iterations/neb0_image04_iter13_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 01:06:07
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.65
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.620 0.606 0.298- 70 1.01 69 1.02 16 1.73
30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.530- 5 1.10
57 0.506 0.330 0.465- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.661 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.01
71 0.714 0.582 0.652- 30 1.02
72 0.710 0.658 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.354805990 0.545415830 0.422462700
0.367401330 0.436455090 0.568890210
0.458978150 0.530243140 0.411878230
0.587182520 0.337285920 0.309427600
0.523285330 0.379189460 0.463133940
0.510331930 0.237563920 0.267931750
0.335708110 0.512367270 0.533456300
0.409953770 0.587713340 0.418210130
0.230470420 0.495984620 0.556149720
0.174835490 0.412997270 0.679454720
0.226447220 0.347264410 0.523596870
0.582448420 0.370676680 0.426466430
0.571216880 0.248212980 0.291554940
0.648741710 0.490612070 0.460081570
0.639765280 0.599444360 0.597558330
0.609305670 0.625412840 0.408261950
0.339046310 0.572643410 0.608737020
0.282863070 0.490344570 0.525513230
0.411649200 0.631952550 0.513391010
0.410334160 0.638606990 0.330430390
0.611106320 0.321724130 0.494474080
0.605022190 0.445835780 0.431399580
0.586488600 0.209517160 0.385778120
0.600904180 0.211265860 0.211632110
0.210862970 0.417277560 0.587588590
0.227687480 0.359581630 0.409984080
0.127306850 0.461291810 0.672323960
0.633217880 0.571687010 0.487150550
0.620494810 0.606061690 0.298269850
0.692409280 0.619224550 0.633921130
0.354359850 0.505001870 0.372412890
0.329868770 0.582548850 0.400433920
0.362785620 0.604818780 0.595683070
0.364067970 0.395447960 0.520411290
0.354728040 0.418382050 0.633394310
0.403117880 0.447428710 0.577166610
0.490825830 0.557661960 0.411255860
0.457578040 0.499508520 0.351062200
0.459898640 0.496154820 0.469322220
0.436878190 0.661307930 0.523599500
0.438694600 0.647268290 0.301726550
0.224743150 0.541682870 0.634109140
0.205009990 0.522605300 0.478426070
0.161967620 0.341290540 0.687605280
0.197883080 0.437355990 0.761343280
0.272376900 0.325625030 0.548520210
0.193316920 0.293886410 0.543948270
0.254102810 0.383671380 0.382111300
0.199202590 0.370364180 0.376040850
0.127139910 0.508904960 0.696013640
0.104650610 0.455360450 0.622493040
0.567749130 0.369024490 0.263468550
0.622508250 0.342398200 0.289839930
0.609480380 0.274579070 0.476942370
0.504258800 0.412048620 0.418465420
0.521937180 0.400911610 0.530473400
0.506379550 0.330403230 0.465465740
0.501006910 0.184451110 0.263280800
0.501057570 0.261698420 0.204557700
0.489900040 0.260425870 0.320679220
0.589210260 0.161167430 0.383525850
0.587715220 0.207169250 0.152875470
0.670776520 0.461911520 0.540750470
0.680462220 0.490285350 0.383423240
0.612206180 0.661493440 0.604119760
0.623365890 0.546433130 0.659159750
0.559562390 0.624622390 0.415740290
0.626323790 0.694268680 0.426144420
0.604072290 0.567722110 0.268461720
0.651985800 0.609672580 0.274254560
0.713901450 0.581964350 0.651680940
0.709503620 0.658344750 0.606588110
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)
0.35480599 0.54541583 0.42246270
0.36740133 0.43645509 0.56889021
0.45897815 0.53024314 0.41187823
0.58718252 0.33728592 0.30942760
0.52328533 0.37918946 0.46313394
0.51033193 0.23756392 0.26793175
0.33570811 0.51236727 0.53345630
0.40995377 0.58771334 0.41821013
0.23047042 0.49598462 0.55614972
0.17483549 0.41299727 0.67945472
0.22644722 0.34726441 0.52359687
0.58244842 0.37067668 0.42646643
0.57121688 0.24821298 0.29155494
0.64874171 0.49061207 0.46008157
0.63976528 0.59944436 0.59755833
0.60930567 0.62541284 0.40826195
0.33904631 0.57264341 0.60873702
0.28286307 0.49034457 0.52551323
0.41164920 0.63195255 0.51339101
0.41033416 0.63860699 0.33043039
0.61110632 0.32172413 0.49447408
0.60502219 0.44583578 0.43139958
0.58648860 0.20951716 0.38577812
0.60090418 0.21126586 0.21163211
0.21086297 0.41727756 0.58758859
0.22768748 0.35958163 0.40998408
0.12730685 0.46129181 0.67232396
0.63321788 0.57168701 0.48715055
0.62049481 0.60606169 0.29826985
0.69240928 0.61922455 0.63392113
0.35435985 0.50500187 0.37241289
0.32986877 0.58254885 0.40043392
0.36278562 0.60481878 0.59568307
0.36406797 0.39544796 0.52041129
0.35472804 0.41838205 0.63339431
0.40311788 0.44742871 0.57716661
0.49082583 0.55766196 0.41125586
0.45757804 0.49950852 0.35106220
0.45989864 0.49615482 0.46932222
0.43687819 0.66130793 0.52359950
0.43869460 0.64726829 0.30172655
0.22474315 0.54168287 0.63410914
0.20500999 0.52260530 0.47842607
0.16196762 0.34129054 0.68760528
0.19788308 0.43735599 0.76134328
0.27237690 0.32562503 0.54852021
0.19331692 0.29388641 0.54394827
0.25410281 0.38367138 0.38211130
0.19920259 0.37036418 0.37604085
0.12713991 0.50890496 0.69601364
0.10465061 0.45536045 0.62249304
0.56774913 0.36902449 0.26346855
0.62250825 0.34239820 0.28983993
0.60948038 0.27457907 0.47694237
0.50425880 0.41204862 0.41846542
0.52193718 0.40091161 0.53047340
0.50637955 0.33040323 0.46546574
0.50100691 0.18445111 0.26328080
0.50105757 0.26169842 0.20455770
0.48990004 0.26042587 0.32067922
0.58921026 0.16116743 0.38352585
0.58771522 0.20716925 0.15287547
0.67077652 0.46191152 0.54075047
0.68046222 0.49028535 0.38342324
0.61220618 0.66149344 0.60411976
0.62336589 0.54643313 0.65915975
0.55956239 0.62462239 0.41574029
0.62632379 0.69426868 0.42614442
0.60407229 0.56772211 0.26846172
0.65198580 0.60967258 0.27425456
0.71390145 0.58196435 0.65168094
0.70950362 0.65834475 0.60658811
position of ions in cartesian coordinates (Angst):
10.64417970 10.90831660 6.33694050
11.02203990 8.72910180 8.53335315
13.76934450 10.60486280 6.17817345
17.61547560 6.74571840 4.64141400
15.69855990 7.58378920 6.94700910
15.30995790 4.75127840 4.01897625
10.07124330 10.24734540 8.00184450
12.29861310 11.75426680 6.27315195
6.91411260 9.91969240 8.34224580
5.24506470 8.25994540 10.19182080
6.79341660 6.94528820 7.85395305
17.47345260 7.41353360 6.39699645
17.13650640 4.96425960 4.37332410
19.46225130 9.81224140 6.90122355
19.19295840 11.98888720 8.96337495
18.27917010 12.50825680 6.12392925
10.17138930 11.45286820 9.13105530
8.48589210 9.80689140 7.88269845
