iterations/neb0_image04_iter14_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:11:39
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 1.65 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)
0.354803230 0.545417500 0.422459560
0.367400130 0.436455960 0.568888740
0.458989500 0.530222550 0.411881400
0.587182100 0.337280830 0.309427900
0.523274790 0.379206410 0.463132570
0.510330180 0.237560780 0.267929820
0.335714160 0.512370470 0.533458670
0.409958100 0.587706960 0.418209200
0.230471630 0.495992730 0.556149660
0.174834070 0.412995110 0.679453500
0.226448890 0.347270060 0.523602100
0.582449880 0.370683660 0.426461420
0.571216350 0.248206830 0.291553240
0.648741950 0.490615640 0.460082160
0.639731100 0.599425150 0.597542420
0.609314490 0.625409910 0.408178910
0.339042020 0.572648350 0.608739480
0.282863200 0.490350750 0.525514200
0.411646250 0.631957400 0.513391700
0.410333400 0.638601900 0.330431150
0.611103720 0.321721130 0.494472130
0.605024110 0.445834360 0.431404420
0.586489780 0.209516180 0.385780340
0.600907530 0.211257370 0.211630540
0.210861610 0.417281150 0.587587770
0.227686320 0.359588720 0.409986580
0.127307500 0.461293810 0.672319240
0.633226050 0.571693000 0.487175280
0.620487930 0.606073820 0.298266030
0.692419350 0.619221500 0.633910270
0.354359500 0.505002510 0.372411330
0.329866390 0.582553950 0.400432780
0.362785310 0.604819730 0.595682540
0.364068110 0.395449550 0.520409470
0.354727400 0.418384550 0.633393630
0.403115850 0.447430410 0.577166360
0.490828520 0.557663040 0.411250430
0.457582440 0.499502810 0.351056440
0.459906110 0.496134200 0.469331540
0.436879120 0.661308060 0.523600910
0.438694300 0.647268200 0.301724440
0.224741390 0.541683740 0.634112030
0.205007960 0.522604960 0.478428120
0.161965270 0.341291380 0.687603800
0.197881700 0.437355370 0.761342520
0.272377420 0.325625940 0.548522600
0.193316250 0.293886630 0.543947090
0.254103300 0.383673040 0.382110490
0.199202030 0.370364530 0.376039380
0.127138200 0.508905710 0.696014300
0.104650050 0.455362550 0.622493460
0.567750210 0.369021880 0.263472040
0.622507670 0.342396180 0.289839990
0.609480690 0.274576560 0.476944570
0.504243140 0.412076140 0.418456740
0.521937520 0.400912920 0.530484370
0.506378600 0.330405220 0.465467020
0.501006330 0.184448900 0.263278780
0.501059250 0.261699240 0.204555340
0.489899530 0.260427630 0.320676870
0.589207670 0.161167070 0.383526470
0.587715720 0.207166820 0.152878520
0.670776330 0.461907990 0.540748710
0.680465280 0.490281580 0.383423920
0.612211310 0.661496270 0.604128010
0.623369750 0.546431540 0.659180040
0.559566800 0.624615180 0.415752000
0.626323030 0.694261750 0.426162850
0.604078360 0.567725030 0.268479230
0.651982820 0.609671610 0.274267200
0.713907810 0.581955540 0.651686900
0.709508200 0.658350410 0.606582670
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)
0.35480323 0.54541750 0.42245956
0.36740013 0.43645596 0.56888874
0.45898950 0.53022255 0.41188140
0.58718210 0.33728083 0.30942790
0.52327479 0.37920641 0.46313257
0.51033018 0.23756078 0.26792982
0.33571416 0.51237047 0.53345867
0.40995810 0.58770696 0.41820920
0.23047163 0.49599273 0.55614966
0.17483407 0.41299511 0.67945350
0.22644889 0.34727006 0.52360210
0.58244988 0.37068366 0.42646142
0.57121635 0.24820683 0.29155324
0.64874195 0.49061564 0.46008216
0.63973110 0.59942515 0.59754242
0.60931449 0.62540991 0.40817891
0.33904202 0.57264835 0.60873948
0.28286320 0.49035075 0.52551420
0.41164625 0.63195740 0.51339170
0.41033340 0.63860190 0.33043115
0.61110372 0.32172113 0.49447213
0.60502411 0.44583436 0.43140442
0.58648978 0.20951618 0.38578034
0.60090753 0.21125737 0.21163054
0.21086161 0.41728115 0.58758777
0.22768632 0.35958872 0.40998658
0.12730750 0.46129381 0.67231924
0.63322605 0.57169300 0.48717528
0.62048793 0.60607382 0.29826603
0.69241935 0.61922150 0.63391027
0.35435950 0.50500251 0.37241133
0.32986639 0.58255395 0.40043278
0.36278531 0.60481973 0.59568254
0.36406811 0.39544955 0.52040947
0.35472740 0.41838455 0.63339363
0.40311585 0.44743041 0.57716636
0.49082852 0.55766304 0.41125043
0.45758244 0.49950281 0.35105644
0.45990611 0.49613420 0.46933154
0.43687912 0.66130806 0.52360091
0.43869430 0.64726820 0.30172444
0.22474139 0.54168374 0.63411203
0.20500796 0.52260496 0.47842812
0.16196527 0.34129138 0.68760380
0.19788170 0.43735537 0.76134252
0.27237742 0.32562594 0.54852260
0.19331625 0.29388663 0.54394709
0.25410330 0.38367304 0.38211049
0.19920203 0.37036453 0.37603938
0.12713820 0.50890571 0.69601430
0.10465005 0.45536255 0.62249346
0.56775021 0.36902188 0.26347204
0.62250767 0.34239618 0.28983999
0.60948069 0.27457656 0.47694457
0.50424314 0.41207614 0.41845674
0.52193752 0.40091292 0.53048437
0.50637860 0.33040522 0.46546702
0.50100633 0.18444890 0.26327878
0.50105925 0.26169924 0.20455534
0.48989953 0.26042763 0.32067687
0.58920767 0.16116707 0.38352647
0.58771572 0.20716682 0.15287852
0.67077633 0.46190799 0.54074871
0.68046528 0.49028158 0.38342392
0.61221131 0.66149627 0.60412801
0.62336975 0.54643154 0.65918004
0.55956680 0.62461518 0.41575200
0.62632303 0.69426175 0.42616285
0.60407836 0.56772503 0.26847923
0.65198282 0.60967161 0.27426720
0.71390781 0.58195554 0.65168690
0.70950820 0.65835041 0.60658267
position of ions in cartesian coordinates (Angst):
10.64409690 10.90835000 6.33689340
11.02200390 8.72911920 8.53333110
