02 0.888E-01 0.385E+01 0.360E+01 -.181E-04 -.126E-04 -.438E-05
0.681E+02 -.540E+02 0.448E+02 -.720E+02 0.575E+02 -.464E+02 0.362E+01 -.355E+01 0.164E+01 -.159E-04 -.128E-04 0.834E-05
-.367E+02 -.852E+02 -.299E+02 0.425E+02 0.906E+02 0.284E+02 -.580E+01 -.540E+01 0.143E+01 -.367E-04 -.408E-04 0.142E-04
0.485E+01 0.733E+02 0.255E+02 -.534E+01 -.773E+02 -.290E+02 0.484E+00 0.404E+01 0.350E+01 -.317E-04 -.513E-05 0.198E-04
0.139E+02 0.448E+02 -.732E+02 -.157E+02 -.466E+02 0.779E+02 0.184E+01 0.179E+01 -.474E+01 -.326E-04 -.784E-05 0.224E-04
-.499E+02 0.167E+02 -.334E+02 0.551E+02 -.156E+02 0.340E+02 -.522E+01 -.102E+01 -.657E+00 -.164E-04 -.609E-05 0.264E-04
-.483E+02 -.365E+02 0.757E+01 0.536E+02 0.392E+02 -.747E+01 -.502E+01 -.232E+01 -.137E+00 -.425E-04 -.572E-05 -.514E-05
0.695E+01 0.315E+02 0.685E+02 -.728E+01 -.349E+02 -.733E+02 0.177E+00 0.328E+01 0.446E+01 -.301E-04 0.313E-05 -.614E-05
0.105E+01 0.285E+02 -.465E+02 -.125E+01 -.319E+02 0.513E+02 0.501E-01 0.333E+01 -.455E+01 -.301E-04 -.348E-06 0.596E-05
-.700E+02 -.926E+02 -.367E+02 0.765E+02 0.977E+02 0.381E+02 -.645E+01 -.504E+01 -.142E+01 -.317E-04 -.135E-04 0.415E-05
-.709E+02 -.476E+02 0.712E+02 0.781E+02 0.490E+02 -.748E+02 -.728E+01 -.139E+01 0.363E+01 0.281E-04 -.146E-04 -.115E-04
0.311E+02 -.469E+02 -.380E+02 -.314E+02 0.489E+02 0.405E+02 0.310E+00 -.192E+01 -.241E+01 -.111E-04 -.888E-04 -.181E-04
0.532E+02 -.356E+02 0.374E+02 -.548E+02 0.367E+02 -.398E+02 0.159E+01 -.110E+01 0.242E+01 0.569E-05 -.723E-04 0.593E-04
0.333E+02 0.508E+02 -.234E+02 -.341E+02 -.538E+02 0.237E+02 0.821E+00 0.299E+01 -.284E+00 0.613E-04 0.916E-04 -.509E-04
0.328E+01 -.316E+01 -.555E+02 -.183E+01 0.416E+01 0.581E+02 -.144E+01 -.991E+00 -.256E+01 0.622E-05 -.651E-05 -.866E-04
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0.405E+02 0.567E+02 -.518E+01 -.426E+02 -.590E+02 0.581E+01 0.205E+01 0.225E+01 -.631E+00 0.356E-04 0.999E-04 0.233E-04
-.335E+02 -.106E+02 0.611E+02 0.392E+02 0.139E+02 -.641E+02 -.564E+01 -.331E+01 0.298E+01 0.942E-05 0.367E-04 0.353E-04
0.846E+02 0.137E+01 0.622E+02 -.906E+02 0.487E-01 -.659E+02 0.602E+01 -.142E+01 0.363E+01 -.222E-04 0.343E-04 0.354E-04
0.345E+02 -.776E+02 -.370E+02 -.346E+02 0.843E+02 0.397E+02 0.632E-01 -.673E+01 -.261E+01 0.401E-04 -.791E-04 -.555E-04
0.845E+02 0.420E+01 0.468E+02 -.893E+02 -.508E+01 -.521E+02 0.486E+01 0.883E+00 0.524E+01 0.887E-04 0.105E-04 0.212E-04
0.166E+02 -.340E+02 0.696E+02 -.193E+02 0.370E+02 -.729E+02 0.273E+01 -.305E+01 0.328E+01 -.291E-04 0.427E-05 -.496E-05
-.851E+02 -.444E+01 0.449E+02 0.902E+02 0.494E+01 -.464E+02 -.507E+01 -.519E+00 0.143E+01 -.265E-04 0.340E-06 0.278E-05