12.34947600 12.63905100 7.70086515
12.31002480 12.77213980 4.95645585
18.33318960 6.43448260 7.41711120
18.15066570 8.91671560 6.47099370
17.59465800 4.19034320 5.78667180
18.02712540 4.22531720 3.17448165
6.32588910 8.34555120 8.81382885
6.83062440 7.19163260 6.14976120
3.81920550 9.22583620 10.08485940
18.99653640 11.43374020 7.30725825
18.61484430 12.12123380 4.47404775
20.77227840 12.38449100 9.50881695
10.63079550 10.10003740 5.58619335
9.89606310 11.65097700 6.00650880
10.88356860 12.09637560 8.93524605
10.92203910 7.90895920 7.80616935
10.64184120 8.36764100 9.50091465
12.09353640 8.94857420 8.65749915
14.72477490 11.15323920 6.16883790
13.72734120 9.99017040 5.26593300
13.79695920 9.92309640 7.03983330
13.10634570 13.22615860 7.85399250
13.16083800 12.94536580 4.52589825
6.74229450 10.83365740 9.51163710
6.15029970 10.45210600 7.17639105
4.85902860 6.82581080 10.31407920
5.93649240 8.74711980 11.42014920
8.17130700 6.51250060 8.22780315
5.79950760 5.87772820 8.15922405
7.62308430 7.67342760 5.73166950
5.97607770 7.40728360 5.64061275
3.81419730 10.17809920 10.44020460
3.13951830 9.10720900 9.33739560
17.03247390 7.38048980 3.95202825
18.67524750 6.84796400 4.34759895
18.28441140 5.49158140 7.15413555
15.12776400 8.24097240 6.27698130
15.65811540 8.01823220 7.95710100
15.19138650 6.60806460 6.98198610
15.03020730 3.68902220 3.94921200
15.03172710 5.23396840 3.06836550
14.69700120 5.20851740 4.81018830
17.67630780 3.22334860 5.75288775
17.63145660 4.14338500 2.29313205
20.12329560 9.23823040 8.11125705
20.41386660 9.80570700 5.75134860
18.36618540 13.22986880 9.06179640
18.70097670 10.92866260 9.88739625
16.78687170 12.49244780 6.23610435
18.78971370 13.88537360 6.39216630
18.12216870 11.35444220 4.02692580
19.55957400 12.19345160 4.11381840
21.41704350 11.63928700 9.77521410
21.28510860 13.16689500 9.09882165
--------------------------------------------------------------------------------------------------------
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 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2380
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1619022E+04 (-0.4228103E+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 = 14854.94518870
-Hartree energ DENC = -20372.84304332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76563262
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01808170
eigenvalues EBANDS = -932.67747251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.02217597 eV
energy without entropy = 1619.04025767 energy(sigma->0) = 1619.02820320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320993E+04 (-0.1242027E+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 = 14854.94518870
-Hartree energ DENC = -20372.84304332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76563262
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04743987
eigenvalues EBANDS = -2253.73559582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.02957424 eV
energy without entropy = 297.98213436 energy(sigma->0) = 298.01376095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521501E+03 (-0.6485727E+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 = 14854.94518870
-Hartree energ DENC = -20372.84304332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76563262
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01918299
eigenvalues EBANDS = -2905.85742705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.12051388 eV
energy without entropy = -354.13969687 energy(sigma->0) = -354.12690821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7914609E+02 (-0.7880534E+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 = 14854.94518870
-Hartree energ DENC = -20372.84304332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76563262
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03046855
eigenvalues EBANDS = -2985.01480586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26660713 eV
energy without entropy = -433.29707568 energy(sigma->0) = -433.27676331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844644E+01 (-0.1842387E+01)
number of electron 184.0000007 magnetization
augmentation part 8.2943468 magnetization
Broyden mixing:
rms(total) = 0.42668E+01 rms(broyden)= 0.42642E+01
rms(prec ) = 0.44270E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -20372.84304332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76563262
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03066766
eigenvalues EBANDS = -2986.85964875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11125091 eV
energy without entropy = -435.14191857 energy(sigma->0) = -435.12147346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4604979E+02 (-0.1504851E+02)
number of electron 184.0000003 magnetization
augmentation part 6.3973445 magnetization
Broyden mixing:
rms(total) = 0.20847E+01 rms(broyden)= 0.20840E+01
rms(prec ) = 0.21226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -20799.67413813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11920143
PAW double counting = 10130.09928446 -9984.61569539
entropy T*S EENTRO = 0.04433788
eigenvalues EBANDS = -2534.22134056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06145602 eV
energy without entropy = -389.10579390 energy(sigma->0) = -389.07623531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3492723E+01 (-0.1260574E+01)
number of electron 184.0000003 magnetization
augmentation part 6.1012780 magnetization
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.10678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -20939.82790214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32670292
PAW double counting = 15041.39463870 -14896.63137262
entropy T*S EENTRO = 0.04685678
eigenvalues EBANDS = -2398.06455075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56873282 eV
energy without entropy = -385.61558960 energy(sigma->0) = -385.58435174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427651E+01 (-0.2694122E+00)
number of electron 184.0000003 magnetization
augmentation part 6.1984460 magnetization
Broyden mixing:
rms(total) = 0.43130E+00 rms(broyden)= 0.43124E+00
rms(prec ) = 0.44979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2584 1.0721 1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21009.89564732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29062062
