iterations/neb0_image01_iter13_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:06:06
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 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.66
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.672- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76
29 0.626 0.592 0.299- 70 1.01 69 1.02 16 1.73
30 0.698 0.605 0.635- 71 1.02 72 1.02 15 1.72
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.01
71 0.719 0.567 0.653- 30 1.02
72 0.715 0.644 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)
0.349250300 0.559858870 0.421641680
0.361870840 0.450904430 0.568089080
0.453580620 0.544431640 0.411178390
0.592703640 0.322779160 0.310232440
0.528659120 0.365075530 0.463823270
0.515843550 0.223063410 0.268728370
0.330158030 0.526816460 0.532670640
0.404461490 0.602020330 0.417359410
0.224892990 0.510474050 0.555358470
0.169298540 0.427485870 0.678645840
0.220933060 0.361754110 0.522760530
0.587922770 0.356310010 0.427213390
0.576738840 0.233696640 0.292337940
0.654298310 0.476193360 0.460881380
0.645287690 0.584913790 0.598332000
0.614811380 0.610928100 0.409056270
0.333497510 0.587138790 0.607911730
0.277286540 0.504956020 0.524698350
0.406150510 0.646338630 0.512521670
0.404822630 0.653095080 0.329707180
0.616537110 0.307271160 0.495268950
0.610578520 0.431401020 0.432230320
0.592061870 0.195063050 0.386578470
0.606454360 0.196674180 0.212490310
0.205333670 0.431739290 0.586790980
0.222146720 0.374281320 0.409227370
0.121785960 0.475832460 0.671526810
0.638798930 0.557245410 0.487972830
0.626045700 0.591618050 0.299090770
0.697967850 0.604660780 0.634688210
0.348826230 0.519449980 0.371591730
0.324313540 0.597011100 0.399632790
0.357241420 0.619282120 0.594882190
0.358539690 0.409906140 0.519598500
0.349201330 0.432849090 0.632598140
0.397583590 0.461901480 0.576368260
0.485373710 0.572054570 0.410394570
0.452185320 0.513822740 0.350223970
0.454549280 0.510229090 0.468605610
0.431320910 0.675762600 0.522811590
0.433151660 0.661689060 0.300847040
0.219206990 0.556162730 0.633329230
0.199466740 0.537081980 0.477610550
0.156428760 0.355769120 0.686798290
0.192350330 0.451819310 0.760541360
0.266855050 0.340088600 0.547706410
0.187801000 0.308371120 0.543128020
0.248599500 0.398171900 0.381256970
0.193653860 0.384848430 0.375208250
0.121608140 0.523428380 0.695226770
0.099125880 0.469833990 0.621701480
0.573281120 0.354534070 0.264290400
0.628028290 0.327899330 0.290649820
0.615002060 0.260118560 0.477737630
0.509519970 0.398060840 0.419281150
0.527431280 0.386506170 0.531371880
0.511869040 0.316157460 0.466177530
0.506535590 0.169945980 0.264080830
0.506587280 0.247216420 0.205357530
0.495426280 0.245951870 0.321478990
0.594744710 0.146714550 0.384327580
0.593266460 0.192689080 0.153713350
0.676313990 0.447427710 0.541533230
0.686002230 0.475795850 0.384225370
0.617758510 0.646992240 0.604945460
0.628916500 0.531950010 0.659986540
0.565080670 0.610122490 0.416592910
0.631880840 0.679747490 0.426955230
0.609599530 0.553274060 0.269307950
0.657526030 0.595174370 0.275077640
0.719464010 0.567450370 0.652506690
0.715035590 0.643842870 0.607413770
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)
0.34925030 0.55985887 0.42164168
0.36187084 0.45090443 0.56808908
0.45358062 0.54443164 0.41117839
0.59270364 0.32277916 0.31023244
0.52865912 0.36507553 0.46382327
0.51584355 0.22306341 0.26872837
0.33015803 0.52681646 0.53267064
0.40446149 0.60202033 0.41735941
0.22489299 0.51047405 0.55535847
0.16929854 0.42748587 0.67864584
0.22093306 0.36175411 0.52276053
0.58792277 0.35631001 0.42721339
0.57673884 0.23369664 0.29233794
0.65429831 0.47619336 0.46088138
0.64528769 0.58491379 0.59833200
0.61481138 0.61092810 0.40905627
0.33349751 0.58713879 0.60791173
0.27728654 0.50495602 0.52469835
0.40615051 0.64633863 0.51252167
0.40482263 0.65309508 0.32970718
0.61653711 0.30727116 0.49526895
0.61057852 0.43140102 0.43223032
0.59206187 0.19506305 0.38657847
0.60645436 0.19667418 0.21249031
0.20533367 0.43173929 0.58679098
0.22214672 0.37428132 0.40922737
0.12178596 0.47583246 0.67152681
0.63879893 0.55724541 0.48797283
0.62604570 0.59161805 0.29909077
0.69796785 0.60466078 0.63468821
0.34882623 0.51944998 0.37159173
0.32431354 0.59701110 0.39963279
0.35724142 0.61928212 0.59488219
0.35853969 0.40990614 0.51959850
0.34920133 0.43284909 0.63259814
0.39758359 0.46190148 0.57636826
0.48537371 0.57205457 0.41039457
0.45218532 0.51382274 0.35022397
0.45454928 0.51022909 0.46860561
0.43132091 0.67576260 0.52281159
0.43315166 0.66168906 0.30084704
0.21920699 0.55616273 0.63332923
0.19946674 0.53708198 0.47761055
0.15642876 0.35576912 0.68679829
0.19235033 0.45181931 0.76054136
0.26685505 0.34008860 0.54770641
0.18780100 0.30837112 0.54312802
0.24859950 0.39817190 0.38125697
0.19365386 0.38484843 0.37520825
0.12160814 0.52342838 0.69522677
0.09912588 0.46983399 0.62170148
0.57328112 0.35453407 0.26429040
0.62802829 0.32789933 0.29064982
0.61500206 0.26011856 0.47773763
0.50951997 0.39806084 0.41928115
0.52743128 0.38650617 0.53137188
0.51186904 0.31615746 0.46617753
0.50653559 0.16994598 0.26408083
0.50658728 0.24721642 0.20535753
0.49542628 0.24595187 0.32147899
