./iterations/neb0_image04_iter15_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 01:16:55
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 56 1.10 57 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 1.66 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 1.72 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 1.66
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 1.72
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 0.499 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)
0.354801390 0.545419890 0.422456530
0.367399350 0.436456540 0.568888030
0.458997790 0.530205460 0.411886600
0.587181830 0.337275930 0.309428410
0.523264890 0.379221670 0.463127990
0.510328760 0.237558220 0.267927980
0.335720730 0.512376110 0.533462710
0.409962260 0.587700420 0.418209840
0.230476380 0.495997060 0.556148020
0.174832970 0.412993930 0.679452670
0.226449860 0.347274590 0.523606330
0.582449490 0.370691530 0.426457320
0.571216050 0.248201320 0.291551170
0.648744370 0.490620610 0.460085110
0.639702490 0.599410950 0.597531680
0.609322410 0.625405350 0.408116560
0.339037020 0.572649960 0.608740680
0.282857480 0.490356090 0.525516770
0.411643590 0.631960960 0.513390350
0.410331120 0.638596330 0.330434100
0.611101660 0.321715420 0.494470020
0.605024140 0.445830840 0.431407290
0.586490950 0.209514200 0.385782600
0.600909850 0.211249490 0.211626820
0.210860570 0.417285800 0.587586940
0.227684440 0.359595260 0.409988320
0.127307390 0.461295390 0.672313740
0.633230540 0.571698570 0.487181180
0.620471570 0.606095860 0.298288020
0.692448230 0.619222760 0.633898470
0.354359060 0.505002900 0.372409530
0.329864310 0.582558290 0.400431940
0.362786160 0.604822250 0.595681620
0.364068190 0.395450840 0.520407590
0.354726790 0.418386940 0.633392730
0.403114230 0.447431980 0.577166190
0.490831910 0.557664150 0.411245470
0.457586730 0.499496410 0.351049570
0.459913300 0.496115310 0.469339310
0.436880120 0.661308430 0.523602380
0.438695770 0.647268750 0.301720540
0.224739750 0.541685240 0.634115410
0.205005990 0.522605080 0.478429240
0.161963050 0.341291800 0.687602430
0.197880260 0.437354630 0.761341550
0.272377980 0.325626740 0.548524770
0.193316030 0.293887450 0.543945890
0.254103890 0.383674810 0.382109590
0.199202290 0.370364580 0.376039030
0.127136700 0.508906550 0.696015100
0.104650040 0.455364560 0.622494940
0.567750990 0.369019730 0.263474880
0.622507310 0.342394190 0.289839780
0.609481040 0.274576740 0.476947420
0.504229620 0.412099670 0.418451740
0.521937650 0.400914290 0.530494220
0.506378240 0.330409230 0.465468010
0.501005660 0.184446650 0.263276850
0.501060790 0.261699880 0.204553280
0.489899060 0.260429170 0.320674600
0.589205230 0.161167670 0.383527210
0.587716780 0.207164700 0.152883840
0.670776190 0.461904490 0.540747060
0.680467710 0.490278360 0.383425050
0.612215000 0.661499380 0.604135190
0.623372240 0.546428290 0.659199590
0.559571770 0.624608360 0.415760900
0.626322340 0.694255130 0.426177760
0.604078900 0.567714900 0.268483000
0.651995970 0.609671820 0.274264660
0.713903930 0.581962110 0.651684600
0.709503420 0.658337350 0.606589550
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)
0.35480139 0.54541989 0.42245653
0.36739935 0.43645654 0.56888803
0.45899779 0.53020546 0.41188660
0.58718183 0.33727593 0.30942841
0.52326489 0.37922167 0.46312799
0.51032876 0.23755822 0.26792798
0.33572073 0.51237611 0.53346271
0.40996226 0.58770042 0.41820984
0.23047638 0.49599706 0.55614802
0.17483297 0.41299393 0.67945267
0.22644986 0.34727459 0.52360633
0.58244949 0.37069153 0.42645732
0.57121605 0.24820132 0.29155117
0.64874437 0.49062061 0.46008511
0.63970249 0.59941095 0.59753168
0.60932241 0.62540535 0.40811656
0.33903702 0.57264996 0.60874068
0.28285748 0.49035609 0.52551677
0.41164359 0.63196096 0.51339035
0.41033112 0.63859633 0.33043410
0.61110166 0.32171542 0.49447002
0.60502414 0.44583084 0.43140729
0.58649095 0.20951420 0.38578260
0.60090985 0.21124949 0.21162682
0.21086057 0.41728580 0.58758694
0.22768444 0.35959526 0.40998832
0.12730739 0.46129539 0.67231374
0.63323054 0.57169857 0.48718118
0.62047157 0.60609586 0.29828802
0.69244823 0.61922276 0.63389847
0.35435906 0.50500290 0.37240953
0.32986431 0.58255829 0.40043194
0.36278616 0.60482225 0.59568162
0.36406819 0.39545084 0.52040759
0.35472679 0.41838694 0.63339273
0.40311423 0.44743198 0.57716619
0.49083191 0.55766415 0.41124547
0.45758673 0.49949641 0.35104957
0.45991330 0.49611531 0.46933931
0.43688012 0.66130843 0.52360238
0.43869577 0.64726875 0.30172054
0.22473975 0.54168524 0.63411541
0.20500599 0.52260508 0.47842924
0.16196305 0.34129180 0.68760243
0.19788026 0.43735463 0.76134155
0.27237798 0.32562674 0.54852477
0.19331603 0.29388745 0.54394589
0.25410389 0.38367481 0.38210959
0.19920229 0.37036458 0.37603903
0.12713670 0.50890655 0.69601510
0.10465004 0.45536456 0.62249494
0.56775099 0.36901973 0.26347488
0.62250731 0.34239419 0.28983978
0.60948104 0.27457674 0.47694742
0.50422962 0.41209967 0.41845174
0.52193765 0.40091429 0.53049422
0.50637824 0.33040923 0.46546801
0.50100566 0.18444665 0.26327685
0.50106079 0.26169988 0.20455328
0.48989906 0.26042917 0.32067460
0.58920523 0.16116767 0.38352721
0.58771678 0.20716470 0.15288384
0.67077619 0.46190449 0.54074706
0.68046771 0.49027836 0.38342505
0.61221500 0.66149938 0.60413519
0.62337224 0.54642829 0.65919959
0.55957177 0.62460836 0.41576090
0.62632234 0.69425513 0.42617776
0.60407890 0.56771490 0.26848300
0.65199597 0.60967182 0.27426466