-.313E+02 0.103E+03 -.192E+02 0.308E+02 -.111E+03 0.172E+02 0.550E+00 0.784E+01 0.205E+01 -.201E-04 0.127E-06 0.319E-04
0.303E+02 -.777E+01 0.341E+02 -.330E+02 0.109E+02 -.380E+02 0.274E+01 -.318E+01 0.374E+01 -.262E-04 -.766E-05 0.900E-05
0.859E+01 -.971E+01 -.766E+02 -.901E+01 0.122E+02 0.817E+02 0.465E+00 -.259E+01 -.482E+01 -.308E-04 -.188E-04 0.185E-04
0.431E+02 0.655E+02 -.196E+02 -.457E+02 -.705E+02 0.199E+02 0.290E+01 0.459E+01 -.588E-01 -.223E-04 -.713E-05 0.222E-04
0.364E+02 0.778E+02 0.169E+02 -.378E+02 -.830E+02 -.173E+02 0.142E+01 0.518E+01 0.337E+00 -.132E-04 0.327E-05 0.152E-04
0.351E+02 -.600E+01 0.695E+02 -.366E+02 0.832E+01 -.740E+02 0.142E+01 -.233E+01 0.459E+01 -.221E-04 0.263E-04 -.906E-05
0.564E+02 0.619E+01 -.217E+02 -.595E+02 -.397E+01 0.256E+02 0.304E+01 -.221E+01 -.386E+01 -.293E-04 0.182E-04 0.287E-04
-.228E+02 0.128E+03 -.134E+02 0.236E+02 -.136E+03 0.133E+02 -.776E+00 0.824E+01 0.856E-01 -.192E-04 -.132E-04 0.241E-04
0.151E+02 0.311E+02 0.111E+03 -.183E+02 -.319E+02 -.119E+03 0.317E+01 0.826E+00 0.763E+01 -.573E-04 0.416E-05 -.626E-04
-.586E+02 0.207E+02 -.401E+02 0.600E+02 -.220E+02 0.425E+02 -.137E+01 0.124E+01 -.248E+01 -.168E-04 -.821E-04 -.114E-04
-.711E+02 0.128E+01 0.335E+02 0.730E+02 -.130E+01 -.359E+02 -.198E+01 0.992E-02 0.235E+01 -.626E-05 -.288E-04 -.363E-04
0.111E+02 -.527E+02 -.266E+02 -.128E+02 0.553E+02 0.268E+02 0.168E+01 -.255E+01 -.275E+00 -.124E-03 0.427E-04 -.175E-04
0.158E+00 0.129E+02 -.526E+02 -.120E+01 -.151E+02 0.546E+02 0.103E+01 0.219E+01 -.195E+01 -.110E-03 -.724E-04 0.255E-04
0.253E+02 -.381E+02 0.162E+01 -.283E+02 0.380E+02 -.139E+01 0.298E+01 0.685E-02 -.238E+00 -.552E-04 0.142E-04 -.183E-04
-.229E+02 -.655E+02 0.733E+00 0.239E+02 0.683E+02 -.204E+00 -.102E+01 -.285E+01 -.545E+00 -.439E-04 0.294E-04 -.376E-04
0.180E+02 0.313E+02 0.669E+02 -.216E+02 -.367E+02 -.702E+02 0.354E+01 0.540E+01 0.327E+01 -.513E-04 -.414E-04 -.430E-04
-.902E+02 -.259E+02 0.536E+02 0.969E+02 0.265E+02 -.563E+02 -.671E+01 -.597E+00 0.264E+01 0.245E-04 0.838E-06 -.384E-04
-.792E+02 0.412E+02 -.379E+02 0.836E+02 -.463E+02 0.398E+02 -.447E+01 0.520E+01 -.197E+01 0.154E-03 -.192E-03 0.502E-04
-.678E+02 -.730E+02 0.137E+02 0.713E+02 0.785E+02 -.164E+02 -.354E+01 -.552E+01 0.277E+01 0.117E-03 0.179E-03 -.113E-03
-----------------------------------------------------------------------------------------------
-.413E+02 0.194E+02 0.937E+02 0.156E-12 0.128E-12 -.149E-12 0.413E+02 -.194E+02 -.937E+02 -.434E-02 -.137E-02 0.121E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86614 10.51312 6.35357 -0.047856 0.054352 -0.001645
11.24977 8.33197 8.54964 0.008713 -0.003653 -0.002138