0.59474471 0.14671455 0.38432758
0.59326646 0.19268908 0.15371335
0.67631399 0.44742771 0.54153323
0.68600223 0.47579585 0.38422537
0.61775851 0.64699224 0.60494546
0.62891650 0.53195001 0.65998654
0.56508067 0.61012249 0.41659291
0.63188084 0.67974749 0.42695523
0.60959953 0.55327406 0.26930795
0.65752603 0.59517437 0.27507764
0.71946401 0.56745037 0.65250669
0.71503559 0.64384287 0.60741377
position of ions in cartesian coordinates (Angst):
10.47750900 11.19717740 6.32462520
10.85612520 9.01808860 8.52133620
13.60741860 10.88863280 6.16767585
17.78110920 6.45558320 4.65348660
15.85977360 7.30151060 6.95734905
15.47530650 4.46126820 4.03092555
9.90474090 10.53632920 7.99005960
12.13384470 12.04040660 6.26039115
6.74678970 10.20948100 8.33037705
5.07895620 8.54971740 10.17968760
6.62799180 7.23508220 7.84140795
17.63768310 7.12620020 6.40820085
17.30216520 4.67393280 4.38506910
19.62894930 9.52386720 6.91322070
19.35863070 11.69827580 8.97498000
18.44434140 12.21856200 6.13584405
10.00492530 11.74277580 9.11867595
8.31859620 10.09912040 7.87047525
12.18451530 12.92677260 7.68782505
12.14467890 13.06190160 4.94560770
18.49611330 6.14542320 7.42903425
18.31735560 8.62802040 6.48345480
17.76185610 3.90126100 5.79867705
18.19363080 3.93348360 3.18735465
6.16001010 8.63478580 8.80186470
6.66440160 7.48562640 6.13841055
3.65357880 9.51664920 10.07290215
19.16396790 11.14490820 7.31959245
18.78137100 11.83236100 4.48636155
20.93903550 12.09321560 9.52032315
10.46478690 10.38899960 5.57387595
9.72940620 11.94022200 5.99449185
10.71724260 12.38564240 8.92323285
10.75619070 8.19812280 7.79397750
10.47603990 8.65698180 9.48897210
11.92750770 9.23802960 8.64552390
14.56121130 11.44109140 6.15591855
13.56555960 10.27645480 5.25335955
13.63647840 10.20458180 7.02908415
12.93962730 13.51525200 7.84217385
12.99454980 13.23378120 4.51270560
6.57620970 11.12325460 9.49993845
5.98400220 10.74163960 7.16415825
4.69286280 7.11538240 10.30197435
5.77050990 9.03638620 11.40812040
8.00565150 6.80177200 8.21559615
5.63403000 6.16742240 8.14692030
7.45798500 7.96343800 5.71885455
5.80961580 7.69696860 5.62812375
3.64824420 10.46856760 10.42840155
2.97377640 9.39667980 9.32552220
17.19843360 7.09068140 3.96435600
18.84084870 6.55798660 4.35974730
18.45006180 5.20237120 7.16606445
15.28559910 7.96121680 6.28921725
15.82293840 7.73012340 7.97057820
15.35607120 6.32314920 6.99266295
15.19606770 3.39891960 3.96121245
15.19761840 4.94432840 3.08036295
14.86278840 4.91903740 4.82218485
17.84234130 2.93429100 5.76491370
17.79799380 3.85378160 2.30570025
20.28941970 8.94855420 8.12299845
20.58006690 9.51591700 5.76338055
18.53275530 12.93984480 9.07418190
18.86749500 10.63900020 9.89979810
16.95242010 12.20244980 6.24889365
18.95642520 13.59494980 6.40432845
18.28798590 11.06548120 4.03961925
19.72578090 11.90348740 4.12616460
21.58392030 11.34900740 9.78760035
21.45106770 12.87685740 9.11120655
--------------------------------------------------------------------------------------------------------
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 2384
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) : 0.1616769E+04 (-0.4227526E+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 = 14261.69256592
-Hartree energ DENC = -19780.24531207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60742645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02173583
eigenvalues EBANDS = -934.11437266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.76852400 eV
energy without entropy = 1616.79025983 energy(sigma->0) = 1616.77576928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320596E+04 (-0.1243420E+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 = 14261.69256592
-Hartree energ DENC = -19780.24531207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60742645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05097669
eigenvalues EBANDS = -2254.78323669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.17237249 eV
energy without entropy = 296.12139580 energy(sigma->0) = 296.15538026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542467E+03 (-0.6506906E+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 = 14261.69256592
-Hartree energ DENC = -19780.24531207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60742645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01601691
eigenvalues EBANDS = -2908.99493648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.07428708 eV
energy without entropy = -358.09030399 energy(sigma->0) = -358.07962605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7544622E+02 (-0.7514296E+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 = 14261.69256592
-Hartree energ DENC = -19780.24531207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60742645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03053489
eigenvalues EBANDS = -2984.45567054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52050316 eV
energy without entropy = -433.55103805 energy(sigma->0) = -433.53068145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1710451E+01 (-0.1707581E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2948378 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -19780.24531207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60742645