PAW double counting = 17262.58110022 -17118.02731900
entropy T*S EENTRO = 0.01897396
eigenvalues EBANDS = -2330.29570426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14108149 eV
energy without entropy = -384.16005545 energy(sigma->0) = -384.14740614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5796376E+00 (-0.6206693E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1697313 magnetization
Broyden mixing:
rms(total) = 0.10125E+00 rms(broyden)= 0.10117E+00
rms(prec ) = 0.12075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
2.2743 1.0382 1.0382 1.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21089.87800982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45598688
PAW double counting = 18931.89057458 -18787.63797179
entropy T*S EENTRO = 0.03737671
eigenvalues EBANDS = -2253.61629475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56144389 eV
energy without entropy = -383.59882060 energy(sigma->0) = -383.57390280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4986272E-01 (-0.3168363E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1553142 magnetization
Broyden mixing:
rms(total) = 0.11123E+00 rms(broyden)= 0.11098E+00
rms(prec ) = 0.12821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.2746 1.2808 1.0061 1.0061 0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21113.15848257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10716809
PAW double counting = 19017.09077985 -18872.79138847
entropy T*S EENTRO = 0.04287247
eigenvalues EBANDS = -2230.98942485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51158118 eV
energy without entropy = -383.55445365 energy(sigma->0) = -383.52587200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1787307E-01 (-0.1787398E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1551546 magnetization
Broyden mixing:
rms(total) = 0.73905E-01 rms(broyden)= 0.73591E-01
rms(prec ) = 0.87925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
2.2665 1.3276 0.9923 0.9923 0.8287 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21116.59792082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17137567
PAW double counting = 19017.16693662 -18872.85123292
entropy T*S EENTRO = 0.04558067
eigenvalues EBANDS = -2227.61534163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49370811 eV
energy without entropy = -383.53928878 energy(sigma->0) = -383.50890167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1143983E-01 (-0.4288452E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1555556 magnetization
Broyden mixing:
rms(total) = 0.56572E-01 rms(broyden)= 0.56504E-01
rms(prec ) = 0.70927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
2.1856 2.1856 1.1032 1.1032 0.7273 0.7273 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21125.36443615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33463995
PAW double counting = 19015.97876676 -18871.62741391
entropy T*S EENTRO = 0.04545399
eigenvalues EBANDS = -2219.03617321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48226828 eV
energy without entropy = -383.52772227 energy(sigma->0) = -383.49741961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1224944E-01 (-0.1367016E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1557885 magnetization
Broyden mixing:
rms(total) = 0.72852E-01 rms(broyden)= 0.72564E-01
rms(prec ) = 0.83224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
2.3089 2.3089 1.1311 1.1311 0.8515 0.8515 0.3266 0.3266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21144.30134960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65384025
PAW double counting = 18984.41999052 -18840.00006327
entropy T*S EENTRO = 0.04695468
eigenvalues EBANDS = -2200.47628571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47001884 eV
energy without entropy = -383.51697352 energy(sigma->0) = -383.48567040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.9390947E-02 (-0.6301789E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1535940 magnetization
Broyden mixing:
rms(total) = 0.24238E-01 rms(broyden)= 0.23917E-01
rms(prec ) = 0.34370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
2.6816 2.6816 1.0680 1.0680 0.9362 0.9362 0.5498 0.4371 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21152.40502568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81059604
PAW double counting = 18988.55839354 -18844.12697355
entropy T*S EENTRO = 0.04635387
eigenvalues EBANDS = -2192.53086641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46062789 eV
energy without entropy = -383.50698176 energy(sigma->0) = -383.47607918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2004343E-02 (-0.7714434E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1519263 magnetization
Broyden mixing:
rms(total) = 0.18140E-01 rms(broyden)= 0.18110E-01
rms(prec ) = 0.25374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
3.0266 2.5435 1.0712 1.0712 1.1440 1.1440 1.0007 0.4616 0.4616 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21164.73479838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01079091
PAW double counting = 18973.26548493 -18828.81016257
entropy T*S EENTRO = 0.04727654
eigenvalues EBANDS = -2180.42811795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46263224 eV
energy without entropy = -383.50990877 energy(sigma->0) = -383.47839108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1033317E-01 (-0.5040457E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1499214 magnetization
Broyden mixing:
rms(total) = 0.15672E-01 rms(broyden)= 0.15662E-01
rms(prec ) = 0.21102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
3.3449 2.5196 1.3556 1.3556 1.0815 1.0815 0.9847 0.7643 0.5414 0.4367
0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21172.65330577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09253543
PAW double counting = 18961.39345467 -18816.93410012
entropy T*S EENTRO = 0.04883263
eigenvalues EBANDS = -2172.60727654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47296541 eV
energy without entropy = -383.52179804 energy(sigma->0) = -383.48924295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1166292E-01 (-0.3005961E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1496367 magnetization