0.71390393 0.58196211 0.65168460
0.70950342 0.65833735 0.60658955
position of ions in cartesian coordinates (Angst):
10.64404170 10.90839780 6.33684795
11.02198050 8.72913080 8.53332045
13.76993370 10.60410920 6.17829900
17.61545490 6.74551860 4.64142615
15.69794670 7.58443340 6.94691985
15.30986280 4.75116440 4.01891970
10.07162190 10.24752220 8.00194065
12.29886780 11.75400840 6.27314760
6.91429140 9.91994120 8.34222030
5.24498910 8.25987860 10.19179005
6.79349580 6.94549180 7.85409495
17.47348470 7.41383060 6.39685980
17.13648150 4.96402640 4.37326755
19.46233110 9.81241220 6.90127665
19.19107470 11.98821900 8.96297520
18.27967230 12.50810700 6.12174840
10.17111060 11.45299920 9.13111020
8.48572440 9.80712180 7.88275155
12.34930770 12.63921920 7.70085525
12.30993360 12.77192660 4.95651150
18.33304980 6.43430840 7.41705030
18.15072420 8.91661680 6.47110935
17.59472850 4.19028400 5.78673900
18.02729550 4.22498980 3.17440230
6.32581710 8.34571600 8.81380410
6.83053320 7.19190520 6.14982480
3.81922170 9.22590780 10.08470610
18.99691620 11.43397140 7.30771770
18.61414710 12.12191720 4.47432030
20.77344690 12.38445520 9.50847705
10.63077180 10.10005800 5.58614295
9.89592930 11.65116580 6.00647910
10.88358480 12.09644500 8.93522430
10.92204570 7.90901680 7.80611385
10.64180370 8.36773880 9.50089095
12.09342690 8.94863960 8.65749285
14.72495730 11.15328300 6.16868205
13.72760190 9.98992820 5.26574355
13.79739900 9.92230620 7.04008965
13.10640360 13.22616860 7.85403570
13.16087310 12.94537500 4.52580810
6.74219250 10.83370480 9.51173115
6.15017970 10.45210160 7.17643860
4.85889150 6.82583600 10.31403645
5.93640780 8.74709260 11.42012325
8.17133940 6.51253480 8.22787155
5.79948090 5.87774900 8.15918835
7.62311670 7.67349620 5.73164385
5.97606870 7.40729160 5.64058545
3.81410100 10.17813100 10.44022650
3.13950120 9.10729120 9.33742410
17.03252970 7.38039460 3.95212320
18.67521930 6.84788380 4.34759670
18.28443120 5.49153480 7.15421130
15.12688860 8.24199340 6.27677610
15.65812950 8.01828580 7.95741330
15.19134720 6.60818460 6.98202015
15.03016980 3.68893300 3.94915275
15.03182370 5.23399760 3.06829920
14.69697180 5.20858340 4.81011900
17.67615690 3.22335340 5.75290815
17.63150340 4.14329400 2.29325760
20.12328570 9.23808980 8.11120590
20.41403130 9.80556720 5.75137575
18.36645000 13.22998760 9.06202785
18.70116720 10.92856580 9.88799385
16.78715310 12.49216720 6.23641350
18.78967020 13.88510260 6.39266640
18.12236700 11.35429800 4.02724500
19.55987910 12.19343640 4.11396990
21.41711790 11.63924220 9.77526900
21.28510260 13.16674700 9.09884325
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2378
Maximum index for augmentation-charges 4253 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1618970E+04 (-0.4228061E+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 = 14854.41404396
-Hartree energ DENC = -20372.40065622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76066044
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01766432
eigenvalues EBANDS = -932.63651468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.96982137 eV
energy without entropy = 1618.98748569 energy(sigma->0) = 1618.97570948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320950E+04 (-0.1241986E+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 = 14854.41404396
-Hartree energ DENC = -20372.40065622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76066044
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04753770
eigenvalues EBANDS = -2253.65123902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.02029905 eV
energy without entropy = 297.97276135 energy(sigma->0) = 298.00445315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521292E+03 (-0.6485521E+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 = 14854.41404396
-Hartree energ DENC = -20372.40065622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76066044
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01936274
eigenvalues EBANDS = -2905.75230651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10894340 eV
energy without entropy = -354.12830614 energy(sigma->0) = -354.11539764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7915149E+02 (-0.7881067E+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 = 14854.41404396
-Hartree energ DENC = -20372.40065622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76066044
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03039358
eigenvalues EBANDS = -2984.91482297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26042902 eV
energy without entropy = -433.29082260 energy(sigma->0) = -433.27056021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844739E+01 (-0.1842484E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2941802 magnetization
Broyden mixing:
rms(total) = 0.42664E+01 rms(broyden)= 0.42639E+01
rms(prec ) = 0.44266E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -20372.40065622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76066044
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03058954
eigenvalues EBANDS = -2986.75975819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10516828 eV
energy without entropy = -435.13575782 energy(sigma->0) = -435.11536479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4604329E+02 (-0.1504826E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3971165 magnetization
Broyden mixing:
rms(total) = 0.20845E+01 rms(broyden)= 0.20838E+01
rms(prec ) = 0.21224E+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 = 14854.41404396