13.76968500 10.60445100 6.17822100
17.61546300 6.74561660 4.64141850
15.69824370 7.58412820 6.94698855
15.30990540 4.75121560 4.01894730
10.07142480 10.24740940 8.00188005
12.29874300 11.75413920 6.27313800
6.91414890 9.91985460 8.34224490
5.24502210 8.25990220 10.19180250
6.79346670 6.94540120 7.85403150
17.47349640 7.41367320 6.39692130
17.13649050 4.96413660 4.37329860
19.46225850 9.81231280 6.90123240
19.19193300 11.98850300 8.96313630
18.27943470 12.50819820 6.12268365
10.17126060 11.45296700 9.13109220
8.48589600 9.80701500 7.88271300
12.34938750 12.63914800 7.70087550
12.31000200 12.77203800 4.95646725
18.33311160 6.43442260 7.41708195
18.15072330 8.91668720 6.47106630
17.59469340 4.19032360 5.78670510
18.02722590 4.22514740 3.17445810
6.32584830 8.34562300 8.81381655
6.83058960 7.19177440 6.14979870
3.81922500 9.22587620 10.08478860
18.99678150 11.43386000 7.30762920
18.61463790 12.12147640 4.47399045
20.77258050 12.38443000 9.50865405
10.63078500 10.10005020 5.58616995
9.89599170 11.65107900 6.00649170
10.88355930 12.09639460 8.93523810
10.92204330 7.90899100 7.80614205
10.64182200 8.36769100 9.50090445
12.09347550 8.94860820 8.65749540
14.72485560 11.15326080 6.16875645
13.72747320 9.99005620 5.26584660
13.79718330 9.92268400 7.03997310
13.10637360 13.22616120 7.85401365
13.16082900 12.94536400 4.52586660
6.74224170 10.83367480 9.51168045
6.15023880 10.45209920 7.17642180
4.85895810 6.82582760 10.31405700
5.93645100 8.74710740 11.42013780
8.17132260 6.51251880 8.22783900
5.79948750 5.87773260 8.15920635
7.62309900 7.67346080 5.73165735
5.97606090 7.40729060 5.64059070
3.81414600 10.17811420 10.44021450
3.13950150 9.10725100 9.33740190
17.03250630 7.38043760 3.95208060
18.67523010 6.84792360 4.34759985
18.28442070 5.49153120 7.15416855
15.12729420 8.24152280 6.27685110
15.65812560 8.01825840 7.95726555
15.19135800 6.60810440 6.98200530
15.03018990 3.68897800 3.94918170
15.03177750 5.23398480 3.06833010
14.69698590 5.20855260 4.81015305
17.67623010 3.22334140 5.75289705
17.63147160 4.14333640 2.29317780
20.12328990 9.23815980 8.11123065
20.41395840 9.80563160 5.75135880
18.36633930 13.22992540 9.06192015
18.70109250 10.92863080 9.88770060
16.78700400 12.49230360 6.23628000
18.78969090 13.88523500 6.39244275
18.12235080 11.35450060 4.02718845
19.55948460 12.19343220 4.11400800
21.41723430 11.63911080 9.77530350
21.28524600 13.16700820 9.09874005
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 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) : 0.1618993E+04 (-0.4228079E+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 = 14854.66731562
-Hartree energ DENC = -20372.61447695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76287714
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01782486
eigenvalues EBANDS = -932.65519100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.99265212 eV
energy without entropy = 1619.01047699 energy(sigma->0) = 1618.99859374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320969E+04 (-0.1242007E+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 = 14854.66731562
-Hartree energ DENC = -20372.61447695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76287714
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04746685
eigenvalues EBANDS = -2253.68955673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.02357811 eV
energy without entropy = 297.97611126 energy(sigma->0) = 298.00775583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521369E+03 (-0.6485589E+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 = 14854.66731562
-Hartree energ DENC = -20372.61447695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76287714
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01928993
eigenvalues EBANDS = -2905.79828055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.11332263 eV
energy without entropy = -354.13261256 energy(sigma->0) = -354.11975260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7914977E+02 (-0.7880895E+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 = 14854.66731562
-Hartree energ DENC = -20372.61447695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76287714
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043728
eigenvalues EBANDS = -2984.95919862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26309335 eV
energy without entropy = -433.29353063 energy(sigma->0) = -433.27323911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844680E+01 (-0.1842425E+01)
number of electron 184.0000007 magnetization
augmentation part 8.2942480 magnetization
Broyden mixing:
rms(total) = 0.42666E+01 rms(broyden)= 0.42640E+01
rms(prec ) = 0.44268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -20372.61447695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76287714
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03063497
eigenvalues EBANDS = -2986.80407602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10777306 eV
energy without entropy = -435.13840803 energy(sigma->0) = -435.11798472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4604628E+02 (-0.1504820E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3972436 magnetization
Broyden mixing:
rms(total) = 0.20848E+01 rms(broyden)= 0.20841E+01
rms(prec ) = 0.21227E+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 = 14854.66731562
-Hartree energ DENC = -20799.41904678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11594314