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03074316
eigenvalues EBANDS = -2986.16632996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23095432 eV
energy without entropy = -435.26169747 energy(sigma->0) = -435.24120204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608509E+02 (-0.1504442E+02)
number of electron 183.9999970 magnetization
augmentation part 6.3967023 magnetization
Broyden mixing:
rms(total) = 0.20832E+01 rms(broyden)= 0.20824E+01
rms(prec ) = 0.21212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20207.27519600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95816922
PAW double counting = 10126.92745285 -9981.44574628
entropy T*S EENTRO = 0.04388043
eigenvalues EBANDS = -2533.28869130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14585955 eV
energy without entropy = -389.18973998 energy(sigma->0) = -389.16048636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3526691E+01 (-0.1244142E+01)
number of electron 183.9999969 magnetization
augmentation part 6.1029180 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20347.59938122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.18030790
PAW double counting = 15032.13027144 -14887.36761949
entropy T*S EENTRO = 0.04635554
eigenvalues EBANDS = -2396.94337397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61916829 eV
energy without entropy = -385.66552383 energy(sigma->0) = -385.63462014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1447320E+01 (-0.2624079E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1973656 magnetization
Broyden mixing:
rms(total) = 0.43204E+00 rms(broyden)= 0.43197E+00
rms(prec ) = 0.45081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.2530 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20418.37970726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18972093
PAW double counting = 17253.76512810 -17109.21398536
entropy T*S EENTRO = 0.02560103
eigenvalues EBANDS = -2328.49287695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17184799 eV
energy without entropy = -384.19744902 energy(sigma->0) = -384.18038167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5702907E+00 (-0.8087035E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1702473 magnetization
Broyden mixing:
rms(total) = 0.12118E+00 rms(broyden)= 0.12095E+00
rms(prec ) = 0.14212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.3009 1.0840 0.9626 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20498.09822357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.33732520
PAW double counting = 18908.59447816 -18764.33792091
entropy T*S EENTRO = 0.03308042
eigenvalues EBANDS = -2252.06456811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60155731 eV
energy without entropy = -383.63463772 energy(sigma->0) = -383.61258411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5488210E-01 (-0.4843069E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1602333 magnetization
Broyden mixing:
rms(total) = 0.80376E-01 rms(broyden)= 0.80190E-01
rms(prec ) = 0.96576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
2.2527 1.3518 1.0238 1.0238 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20515.82027347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88597945
PAW double counting = 19005.19170603 -18860.90938829
entropy T*S EENTRO = 0.02932430
eigenvalues EBANDS = -2234.85829474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54667520 eV
energy without entropy = -383.57599950 energy(sigma->0) = -383.55644997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2853908E-01 (-0.3279268E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1565296 magnetization
Broyden mixing:
rms(total) = 0.68537E-01 rms(broyden)= 0.68481E-01
rms(prec ) = 0.83236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
2.1806 1.7092 1.0718 1.0718 0.8703 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20528.81023229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15056526
PAW double counting = 18998.88264173 -18854.54793216
entropy T*S EENTRO = 0.04164329
eigenvalues EBANDS = -2222.16909348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51813613 eV
energy without entropy = -383.55977942 energy(sigma->0) = -383.53201723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.1712955E-01 (-0.1837913E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1533949 magnetization
Broyden mixing:
rms(total) = 0.83525E-01 rms(broyden)= 0.83248E-01
rms(prec ) = 0.95323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
2.2449 2.2449 1.1880 1.1880 1.0094 0.5781 0.5781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20546.93160007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50514311
PAW double counting = 18994.51969221 -18850.13061207
entropy T*S EENTRO = 0.04151067
eigenvalues EBANDS = -2204.43941194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50100658 eV
energy without entropy = -383.54251725 energy(sigma->0) = -383.51484347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1710760E-01 (-0.4301112E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1534085 magnetization
Broyden mixing:
rms(total) = 0.43565E-01 rms(broyden)= 0.43534E-01