-Hartree energ DENC = -20799.18034763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11334205
PAW double counting = 10129.14535481 -9983.66108992
entropy T*S EENTRO = 0.04272512
eigenvalues EBANDS = -2534.17761400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06188003 eV
energy without entropy = -389.10460514 energy(sigma->0) = -389.07612173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3494701E+01 (-0.1253877E+01)
number of electron 184.0000003 magnetization
augmentation part 6.1011204 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10420E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -20939.18458872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31889036
PAW double counting = 15039.30939433 -14894.54499232
entropy T*S EENTRO = 0.04411982
eigenvalues EBANDS = -2398.16575175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56717873 eV
energy without entropy = -385.61129855 energy(sigma->0) = -385.58188534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1432589E+01 (-0.2535366E+00)
number of electron 184.0000003 magnetization
augmentation part 6.1988971 magnetization
Broyden mixing:
rms(total) = 0.43216E+00 rms(broyden)= 0.43208E+00
rms(prec ) = 0.45085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2563 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21009.42753292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28799195
PAW double counting = 17261.52413222 -17116.96926952
entropy T*S EENTRO = 0.02841901
eigenvalues EBANDS = -2330.23407996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13458968 eV
energy without entropy = -384.16300869 energy(sigma->0) = -384.14406268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5481903E+00 (-0.9997097E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1694593 magnetization
Broyden mixing:
rms(total) = 0.11004E+00 rms(broyden)= 0.10988E+00
rms(prec ) = 0.12958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
2.3024 1.1234 0.9771 0.9771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21089.54053247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44182308
PAW double counting = 18923.49938140 -18779.24639794
entropy T*S EENTRO = 0.01896482
eigenvalues EBANDS = -2253.41538785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58639940 eV
energy without entropy = -383.60536422 energy(sigma->0) = -383.59272101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7598729E-01 (-0.1503568E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1589077 magnetization
Broyden mixing:
rms(total) = 0.76909E-01 rms(broyden)= 0.76796E-01
rms(prec ) = 0.92745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.2380 1.3847 1.0304 1.0304 0.6814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21108.36925693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00966675
PAW double counting = 19020.47783006 -18876.19394773
entropy T*S EENTRO = 0.04102543
eigenvalues EBANDS = -2235.13147926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51041211 eV
energy without entropy = -383.55143755 energy(sigma->0) = -383.52408726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2336606E-01 (-0.3386716E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1557780 magnetization
Broyden mixing:
rms(total) = 0.52563E-01 rms(broyden)= 0.52525E-01
rms(prec ) = 0.68202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
2.1272 2.1272 1.1808 1.1808 0.9887 0.6373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21121.27173649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25108782
PAW double counting = 19002.57735498 -18858.23701645
entropy T*S EENTRO = 0.04251134
eigenvalues EBANDS = -2222.50499679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48704605 eV
energy without entropy = -383.52955739 energy(sigma->0) = -383.50121650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1614255E-01 (-0.1132362E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1556278 magnetization
Broyden mixing:
rms(total) = 0.47399E-01 rms(broyden)= 0.47286E-01
rms(prec ) = 0.57985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
2.2439 2.2439 1.1761 1.1761 0.9447 0.8656 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21143.22761009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67098248
PAW double counting = 18993.43156146 -18849.01800459
entropy T*S EENTRO = 0.04088900
eigenvalues EBANDS = -2201.02447131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47090350 eV
energy without entropy = -383.51179250 energy(sigma->0) = -383.48453316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7105659E-02 (-0.1216142E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1531117 magnetization
Broyden mixing:
rms(total) = 0.35037E-01 rms(broyden)= 0.35019E-01
rms(prec ) = 0.44823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
2.3684 2.3684 1.2006 1.2006 1.0549 0.7639 0.7639 0.6042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21150.95726856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81099992
PAW double counting = 18991.92862434 -18847.50453187
entropy T*S EENTRO = 0.04286385
eigenvalues EBANDS = -2193.44023506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46379784 eV
energy without entropy = -383.50666169 energy(sigma->0) = -383.47808579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4670047E-02 (-0.3483068E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1511132 magnetization
Broyden mixing:
rms(total) = 0.45491E-01 rms(broyden)= 0.45266E-01