Broyden mixing:
rms(total) = 0.96480E-02 rms(broyden)= 0.96010E-02
rms(prec ) = 0.13540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
4.0141 2.4973 2.2072 1.0257 1.0257 1.1259 1.1259 0.9166 0.9166 0.5115
0.4439 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21180.33360131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14611637
PAW double counting = 18946.41315772 -18801.94805156
entropy T*S EENTRO = 0.05152814
eigenvalues EBANDS = -2165.00067197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48462833 eV
energy without entropy = -383.53615647 energy(sigma->0) = -383.50180437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.9218624E-02 (-0.4243272E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1488643 magnetization
Broyden mixing:
rms(total) = 0.13464E-01 rms(broyden)= 0.13424E-01
rms(prec ) = 0.15387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
4.5333 2.5713 2.3770 0.9917 0.9917 1.1350 1.0661 1.0661 0.6801 0.6801
0.4544 0.4544 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21185.96535255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18387917
PAW double counting = 18941.59895718 -18797.13346218
entropy T*S EENTRO = 0.05167639
eigenvalues EBANDS = -2159.41643925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49384695 eV
energy without entropy = -383.54552334 energy(sigma->0) = -383.51107241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3052148E-02 (-0.1280922E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1491045 magnetization
Broyden mixing:
rms(total) = 0.91035E-02 rms(broyden)= 0.91004E-02
rms(prec ) = 0.10527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
4.5982 2.5164 2.4294 1.0074 1.0074 1.1242 1.0640 1.0640 0.8045 0.5892
0.5892 0.2889 0.5121 0.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21187.99908294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19465727
PAW double counting = 18939.41896338 -18794.95254800
entropy T*S EENTRO = 0.05184177
eigenvalues EBANDS = -2157.39762488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49689910 eV
energy without entropy = -383.54874087 energy(sigma->0) = -383.51417969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2980392E-02 (-0.2073246E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1490423 magnetization
Broyden mixing:
rms(total) = 0.62737E-02 rms(broyden)= 0.62715E-02
rms(prec ) = 0.76608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
5.3938 2.5327 2.5327 1.5034 1.5034 1.2165 0.9589 0.9589 0.8800 0.8800
0.7350 0.7350 0.4847 0.4560 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21188.74111227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19630669
PAW double counting = 18942.05302877 -18797.58655808
entropy T*S EENTRO = 0.05188451
eigenvalues EBANDS = -2156.66032339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49987949 eV
energy without entropy = -383.55176400 energy(sigma->0) = -383.51717433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9405056E-02 (-0.8468302E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1491316 magnetization
Broyden mixing:
rms(total) = 0.35490E-02 rms(broyden)= 0.35394E-02
rms(prec ) = 0.42568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
5.9669 2.7244 2.1503 2.1503 1.1442 1.1442 1.0560 1.0560 0.9682 0.9112
0.9112 0.6620 0.6620 0.2889 0.4855 0.4557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21191.29429470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19585991
PAW double counting = 18948.35832610 -18803.88986457
entropy T*S EENTRO = 0.05175822
eigenvalues EBANDS = -2154.11796379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50928455 eV
energy without entropy = -383.56104276 energy(sigma->0) = -383.52653728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2717497E-02 (-0.2183027E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1492633 magnetization
Broyden mixing:
rms(total) = 0.24822E-02 rms(broyden)= 0.24784E-02
rms(prec ) = 0.30406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
6.2924 2.8473 2.1882 2.1882 1.2816 1.2816 1.1042 1.1042 0.9260 0.9260
0.8734 0.8734 0.6863 0.6863 0.2889 0.4841 0.4563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21191.95308392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19306624
PAW double counting = 18947.34411848 -18802.87467193
entropy T*S EENTRO = 0.05175711
eigenvalues EBANDS = -2153.46008233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51200204 eV
energy without entropy = -383.56375916 energy(sigma->0) = -383.52925441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2791229E-02 (-0.1281392E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1491780 magnetization
Broyden mixing:
rms(total) = 0.16675E-02 rms(broyden)= 0.16654E-02
rms(prec ) = 0.21066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
6.9686 3.4223 2.3166 1.7090 1.7090 1.2606 1.2606 1.1529 1.1529 0.9599
0.9274 0.8512 0.8512 0.6806 0.6806 0.2889 0.4847 0.4560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21192.30041365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18852140
PAW double counting = 18946.80665274 -18802.33700540
entropy T*S EENTRO = 0.05178154
eigenvalues EBANDS = -2153.11122419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51479327 eV
energy without entropy = -383.56657481 energy(sigma->0) = -383.53205378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2407082E-02 (-0.1129785E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1491070 magnetization
Broyden mixing:
rms(total) = 0.10910E-02 rms(broyden)= 0.10880E-02
rms(prec ) = 0.13901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
7.4618 4.0070 2.3894 2.3894 1.4911 1.4911 1.1613 1.1613 1.1654 0.9377
0.9377 0.9438 0.9438 0.8465 0.6756 0.6756 0.2889 0.4844 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21192.74494166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18522657
PAW double counting = 18947.74983501 -18803.28049705
entropy T*S EENTRO = 0.05172673
eigenvalues EBANDS = -2152.66544426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51720035 eV
energy without entropy = -383.56892708 energy(sigma->0) = -383.53444260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1372517E-02 (-0.8781734E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1491164 magnetization