rms(prec ) = 0.52127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
2.5964 2.5964 1.1104 1.1104 0.9386 0.9386 0.6090 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20559.32225085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72311399
PAW double counting = 18987.08935308 -18842.66080715
entropy T*S EENTRO = 0.04122271
eigenvalues EBANDS = -2192.28880229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48389898 eV
energy without entropy = -383.52512169 energy(sigma->0) = -383.49763988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1001040E-02 (-0.9254218E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1516616 magnetization
Broyden mixing:
rms(total) = 0.31211E-01 rms(broyden)= 0.31186E-01
rms(prec ) = 0.37976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
2.6507 2.6507 1.1525 1.1525 1.0676 0.7606 0.7606 0.7031 0.7031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20569.97036674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88691970
PAW double counting = 18965.93929012 -18821.48753757
entropy T*S EENTRO = 0.04139103
eigenvalues EBANDS = -2181.82886808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48490002 eV
energy without entropy = -383.52629106 energy(sigma->0) = -383.49869703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.7459050E-02 (-0.1731200E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1493121 magnetization
Broyden mixing:
rms(total) = 0.23592E-01 rms(broyden)= 0.23511E-01
rms(prec ) = 0.29416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
3.1015 2.6025 1.1802 1.1802 1.0952 1.0952 0.9264 0.6308 0.6308 0.4244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20576.09134010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95573674
PAW double counting = 18953.84256093 -18809.38712019
entropy T*S EENTRO = 0.04183078
eigenvalues EBANDS = -2175.78829874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49235907 eV
energy without entropy = -383.53418985 energy(sigma->0) = -383.50630266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6340570E-02 (-0.4839240E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1501114 magnetization
Broyden mixing:
rms(total) = 0.20074E-01 rms(broyden)= 0.19935E-01
rms(prec ) = 0.24979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
3.6297 2.4082 1.7847 1.0124 1.0124 1.1328 1.1328 0.9887 0.6394 0.6394
0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20582.07752614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01326933
PAW double counting = 18937.28169321 -18792.81409962
entropy T*S EENTRO = 0.04319010
eigenvalues EBANDS = -2169.87949802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49869964 eV
energy without entropy = -383.54188974 energy(sigma->0) = -383.51309634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1326031E-01 (-0.3114646E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1491620 magnetization
Broyden mixing:
rms(total) = 0.12168E-01 rms(broyden)= 0.12065E-01
rms(prec ) = 0.15082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
4.0255 2.4432 1.8868 1.1648 1.1648 1.0757 1.0757 0.8532 0.8532 0.6464
0.6464 0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20590.18683739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08926775
PAW double counting = 18934.85030060 -18790.38118673
entropy T*S EENTRO = 0.04195410
eigenvalues EBANDS = -2161.85972980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51195995 eV
energy without entropy = -383.55391406 energy(sigma->0) = -383.52594465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6749281E-02 (-0.1731299E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1491357 magnetization
Broyden mixing:
rms(total) = 0.11400E-01 rms(broyden)= 0.11361E-01
rms(prec ) = 0.13372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
4.7042 2.5437 2.0939 1.1592 1.1592 1.2435 1.1471 1.1471 0.6539 0.6539
0.7539 0.6441 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20593.42862954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10790936
PAW double counting = 18929.81417472 -18785.34319912
entropy T*S EENTRO = 0.04269475
eigenvalues EBANDS = -2158.64593093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51870924 eV
energy without entropy = -383.56140399 energy(sigma->0) = -383.53294082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8699658E-02 (-0.1837800E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1489587 magnetization
Broyden mixing:
rms(total) = 0.44626E-02 rms(broyden)= 0.44015E-02
rms(prec ) = 0.58809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
5.9817 2.6581 2.3680 1.4848 1.2263 1.2263 1.0798 1.0798 0.8846 0.8846
0.6511 0.6511 0.5649 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20596.79445432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11585328
PAW double counting = 18927.80666094 -18783.33436464
entropy T*S EENTRO = 0.04239086
eigenvalues EBANDS = -2155.29776651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52740889 eV
energy without entropy = -383.56979975 energy(sigma->0) = -383.54153918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6821868E-02 (-0.5231183E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1490043 magnetization