rms(prec ) = 0.53382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
2.8315 2.6935 1.0162 1.0162 1.0887 1.0887 0.8631 0.4812 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21159.51686241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92850165
PAW double counting = 18977.05827317 -18832.61623355
entropy T*S EENTRO = 0.04055061
eigenvalues EBANDS = -2185.01844690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46846788 eV
energy without entropy = -383.50901849 energy(sigma->0) = -383.48198475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.8485947E-03 (-0.9245808E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1509829 magnetization
Broyden mixing:
rms(total) = 0.16017E-01 rms(broyden)= 0.15900E-01
rms(prec ) = 0.21991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
3.0854 2.5195 1.1313 1.1313 1.1017 1.1017 1.0203 0.7697 0.4598 0.4598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21168.21950829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04444221
PAW double counting = 18955.18936869 -18810.72504157
entropy T*S EENTRO = 0.04096854
eigenvalues EBANDS = -2176.45359842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46761929 eV
energy without entropy = -383.50858783 energy(sigma->0) = -383.48127547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8149942E-02 (-0.5023810E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1493101 magnetization
Broyden mixing:
rms(total) = 0.13819E-01 rms(broyden)= 0.13788E-01
rms(prec ) = 0.18858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
3.5817 2.4593 1.6942 1.0703 1.0703 1.1395 1.1395 0.7914 0.7914 0.4552
0.4552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21173.22823347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10345442
PAW double counting = 18955.78235620 -18811.31999264
entropy T*S EENTRO = 0.04023112
eigenvalues EBANDS = -2171.50933441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47576923 eV
energy without entropy = -383.51600035 energy(sigma->0) = -383.48917960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1303094E-01 (-0.7504977E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1495143 magnetization
Broyden mixing:
rms(total) = 0.13525E-01 rms(broyden)= 0.13469E-01
rms(prec ) = 0.16143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
4.0457 2.4722 1.8917 1.0224 1.0224 1.2290 1.0415 1.0415 0.6941 0.6941
0.4425 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21181.36194379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16316006
PAW double counting = 18941.85901134 -18797.39205629
entropy T*S EENTRO = 0.04049845
eigenvalues EBANDS = -2163.45321950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48880017 eV
energy without entropy = -383.52929862 energy(sigma->0) = -383.50229965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5705645E-02 (-0.3213392E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1493668 magnetization
Broyden mixing:
rms(total) = 0.12903E-01 rms(broyden)= 0.12858E-01
rms(prec ) = 0.15381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
4.6720 2.4512 2.0527 1.0743 1.0743 1.2323 1.2323 1.0785 0.8718 0.6948
0.6471 0.4484 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21184.64494094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18317086
PAW double counting = 18937.06765682 -18792.59910739
entropy T*S EENTRO = 0.03942351
eigenvalues EBANDS = -2160.19645823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49450581 eV
energy without entropy = -383.53392933 energy(sigma->0) = -383.50764699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7976980E-02 (-0.9752411E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1492051 magnetization
Broyden mixing:
rms(total) = 0.63114E-02 rms(broyden)= 0.62198E-02
rms(prec ) = 0.76331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
5.5406 2.7298 2.4340 1.3996 1.0905 1.0905 1.1167 1.1167 0.9531 0.9531
0.6207 0.6207 0.4521 0.4521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21187.71898217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19626538
PAW double counting = 18937.12925999 -18792.66027998
entropy T*S EENTRO = 0.04007008
eigenvalues EBANDS = -2157.14456566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50248279 eV
energy without entropy = -383.54255288 energy(sigma->0) = -383.51583949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7671962E-02 (-0.7156969E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1490953 magnetization
Broyden mixing:
rms(total) = 0.28097E-02 rms(broyden)= 0.28040E-02
rms(prec ) = 0.36741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
6.5336 2.9812 2.4713 1.5125 1.3320 1.3320 0.9993 0.9993 1.0466 1.0466
0.8471 0.6426 0.6426 0.4516 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21189.69168789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19309040
PAW double counting = 18939.20057373 -18794.73165607
entropy T*S EENTRO = 0.03983483
eigenvalues EBANDS = -2155.17605930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51015476 eV
energy without entropy = -383.54998959 energy(sigma->0) = -383.52343303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5100060E-02 (-0.3011726E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1491852 magnetization
Broyden mixing:
rms(total) = 0.21274E-02 rms(broyden)= 0.21225E-02
rms(prec ) = 0.26474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5906
7.0293 3.2681 2.3795 1.7481 1.7481 1.0731 1.0731 1.0021 1.0021 0.9837