PAW double counting = 10129.60625280 -9984.12230125
entropy T*S EENTRO = 0.04341285
eigenvalues EBANDS = -2534.19477669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06149472 eV
energy without entropy = -389.10490757 energy(sigma->0) = -389.07596567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3493941E+01 (-0.1256901E+01)
number of electron 184.0000003 magnetization
augmentation part 6.1012190 magnetization
Broyden mixing:
rms(total) = 0.10424E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10676E+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 = 14854.66731562
-Hartree energ DENC = -20939.48766466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32223347
PAW double counting = 15040.88977757 -14896.12573069
entropy T*S EENTRO = 0.04546397
eigenvalues EBANDS = -2398.12065477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56755390 eV
energy without entropy = -385.61301787 energy(sigma->0) = -385.58270856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1428184E+01 (-0.2644617E+00)
number of electron 184.0000003 magnetization
augmentation part 6.1986955 magnetization
Broyden mixing:
rms(total) = 0.43270E+00 rms(broyden)= 0.43263E+00
rms(prec ) = 0.45135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.2517 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21009.62318133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28765198
PAW double counting = 17261.44521141 -17116.89080611
entropy T*S EENTRO = 0.02576979
eigenvalues EBANDS = -2330.29303668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13936974 eV
energy without entropy = -384.16513952 energy(sigma->0) = -384.14795966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5616251E+00 (-0.8239457E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1696209 magnetization
Broyden mixing:
rms(total) = 0.12015E+00 rms(broyden)= 0.11993E+00
rms(prec ) = 0.14078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
2.3012 1.0894 0.9653 0.9653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21089.40664799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42946766
PAW double counting = 18920.12413444 -18775.87006674
entropy T*S EENTRO = 0.03072457
eigenvalues EBANDS = -2253.79437773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57774459 eV
energy without entropy = -383.60846915 energy(sigma->0) = -383.58798611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5660964E-01 (-0.4410196E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1598771 magnetization
Broyden mixing:
rms(total) = 0.79938E-01 rms(broyden)= 0.79753E-01
rms(prec ) = 0.95930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
2.2527 1.3561 1.0222 1.0222 0.6151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21107.34585751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98159095
PAW double counting = 19018.31087889 -18874.02967576
entropy T*S EENTRO = 0.03046256
eigenvalues EBANDS = -2236.37755528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52113494 eV
energy without entropy = -383.55159750 energy(sigma->0) = -383.53128913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2774146E-01 (-0.3279103E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1564517 magnetization
Broyden mixing:
rms(total) = 0.68272E-01 rms(broyden)= 0.68216E-01
rms(prec ) = 0.82828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
2.2021 1.6502 1.0837 1.0837 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21120.19871505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23894113
PAW double counting = 19010.10965254 -18865.77644718
entropy T*S EENTRO = 0.04240026
eigenvalues EBANDS = -2223.81824640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49339349 eV
energy without entropy = -383.53579374 energy(sigma->0) = -383.50752690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1098837E-01 (-0.2569479E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1536687 magnetization
Broyden mixing:
rms(total) = 0.95866E-01 rms(broyden)= 0.95546E-01
rms(prec ) = 0.10950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
2.3621 2.3621 1.1512 1.1512 0.9724 0.5770 0.5770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21138.18414376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58840424
PAW double counting = 19007.22831715 -18862.84210391
entropy T*S EENTRO = 0.04095570
eigenvalues EBANDS = -2206.22285577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48240512 eV
energy without entropy = -383.52336082 energy(sigma->0) = -383.49605702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1930009E-01 (-0.1340569E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1541271 magnetization
Broyden mixing:
rms(total) = 0.70049E-01 rms(broyden)= 0.69730E-01
rms(prec ) = 0.78707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
2.3233 2.3233 1.1783 1.1783 1.0382 0.5014 0.5014 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21152.07223976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82574342
PAW double counting = 18991.82043008 -18847.38632699
entropy T*S EENTRO = 0.04174467
eigenvalues EBANDS = -2192.60147766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46310503 eV
energy without entropy = -383.50484969 energy(sigma->0) = -383.47701991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2797170E-02 (-0.2493554E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1532206 magnetization