Broyden mixing:
rms(total) = 0.10315E-02 rms(broyden)= 0.10286E-02
rms(prec ) = 0.11648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5640
7.8791 3.9775 2.4250 2.4250 1.5466 1.5466 1.1436 1.1436 1.1371 1.1371
1.0243 0.8652 0.8652 0.6715 0.6715 0.2889 0.8439 0.4562 0.4843 0.7486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21192.85200522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18247932
PAW double counting = 18947.86808684 -18803.39853198
entropy T*S EENTRO = 0.05183967
eigenvalues EBANDS = -2152.55733581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51857287 eV
energy without entropy = -383.57041254 energy(sigma->0) = -383.53585276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2309670E-03 (-0.1303081E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1491219 magnetization
Broyden mixing:
rms(total) = 0.55413E-03 rms(broyden)= 0.55365E-03
rms(prec ) = 0.66933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5995
8.0320 4.3779 2.5715 2.5715 1.4090 1.4090 1.4703 1.4703 1.1157 1.1157
1.0684 0.9161 0.9161 0.8923 0.8923 0.7938 0.6695 0.6695 0.2889 0.4562
0.4844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21192.93936074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18228473
PAW double counting = 18948.00737887 -18803.53769213
entropy T*S EENTRO = 0.05178911
eigenvalues EBANDS = -2152.47009797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51880384 eV
energy without entropy = -383.57059294 energy(sigma->0) = -383.53606687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4899322E-03 (-0.2402053E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1491139 magnetization
Broyden mixing:
rms(total) = 0.58962E-03 rms(broyden)= 0.58905E-03
rms(prec ) = 0.66733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6309
8.4198 4.8017 2.6488 2.6488 1.7461 1.5321 1.5321 1.2406 1.2406 1.0397
1.0397 1.0830 1.0830 0.8915 0.8915 0.6707 0.6707 0.2889 0.4562 0.4843
0.7784 0.6906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21192.95204386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18156931
PAW double counting = 18947.74556797 -18803.27597510
entropy T*S EENTRO = 0.05178948
eigenvalues EBANDS = -2152.45709586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51929377 eV
energy without entropy = -383.57108325 energy(sigma->0) = -383.53655693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1393372E-03 (-0.4381307E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1490815 magnetization
Broyden mixing:
rms(total) = 0.41891E-03 rms(broyden)= 0.41854E-03
rms(prec ) = 0.46510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
8.6145 5.0825 2.7203 2.7203 1.9091 1.9091 1.3265 1.3265 1.1624 1.1624
1.1815 1.1815 0.9160 0.9160 0.9092 0.8930 0.8930 0.6706 0.6706 0.2889
0.4562 0.4843 0.7435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21192.98586737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18177397
PAW double counting = 18947.77642262 -18803.30690096
entropy T*S EENTRO = 0.05177301
eigenvalues EBANDS = -2152.42352867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51943311 eV
energy without entropy = -383.57120611 energy(sigma->0) = -383.53669078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9486344E-04 (-0.3370795E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1490706 magnetization
Broyden mixing:
rms(total) = 0.22451E-03 rms(broyden)= 0.22360E-03
rms(prec ) = 0.25474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6774
8.6668 5.5594 3.0782 2.4820 1.8622 1.8622 1.3659 1.3659 1.4540 1.4540
1.0787 1.0787 1.1160 0.9021 0.9021 0.2889 0.6707 0.6707 0.9635 0.9635
0.4562 0.4843 0.7660 0.7660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21192.99712277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18166196
PAW double counting = 18947.74671414 -18803.27724614
entropy T*S EENTRO = 0.05176691
eigenvalues EBANDS = -2152.41219636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51952797 eV
energy without entropy = -383.57129488 energy(sigma->0) = -383.53678361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4378020E-04 (-0.2098711E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1490717 magnetization
Broyden mixing:
rms(total) = 0.11459E-03 rms(broyden)= 0.11390E-03
rms(prec ) = 0.13675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6769
8.6917 5.6478 3.1239 2.4818 1.9340 1.9340 1.9293 1.3635 1.3635 1.4216
1.0953 1.0953 0.2889 0.8988 0.8988 1.0510 1.0510 0.6706 0.6706 0.4562
0.4843 0.9074 0.9074 0.7777 0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21192.99486924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18164434
PAW double counting = 18947.74277562 -18803.27329308
entropy T*S EENTRO = 0.05177826
eigenvalues EBANDS = -2152.41450194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51957175 eV
energy without entropy = -383.57135001 energy(sigma->0) = -383.53683117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2167132E-04 (-0.7952274E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1490750 magnetization
Broyden mixing:
rms(total) = 0.82383E-04 rms(broyden)= 0.82105E-04
rms(prec ) = 0.98735E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7010
8.7690 5.8646 3.4543 2.4312 2.4312 1.9274 1.5440 1.5440 1.4161 1.4161
1.2457 1.2457 1.0678 1.0678 0.9019 0.9019 0.2889 1.0090 1.0090 0.6706
0.6706 0.4562 0.4843 0.8181 0.8181 0.7728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21192.99181043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18158947
PAW double counting = 18947.70994239 -18803.24043741
entropy T*S EENTRO = 0.05178295
eigenvalues EBANDS = -2152.41755469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51959342 eV
energy without entropy = -383.57137637 energy(sigma->0) = -383.53685441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1752681E-04 (-0.6497023E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1490738 magnetization
Broyden mixing:
rms(total) = 0.76782E-04 rms(broyden)= 0.76677E-04
rms(prec ) = 0.85570E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
8.8557 6.1725 3.6738 2.5203 2.5203 2.2086 1.7554 1.7554 1.3867 1.3867
1.3332 1.0746 1.0746 0.2889 0.8970 0.8970 1.0496 1.0496 0.6706 0.6706