0.9825 0.9825 0.6374 0.6374 0.4516 0.4516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.50888262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18718439
PAW double counting = 18942.17346198 -18797.70339038
entropy T*S EENTRO = 0.03963501
eigenvalues EBANDS = -2154.35901275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51525482 eV
energy without entropy = -383.55488983 energy(sigma->0) = -383.52846649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3203242E-02 (-0.2137309E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1491692 magnetization
Broyden mixing:
rms(total) = 0.17817E-02 rms(broyden)= 0.17732E-02
rms(prec ) = 0.21087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6707
7.6689 3.8683 2.3744 2.3744 1.3780 1.3780 1.2233 1.2233 0.9827 0.9827
0.9700 0.9700 0.8358 0.6347 0.6347 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.75002418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18080944
PAW double counting = 18943.89657132 -18799.42596063
entropy T*S EENTRO = 0.03975317
eigenvalues EBANDS = -2154.11535673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51845806 eV
energy without entropy = -383.55821123 energy(sigma->0) = -383.53170911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2039800E-02 (-0.1371359E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1490942 magnetization
Broyden mixing:
rms(total) = 0.82707E-03 rms(broyden)= 0.82293E-03
rms(prec ) = 0.98579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6899
7.8555 4.2566 2.5394 2.5394 1.4972 1.4972 1.1668 1.1668 1.0316 1.0316
1.0067 0.9302 0.9302 0.7980 0.6343 0.6343 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.86247347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17664450
PAW double counting = 18945.56158449 -18801.09068114
entropy T*S EENTRO = 0.03965167
eigenvalues EBANDS = -2154.00097346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52049786 eV
energy without entropy = -383.56014953 energy(sigma->0) = -383.53371508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6572341E-03 (-0.4061533E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1490173 magnetization
Broyden mixing:
rms(total) = 0.82089E-03 rms(broyden)= 0.81891E-03
rms(prec ) = 0.93184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6933
8.1557 4.5461 2.5851 2.5851 1.5126 1.5126 1.0959 1.0959 1.1054 1.1054
0.9476 0.9476 1.0593 0.8735 0.8735 0.6341 0.6341 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.87280420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17554608
PAW double counting = 18945.07050622 -18800.59959886
entropy T*S EENTRO = 0.03964504
eigenvalues EBANDS = -2153.99019893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52115509 eV
energy without entropy = -383.56080014 energy(sigma->0) = -383.53437011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2944775E-03 (-0.1480699E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1489945 magnetization
Broyden mixing:
rms(total) = 0.78713E-03 rms(broyden)= 0.78576E-03
rms(prec ) = 0.90166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
8.3253 4.8393 2.5297 2.5297 2.0755 2.0755 1.1544 1.1544 1.1326 1.1326
1.1511 0.9572 0.9572 0.9369 0.9369 0.7889 0.6333 0.6333 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.89435449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17544947
PAW double counting = 18944.84330453 -18800.37254445
entropy T*S EENTRO = 0.03961220
eigenvalues EBANDS = -2153.96866637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52144957 eV
energy without entropy = -383.56106177 energy(sigma->0) = -383.53465364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2502196E-03 (-0.1197029E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1489988 magnetization
Broyden mixing:
rms(total) = 0.59827E-03 rms(broyden)= 0.59205E-03
rms(prec ) = 0.67524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7339
8.5111 5.1226 2.7174 2.7174 1.9424 1.9424 1.2457 1.2457 1.0541 1.0541
1.1707 0.9741 0.9741 0.9730 0.9730 0.8794 0.4515 0.4515 0.7468 0.6328
0.6328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.90498125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17539927
PAW double counting = 18944.13599972 -18799.66551442
entropy T*S EENTRO = 0.03967994
eigenvalues EBANDS = -2153.95803260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52169979 eV
energy without entropy = -383.56137973 energy(sigma->0) = -383.53492644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7648454E-04 (-0.2842130E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1490041 magnetization
Broyden mixing:
rms(total) = 0.30354E-03 rms(broyden)= 0.30335E-03
rms(prec ) = 0.34376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7327
8.5552 5.4354 2.8693 2.5953 1.7624 1.7624 1.3010 1.3010 1.3765 1.2710
1.2710 0.9780 0.9780 1.0099 1.0099 0.8608 0.8069 0.8069 0.6330 0.6330
0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.90101898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17524302
PAW double counting = 18943.91864818 -18799.44810502
entropy T*S EENTRO = 0.03965101
eigenvalues EBANDS = -2153.96194404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52177627 eV
energy without entropy = -383.56142728 energy(sigma->0) = -383.53499328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4069199E-04 (-0.2081306E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1490079 magnetization
Broyden mixing:
rms(total) = 0.19777E-03 rms(broyden)= 0.19619E-03