Broyden mixing:
rms(total) = 0.35502E-01 rms(broyden)= 0.35370E-01
rms(prec ) = 0.43692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.6757 2.6757 1.0858 1.0858 0.9599 0.9599 0.6070 0.6070 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21153.67314991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85480023
PAW double counting = 18994.53790228 -18850.10493655
entropy T*S EENTRO = 0.03979931
eigenvalues EBANDS = -2191.02374443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46030786 eV
energy without entropy = -383.50010717 energy(sigma->0) = -383.47357429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3437506E-02 (-0.5620795E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1518360 magnetization
Broyden mixing:
rms(total) = 0.28876E-01 rms(broyden)= 0.28859E-01
rms(prec ) = 0.35137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
3.0062 2.6111 1.2124 1.2124 1.1060 1.1060 0.9826 0.5950 0.5950 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21164.28025275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00626376
PAW double counting = 18972.56141683 -18828.10450115
entropy T*S EENTRO = 0.04000473
eigenvalues EBANDS = -2180.59569800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46374536 eV
energy without entropy = -383.50375009 energy(sigma->0) = -383.47708027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1131916E-01 (-0.1403691E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1493296 magnetization
Broyden mixing:
rms(total) = 0.19852E-01 rms(broyden)= 0.19733E-01
rms(prec ) = 0.24778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
3.5785 2.5389 1.4770 1.4770 1.0009 1.0009 0.9891 0.9891 0.5997 0.5997
0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21173.16301590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09973346
PAW double counting = 18957.16774540 -18812.70648903
entropy T*S EENTRO = 0.04148086
eigenvalues EBANDS = -2171.82354051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47506452 eV
energy without entropy = -383.51654537 energy(sigma->0) = -383.48889147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1223922E-01 (-0.3962099E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1491451 magnetization
Broyden mixing:
rms(total) = 0.12710E-01 rms(broyden)= 0.12589E-01
rms(prec ) = 0.15545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
3.9524 2.4823 1.8430 1.1688 1.1688 1.0745 1.0745 0.8070 0.8070 0.6073
0.6073 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21181.16425398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15943126
PAW double counting = 18940.55910540 -18796.09238646
entropy T*S EENTRO = 0.03977884
eigenvalues EBANDS = -2163.89800002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48730374 eV
energy without entropy = -383.52708258 energy(sigma->0) = -383.50056335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6278395E-02 (-0.3112254E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1496069 magnetization
Broyden mixing:
rms(total) = 0.13386E-01 rms(broyden)= 0.13355E-01
rms(prec ) = 0.15269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
4.2860 2.4357 2.1703 1.1835 1.1835 1.1472 1.1472 1.0086 0.6226 0.6226
0.6550 0.6550 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21184.18413191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17908232
PAW double counting = 18938.35473191 -18793.88671510
entropy T*S EENTRO = 0.04039395
eigenvalues EBANDS = -2160.90596452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49358213 eV
energy without entropy = -383.53397608 energy(sigma->0) = -383.50704678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7300879E-02 (-0.1313246E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1494897 magnetization
Broyden mixing:
rms(total) = 0.10693E-01 rms(broyden)= 0.10671E-01
rms(prec ) = 0.12391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
5.5763 2.5506 2.3039 1.4992 1.2424 1.2424 1.0607 1.0607 0.8842 0.8842
0.6100 0.6100 0.5745 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21186.98252529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18936067
PAW double counting = 18939.16979693 -18794.70186610
entropy T*S EENTRO = 0.03985146
eigenvalues EBANDS = -2158.12452190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50088301 eV
energy without entropy = -383.54073447 energy(sigma->0) = -383.51416683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7337951E-02 (-0.8333805E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1495097 magnetization
Broyden mixing:
rms(total) = 0.58343E-02 rms(broyden)= 0.57707E-02
rms(prec ) = 0.67057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
5.8234 2.4611 2.4611 1.5259 1.5259 1.1711 1.0259 1.0259 1.0057 1.0057
0.8736 0.6045 0.6045 0.5587 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21189.68111267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19590686
PAW double counting = 18939.27796397 -18794.80814033
entropy T*S EENTRO = 0.04053521
eigenvalues EBANDS = -2155.44239521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50822097 eV
energy without entropy = -383.54875617 energy(sigma->0) = -383.52173270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4800530E-02 (-0.4459174E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1490990 magnetization
Broyden mixing:
rms(total) = 0.32047E-02 rms(broyden)= 0.31974E-02
rms(prec ) = 0.37848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
6.4912 3.0049 2.4345 1.7651 1.7651 1.0111 1.0111 1.1661 1.0735 1.0735
0.7951 0.7951 0.6063 0.6063 0.5468 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21190.41235838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19442142
PAW double counting = 18943.37157777 -18798.90211167
entropy T*S EENTRO = 0.04023816
eigenvalues EBANDS = -2154.71381000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51302150 eV
energy without entropy = -383.55325966 energy(sigma->0) = -383.52643422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3809050E-02 (-0.2595148E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1489653 magnetization
Broyden mixing:
rms(total) = 0.35941E-02 rms(broyden)= 0.35788E-02
rms(prec ) = 0.40535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5262
6.8770 3.2106 2.4315 1.7524 1.7524 1.0326 1.0326 1.1415 1.0708 1.0708
0.8856 0.8340 0.8340 0.6058 0.6058 0.5542 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21190.96822284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18840406
PAW double counting = 18946.27175771 -18801.80236587
entropy T*S EENTRO = 0.03998221
eigenvalues EBANDS = -2154.15540703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51683055 eV
energy without entropy = -383.55681275 energy(sigma->0) = -383.53015795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1119528E-02 (-0.7331455E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1490420 magnetization
Broyden mixing:
rms(total) = 0.20859E-02 rms(broyden)= 0.20841E-02
rms(prec ) = 0.24312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
7.3023 3.5924 2.3668 2.0513 2.0513 1.0223 1.0223 1.0342 1.0342 1.1670
1.0490 1.0490 0.8566 0.8566 0.6062 0.6062 0.5553 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21191.10187845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18610713
PAW double counting = 18946.22805016 -18801.75857200
entropy T*S EENTRO = 0.04007586
eigenvalues EBANDS = -2154.02075399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51795007 eV
energy without entropy = -383.55802593 energy(sigma->0) = -383.53130869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1862886E-02 (-0.1070219E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1491368 magnetization
Broyden mixing:
rms(total) = 0.14455E-02 rms(broyden)= 0.14436E-02
rms(prec ) = 0.16823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
7.7692 4.0394 2.3577 2.3577 1.5019 1.5019 1.0596 1.0596 0.9897 0.9897
1.0505 1.0194 1.0194 0.8804 0.8804 0.6060 0.6060 0.5555 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21191.18520831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18085065
PAW double counting = 18946.27582302 -18801.80604085
entropy T*S EENTRO = 0.04010142
eigenvalues EBANDS = -2153.93436010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51981296 eV
energy without entropy = -383.55991438 energy(sigma->0) = -383.53318010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6818016E-03 (-0.2846773E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1491156 magnetization
Broyden mixing:
rms(total) = 0.50700E-03 rms(broyden)= 0.49633E-03
rms(prec ) = 0.63171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
8.1984 4.2206 2.5350 2.5350 1.6441 1.6441 1.0483 1.0483 1.2172 1.2172
1.0353 1.0353 1.0686 0.8747 0.8747 0.8189 0.6060 0.6060 0.2528 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21191.24361508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17974340
PAW double counting = 18946.59635460 -18802.12639885
entropy T*S EENTRO = 0.04015781
eigenvalues EBANDS = -2153.87575786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52049476 eV
energy without entropy = -383.56065257 energy(sigma->0) = -383.53388070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5056914E-03 (-0.2356941E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1491070 magnetization
Broyden mixing:
rms(total) = 0.59906E-03 rms(broyden)= 0.59738E-03
rms(prec ) = 0.67917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
8.4226 4.9827 2.6311 2.6311 1.6966 1.6966 1.3482 1.0824 1.0824 1.1800
1.1800 1.0328 1.0328 0.6060 0.6060 0.8567 0.8567 0.9368 0.7952 0.2528
0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21191.26043666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17890822
PAW double counting = 18945.99297539 -18801.52278710
entropy T*S EENTRO = 0.04014940
eigenvalues EBANDS = -2153.85883091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52100045 eV
energy without entropy = -383.56114985 energy(sigma->0) = -383.53438359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2401334E-03 (-0.9740871E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1490959 magnetization
Broyden mixing:
rms(total) = 0.26869E-03 rms(broyden)= 0.26796E-03
rms(prec ) = 0.31672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
8.6499 5.2378 2.9236 2.5958 1.8838 1.8838 1.1841 1.1841 1.0499 1.0499
1.0839 1.0839 1.1527 1.1527 0.8830 0.8830 0.9211 0.8462 0.6060 0.6060
0.2528 0.5557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21191.25283869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17858250
PAW double counting = 18945.90253075 -18801.43244406
entropy T*S EENTRO = 0.04014378
eigenvalues EBANDS = -2153.86623609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52124059 eV