Broyden mixing:
rms(total) = 0.26623E-02 rms(broyden)= 0.26521E-02
rms(prec ) = 0.34951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
6.4521 2.9641 2.3875 1.5292 1.5292 1.2402 1.0513 1.0513 0.9819 0.9819
0.8568 0.6498 0.6498 0.5623 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20598.71958586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11634652
PAW double counting = 18929.55576579 -18785.08220499
entropy T*S EENTRO = 0.04272846
eigenvalues EBANDS = -2153.38155219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53423076 eV
energy without entropy = -383.57695922 energy(sigma->0) = -383.54847358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4898330E-02 (-0.2524485E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1489573 magnetization
Broyden mixing:
rms(total) = 0.17041E-02 rms(broyden)= 0.17001E-02
rms(prec ) = 0.22755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
7.0276 3.4075 2.4055 1.8239 1.8239 1.1237 1.1237 1.0225 1.0225 1.0010
0.9172 0.9172 0.6503 0.6503 0.5605 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20599.28207215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10859962
PAW double counting = 18932.25693657 -18787.78321529
entropy T*S EENTRO = 0.04283421
eigenvalues EBANDS = -2152.81648356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53912909 eV
energy without entropy = -383.58196330 energy(sigma->0) = -383.55340716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3806756E-02 (-0.2292521E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1489116 magnetization
Broyden mixing:
rms(total) = 0.11259E-02 rms(broyden)= 0.11252E-02
rms(prec ) = 0.14134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
7.4815 3.7246 2.2105 2.2105 1.4932 1.3385 1.3385 1.1318 1.1318 0.9785
0.9785 0.8476 0.8476 0.6503 0.6503 0.5599 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20599.62189297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10186478
PAW double counting = 18935.42409898 -18790.94999633
entropy T*S EENTRO = 0.04305422
eigenvalues EBANDS = -2152.47433605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54293585 eV
energy without entropy = -383.58599007 energy(sigma->0) = -383.55728725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1302958E-02 (-0.6412151E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1489111 magnetization
Broyden mixing:
rms(total) = 0.86236E-03 rms(broyden)= 0.86062E-03
rms(prec ) = 0.10900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6827
7.7608 4.2316 2.4177 2.4177 1.5253 1.5253 1.1928 1.1928 1.0451 1.0451
1.1377 0.8921 0.8452 0.8452 0.6502 0.6502 0.5608 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20599.72684019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09870435
PAW double counting = 18935.52660594 -18791.05241496
entropy T*S EENTRO = 0.04327478
eigenvalues EBANDS = -2152.36784023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54423881 eV
energy without entropy = -383.58751358 energy(sigma->0) = -383.55866373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8293023E-03 (-0.3956549E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1488785 magnetization
Broyden mixing:
rms(total) = 0.68491E-03 rms(broyden)= 0.68262E-03
rms(prec ) = 0.84298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
8.0074 4.5820 2.5342 2.5342 1.6130 1.3155 1.3155 1.1137 1.1137 1.1229
1.1229 0.9464 0.9464 0.6501 0.6501 0.8500 0.8500 0.5616 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20599.77562078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09699144
PAW double counting = 18935.32976047 -18790.85566549
entropy T*S EENTRO = 0.04347967
eigenvalues EBANDS = -2152.31828493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54506811 eV
energy without entropy = -383.58854778 energy(sigma->0) = -383.55956133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2753178E-03 (-0.1441167E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1488257 magnetization
Broyden mixing:
rms(total) = 0.67437E-03 rms(broyden)= 0.67194E-03
rms(prec ) = 0.80617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
8.0475 4.6765 2.5318 2.5318 1.7682 1.4050 1.4050 1.0952 1.0952 1.1193
1.1193 0.9673 0.9673 0.6500 0.6500 0.3526 0.5599 0.7928 0.7928 0.7422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20599.80879832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09689873
PAW double counting = 18935.04056438 -18790.56650365
entropy T*S EENTRO = 0.04366231
eigenvalues EBANDS = -2152.28543839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54534343 eV
energy without entropy = -383.58900574 energy(sigma->0) = -383.55989753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9213906E-04 (-0.5657082E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1488215 magnetization
Broyden mixing:
rms(total) = 0.64209E-03 rms(broyden)= 0.64146E-03
rms(prec ) = 0.78424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
8.0624 4.6774 2.5547 2.5547 1.7863 0.8196 1.3727 1.3727 1.1248 1.1248
1.1062 1.1062 0.9886 0.9886 0.6501 0.6501 0.8650 0.7978 0.7978 0.5608
0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20599.82131646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09685464