rms(prec ) = 0.23050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7577
8.7770 5.6210 3.1757 2.4673 1.9551 1.9551 1.8097 1.2069 1.2069 1.2177
1.2177 1.0715 1.0715 0.9711 0.9711 0.9442 0.9442 0.8924 0.7819 0.6329
0.6329 0.4515 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.89563855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17521916
PAW double counting = 18944.03027108 -18799.55969258
entropy T*S EENTRO = 0.03963232
eigenvalues EBANDS = -2153.96735794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52181697 eV
energy without entropy = -383.56144928 energy(sigma->0) = -383.53502774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5295732E-04 (-0.1641256E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1490059 magnetization
Broyden mixing:
rms(total) = 0.15921E-03 rms(broyden)= 0.15914E-03
rms(prec ) = 0.18016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
8.8851 5.8576 3.5007 2.3226 2.3226 1.8976 1.8976 1.1748 1.1748 1.1513
1.1513 1.1962 0.9674 0.9674 1.0947 1.0947 0.9149 0.8911 0.8911 0.4515
0.4515 0.7704 0.6330 0.6330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.89614774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17526888
PAW double counting = 18943.99817895 -18799.52760030
entropy T*S EENTRO = 0.03963162
eigenvalues EBANDS = -2153.96695088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52186992 eV
energy without entropy = -383.56150154 energy(sigma->0) = -383.53508046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1769990E-04 (-0.7083884E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1490133 magnetization
Broyden mixing:
rms(total) = 0.88247E-04 rms(broyden)= 0.87880E-04
rms(prec ) = 0.10029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7672
8.9143 5.9664 3.5921 2.3559 2.3559 1.7599 1.7599 1.3710 1.3710 1.2060
1.2060 1.3345 1.3345 0.9644 0.9644 0.4515 0.4515 1.0043 1.0043 0.9641
0.9641 0.6330 0.6330 0.8458 0.7734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.89227399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17518713
PAW double counting = 18943.96053336 -18799.48993578
entropy T*S EENTRO = 0.03963645
eigenvalues EBANDS = -2153.97078434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52188762 eV
energy without entropy = -383.56152407 energy(sigma->0) = -383.53509977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1447012E-04 (-0.7354221E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1490143 magnetization
Broyden mixing:
rms(total) = 0.14203E-03 rms(broyden)= 0.14171E-03
rms(prec ) = 0.15516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7838
8.9859 6.1889 4.0505 2.5292 2.5292 1.9348 1.9348 1.2513 1.2513 1.4205
1.2787 1.2787 1.1518 1.1518 0.9673 0.9673 0.4515 0.4515 0.9943 0.9943
0.6330 0.6330 0.8634 0.8634 0.8587 0.7632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.88852508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17517562
PAW double counting = 18944.01738385 -18799.54677714
entropy T*S EENTRO = 0.03964103
eigenvalues EBANDS = -2153.97454993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52190209 eV
energy without entropy = -383.56154313 energy(sigma->0) = -383.53511577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7884750E-05 (-0.3227649E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1490143 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.41404396
-Hartree energ DENC = -21190.88744322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17519109
PAW double counting = 18944.05226122 -18799.58165659
entropy T*S EENTRO = 0.03963467
eigenvalues EBANDS = -2153.97564671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52190998 eV
energy without entropy = -383.56154465 energy(sigma->0) = -383.53512153
--------------------------------------------------------------------------------------------------------
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 -57.6015 2 -57.5220 3 -57.9055 4 -57.7083 5 -57.6122
6 -58.0369 7 -93.1675 8 -93.4633 9 -93.2900 10 -93.0034
11 -92.9559 12 -93.2439 13 -93.6039 14 -93.2895 15 -93.0216
16 -93.1794 17 -79.4705 18 -79.9128 19 -80.3996 20 -80.1544
21 -79.5656 22 -79.9305 23 -80.5196 24 -80.2934 25 -72.1685
26 -72.3486 27 -72.4932 28 -72.1501 29 -72.6430 30 -72.3933
31 -41.7084 32 -41.6287 33 -43.5308 34 -41.3346 35 -41.2799
36 -41.3646 37 -41.7130 38 -41.7572 39 -41.6882 40 -44.7514
41 -44.5814 42 -40.0482 43 -39.9491 44 -40.0068 45 -40.0015
46 -39.9113 47 -39.9911 48 -43.0594 49 -43.0730 50 -43.1896
51 -43.2014 52 -41.8372 53 -41.7397 54 -43.6380 55 -41.4631
56 -41.4092 57 -41.4723 58 -41.8205 59 -41.8726 60 -41.8072
61 -44.8271 62 -44.7259 63 -40.0578 64 -40.0149 65 -40.0904
66 -40.0622 67 -40.1433 68 -40.1556 69 -43.3642 70 -43.3533
71 -43.0896 72 -43.0999
E-fermi : -5.3418 XC(G=0): -1.0390 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0776 2.00000
2 -24.9138 2.00000
3 -24.5117 2.00000
4 -24.4096 2.00000
5 -24.2684 2.00000
6 -24.2037 2.00000
7 -23.7410 2.00000
8 -23.6789 2.00000
9 -20.8376 2.00000
10 -20.6779 2.00000
11 -20.5418 2.00000
12 -20.4923 2.00000
13 -19.7965 2.00000
14 -19.7281 2.00000
15 -17.3369 2.00000
16 -17.2301 2.00000
17 -16.8506 2.00000
18 -16.7342 2.00000
19 -16.4413 2.00000
20 -16.3425 2.00000
21 -13.7510 2.00000
22 -13.7317 2.00000
23 -13.4690 2.00000
24 -13.3294 2.00000
25 -13.0179 2.00000
26 -12.9678 2.00000
27 -12.5495 2.00000
28 -12.4152 2.00000
29 -12.4093 2.00000
30 -12.3305 2.00000
31 -11.8300 2.00000
32 -11.7558 2.00000
33 -11.7476 2.00000
34 -11.6035 2.00000
35 -11.5042 2.00000