energy without entropy = -383.56138437 energy(sigma->0) = -383.53462185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8915028E-04 (-0.4209042E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1491005 magnetization
Broyden mixing:
rms(total) = 0.13808E-03 rms(broyden)= 0.13688E-03
rms(prec ) = 0.17793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
8.6483 5.6118 3.0982 2.5438 1.9567 1.9567 1.3293 1.3293 1.1709 1.1709
1.0781 1.0781 1.0835 1.0835 0.6060 0.6060 1.0368 0.8901 0.8901 0.9343
0.8373 0.2528 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21191.25517603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17851066
PAW double counting = 18945.68426540 -18801.21416174
entropy T*S EENTRO = 0.04014640
eigenvalues EBANDS = -2153.86393564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52132974 eV
energy without entropy = -383.56147613 energy(sigma->0) = -383.53471187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6223399E-04 (-0.2281352E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1490939 magnetization
Broyden mixing:
rms(total) = 0.16726E-03 rms(broyden)= 0.16706E-03
rms(prec ) = 0.19500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7549
8.7911 5.8418 3.3635 2.4875 2.4875 1.7840 1.7840 1.1919 1.1919 1.0639
1.0639 1.2876 0.2528 1.0386 1.0386 1.0878 1.0878 0.6060 0.6060 0.8741
0.8741 0.9405 0.8171 0.5557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21191.25518132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17867673
PAW double counting = 18945.66434896 -18801.19432486
entropy T*S EENTRO = 0.04014348
eigenvalues EBANDS = -2153.86407618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52139197 eV
energy without entropy = -383.56153545 energy(sigma->0) = -383.53477313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2914378E-04 (-0.1278421E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1490884 magnetization
Broyden mixing:
rms(total) = 0.95822E-04 rms(broyden)= 0.95469E-04
rms(prec ) = 0.10818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7907
8.8847 6.1476 3.8757 2.5921 2.5921 1.8252 1.5922 1.5922 1.1782 1.1782
1.0868 1.0868 1.2515 1.2515 0.2528 1.0427 1.0427 0.6060 0.6060 1.0375
0.8739 0.8739 0.9172 0.8242 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21191.25798048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17874782
PAW double counting = 18945.66524328 -18801.19525537
entropy T*S EENTRO = 0.04013280
eigenvalues EBANDS = -2153.86133039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52142111 eV
energy without entropy = -383.56155392 energy(sigma->0) = -383.53479872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1719066E-04 (-0.8661122E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1490863 magnetization
Broyden mixing:
rms(total) = 0.68776E-04 rms(broyden)= 0.68376E-04
rms(prec ) = 0.79097E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7765
8.9599 6.1829 4.0680 2.6979 2.5699 1.5884 1.5884 1.4954 1.4954 1.2026
1.2026 1.3655 1.0725 1.0725 1.0586 1.0586 0.2528 0.6060 0.6060 1.0113
1.0113 0.8865 0.8865 0.8467 0.8467 0.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21191.25677159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17871786
PAW double counting = 18945.68838956 -18801.21838783
entropy T*S EENTRO = 0.04012569
eigenvalues EBANDS = -2153.86253321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52143831 eV
energy without entropy = -383.56156400 energy(sigma->0) = -383.53481354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3770936E-05 (-0.2580358E-07)
number of electron 184.0000003 magnetization
augmentation part 6.1490863 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.66731562
-Hartree energ DENC = -21191.25514055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17867504
PAW double counting = 18945.67829347 -18801.20827993
entropy T*S EENTRO = 0.04012582
eigenvalues EBANDS = -2153.86413714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52144208 eV
energy without entropy = -383.56156790 energy(sigma->0) = -383.53481735
--------------------------------------------------------------------------------------------------------
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 -57.6009 2 -57.5216 3 -57.9029 4 -57.7063 5 -57.6100
6 -58.0354 7 -93.1673 8 -93.4617 9 -93.2943 10 -93.0076
11 -92.9598 12 -93.2415 13 -93.6021 14 -93.2851 15 -93.0189
16 -93.1735 17 -79.4700 18 -79.9152 19 -80.3985 20 -80.1527
21 -79.5646 22 -79.9265 23 -80.5186 24 -80.2917 25 -72.1740
26 -72.3530 27 -72.4982 28 -72.1448 29 -72.6264 30 -72.4013
31 -41.7083 32 -41.6287 33 -43.5318 34 -41.3344 35 -41.2796
36 -41.3639 37 -41.7110 38 -41.7553 39 -41.6865 40 -44.7509
41 -44.5818 42 -40.0525 43 -39.9535 44 -40.0104 45 -40.0054
46 -39.9146 47 -39.9952 48 -43.0637 49 -43.0764 50 -43.1942
51 -43.2050 52 -41.8351 53 -41.7377 54 -43.6353 55 -41.4626
56 -41.4082 57 -41.4715 58 -41.8190 59 -41.8712 60 -41.8059
61 -44.8253 62 -44.7231 63 -40.0544 64 -40.0099 65 -40.0866
66 -40.0571 67 -40.1399 68 -40.1509 69 -43.3534 70 -43.3486
71 -43.0900 72 -43.0984
E-fermi : -5.3467 XC(G=0): -1.0391 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0761 2.00000
2 -24.9130 2.00000
3 -24.5098 2.00000
4 -24.4089 2.00000
5 -24.2658 2.00000
6 -24.2050 2.00000
7 -23.7385 2.00000
8 -23.6797 2.00000
9 -20.8255 2.00000
10 -20.6824 2.00000
11 -20.5450 2.00000