0.4562 0.4843 1.0280 0.8845 0.8845 0.7997 0.7503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21192.99637331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18165176
PAW double counting = 18947.70230232 -18803.23279211
entropy T*S EENTRO = 0.05177759
eigenvalues EBANDS = -2152.41307150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51961095 eV
energy without entropy = -383.57138854 energy(sigma->0) = -383.53687015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8609499E-05 (-0.2796541E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1490738 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.94518870
-Hartree energ DENC = -21192.99614343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18161801
PAW double counting = 18947.68804622 -18803.21852565
entropy T*S EENTRO = 0.05177791
eigenvalues EBANDS = -2152.41328692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51961956 eV
energy without entropy = -383.57139747 energy(sigma->0) = -383.53687886
--------------------------------------------------------------------------------------------------------
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 -57.6037 2 -57.5305 3 -57.8810 4 -57.6753 5 -57.5839
6 -58.0163 7 -93.1800 8 -93.4515 9 -93.3385 10 -93.0630
11 -93.0132 12 -93.2082 13 -93.5781 14 -93.2342 15 -93.0257
16 -93.0541 17 -79.4791 18 -79.9467 19 -80.3896 20 -80.1383
21 -79.5369 22 -79.8776 23 -80.4968 24 -80.2701 25 -72.2421
26 -72.4144 27 -72.5623 28 -72.0778 29 -72.3753 30 -72.5393
31 -41.7116 32 -41.6329 33 -43.5386 34 -41.3440 35 -41.2897
36 -41.3696 37 -41.6833 38 -41.7336 39 -41.6675 40 -44.7409
41 -44.5650 42 -40.0959 43 -39.9964 44 -40.0608 45 -40.0579
46 -39.9634 47 -40.0472 48 -43.1169 49 -43.1307 50 -43.2509
51 -43.2615 52 -41.8029 53 -41.7065 54 -43.6088 55 -41.4392
56 -41.3840 57 -41.4490 58 -41.8006 59 -41.8528 60 -41.7878
61 -44.8039 62 -44.7019 63 -40.0175 64 -39.9522 65 -40.0816
66 -40.0382 67 -40.0568 68 -40.0358 69 -43.1440 70 -43.1457
71 -43.1947 72 -43.2006
E-fermi : -5.4093 XC(G=0): -1.0402 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0543 2.00000
2 -24.9031 2.00000
3 -24.4878 2.00000
4 -24.3978 2.00000
5 -24.2281 2.00000
6 -24.2259 2.00000
7 -23.7006 2.00000
8 -23.6974 2.00000
9 -20.7425 2.00000
10 -20.7142 2.00000
11 -20.5552 2.00000
12 -20.5456 2.00000
13 -19.7951 2.00000
14 -19.7315 2.00000
15 -17.3117 2.00000
16 -17.2208 2.00000
17 -16.8298 2.00000
18 -16.7252 2.00000
19 -16.4177 2.00000
20 -16.3426 2.00000
21 -13.7566 2.00000
22 -13.7115 2.00000
23 -13.4322 2.00000
24 -13.3332 2.00000
25 -13.0277 2.00000
26 -12.9461 2.00000
27 -12.5264 2.00000
28 -12.4058 2.00000
29 -12.3871 2.00000
30 -12.3646 2.00000
31 -11.7919 2.00000
32 -11.7828 2.00000
33 -11.6592 2.00000
34 -11.6011 2.00000
35 -11.5310 2.00000
36 -11.5247 2.00000
37 -10.6741 2.00000
38 -10.6665 2.00000
39 -10.2928 2.00000
40 -10.2364 2.00000
41 -10.0288 2.00000
42 -9.9740 2.00000
43 -9.8676 2.00000
44 -9.8572 2.00000
45 -9.7905 2.00000
46 -9.7877 2.00000
47 -9.6980 2.00000
48 -9.6228 2.00000
49 -9.4920 2.00000
50 -9.4732 2.00000
51 -9.3906 2.00000
52 -9.3445 2.00000
53 -9.2431 2.00000
54 -9.1951 2.00000
55 -9.1395 2.00000
56 -9.1115 2.00000
57 -8.8402 2.00000
58 -8.8269 2.00000
59 -8.7434 2.00000
60 -8.6687 2.00000
61 -8.6110 2.00000
62 -8.5146 2.00000
63 -8.2928 2.00000
64 -8.2595 2.00000
65 -8.1872 2.00000
66 -8.1659 2.00000
67 -8.0134 2.00000
68 -7.9924 2.00000
69 -7.8385 2.00000
70 -7.7771 2.00000
71 -7.6824 2.00000
72 -7.6037 2.00000
73 -7.4558 2.00000
74 -7.3756 2.00000
75 -7.3042 2.00000
76 -7.2987 2.00000
77 -7.2161 2.00000
78 -7.0906 2.00000
79 -7.0621 2.00000
80 -7.0540 2.00000
81 -6.8788 2.00000
82 -6.8166 2.00000
83 -6.7350 2.00000
84 -6.6293 2.00000
85 -6.3156 2.00000
86 -6.2285 2.00000
87 -6.0391 2.00008
88 -6.0128 2.00017
89 -5.6336 2.06718
90 -5.6323 2.06665
91 -5.5701 1.98210
92 -5.5396 1.88382
93 -0.9143 -0.00000
94 -0.7047 -0.00000
95 -0.5117 -0.00000
96 -0.4879 -0.00000
97 -0.3149 -0.00000
98 -0.2714 -0.00000
99 -0.0977 -0.00000
100 -0.0361 0.00000
101 0.0645 0.00000
102 0.2016 0.00000
103 0.2241 0.00000
104 0.2535 0.00000
105 0.2975 0.00000
106 0.3525 0.00000
107 0.4069 0.00000
108 0.4263 0.00000
109 0.4881 0.00000
110 0.5012 0.00000
111 0.5229 0.00000
112 0.5778 0.00000
113 0.6056 0.00000
114 0.6722 0.00000
115 0.6997 0.00000
116 0.7138 0.00000
117 0.7337 0.00000
118 0.7873 0.00000
119 0.8183 0.00000
120 0.8309 0.00000
121 0.8594 0.00000
122 0.8833 0.00000
123 0.9132 0.00000
124 0.9300 0.00000
125 1.0020 0.00000
126 1.0243 0.00000
127 1.0539 0.00000
128 1.0638 0.00000
129 1.0833 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.080 1.332 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.004 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.117 0.086 0.004 -0.007 1.594 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3062.17161 5547.66220 6245.09912 1029.56030 1064.40384 -902.50888
Hartree 5134.39594 7575.44015 8483.15474 801.40715 899.23987 -861.61908
E(xc) -724.09507 -723.61192 -724.12849 0.69300 0.39655 0.01066
Local -10176.76629-15085.87206-16733.01918 -1788.11815 -1950.09542 1776.76998
n-local -63.38734 -63.69395 -66.38275 0.37590 0.68498 1.16977
augment 10.06655 9.32224 11.90874 -2.15142 -0.62482 -0.49932
Kinetic 2734.17910 2717.10599 2758.92918 -41.82219 -13.99290 -13.04249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6727535 -10.8846237 -11.6758881 -0.0554051 0.0120867 0.2806386
in kB -1.8999604 -1.9376775 -2.0785381 -0.0098632 0.0021517 0.0499592
external PRESSURE = -1.9720587 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
-----------------------------------------------------------------------------------------------
0.896E+02 -.165E+02 0.116E+03 -.882E+02 0.163E+02 -.113E+03 -.139E+01 0.184E+00 -.338E+01 0.208E-03 0.458E-04 -.437E-04
-.253E+02 0.126E+03 -.784E+02 0.236E+02 -.123E+03 0.776E+02 0.172E+01 -.248E+01 0.787E+00 0.224E-03 0.311E-04 0.128E-03
-.437E+02 0.810E+01 0.435E+02 0.414E+02 -.628E+01 -.431E+02 0.224E+01 -.181E+01 -.409E+00 0.135E-03 0.407E-04 -.274E-04
-.653E+02 -.786E+01 0.123E+03 0.641E+02 0.639E+01 -.120E+03 0.112E+01 0.147E+01 -.326E+01 -.360E-04 0.102E-03 0.880E-05
0.823E+02 0.447E+02 -.654E+02 -.793E+02 -.449E+02 0.646E+02 -.304E+01 0.961E-01 0.868E+00 0.287E-04 0.542E-04 0.552E-04