36 -11.4666 2.00000
37 -10.7244 2.00000
38 -10.6331 2.00000
39 -10.3256 2.00000
40 -10.2422 2.00000
41 -10.0532 2.00000
42 -9.9879 2.00000
43 -9.8890 2.00000
44 -9.8156 2.00000
45 -9.8080 2.00000
46 -9.7867 2.00000
47 -9.7177 2.00000
48 -9.6415 2.00000
49 -9.5442 2.00000
50 -9.5028 2.00000
51 -9.3793 2.00000
52 -9.3395 2.00000
53 -9.2657 2.00000
54 -9.1782 2.00000
55 -9.1653 2.00000
56 -9.1049 2.00000
57 -8.8492 2.00000
58 -8.8063 2.00000
59 -8.7577 2.00000
60 -8.7009 2.00000
61 -8.6399 2.00000
62 -8.4827 2.00000
63 -8.3225 2.00000
64 -8.2547 2.00000
65 -8.2295 2.00000
66 -8.1437 2.00000
67 -8.0342 2.00000
68 -8.0144 2.00000
69 -7.8615 2.00000
70 -7.7890 2.00000
71 -7.7418 2.00000
72 -7.5598 2.00000
73 -7.4859 2.00000
74 -7.3996 2.00000
75 -7.3276 2.00000
76 -7.2520 2.00000
77 -7.2040 2.00000
78 -7.1336 2.00000
79 -7.0741 2.00000
80 -7.0182 2.00000
81 -6.8818 2.00000
82 -6.8447 2.00000
83 -6.7261 2.00000
84 -6.6597 2.00000
85 -6.2679 2.00000
86 -6.2566 2.00000
87 -6.0473 2.00001
88 -6.0261 2.00001
89 -5.8215 2.00360
90 -5.5687 2.06808
91 -5.5259 2.02953
92 -5.4760 1.89877
93 -0.9417 -0.00000
94 -0.7235 -0.00000
95 -0.5523 -0.00000
96 -0.4670 -0.00000
97 -0.2914 -0.00000
98 -0.2794 -0.00000
99 -0.1164 -0.00000
100 -0.0426 -0.00000
101 0.0374 0.00000
102 0.1915 0.00000
103 0.2155 0.00000
104 0.2411 0.00000
105 0.2905 0.00000
106 0.3494 0.00000
107 0.4087 0.00000
108 0.4267 0.00000
109 0.4754 0.00000
110 0.4877 0.00000
111 0.5292 0.00000
112 0.5775 0.00000
113 0.6100 0.00000
114 0.6623 0.00000
115 0.7094 0.00000
116 0.7129 0.00000
117 0.7436 0.00000
118 0.7727 0.00000
119 0.8185 0.00000
120 0.8366 0.00000
121 0.8518 0.00000
122 0.8832 0.00000
123 0.9161 0.00000
124 0.9253 0.00000
125 0.9945 0.00000
126 1.0153 0.00000
127 1.0597 0.00000
128 1.0685 0.00000
129 1.0908 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 -0.001 0.010 0.004
13.538 18.001 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
-0.001 -0.001 8.447 0.004 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.265 -3.079 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.117 0.086 0.003 -0.007 1.593 -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 3061.48761 5547.59932 6245.31480 1029.07224 1064.41367 -902.98499
Hartree 5136.90483 7572.71553 8481.26038 801.35836 900.49356 -861.12274
E(xc) -724.08934 -723.60673 -724.11782 0.69510 0.40445 0.00847
Local -10179.01623-15082.73687-16731.25566 -1787.77536 -1951.75049 1776.64505
n-local -63.41109 -63.64058 -66.45776 0.32879 0.49206 1.16626
augment 10.06264 9.30849 11.92424 -2.14506 -0.59422 -0.50085
Kinetic 2734.33573 2716.72709 2759.07250 -41.62570 -13.26721 -13.04555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9631094 -10.8709985 -11.4965876 -0.0916306 0.1918195 0.1656460
in kB -1.9516495 -1.9352519 -2.0466191 -0.0163120 0.0341477 0.0294883
external PRESSURE = -1.9778402 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.253E+02 0.126E+03 -.784E+02 0.236E+02 -.123E+03 0.776E+02 0.174E+01 -.247E+01 0.786E+00 0.109E-03 -.198E-05 0.139E-03
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0.823E+02 0.447E+02 -.654E+02 -.793E+02 -.448E+02 0.645E+02 -.301E+01 0.959E-01 0.862E+00 -.402E-04 -.467E-04 0.102E-03
0.118E+03 0.897E+02 0.727E+02 -.115E+03 -.894E+02 -.719E+02 -.294E+01 -.211E+00 -.837E+00 0.272E-04 0.705E-04 0.714E-04
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0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.251E+02 0.156E+01 -.286E+02 0.719E-04 0.919E-05 0.217E-03
0.146E+03 -.350E+01 0.477E+02 -.145E+03 -.652E+01 -.587E+02 -.971E+00 0.100E+02 0.110E+02 0.860E-04 0.134E-03 0.221E-03
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0.391E+02 -.173E+02 0.298E+02 -.419E+02 0.206E+02 -.331E+02 0.283E+01 -.325E+01 0.325E+01 -.115E-04 0.443E-05 0.512E-05
0.134E+02 -.886E+01 -.742E+02 -.136E+02 0.110E+02 0.792E+02 0.208E+00 -.212E+01 -.495E+01 -.976E-05 -.100E-04 0.341E-04
0.452E+02 0.615E+02 -.200E+02 -.477E+02 -.663E+02 0.203E+02 0.250E+01 0.474E+01 -.225E+00 -.520E-06 -.779E-05 0.302E-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 0.986E-05 0.759E-05 0.167E-04
0.362E+02 -.763E+01 0.678E+02 -.376E+02 0.996E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 0.668E-06 0.308E-04 -.712E-05
0.581E+02 0.314E+01 -.239E+02 -.612E+02 -.924E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 0.773E-06 0.206E-04 0.277E-04
-.217E+02 0.126E+03 -.137E+02 0.225E+02 -.135E+03 0.136E+02 -.784E+00 0.825E+01 0.908E-01 -.158E-04 0.171E-03 0.538E-04
0.161E+02 0.301E+02 0.111E+03 -.192E+02 -.309E+02 -.118E+03 0.317E+01 0.821E+00 0.763E+01 -.800E-04 0.158E-05 -.135E-03
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.125E+01 -.249E+01 0.848E-06 -.137E-04 -.480E-05
-.693E+02 0.205E+01 0.334E+02 0.713E+02 -.207E+01 -.358E+02 -.197E+01 0.174E-01 0.237E+01 0.482E-05 0.149E-04 -.494E-05
0.113E+02 -.512E+02 -.264E+02 -.130E+02 0.538E+02 0.266E+02 0.168E+01 -.255E+01 -.270E+00 -.284E-04 -.839E-05 -.259E-04
0.155E+01 0.142E+02 -.519E+02 -.259E+01 -.164E+02 0.539E+02 0.103E+01 0.219E+01 -.195E+01 -.279E-04 -.115E-04 -.114E-04
0.251E+02 -.338E+02 0.136E+01 -.281E+02 0.338E+02 -.113E+01 0.299E+01 0.138E-01 -.241E+00 0.464E-05 0.103E-04 -.179E-04
-.229E+02 -.643E+02 0.702E+00 0.240E+02 0.671E+02 -.171E+00 -.102E+01 -.285E+01 -.544E+00 -.204E-04 -.227E-04 -.231E-04
0.195E+02 0.333E+02 0.658E+02 -.232E+02 -.387E+02 -.691E+02 0.356E+01 0.541E+01 0.324E+01 -.935E-05 0.243E-04 -.142E-05
-.895E+02 -.247E+02 0.533E+02 0.963E+02 0.253E+02 -.560E+02 -.674E+01 -.599E+00 0.264E+01 -.286E-04 0.332E-05 0.935E-05