12 -20.4967 2.00000
13 -19.7922 2.00000
14 -19.7331 2.00000
15 -17.3355 2.00000
16 -17.2293 2.00000
17 -16.8496 2.00000
18 -16.7333 2.00000
19 -16.4402 2.00000
20 -16.3421 2.00000
21 -13.7484 2.00000
22 -13.7334 2.00000
23 -13.4666 2.00000
24 -13.3299 2.00000
25 -13.0125 2.00000
26 -12.9721 2.00000
27 -12.5482 2.00000
28 -12.4136 2.00000
29 -12.4087 2.00000
30 -12.3331 2.00000
31 -11.8268 2.00000
32 -11.7582 2.00000
33 -11.7388 2.00000
34 -11.6074 2.00000
35 -11.5038 2.00000
36 -11.4704 2.00000
37 -10.7200 2.00000
38 -10.6361 2.00000
39 -10.3235 2.00000
40 -10.2415 2.00000
41 -10.0515 2.00000
42 -9.9865 2.00000
43 -9.8875 2.00000
44 -9.8173 2.00000
45 -9.8071 2.00000
46 -9.7877 2.00000
47 -9.7169 2.00000
48 -9.6395 2.00000
49 -9.5404 2.00000
50 -9.5011 2.00000
51 -9.3797 2.00000
52 -9.3395 2.00000
53 -9.2644 2.00000
54 -9.1786 2.00000
55 -9.1644 2.00000
56 -9.1051 2.00000
57 -8.8479 2.00000
58 -8.8082 2.00000
59 -8.7551 2.00000
60 -8.6996 2.00000
61 -8.6382 2.00000
62 -8.4848 2.00000
63 -8.3188 2.00000
64 -8.2573 2.00000
65 -8.2273 2.00000
66 -8.1449 2.00000
67 -8.0324 2.00000
68 -8.0132 2.00000
69 -7.8601 2.00000
70 -7.7876 2.00000
71 -7.7394 2.00000
72 -7.5628 2.00000
73 -7.4834 2.00000
74 -7.3964 2.00000
75 -7.3259 2.00000
76 -7.2556 2.00000
77 -7.2038 2.00000
78 -7.1310 2.00000
79 -7.0730 2.00000
80 -7.0210 2.00000
81 -6.8811 2.00000
82 -6.8428 2.00000
83 -6.7265 2.00000
84 -6.6578 2.00000
85 -6.2649 2.00000
86 -6.2599 2.00000
87 -6.0455 2.00001
88 -6.0261 2.00002
89 -5.8087 2.00518
90 -5.5733 2.06800
91 -5.5303 2.02883
92 -5.4807 1.89797
93 -0.9396 -0.00000
94 -0.7220 -0.00000
95 -0.5485 -0.00000
96 -0.4690 -0.00000
97 -0.2930 -0.00000
98 -0.2796 -0.00000
99 -0.1153 -0.00000
100 -0.0420 -0.00000
101 0.0399 0.00000
102 0.1933 0.00000
103 0.2165 0.00000
104 0.2417 0.00000
105 0.2909 0.00000
106 0.3500 0.00000
107 0.4090 0.00000
108 0.4262 0.00000
109 0.4766 0.00000
110 0.4887 0.00000
111 0.5286 0.00000
112 0.5780 0.00000
113 0.6093 0.00000
114 0.6633 0.00000
115 0.7082 0.00000
116 0.7127 0.00000
117 0.7435 0.00000
118 0.7734 0.00000
119 0.8180 0.00000
120 0.8364 0.00000
121 0.8520 0.00000
122 0.8837 0.00000
123 0.9159 0.00000
124 0.9259 0.00000
125 0.9961 0.00000
126 1.0157 0.00000
127 1.0598 0.00000
128 1.0681 0.00000
129 1.0912 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 -3.080 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.080 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 3061.81393 5547.55698 6245.28415 1029.37406 1064.47671 -902.76625
Hartree 5136.63720 7572.95759 8481.64846 801.48502 900.49977 -861.13582
E(xc) -724.09493 -723.61078 -724.12045 0.69485 0.40497 0.00768
Local -10178.97529-15082.99620-16731.65815 -1788.16214 -1951.79268 1776.45420
n-local -63.36724 -63.64446 -66.48894 0.34200 0.48073 1.19413
augment 10.05979 9.31011 11.92575 -2.14689 -0.59460 -0.50194
Kinetic 2734.30792 2716.77440 2759.11298 -41.65509 -13.29041 -13.05941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8558760 -10.8896333 -11.5334674 -0.0681869 0.1844929 0.1925712
in kB -1.9325598 -1.9385693 -2.0531844 -0.0121386 0.0328434 0.0342815
external PRESSURE = -1.9747712 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 -.883E+02 0.163E+02 -.113E+03 -.136E+01 0.196E+00 -.339E+01 0.178E-03 0.583E-04 0.227E-04
-.253E+02 0.126E+03 -.784E+02 0.236E+02 -.123E+03 0.776E+02 0.174E+01 -.247E+01 0.787E+00 0.175E-03 0.521E-04 0.776E-04
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0.823E+02 0.447E+02 -.654E+02 -.793E+02 -.448E+02 0.645E+02 -.302E+01 0.986E-01 0.860E+00 0.110E-03 0.368E-04 0.534E-04
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0.391E+02 -.174E+02 0.298E+02 -.420E+02 0.206E+02 -.331E+02 0.283E+01 -.325E+01 0.326E+01 0.175E-04 0.249E-04 -.292E-05
0.134E+02 -.888E+01 -.742E+02 -.136E+02 0.110E+02 0.792E+02 0.210E+00 -.212E+01 -.495E+01 0.197E-04 0.140E-04 0.332E-04
0.452E+02 0.615E+02 -.200E+02 -.477E+02 -.663E+02 0.203E+02 0.251E+01 0.474E+01 -.224E+00 0.168E-04 -.658E-05 0.230E-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 0.288E-04 0.388E-04 0.182E-04
0.362E+02 -.762E+01 0.678E+02 -.376E+02 0.995E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 0.177E-04 0.186E-04 0.217E-04
0.581E+02 0.315E+01 -.239E+02 -.612E+02 -.927E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 0.298E-04 0.119E-04 0.578E-05
-.217E+02 0.126E+03 -.137E+02 0.225E+02 -.135E+03 0.136E+02 -.784E+00 0.825E+01 0.906E-01 0.418E-05 -.776E-05 0.243E-04
0.160E+02 0.301E+02 0.111E+03 -.192E+02 -.310E+02 -.118E+03 0.317E+01 0.822E+00 0.762E+01 0.318E-04 0.184E-04 0.803E-04
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.125E+01 -.249E+01 -.227E-04 0.570E-04 -.172E-04
-.693E+02 0.205E+01 0.334E+02 0.713E+02 -.206E+01 -.358E+02 -.197E+01 0.165E-01 0.237E+01 -.354E-04 0.462E-04 0.342E-04
0.114E+02 -.512E+02 -.264E+02 -.131E+02 0.538E+02 0.266E+02 0.168E+01 -.254E+01 -.269E+00 0.470E-04 -.584E-04 -.425E-04
0.157E+01 0.142E+02 -.519E+02 -.261E+01 -.164E+02 0.539E+02 0.103E+01 0.219E+01 -.194E+01 0.328E-04 0.440E-04 -.652E-04
0.251E+02 -.338E+02 0.138E+01 -.281E+02 0.338E+02 -.115E+01 0.299E+01 0.139E-01 -.238E+00 0.515E-04 -.837E-05 0.681E-05
-.229E+02 -.643E+02 0.723E+00 0.240E+02 0.671E+02 -.193E+00 -.103E+01 -.285E+01 -.540E+00 -.636E-05 -.677E-04 0.115E-04
0.196E+02 0.333E+02 0.658E+02 -.232E+02 -.388E+02 -.691E+02 0.357E+01 0.541E+01 0.324E+01 0.622E-05 0.294E-04 0.335E-04