PAW double counting = 18934.87374023 -18790.39972943
entropy T*S EENTRO = 0.04380918
eigenvalues EBANDS = -2152.27306524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54543556 eV
energy without entropy = -383.58924474 energy(sigma->0) = -383.56003862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.3003226E-04 (-0.2453007E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1488204 magnetization
Broyden mixing:
rms(total) = 0.70043E-03 rms(broyden)= 0.70032E-03
rms(prec ) = 0.82159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6170
8.0936 4.7233 1.8732 2.5766 2.5766 1.5593 1.2917 1.2917 1.2391 1.2391
1.0822 1.0822 1.0072 1.0072 0.8447 0.8447 0.6501 0.6501 0.3526 0.5627
0.5129 0.5129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20599.81408262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09682801
PAW double counting = 18934.92807020 -18790.45403173
entropy T*S EENTRO = 0.04370296
eigenvalues EBANDS = -2152.28016387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54540553 eV
energy without entropy = -383.58910849 energy(sigma->0) = -383.55997319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.3810008E-04 (-0.2108479E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1488217 magnetization
Broyden mixing:
rms(total) = 0.65339E-03 rms(broyden)= 0.65300E-03
rms(prec ) = 0.76711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
8.1376 4.1360 4.7694 2.6080 2.6080 1.5440 1.5440 1.2592 1.2592 1.2239
0.8307 0.8307 1.0258 1.0258 1.0483 1.0483 0.6501 0.6501 0.8643 0.8643
0.7268 0.5611 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20599.80429536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09674734
PAW double counting = 18935.04789107 -18790.57380391
entropy T*S EENTRO = 0.04355985
eigenvalues EBANDS = -2152.28973793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54536743 eV
energy without entropy = -383.58892728 energy(sigma->0) = -383.55988738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4198560E-04 (-0.1857360E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1488091 magnetization
Broyden mixing:
rms(total) = 0.58693E-03 rms(broyden)= 0.58543E-03
rms(prec ) = 0.68569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7611
8.2625 5.2102 4.9492 2.6431 2.6431 1.6321 1.6321 1.4021 1.4021 1.0564
1.0564 0.8806 0.8806 1.0480 0.9677 0.9677 0.6502 0.6502 0.9009 0.9009
0.8805 0.3526 0.5611 0.7354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20599.80553271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09700117
PAW double counting = 18934.66051013 -18790.18649660
entropy T*S EENTRO = 0.04320382
eigenvalues EBANDS = -2152.28836675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54540942 eV
energy without entropy = -383.58861324 energy(sigma->0) = -383.55981069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1236349E-03 (-0.2115886E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1488103 magnetization
Broyden mixing:
rms(total) = 0.67659E-03 rms(broyden)= 0.67414E-03
rms(prec ) = 0.74819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
8.2698 5.8497 4.9583 2.6276 2.6276 1.7259 1.7259 1.3590 1.3590 1.0864
1.0864 0.8627 0.8627 0.9342 0.9342 0.9703 0.9703 0.9291 0.9291 0.6501
0.6501 0.3526 0.5611 0.6293 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20599.80387522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09698737
PAW double counting = 18934.34239538 -18789.86846881
entropy T*S EENTRO = 0.04300185
eigenvalues EBANDS = -2152.28984513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54553305 eV
energy without entropy = -383.58853490 energy(sigma->0) = -383.55986700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6155191E-05 (-0.3274726E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1488103 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.69256592
-Hartree energ DENC = -20599.79884063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09696914
PAW double counting = 18934.37827592 -18789.90434572
entropy T*S EENTRO = 0.04290616
eigenvalues EBANDS = -2152.29477559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54553921 eV
energy without entropy = -383.58844537 energy(sigma->0) = -383.55984126
--------------------------------------------------------------------------------------------------------
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 -57.6035 2 -57.5250 3 -57.9128 4 -57.6933 5 -57.6226
6 -58.0311 7 -93.1702 8 -93.4753 9 -93.2951 10 -93.0102
11 -92.9643 12 -93.2343 13 -93.5950 14 -93.2585 15 -93.0051
16 -93.1193 17 -79.4718 18 -79.9159 19 -80.4028 20 -80.1653
21 -79.5549 22 -79.9009 23 -80.5118 24 -80.2870 25 -72.1759
26 -72.3597 27 -72.5016 28 -72.1155 29 -72.5468 30 -72.4205
31 -41.7086 32 -41.6282 33 -43.5381 34 -41.3363 35 -41.2823
36 -41.3671 37 -41.7032 38 -41.7206 39 -41.6735 40 -44.7640
41 -44.5977 42 -40.0547 43 -39.9564 44 -40.0124 45 -40.0065
46 -39.9199 47 -40.0000 48 -43.0741 49 -43.0850 50 -43.1986
51 -43.2063 52 -41.8197 53 -41.7236 54 -43.6249 55 -41.4473
56 -41.3832 57 -41.4599 58 -41.8159 59 -41.8666 60 -41.7993
61 -44.8215 62 -44.7177 63 -40.0318 64 -39.9844 65 -40.0679
66 -40.0381 67 -40.0789 68 -40.1023 69 -43.2751 70 -43.2843
71 -43.1081 72 -43.1084