13.94973 10.29556 6.17059 -0.308374 0.288806 0.215435
17.38856 7.14235 4.62377 0.088521 -0.025106 -0.045377
15.54131 7.87822 6.97091 -0.106094 -0.077600 -0.394695
15.08179 5.14875 4.00188 0.003139 0.006154 -0.000147
10.29954 9.85059 8.01910 -0.031604 0.000075 0.030955
12.48447 11.41189 6.27853 0.261245 -0.038229 -0.122564
7.14224 9.52280 8.35867 0.001576 -0.032568 0.003019
5.47281 7.86254 10.20862 0.003077 0.004710 -0.006498
7.02197 6.54782 7.87035 -0.009574 0.016468 -0.005054
17.28551 7.78776 6.38433 -0.115375 -0.173299 0.193311
16.90901 5.36127 4.35631 -0.004063 -0.040698 -0.006511
19.23110 10.20723 6.88370 0.075439 0.009386 0.082329
18.96336 12.38535 8.94493 0.093217 0.048811 0.125029
18.05189 12.90539 6.10425 0.013673 -0.011255 0.155984
10.39889 11.05550 9.14763 -0.009867 -0.007399 0.001289
8.71282 9.40852 7.89970 0.010360 0.001910 0.001116
12.57067 12.24890 7.72745 -0.151656 0.172373 0.029891
12.51741 12.40323 4.95113 -0.196904 0.329207 -0.120221
18.14044 6.82113 7.40621 0.456534 -0.088676 0.011164
17.91615 9.31125 6.45399 0.040959 0.011953 -0.000889
17.36774 4.58769 5.76987 0.001892 -0.010348 -0.011118
17.79981 4.62273 3.15751 0.002825 0.005450 -0.015579
6.55394 7.94835 8.83064 0.000383 0.005634 -0.005809
7.05859 6.79453 6.16604 -0.004314 -0.005292 -0.001731
4.04660 8.82837 10.10127 0.003019 -0.000531 0.001940
18.76910 11.82894 7.29421 -0.089780 0.027174 -0.234616
18.38554 12.51898 4.46028 0.005132 0.005575 0.018168
20.54792 12.78255 9.49321 0.050008 0.017101 -0.014524
10.85966 9.70433 5.60260 0.034313 0.047716 -0.001638
10.11961 11.25215 6.02304 -0.201219 0.015813 -0.032057
11.11143 11.69937 8.95181 0.005131 0.006348 0.008786
11.14973 7.51142 7.82279 0.000653 -0.000721 0.001045
10.86999 7.97021 9.51737 -0.002341 0.006225 -0.005221
12.32130 8.55097 8.67445 -0.002806 -0.002278 -0.004560
14.93184 10.76801 6.18987 0.224123 0.358113 -0.039243
13.91336 9.64895 5.29676 -0.152661 -0.140028 -0.379167
13.92536 9.65517 7.04839 -0.157168 -0.094482 0.235663
13.33422 12.82977 7.86961 0.010538 0.034900 0.018381
13.38752 12.55004 4.54573 -0.075841 0.014874 0.032359
6.97013 10.43643 9.52841 0.001453 0.002669 -0.000823
6.37812 10.05475 7.19294 -0.001295 0.002925 -0.006686
5.08680 6.42883 10.33058 0.000424 -0.008161 0.006318
6.16431 8.34978 11.43659 0.002816 0.005353 0.003032
8.39942 6.11524 8.24445 0.007688 -0.004766 -0.000685
6.02774 5.48084 8.17563 -0.005047 -0.008000 0.001620
7.85114 7.27648 5.74802 -0.003981 -0.001058 0.001217
6.20387 7.00992 5.65721 0.005348 -0.000526 0.004068
4.04180 9.78076 10.45689 -0.000015 -0.005597 -0.004398
3.36712 8.70988 9.35383 0.005498 0.000589 0.006518