-.895E+02 -.248E+02 0.533E+02 0.964E+02 0.254E+02 -.560E+02 -.676E+01 -.605E+00 0.264E+01 -.424E-04 -.462E-05 0.454E-04
-.782E+02 0.415E+02 -.377E+02 0.826E+02 -.466E+02 0.397E+02 -.447E+01 0.516E+01 -.197E+01 -.159E-03 0.117E-03 -.889E-04
-.672E+02 -.724E+02 0.136E+02 0.707E+02 0.778E+02 -.163E+02 -.354E+01 -.548E+01 0.275E+01 -.141E-03 -.161E-03 0.318E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.217E+02 0.927E+02 -.171E-12 0.227E-12 -.213E-13 0.429E+02 -.217E+02 -.927E+02 0.371E-02 0.187E-02 0.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64410 10.90835 6.33689 -0.000975 0.007779 -0.003480
11.02200 8.72912 8.53333 0.002824 -0.004842 0.003028
13.76969 10.60445 6.17822 -0.011329 0.011114 0.008834
17.61546 6.74562 4.64142 0.005555 -0.002480 -0.000095
15.69824 7.58413 6.94699 -0.007319 -0.015242 -0.014039
15.30991 4.75122 4.01895 -0.002095 0.001991 0.002369
10.07142 10.24741 8.00188 0.028550 0.015167 0.015202
12.29874 11.75414 6.27314 -0.005821 0.010529 0.001597
6.91415 9.91985 8.34224 0.040173 -0.019832 -0.010992
5.24502 8.25990 10.19180 0.001160 0.000918 0.001852
6.79347 6.94540 7.85403 -0.003448 -0.000806 0.000823
17.47350 7.41367 6.39692 0.008048 0.006594 -0.001624
17.13649 4.96414 4.37330 -0.001974 -0.001485 -0.003742
19.46226 9.81231 6.90123 0.019915 0.012562 0.019913
19.19193 11.98850 8.96314 -0.063302 -0.001707 0.005807
18.27943 12.50820 6.12268 0.015862 -0.025192 -0.028497
10.17126 11.45297 9.13109 -0.019061 -0.025646 -0.001507
8.48590 9.80701 7.88271 -0.060301 -0.007191 0.006723
12.34939 12.63915 7.70088 -0.010457 0.004594 0.000320
12.31000 12.77204 4.95647 -0.035359 0.018074 0.012013
18.33311 6.43442 7.41708 0.026987 -0.035762 -0.003393
18.15072 8.91669 6.47107 -0.017250 -0.017279 -0.005539
17.59469 4.19032 5.78671 0.003708 -0.007843 0.003216
18.02723 4.22515 3.17446 -0.002463 0.002355 -0.021880
6.32585 8.34562 8.81382 -0.002084 0.008906 -0.003211
6.83059 7.19177 6.14980 -0.014067 -0.004706 -0.006480
3.81923 9.22588 10.08479 -0.006921 -0.004019 -0.006494
18.99678 11.43386 7.30763 -0.019905 0.009662 -0.058661
18.61464 12.12148 4.47399 -0.126081 0.058011 0.185134
20.77258 12.38443 9.50865 0.259268 0.054183 0.014499
10.63079 10.10005 5.58617 0.003534 -0.001942 -0.003209
9.89599 11.65108 6.00649 -0.010724 -0.000731 -0.000831
10.88356 12.09639 8.93524 0.015115 0.010854 -0.006442
10.92204 7.90899 7.80614 -0.000091 -0.003723 -0.000142
10.64182 8.36769 9.50090 0.001445 0.000976 -0.001026
12.09348 8.94861 8.65750 -0.003056 0.000113 -0.001060
14.72486 11.15326 6.16876 0.004541 0.022534 -0.003316
13.72747 9.99006 5.26585 -0.012753 0.004710 -0.016184
13.79718 9.92268 7.03997 -0.023052 0.016105 0.009082
13.10637 13.22616 7.85401 0.003097 0.009158 0.000583
13.16083 12.94536 4.52587 0.020730 0.008433 -0.010513
6.74224 10.83367 9.51168 0.000347 0.002204 0.001134
6.15024 10.45210 7.17642 -0.001148 0.001403 -0.005973
4.85896 6.82583 10.31406 0.002220 -0.001560 0.004361
5.93645 8.74711 11.42014 0.001768 0.003720 -0.001845
8.17132 6.51252 8.22784 0.001640 -0.002820 -0.001578
5.79949 5.87773 8.15921 -0.002526 -0.002641 0.000260
7.62310 7.67346 5.73166 0.001552 0.000438 -0.000308
5.97606 7.40729 5.64059 0.006831 -0.001423 0.004725
3.81415 10.17811 10.44021 0.001562 0.002659 -0.000909
3.13950 9.10725 9.33740 0.008726 0.000948 0.010011
17.03251 7.38044 3.95208 0.002045 0.003178 0.002726
18.67523 6.84792 4.34760 0.003322 0.000945 -0.004138
18.28442 5.49153 7.15417 0.008592 0.013597 0.008260
15.12729 8.24152 6.27685 0.015390 -0.018879 -0.014800
15.65813 8.01826 7.95727 0.006124 -0.008051 0.015043
15.19136 6.60810 6.98201 0.014545 -0.023064 0.009956
15.03019 3.68898 3.94918 0.006485 -0.003467 0.003400
15.03178 5.23398 3.06833 -0.001882 -0.000024 0.002922
14.69699 5.20855 4.81015 -0.000720 -0.001200 0.005301
17.67623 3.22334 5.75290 0.006056 0.012016 -0.003666
17.63147 4.14334 2.29318 0.005378 0.004867 0.016037
20.12329 9.23816 8.11123 -0.001725 -0.000588 -0.005902
20.41396 9.80563 5.75136 -0.003944 -0.000289 -0.001882
18.36634 13.22993 9.06192 -0.002103 -0.000741 -0.012247
18.70109 10.92863 9.88770 -0.004490 -0.010542 -0.003785
16.78700 12.49230 6.23628 0.002449 0.006080 -0.004169
18.78969 13.88524 6.39244 -0.003524 -0.008323 -0.010615
18.12235 11.35450 4.02719 -0.054909 -0.071945 -0.057108
19.55948 12.19343 4.11401 0.162748 0.007445 -0.065000
21.41723 11.63911 9.77530 -0.095530 0.097483 -0.035627
21.28525 13.16701 9.09874 -0.085905 -0.116318 0.066779
-----------------------------------------------------------------------------------
total drift: -0.010734 -0.033737 0.025930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5214420764 eV
energy without entropy= -383.5615679014 energy(sigma->0) = -383.53481735
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.666 0.960 0.335 1.961
8 0.672 0.961 0.318 1.950
9 0.674 0.964 0.272 1.910
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 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.239 1.901
16 0.679 0.977 0.237 1.893
17 1.244 2.948 0.011 4.202
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 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 299.443
User time (sec): 295.383
System time (sec): 4.060
Elapsed time (sec): 299.576
Maximum memory used (kb): 2866436.
Average memory used (kb): N/A
Minor page faults: 257047
Major page faults: 0
Voluntary context switches: 3233