0.118E+03 0.897E+02 0.727E+02 -.115E+03 -.894E+02 -.719E+02 -.296E+01 -.218E+00 -.838E+00 0.477E-04 0.968E-04 0.266E-04
0.121E+02 0.209E+02 -.252E+01 -.847E+01 -.211E+02 0.246E+01 -.358E+01 0.196E+00 0.738E-01 0.192E-03 0.376E-04 0.566E-04
0.669E+01 -.261E+02 0.580E+02 -.602E+01 0.227E+02 -.589E+02 -.651E+00 0.338E+01 0.857E+00 0.195E-03 -.134E-04 -.132E-04
0.175E+03 -.127E+03 -.125E+02 -.177E+03 0.129E+03 0.131E+02 0.238E+01 -.206E+01 -.611E+00 0.167E-03 0.250E-03 0.497E-04
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0.131E+02 0.520E+02 0.767E+02 -.155E+02 -.500E+02 -.777E+02 0.245E+01 -.200E+01 0.960E+00 -.550E-05 0.739E-04 0.375E-04
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-.150E+02 -.747E+02 -.133E+03 0.139E+02 0.751E+02 0.135E+03 0.782E+00 -.477E+00 -.230E+01 0.234E-03 0.569E-04 -.329E-04
-.110E+02 -.177E+03 0.183E+02 0.103E+02 0.178E+03 -.194E+02 0.780E+00 -.157E+01 0.845E+00 0.916E-04 -.152E-03 -.149E-03
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.250E+02 0.156E+01 -.286E+02 0.288E-03 0.209E-04 0.169E-03
0.146E+03 -.344E+01 0.477E+02 -.145E+03 -.656E+01 -.587E+02 -.103E+01 0.998E+01 0.110E+02 0.303E-03 0.201E-03 0.122E-03
-.103E+02 -.252E+03 -.162E+03 -.189E+02 0.244E+03 0.179E+03 0.292E+02 0.788E+01 -.172E+02 0.340E-03 0.982E-05 0.664E-04
0.807E+02 -.233E+03 0.241E+03 -.116E+03 0.245E+03 -.248E+03 0.355E+02 -.118E+02 0.712E+01 0.255E-03 -.138E-03 0.996E-05
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-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.334E+02 0.103E+02 -.142E+02 -.154E-04 0.979E-04 0.218E-04
0.130E+03 0.633E+02 -.543E+02 -.129E+03 -.649E+02 0.549E+02 -.320E+00 0.157E+01 -.655E+00 0.135E-03 0.122E-03 0.268E-03
0.103E+03 0.132E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.241E+01 0.154E+02 -.257E+01 -.209E-04 0.282E-03 -.452E-04
0.208E+03 -.306E+02 -.701E+02 -.208E+03 0.209E+02 0.795E+02 -.279E+00 0.963E+01 -.936E+01 -.979E-04 0.155E-03 -.104E-03
-.110E+03 -.961E+02 -.413E+02 0.111E+03 0.969E+02 0.412E+02 -.575E+00 -.854E+00 0.227E+00 0.880E-04 0.151E-03 -.480E-04
-.832E+02 -.128E+03 0.177E+03 0.752E+02 0.142E+03 -.177E+03 0.784E+01 -.135E+02 0.212E-01 -.104E-03 0.369E-04 -.322E-05
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0.202E+02 0.431E+02 0.690E+02 -.203E+02 -.470E+02 -.726E+02 0.116E+00 0.384E+01 0.361E+01 0.544E-04 0.163E-04 -.194E-04
0.655E+02 -.538E+02 0.447E+02 -.691E+02 0.573E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.470E-04 0.587E-05 -.100E-04
-.389E+02 -.851E+02 -.287E+02 0.448E+02 0.905E+02 0.273E+02 -.581E+01 -.541E+01 0.144E+01 0.570E-04 0.663E-05 0.154E-04
0.269E+01 0.718E+02 0.267E+02 -.317E+01 -.759E+02 -.302E+02 0.482E+00 0.404E+01 0.350E+01 0.619E-04 0.117E-04 0.257E-04
0.126E+02 0.438E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.184E+01 0.179E+01 -.474E+01 0.544E-04 0.433E-05 0.469E-04
-.528E+02 0.152E+02 -.309E+02 0.580E+02 -.142E+02 0.316E+02 -.522E+01 -.102E+01 -.652E+00 0.522E-04 0.874E-05 0.317E-04
-.507E+02 -.347E+02 0.778E+01 0.554E+02 0.373E+02 -.781E+01 -.470E+01 -.261E+01 0.244E-01 0.230E-04 0.469E-05 -.242E-05
0.112E+01 0.326E+02 0.653E+02 -.130E+01 -.356E+02 -.698E+02 0.173E+00 0.301E+01 0.443E+01 0.325E-04 0.152E-04 -.126E-04
-.796E+01 0.335E+02 -.424E+02 0.813E+01 -.368E+02 0.466E+02 -.190E+00 0.338E+01 -.424E+01 0.356E-04 0.184E-04 0.475E-05
-.727E+02 -.916E+02 -.359E+02 0.791E+02 0.967E+02 0.374E+02 -.637E+01 -.510E+01 -.150E+01 0.519E-04 -.684E-05 0.140E-04
-.727E+02 -.481E+02 0.714E+02 0.799E+02 0.497E+02 -.753E+02 -.717E+01 -.163E+01 0.387E+01 0.302E-04 -.409E-04 0.177E-04
0.299E+02 -.470E+02 -.379E+02 -.302E+02 0.489E+02 0.403E+02 0.307E+00 -.193E+01 -.241E+01 0.301E-04 0.289E-04 0.270E-04
0.520E+02 -.357E+02 0.375E+02 -.536E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 -.724E-05 0.497E-04 -.859E-05
0.324E+02 0.506E+02 -.233E+02 -.332E+02 -.536E+02 0.236E+02 0.820E+00 0.299E+01 -.286E+00 0.156E-04 -.155E-04 0.256E-04
0.232E+01 -.336E+01 -.554E+02 -.880E+00 0.435E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.576E-04 0.432E-05 0.477E-04
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.285E+01 0.907E+00 -.780E+00 0.774E-04 -.210E-04 0.829E-04
0.396E+02 0.564E+02 -.510E+01 -.417E+02 -.587E+02 0.573E+01 0.205E+01 0.225E+01 -.631E+00 -.204E-04 -.443E-04 0.549E-04
-.349E+02 -.110E+02 0.612E+02 0.405E+02 0.143E+02 -.642E+02 -.565E+01 -.332E+01 0.299E+01 0.196E-03 0.133E-03 -.115E-03
0.835E+02 0.106E+01 0.623E+02 -.895E+02 0.358E+00 -.659E+02 0.602E+01 -.142E+01 0.363E+01 -.198E-03 0.722E-04 -.132E-03
0.335E+02 -.777E+02 -.370E+02 -.336E+02 0.845E+02 0.396E+02 0.648E-01 -.674E+01 -.262E+01 -.151E-04 0.540E-04 0.235E-05
0.835E+02 0.408E+01 0.468E+02 -.883E+02 -.496E+01 -.521E+02 0.486E+01 0.884E+00 0.523E+01 -.595E-04 0.203E-04 -.459E-04
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.709E+02 0.273E+01 -.306E+01 0.329E+01 -.796E-05 0.330E-04 0.678E-07
-.829E+02 -.477E+01 0.438E+02 0.880E+02 0.528E+01 -.453E+02 -.506E+01 -.513E+00 0.143E+01 -.165E-04 0.249E-04 0.817E-05
-.314E+02 0.101E+03 -.195E+02 0.311E+02 -.109E+03 0.175E+02 0.275E+00 0.779E+01 0.200E+01 -.843E-05 -.536E-05 0.138E-04
0.392E+02 -.174E+02 0.298E+02 -.420E+02 0.206E+02 -.331E+02 0.283E+01 -.326E+01 0.326E+01 0.113E-04 0.239E-04 -.147E-05
0.135E+02 -.889E+01 -.742E+02 -.137E+02 0.110E+02 0.792E+02 0.211E+00 -.212E+01 -.495E+01 0.706E-05 0.170E-04 0.275E-04
0.453E+02 0.615E+02 -.200E+02 -.477E+02 -.663E+02 0.203E+02 0.251E+01 0.474E+01 -.224E+00 0.129E-04 0.127E-04 0.196E-04
0.373E+02 0.757E+02 0.158E+02 -.387E+02 -.809E+02 -.162E+02 0.142E+01 0.518E+01 0.340E+00 0.243E-04 0.476E-04 0.106E-04
0.362E+02 -.762E+01 0.678E+02 -.376E+02 0.995E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 0.171E-04 0.248E-04 0.167E-04
0.581E+02 0.315E+01 -.239E+02 -.612E+02 -.931E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 0.277E-04 0.203E-04 -.120E-05
-.217E+02 0.126E+03 -.137E+02 0.225E+02 -.135E+03 0.136E+02 -.785E+00 0.825E+01 0.904E-01 -.148E-05 0.318E-04 0.267E-04
0.160E+02 0.301E+02 0.111E+03 -.192E+02 -.310E+02 -.118E+03 0.317E+01 0.823E+00 0.762E+01 0.280E-05 0.221E-04 0.220E-04
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.612E-05 0.441E-04 0.915E-05
