iterations/neb0_image04_iter11_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 00:55:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
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 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76
29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.73
30 0.693 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.499 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.419- 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 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 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)
0.354809720 0.545420320 0.422465080
0.367400960 0.436458460 0.568893430
0.458964460 0.530247490 0.411894040
0.587180750 0.337278910 0.309429950
0.523282670 0.379201750 0.463116040
0.510334430 0.237561480 0.267927850
0.335713300 0.512391420 0.533460560
0.409963630 0.587698560 0.418220950
0.230494410 0.495979620 0.556138700
0.174835850 0.413002520 0.679461630
0.226444910 0.347256790 0.523593550
0.582430190 0.370695830 0.426468790
0.571221140 0.248214590 0.291553430
0.648753280 0.490631040 0.460074960
0.639774230 0.599448850 0.597542960
0.609311340 0.625406420 0.408318640
0.339040840 0.572634140 0.608728160
0.282822340 0.490348000 0.525526900
0.411651720 0.631943580 0.513371210
0.410332780 0.638583160 0.330443980
0.611096180 0.321714290 0.494475120
0.605011700 0.445814330 0.431393030
0.586488800 0.209508250 0.385778690
0.600899520 0.211256900 0.211628010
0.210864180 0.417287230 0.587590520
0.227683830 0.359592130 0.409985030
0.127302190 0.461295450 0.672313540
0.633212830 0.571681060 0.487104530
0.620437720 0.606147420 0.298384710
0.692512340 0.619228460 0.633883520
0.354356270 0.505003710 0.372411430
0.329873670 0.582549940 0.400436070
0.362789830 0.604830730 0.595683800
0.364067030 0.395451420 0.520408300
0.354726230 0.418385060 0.633392320
0.403120330 0.447431390 0.577167940
0.490833370 0.557648750 0.411256890
0.457588160 0.499492730 0.351059950
0.459915940 0.496136250 0.469309110
0.436878130 0.661305530 0.523600840
0.438702380 0.647270430 0.301715350
0.224740840 0.541689900 0.634117080
0.205007610 0.522609520 0.478425750
0.161964220 0.341291160 0.687599560
0.197879440 0.437353000 0.761340170
0.272375660 0.325630190 0.548522910
0.193321320 0.293897470 0.543945650
0.254103530 0.383675940 0.382108870
0.199206240 0.370364240 0.376045420
0.127138300 0.508907520 0.696017310
0.104650220 0.455363440 0.622494280
0.567747330 0.369022050 0.263463930
0.622508890 0.342393780 0.289841620
0.609477680 0.274592400 0.476944220
0.504254160 0.412054740 0.418506660
0.521933150 0.400917590 0.530459080
0.506377790 0.330442260 0.465454520
0.501002670 0.184448900 0.263275930
0.501059950 0.261695910 0.204554960
0.489901030 0.260424950 0.320671960
0.589206210 0.161166120 0.383531670
0.587719870 0.207164090 0.152887860
0.670779200 0.461904950 0.540759510
0.680462660 0.490283380 0.383433170
0.612202690 0.661498940 0.604136670
0.623362560 0.546423660 0.659186870
0.559570610 0.624610820 0.415735350
0.626325870 0.694268620 0.426150080
0.604052150 0.567639250 0.268402060
0.652071200 0.609675370 0.274177250
0.713850690 0.582039660 0.651640800
0.709454650 0.658242080 0.606645590
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)
0.35480972 0.54542032 0.42246508
0.36740096 0.43645846 0.56889343
0.45896446 0.53024749 0.41189404
0.58718075 0.33727891 0.30942995
0.52328267 0.37920175 0.46311604
0.51033443 0.23756148 0.26792785
0.33571330 0.51239142 0.53346056
0.40996363 0.58769856 0.41822095
0.23049441 0.49597962 0.55613870
0.17483585 0.41300252 0.67946163
0.22644491 0.34725679 0.52359355
0.58243019 0.37069583 0.42646879
0.57122114 0.24821459 0.29155343
0.64875328 0.49063104 0.46007496
0.63977423 0.59944885 0.59754296
0.60931134 0.62540642 0.40831864
0.33904084 0.57263414 0.60872816
0.28282234 0.49034800 0.52552690
0.41165172 0.63194358 0.51337121
0.41033278 0.63858316 0.33044398
0.61109618 0.32171429 0.49447512
0.60501170 0.44581433 0.43139303
0.58648880 0.20950825 0.38577869
0.60089952 0.21125690 0.21162801
0.21086418 0.41728723 0.58759052
0.22768383 0.35959213 0.40998503
0.12730219 0.46129545 0.67231354
0.63321283 0.57168106 0.48710453
0.62043772 0.60614742 0.29838471
0.69251234 0.61922846 0.63388352
0.35435627 0.50500371 0.37241143
0.32987367 0.58254994 0.40043607
0.36278983 0.60483073 0.59568380
0.36406703 0.39545142 0.52040830
0.35472623 0.41838506 0.63339232
0.40312033 0.44743139 0.57716794
0.49083337 0.55764875 0.41125689
0.45758816 0.49949273 0.35105995
0.45991594 0.49613625 0.46930911
0.43687813 0.66130553 0.52360084