E-fermi : -5.3501 XC(G=0): -1.0621 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0709 2.00000
2 -24.9195 2.00000
3 -24.5037 2.00000
4 -24.4173 2.00000
5 -24.2459 2.00000
6 -24.2069 2.00000
7 -23.7187 2.00000
8 -23.6813 2.00000
9 -20.7630 2.00000
10 -20.6860 2.00000
11 -20.5465 2.00000
12 -20.5018 2.00000
13 -19.7672 2.00000
14 -19.7359 2.00000
15 -17.3220 2.00000
16 -17.2130 2.00000
17 -16.8246 2.00000
18 -16.7305 2.00000
19 -16.4259 2.00000
20 -16.3480 2.00000
21 -13.7382 2.00000
22 -13.7312 2.00000
23 -13.4511 2.00000
24 -13.3374 2.00000
25 -12.9775 2.00000
26 -12.9766 2.00000
27 -12.5386 2.00000
28 -12.4169 2.00000
29 -12.3969 2.00000
30 -12.3361 2.00000
31 -11.8052 2.00000
32 -11.7610 2.00000
33 -11.6669 2.00000
34 -11.6134 2.00000
35 -11.5163 2.00000
36 -11.4856 2.00000
37 -10.6952 2.00000
38 -10.6375 2.00000
39 -10.3101 2.00000
40 -10.2167 2.00000
41 -10.0248 2.00000
42 -9.9762 2.00000
43 -9.8789 2.00000
44 -9.8122 2.00000
45 -9.7936 2.00000
46 -9.7709 2.00000
47 -9.6970 2.00000
48 -9.6155 2.00000
49 -9.5385 2.00000
50 -9.4896 2.00000
51 -9.3731 2.00000
52 -9.3285 2.00000
53 -9.2757 2.00000
54 -9.1801 2.00000
55 -9.1548 2.00000
56 -9.1065 2.00000
57 -8.8360 2.00000
58 -8.8121 2.00000
59 -8.7408 2.00000
60 -8.6954 2.00000
61 -8.6224 2.00000
62 -8.4908 2.00000
63 -8.2905 2.00000
64 -8.2625 2.00000
65 -8.2046 2.00000
66 -8.1468 2.00000
67 -8.0246 2.00000
68 -8.0121 2.00000
69 -7.8544 2.00000
70 -7.7831 2.00000
71 -7.7184 2.00000
72 -7.5655 2.00000
73 -7.4722 2.00000
74 -7.3773 2.00000
75 -7.3084 2.00000
76 -7.2588 2.00000
77 -7.2045 2.00000
78 -7.1040 2.00000
79 -7.0845 2.00000
80 -7.0212 2.00000
81 -6.8792 2.00000
82 -6.8339 2.00000
83 -6.7233 2.00000
84 -6.6610 2.00000
85 -6.2636 2.00000
86 -6.2348 2.00000
87 -6.0369 2.00001
88 -6.0286 2.00002
89 -5.7486 2.01639
90 -5.5755 2.06758
91 -5.5281 2.01917
92 -5.4838 1.89683
93 -0.9256 -0.00000
94 -0.7375 -0.00000
95 -0.5073 -0.00000
96 -0.4659 -0.00000
97 -0.2928 -0.00000
98 -0.2695 -0.00000
99 -0.1133 -0.00000
100 -0.0581 -0.00000
101 0.0481 0.00000
102 0.1995 0.00000
103 0.2328 0.00000
104 0.2469 0.00000
105 0.3017 0.00000
106 0.3500 0.00000
107 0.3870 0.00000
108 0.4304 0.00000
109 0.4624 0.00000
110 0.4770 0.00000
111 0.5180 0.00000
112 0.5617 0.00000
113 0.5976 0.00000
114 0.6665 0.00000
115 0.6879 0.00000
116 0.7101 0.00000
117 0.7402 0.00000
118 0.7602 0.00000
119 0.7924 0.00000
120 0.8099 0.00000
121 0.8297 0.00000
122 0.8745 0.00000
123 0.9000 0.00000
124 0.9108 0.00000
125 0.9731 0.00000
126 0.9986 0.00000
127 1.0362 0.00000
128 1.0455 0.00000
129 1.0772 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 0.011 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 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 0.005 -0.005 -18.665 -0.009 0.010
0.011 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.080 1.332 -0.014 0.156 0.085 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 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 2998.77974 5397.43044 5865.47001 961.98640 1029.11236 -824.74878
Hartree 5086.93519 7420.41757 8092.50733 728.13243 866.32981 -786.62965
E(xc) -724.02384 -723.56879 -724.02643 0.72016 0.40444 0.00658
Local -10066.19352-14780.34934-15962.63403 -1647.41641 -1882.33301 1623.97040
n-local -63.35629 -63.58867 -66.55788 0.28914 0.50518 1.23763
augment 10.06871 9.31827 11.93596 -2.13984 -0.60048 -0.50286
Kinetic 2733.88527 2716.27409 2758.93604 -41.30831 -13.19310 -13.18006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1419998 -11.3036907 -11.6062593 0.2635664 0.2252017 0.1532595
in kB -1.9834955 -2.0122797 -2.0661428 0.0469200 0.0400903 0.0272832
external PRESSURE = -2.0206393 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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0.167E+02 0.293E+02 0.111E+03 -.198E+02 -.301E+02 -.118E+03 0.317E+01 0.804E+00 0.762E+01 -.568E-04 0.111E-03 0.197E-04
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 0.179E-03 -.264E-03 0.647E-03
-.680E+02 0.237E+01 0.333E+02 0.700E+02 -.238E+01 -.357E+02 -.197E+01 0.183E-01 0.237E+01 0.533E-03 -.673E-03 0.402E-03
0.119E+02 -.501E+02 -.262E+02 -.136E+02 0.527E+02 0.264E+02 0.169E+01 -.254E+01 -.268E+00 0.233E-03 -.435E-04 0.623E-03
0.282E+01 0.150E+02 -.514E+02 -.386E+01 -.172E+02 0.534E+02 0.104E+01 0.219E+01 -.194E+01 0.126E-03 -.183E-03 0.537E-03
0.264E+02 -.304E+02 0.117E+01 -.294E+02 0.304E+02 -.935E+00 0.300E+01 0.243E-01 -.235E+00 -.989E-03 -.631E-04 0.888E-03
-.226E+02 -.633E+02 0.705E+00 0.236E+02 0.662E+02 -.173E+00 -.103E+01 -.285E+01 -.534E+00 0.173E-03 0.778E-03 0.101E-02
0.211E+02 0.344E+02 0.651E+02 -.247E+02 -.398E+02 -.684E+02 0.358E+01 0.539E+01 0.324E+01 -.192E-02 -.299E-02 -.162E-02
-.887E+02 -.240E+02 0.531E+02 0.956E+02 0.246E+02 -.558E+02 -.677E+01 -.599E+00 0.265E+01 0.336E-02 0.928E-04 -.122E-02
-.774E+02 0.418E+02 -.377E+02 0.818E+02 -.469E+02 0.396E+02 -.448E+01 0.517E+01 -.197E+01 -.735E-03 0.747E-03 -.630E-04
-.665E+02 -.721E+02 0.136E+02 0.699E+02 0.774E+02 -.163E+02 -.353E+01 -.549E+01 0.275E+01 -.522E-03 -.107E-02 0.839E-03
-----------------------------------------------------------------------------------------------