-.693E+02 0.204E+01 0.334E+02 0.713E+02 -.206E+01 -.358E+02 -.197E+01 0.111E-01 0.237E+01 -.351E-04 0.532E-04 0.101E-04
0.114E+02 -.512E+02 -.264E+02 -.131E+02 0.538E+02 0.266E+02 0.169E+01 -.254E+01 -.260E+00 0.373E-04 -.326E-04 -.140E-04
0.159E+01 0.142E+02 -.519E+02 -.262E+01 -.164E+02 0.539E+02 0.104E+01 0.220E+01 -.193E+01 0.251E-04 0.345E-04 -.308E-04
0.251E+02 -.338E+02 0.141E+01 -.281E+02 0.338E+02 -.117E+01 0.298E+01 0.126E-01 -.225E+00 0.495E-04 -.160E-04 -.178E-04
-.229E+02 -.643E+02 0.760E+00 0.240E+02 0.671E+02 -.219E+00 -.102E+01 -.285E+01 -.525E+00 -.741E-05 -.760E-04 -.182E-05
0.196E+02 0.333E+02 0.658E+02 -.232E+02 -.387E+02 -.691E+02 0.357E+01 0.538E+01 0.324E+01 0.433E-04 0.859E-04 0.624E-04
-.895E+02 -.248E+02 0.533E+02 0.964E+02 0.254E+02 -.560E+02 -.674E+01 -.606E+00 0.264E+01 -.134E-03 -.230E-04 0.680E-04
-.782E+02 0.415E+02 -.377E+02 0.826E+02 -.466E+02 0.397E+02 -.448E+01 0.518E+01 -.196E+01 -.121E-03 0.125E-03 -.590E-04
-.672E+02 -.724E+02 0.136E+02 0.707E+02 0.778E+02 -.163E+02 -.355E+01 -.549E+01 0.276E+01 -.105E-03 -.142E-03 0.632E-04
-----------------------------------------------------------------------------------------------
-.427E+02 0.220E+02 0.917E+02 0.128E-12 -.568E-13 -.924E-13 0.427E+02 -.220E+02 -.917E+02 0.291E-02 0.282E-02 0.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64418 10.90832 6.33694 -0.014130 0.003580 0.000385
11.02204 8.72910 8.53335 -0.002472 -0.004808 0.003454
13.76934 10.60486 6.17817 -0.010347 0.006595 0.007250
17.61548 6.74572 4.64141 0.001410 -0.010850 -0.001397
15.69856 7.58379 6.94701 -0.013094 -0.016378 -0.007997
15.30996 4.75128 4.01898 -0.005341 -0.001482 0.001969
10.07124 10.24735 8.00184 0.066653 0.025957 0.012151
12.29861 11.75427 6.27315 0.015397 0.014925 -0.006524
6.91411 9.91969 8.34225 0.067149 0.010119 -0.023613
5.24506 8.25995 10.19182 0.001321 -0.012332 0.017838
6.79342 6.94529 7.85395 0.008111 -0.018701 0.004339
17.47345 7.41353 6.39700 0.025637 0.031060 -0.009161
17.13651 4.96426 4.37332 0.001069 0.008514 -0.002372
19.46225 9.81224 6.90122 0.006820 0.048863 -0.010289
19.19296 11.98889 8.96337 -0.290724 -0.094086 -0.109105
18.27917 12.50826 6.12393 0.083077 -0.034509 -0.276888
10.17139 11.45287 9.13106 -0.029411 -0.031224 -0.000193
8.48589 9.80689 7.88270 -0.096690 -0.016250 0.012130
12.34948 12.63905 7.70087 -0.019300 0.005433 0.005426
12.31002 12.77214 4.95646 -0.045333 0.015972 0.016756
18.33319 6.43448 7.41711 0.028426 -0.046105 0.000031
18.15067 8.91672 6.47099 -0.026694 -0.042333 0.002523
17.59466 4.19034 5.78667 0.003544 -0.012008 0.004798
18.02713 4.22532 3.17448 -0.001682 -0.002116 -0.027018
6.32589 8.34555 8.81383 -0.006715 0.004682 -0.003150
6.83062 7.19163 6.14976 -0.020946 0.002607 -0.007046
3.81921 9.22584 10.08486 -0.007481 -0.002362 -0.014250
18.99654 11.43374 7.30726 0.050093 0.014432 0.108157
18.61484 12.12123 4.47405 -0.190773 0.092189 0.262189
20.77228 12.38449 9.50882 0.364931 0.071847 0.013181
10.63080 10.10004 5.58619 0.005215 -0.001472 -0.003573
9.89606 11.65098 6.00651 -0.011742 0.000684 -0.001668
10.88357 12.09638 8.93525 0.019667 0.013298 -0.009081
10.92204 7.90896 7.80617 0.001310 -0.003823 -0.000194
10.64184 8.36764 9.50091 0.002507 0.000521 0.000004
12.09354 8.94857 8.65750 -0.005399 0.000693 -0.001874
14.72477 11.15324 6.16884 0.003498 0.024322 -0.004688
13.72734 9.99017 5.26593 -0.012470 0.006447 -0.015560
13.79696 9.92310 7.03983 -0.023311 0.013791 0.011936
13.10635 13.22616 7.85399 0.005753 0.009363 -0.000306
13.16084 12.94537 4.52590 0.025347 0.008165 -0.011132
6.74229 10.83366 9.51164 -0.002205 -0.001844 0.002318
6.15030 10.45211 7.17639 -0.004219 -0.002600 -0.003268
4.85903 6.82581 10.31408 0.001192 0.001938 0.003475
5.93649 8.74712 11.42015 0.003762 0.004141 -0.005896
8.17131 6.51250 8.22780 -0.001555 0.000751 0.000408
5.79951 5.87773 8.15922 -0.004160 -0.001414 -0.001272
7.62308 7.67343 5.73167 0.005141 -0.000098 -0.002518
5.97608 7.40728 5.64061 0.005597 -0.001882 0.002860
3.81420 10.17810 10.44020 0.000364 0.005512 0.000796
3.13952 9.10721 9.33740 0.007176 0.001129 0.009845
17.03247 7.38049 3.95203 0.003776 0.004136 0.004486
18.67525 6.84796 4.34760 0.002609 0.002535 -0.003314
18.28441 5.49158 7.15414 0.008918 0.015855 0.009476
15.12776 8.24097 6.27698 0.012000 -0.012540 -0.021323
15.65812 8.01823 7.95710 0.007618 -0.008268 0.016706
15.19139 6.60806 6.98199 0.013104 -0.028078 0.011104
15.03021 3.68902 3.94921 0.006799 -0.003322 0.003490
15.03173 5.23397 3.06837 -0.001333 0.000813 0.002709
14.69700 5.20852 4.81019 -0.000476 -0.000281 0.005918
17.67631 3.22335 5.75289 0.005868 0.013229 -0.004039
17.63146 4.14338 2.29313 0.006280 0.005634 0.018730
20.12330 9.23823 8.11126 0.002079 -0.003466 0.002230
20.41387 9.80571 5.75135 0.000120 -0.005003 0.002985
18.36619 13.22987 9.06180 0.018686 0.000984 0.003457
18.70098 10.92866 9.88740 0.016008 0.006124 0.013326
16.78687 12.49245 6.23610 -0.011098 0.004813 0.013713
18.78971 13.88537 6.39217 -0.005648 -0.007056 0.016620
18.12217 11.35444 4.02693 -0.035451 -0.065752 -0.031958
19.55957 12.19345 4.11382 0.149031 0.004026 -0.053632
21.41704 11.63929 9.77521 -0.084654 0.088502 -0.022480
21.28511 13.16689 9.09882 -0.078206 -0.101736 0.067604
-----------------------------------------------------------------------------------
total drift: -0.013670 -0.038298 0.019797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5196195583 eV
energy without entropy= -383.5713974692 energy(sigma->0) = -383.53687886
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.506 0.017 2.196
4 0.672 1.492 0.013 2.177
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.335 1.961
8 0.672 0.961 0.318 1.950
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.949
14 0.673 0.967 0.273 1.914
15 0.678 0.984 0.239 1.901
16 0.679 0.976 0.238 1.893
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
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 2.199 0.006 3.178
29 0.961 2.240 0.014 3.216
30 0.965 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 314.859
User time (sec): 310.316
System time (sec): 4.543
Elapsed time (sec): 314.923
Maximum memory used (kb): 2841420.
Average memory used (kb): N/A
Minor page faults: 258025
Major page faults: 0
Voluntary context switches: 3801