16.80489 7.77799 3.93513 0.009772 0.013065 0.053964
18.44698 7.24561 4.32960 0.043460 -0.018010 -0.078634
18.05933 5.88407 7.13990 0.073244 -0.159680 0.039218
15.02102 8.48906 6.24090 0.010972 -0.035744 -0.137406
15.44620 8.39407 7.92881 0.047116 -0.063994 0.267478
14.97299 6.94366 6.98242 0.223617 -0.358976 0.233296
14.80184 4.08654 3.93254 0.009659 -0.002563 0.002505
14.80369 5.63128 3.05105 -0.003755 -0.001717 0.005578
14.46937 5.60552 4.79392 0.002435 -0.001567 0.002611
17.44829 3.62035 5.73651 0.005021 0.025473 -0.000857
17.40367 4.54051 2.27667 0.002521 0.000861 0.005174
19.89574 9.63511 8.09587 -0.031282 -0.000661 -0.047670
20.18605 10.20302 5.73504 -0.031901 -0.008059 0.003205
18.13848 13.62663 9.04469 -0.008609 0.004797 -0.017754
18.47343 11.32678 9.86967 -0.012778 -0.024106 0.010545
16.55803 12.88818 6.21908 0.013752 -0.002776 -0.005664
18.56099 14.28358 6.37598 -0.010015 -0.033523 -0.015224
17.89576 11.75198 4.00988 -0.058714 -0.057900 -0.044621
19.33191 12.59107 4.09710 0.066687 0.014506 -0.019859
21.18967 12.03622 9.75890 -0.050275 0.068003 -0.027676
21.05740 13.56472 9.08237 -0.040787 -0.077817 0.046752
-----------------------------------------------------------------------------------
total drift: 0.012912 -0.021903 -0.012880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0331600447 eV
energy without entropy= -383.0723047570 energy(sigma->0) = -383.04620828
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.183
2 0.672 1.504 0.017 2.194
3 0.679 1.533 0.018 2.230
4 0.672 1.494 0.013 2.179
5 0.677 1.532 0.018 2.227
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.960
8 0.675 0.976 0.329 1.980
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.670 0.973 0.345 1.988
13 0.672 0.958 0.318 1.948
14 0.674 0.965 0.272 1.910
15 0.678 0.983 0.239 1.901
16 0.679 0.977 0.237 1.893
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.242 2.952 0.010 4.204
20 1.245 2.946 0.011 4.202
21 1.245 2.952 0.011 4.208
22 1.236 2.972 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.161
32 0.159 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 0.163 0.002 0.000 0.165
38 0.165 0.002 0.000 0.167
39 0.165 0.002 0.000 0.168
40 0.154 0.006 0.000 0.161
41 0.154 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.166 0.003 0.000 0.169
56 0.163 0.002 0.000 0.165
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.87 3.06 92.07
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 302.130
User time (sec): 297.631
System time (sec): 4.499
Elapsed time (sec): 302.233
Maximum memory used (kb): 2898584.
Average memory used (kb): N/A
Minor page faults: 255188
Major page faults: 0
Voluntary context switches: 3687