-.782E+02 0.416E+02 -.378E+02 0.826E+02 -.467E+02 0.397E+02 -.447E+01 0.518E+01 -.197E+01 0.188E-04 -.733E-04 -.160E-04
-.672E+02 -.725E+02 0.137E+02 0.707E+02 0.779E+02 -.164E+02 -.354E+01 -.550E+01 0.276E+01 0.613E-05 0.350E-04 -.664E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.217E+02 0.927E+02 0.256E-12 -.213E-12 0.249E-12 0.429E+02 -.218E+02 -.926E+02 0.115E-03 0.126E-02 0.281E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64404 10.90840 6.33685 0.001216 0.007823 -0.003254
11.02198 8.72913 8.53332 0.003417 -0.004648 0.002894
13.76993 10.60411 6.17830 -0.014114 0.015166 0.008431
17.61545 6.74552 4.64143 0.006217 -0.001371 0.000204
15.69795 7.58443 6.94692 -0.003933 -0.015570 -0.015036
15.30986 4.75116 4.01892 -0.001101 0.002901 0.002417
10.07162 10.24752 8.00194 0.015268 0.010219 0.012067
12.29887 11.75401 6.27315 -0.007799 0.009602 0.003106
6.91429 9.91994 8.34222 0.029636 -0.020989 -0.007800
5.24499 8.25988 10.19179 0.002050 0.001310 0.000301
6.79350 6.94549 7.85409 -0.005524 -0.000091 -0.000812
17.47348 7.41383 6.39686 0.003503 -0.002323 0.001493
17.13648 4.96403 4.37327 -0.000866 -0.002043 -0.003301
19.46233 9.81241 6.90128 0.018235 0.007694 0.021290
19.19107 11.98822 8.96298 -0.011423 0.013529 0.022842
18.27967 12.50811 6.12175 0.003664 -0.016377 0.021977
10.17111 11.45300 9.13111 -0.012503 -0.019468 -0.001349
8.48572 9.80712 7.88275 -0.042152 -0.005277 0.004793
12.34931 12.63922 7.70086 -0.007579 0.004711 -0.000378
12.30993 12.77193 4.95651 -0.026525 0.019371 0.007583
18.33305 6.43431 7.41705 0.025059 -0.026210 -0.003386
18.15072 8.91662 6.47111 -0.011845 -0.009369 -0.005233
17.59473 4.19028 5.78674 0.002969 -0.004606 0.001989
18.02730 4.22499 3.17440 -0.001799 0.004257 -0.014736
6.32582 8.34572 8.81380 -0.001443 0.008377 -0.002723
6.83053 7.19191 6.14982 -0.009780 -0.005547 -0.004820
3.81922 9.22591 10.08471 -0.004730 -0.003148 -0.002965
18.99692 11.43397 7.30772 -0.026867 0.008151 -0.077063
18.61415 12.12192 4.47432 -0.084738 0.037768 0.129644
20.77345 12.38446 9.50848 0.180516 0.037611 0.011009
10.63077 10.10006 5.58614 0.003078 -0.001574 -0.002690
9.89593 11.65117 6.00648 -0.009820 -0.001269 -0.000551
10.88358 12.09644 8.93522 0.010435 0.007224 -0.004763
10.92205 7.90902 7.80611 -0.000338 -0.003471 -0.000089
10.64180 8.36774 9.50089 0.001166 0.000834 -0.000765
12.09343 8.94864 8.65749 -0.002098 -0.000030 -0.000849
14.72496 11.15328 6.16868 0.003641 0.020563 -0.002563
13.72760 9.98993 5.26574 -0.012478 0.004853 -0.014704
13.79740 9.92231 7.04009 -0.022480 0.017595 0.007157
13.10640 13.22617 7.85404 0.001113 0.007804 0.000354
13.16087 12.94538 4.52581 0.013369 0.007151 -0.006905
6.74219 10.83370 9.51173 0.000700 0.002285 0.000580
6.15018 10.45210 7.17644 -0.000630 0.001726 -0.005717
4.85889 6.82584 10.31404 0.002303 -0.002074 0.004397
5.93641 8.74709 11.42012 0.001629 0.003665 -0.001395
8.17134 6.51253 8.22787 0.001902 -0.002868 -0.001757
5.79948 5.87775 8.15919 -0.001788 -0.002084 0.000393
7.62312 7.67350 5.73164 0.000054 -0.000039 0.000275
5.97607 7.40729 5.64059 0.004837 -0.000669 0.003725
3.81410 10.17813 10.44023 0.001744 0.001774 -0.001277
3.13950 9.10729 9.33742 0.006631 0.000548 0.007492
17.03253 7.38039 3.95212 0.001697 0.003085 0.002140
18.67522 6.84788 4.34760 0.003328 0.000684 -0.004093
18.28443 5.49153 7.15421 0.007916 0.008017 0.006191
15.12689 8.24199 6.27678 0.018057 -0.022712 -0.010895
15.65813 8.01829 7.95741 0.005393 -0.008020 0.012379
15.19135 6.60818 6.98202 0.014482 -0.020488 0.009101
15.03017 3.68893 3.94915 0.006055 -0.003498 0.003321
15.03182 5.23400 3.06830 -0.002008 -0.000404 0.003085
14.69697 5.20858 4.81012 -0.000444 -0.001617 0.005020
17.67616 3.22335 5.75291 0.006431 0.008779 -0.003515
17.63150 4.14329 2.29326 0.003195 0.004205 0.010474
20.12329 9.23809 8.11121 -0.001717 -0.000395 -0.006085
20.41403 9.80557 5.75138 -0.004643 0.000622 -0.002170
18.36645 13.22999 9.06203 -0.005773 0.000774 -0.012338
18.70117 10.92857 9.88799 -0.007122 -0.012743 -0.003638
16.78715 12.49217 6.23641 0.004978 0.005864 -0.006141
18.78967 13.88510 6.39267 -0.003119 -0.009314 -0.013700
18.12237 11.35430 4.02725 -0.050283 -0.060486 -0.050466
19.55988 12.19344 4.11397 0.127119 0.006760 -0.051336
21.41712 11.63924 9.77527 -0.076700 0.080283 -0.030277
21.28510 13.16675 9.09884 -0.066840 -0.092791 0.053411
-----------------------------------------------------------------------------------
total drift: -0.010943 -0.036810 0.025700
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5219099785 eV
energy without entropy= -383.5615446474 energy(sigma->0) = -383.53512153
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.195
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 0.666 0.959 0.335 1.960
8 0.672 0.960 0.317 1.950
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.239 1.900
16 0.679 0.977 0.238 1.894
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
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 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.215
30 0.963 2.234 0.014 3.211
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 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.152
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 307.197
User time (sec): 302.602
System time (sec): 4.595
Elapsed time (sec): 307.258
Maximum memory used (kb): 2908784.
Average memory used (kb): N/A
Minor page faults: 243765
Major page faults: 0
Voluntary context switches: 3579