-.430E+02 0.222E+02 0.925E+02 0.284E-12 0.284E-12 0.345E-12 0.430E+02 -.221E+02 -.926E+02 -.290E-01 -.236E-01 0.480E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47751 11.19718 6.32463 0.007234 0.004985 -0.003644
10.85613 9.01809 8.52134 -0.004187 0.000013 0.001804
13.60742 10.88863 6.16768 0.002148 -0.002444 -0.004969
17.78111 6.45558 4.65349 -0.001094 -0.002936 0.004318
15.85977 7.30151 6.95735 0.000126 -0.002273 0.004071
15.47531 4.46127 4.03093 0.001159 -0.002453 0.002618
9.90474 10.53633 7.99006 0.038661 0.015464 0.007247
12.13384 12.04041 6.26039 0.001766 0.004309 0.008125
6.74679 10.20948 8.33038 0.040823 -0.004859 -0.014848
5.07896 8.54972 10.17969 0.001017 -0.000678 0.007896
6.62799 7.23508 7.84141 0.000802 0.004038 0.002682
17.63768 7.12620 6.40820 -0.003698 0.028252 -0.007321
17.30217 4.67393 4.38507 -0.003255 0.006544 0.002166
19.62895 9.52387 6.91322 0.016456 0.011862 0.008166
19.35863 11.69828 8.97498 -0.107494 -0.021666 -0.017072
18.44434 12.21856 6.13584 0.027645 -0.029885 -0.105097
10.00493 11.74278 9.11868 -0.032650 -0.034350 0.004878
8.31860 10.09912 7.87048 -0.063226 -0.005754 0.006932
12.18452 12.92677 7.68783 -0.020552 -0.019018 -0.001518
12.14468 13.06190 4.94561 -0.026433 -0.004869 0.026817
18.49611 6.14542 7.42903 0.001584 -0.025081 -0.000021
18.31736 8.62802 6.48345 -0.022550 -0.026750 -0.005291
17.76186 3.90126 5.79868 0.004846 -0.004362 0.004831
18.19363 3.93348 3.18735 -0.003420 -0.006529 -0.024313
6.16001 8.63479 8.80186 -0.003927 0.007614 -0.001244
6.66440 7.48563 6.13841 -0.022228 0.002722 -0.003896
3.65358 9.51665 10.07290 -0.007355 -0.014248 -0.017839
19.16397 11.14491 7.31959 -0.004183 0.006845 -0.016649
18.78137 11.83236 4.48636 -0.165414 0.058711 0.210466
20.93904 12.09322 9.52032 0.281674 0.071972 0.008420
10.46479 10.38900 5.57388 -0.001362 -0.006793 -0.004466
9.72941 11.94022 5.99449 -0.005620 -0.004064 -0.000438
10.71724 12.38564 8.92323 0.026408 0.019231 -0.010931
10.75619 8.19812 7.79398 0.000981 -0.004649 0.001379
10.47604 8.65698 9.48897 0.002307 -0.002694 0.001645
11.92751 9.23803 8.64552 -0.005879 0.000774 -0.001583
14.56121 11.44109 6.15592 -0.003268 0.000561 0.002705
13.56556 10.27645 5.25336 0.003621 -0.002644 -0.001367
13.63648 10.20458 7.02908 -0.003320 0.006747 -0.003149
12.93963 13.51525 7.84217 0.013718 0.014758 -0.000105
12.99455 13.23378 4.51271 0.022462 0.004024 -0.016358
6.57621 11.12325 9.49994 -0.004322 0.000940 0.002939
5.98400 10.74164 7.16416 -0.007609 0.001286 -0.005643
4.69286 7.11538 10.30197 -0.000125 0.001763 0.004045
5.77051 9.03639 11.40812 0.002937 0.003037 -0.001044
8.00565 6.80177 8.21560 0.001163 -0.002247 -0.003858
5.63403 6.16742 8.14692 -0.002573 -0.004411 -0.002920
7.45798 7.96344 5.71885 0.006572 0.007106 -0.008105
5.80962 7.69697 5.62812 0.010984 0.002517 0.001981
3.64824 10.46857 10.42840 0.000928 0.013974 0.001922
2.97378 9.39668 9.32552 0.013667 0.006042 0.018220
17.19843 7.09068 3.96436 -0.000062 0.003345 -0.001603
18.84085 6.55799 4.35975 0.003568 0.000758 -0.001727
18.45006 5.20237 7.16606 0.002122 0.019084 0.004047
15.28560 7.96122 6.28922 -0.000317 0.004906 -0.001281
15.82294 7.73012 7.97058 -0.001089 -0.000469 -0.004991
15.35607 6.32315 6.99266 -0.000374 0.004991 -0.004566
15.19607 3.39892 3.96121 0.003514 -0.003038 0.003102
15.19762 4.94433 3.08036 -0.002874 -0.001836 0.003004
14.86279 4.91904 4.82218 -0.000647 -0.002649 0.004241
17.84234 2.93429 5.76491 0.007463 0.006662 -0.002115
17.79799 3.85378 2.30570 0.009730 0.003933 0.017561
20.28942 8.94855 8.12300 0.001816 0.000031 -0.002800
20.58007 9.51592 5.76338 0.002782 -0.000461 -0.004850
18.53276 12.93984 9.07418 0.005802 -0.004091 -0.007776
18.86750 10.63900 9.89980 -0.001644 -0.012712 0.000777
16.95242 12.20245 6.24889 0.003023 0.004060 0.002634
18.95643 13.59495 6.40433 -0.002346 -0.002130 -0.001393
18.28799 11.06548 4.03962 -0.043862 -0.056123 -0.044293
19.72578 11.90349 4.12616 0.174254 0.006210 -0.063303
21.58392 11.34901 9.78760 -0.080758 0.080115 -0.027928
21.45107 12.87686 9.11121 -0.086046 -0.121024 0.070678
-----------------------------------------------------------------------------------
total drift: 0.001332 0.028465 -0.002199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5455392083 eV
energy without entropy= -383.5884453712 energy(sigma->0) = -383.55984126
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.178
2 0.672 1.504 0.017 2.194
3 0.671 1.504 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.672 0.959 0.316 1.947
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.274 1.914
15 0.678 0.984 0.240 1.902
16 0.679 0.977 0.237 1.893
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 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 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.238 0.014 3.215
30 0.964 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 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
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 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
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): 309.474
User time (sec): 304.935
System time (sec): 4.539
Elapsed time (sec): 309.682
Maximum memory used (kb): 2851384.
Average memory used (kb): N/A
Minor page faults: 244487
Major page faults: 0
Voluntary context switches: 4634