0.43870238 0.64727043 0.30171535
0.22474084 0.54168990 0.63411708
0.20500761 0.52260952 0.47842575
0.16196422 0.34129116 0.68759956
0.19787944 0.43735300 0.76134017
0.27237566 0.32563019 0.54852291
0.19332132 0.29389747 0.54394565
0.25410353 0.38367594 0.38210887
0.19920624 0.37036424 0.37604542
0.12713830 0.50890752 0.69601731
0.10465022 0.45536344 0.62249428
0.56774733 0.36902205 0.26346393
0.62250889 0.34239378 0.28984162
0.60947768 0.27459240 0.47694422
0.50425416 0.41205474 0.41850666
0.52193315 0.40091759 0.53045908
0.50637779 0.33044226 0.46545452
0.50100267 0.18444890 0.26327593
0.50105995 0.26169591 0.20455496
0.48990103 0.26042495 0.32067196
0.58920621 0.16116612 0.38353167
0.58771987 0.20716409 0.15288786
0.67077920 0.46190495 0.54075951
0.68046266 0.49028338 0.38343317
0.61220269 0.66149894 0.60413667
0.62336256 0.54642366 0.65918687
0.55957061 0.62461082 0.41573535
0.62632587 0.69426862 0.42615008
0.60405215 0.56763925 0.26840206
0.65207120 0.60967537 0.27417725
0.71385069 0.58203966 0.65164080
0.70945465 0.65824208 0.60664559
position of ions in cartesian coordinates (Angst):
10.64429160 10.90840640 6.33697620
11.02202880 8.72916920 8.53340145
13.76893380 10.60494980 6.17841060
17.61542250 6.74557820 4.64144925
15.69848010 7.58403500 6.94674060
15.31003290 4.75122960 4.01891775
10.07139900 10.24782840 8.00190840
12.29890890 11.75397120 6.27331425
6.91483230 9.91959240 8.34208050
5.24507550 8.26005040 10.19192445
6.79334730 6.94513580 7.85390325
17.47290570 7.41391660 6.39703185
17.13663420 4.96429180 4.37330145
19.46259840 9.81262080 6.90112440
19.19322690 11.98897700 8.96314440
18.27934020 12.50812840 6.12477960
10.17122520 11.45268280 9.13092240
8.48467020 9.80696000 7.88290350
12.34955160 12.63887160 7.70056815
12.30998340 12.77166320 4.95665970
18.33288540 6.43428580 7.41712680
18.15035100 8.91628660 6.47089545
17.59466400 4.19016500 5.78668035
18.02698560 4.22513800 3.17442015
6.32592540 8.34574460 8.81385780
6.83051490 7.19184260 6.14977545
3.81906570 9.22590900 10.08470310
18.99638490 11.43362120 7.30656795
18.61313160 12.12294840 4.47577065
20.77537020 12.38456920 9.50825280
10.63068810 10.10007420 5.58617145
9.89621010 11.65099880 6.00654105
10.88369490 12.09661460 8.93525700
10.92201090 7.90902840 7.80612450
10.64178690 8.36770120 9.50088480
12.09360990 8.94862780 8.65751910
14.72500110 11.15297500 6.16885335
13.72764480 9.98985460 5.26589925
13.79747820 9.92272500 7.03963665
13.10634390 13.22611060 7.85401260
13.16107140 12.94540860 4.52573025
6.74222520 10.83379800 9.51175620
6.15022830 10.45219040 7.17638625
4.85892660 6.82582320 10.31399340
5.93638320 8.74706000 11.42010255
8.17126980 6.51260380 8.22784365
5.79963960 5.87794940 8.15918475
7.62310590 7.67351880 5.73163305
5.97618720 7.40728480 5.64068130
3.81414900 10.17815040 10.44025965
3.13950660 9.10726880 9.33741420
17.03241990 7.38044100 3.95195895
18.67526670 6.84787560 4.34762430
18.28433040 5.49184800 7.15416330
15.12762480 8.24109480 6.27759990
15.65799450 8.01835180 7.95688620
15.19133370 6.60884520 6.98181780
15.03008010 3.68897800 3.94913895
15.03179850 5.23391820 3.06832440
14.69703090 5.20849900 4.81007940
17.67618630 3.22332240 5.75297505
17.63159610 4.14328180 2.29331790
20.12337600 9.23809900 8.11139265
20.41387980 9.80566760 5.75149755
18.36608070 13.22997880 9.06205005
18.70087680 10.92847320 9.88780305
16.78711830 12.49221640 6.23603025
18.78977610 13.88537240 6.39225120
18.12156450 11.35278500 4.02603090
19.56213600 12.19350740 4.11265875
21.41552070 11.64079320 9.77461200
21.28363950 13.16484160 9.09968385
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2379
Maximum index for augmentation-charges 4250 (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) : 0.1619069E+04 (-0.4228130E+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 = 14855.24532215
-Hartree energ DENC = -20373.07906171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76905625
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01835605
eigenvalues EBANDS = -932.69817389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.06873893 eV
energy without entropy = 1619.08709498 energy(sigma->0) = 1619.07485761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321010E+04 (-0.1242023E+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 = 14855.24532215
-Hartree energ DENC = -20373.07906171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76905625
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04779213
eigenvalues EBANDS = -2253.77454318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.05851782 eV
energy without entropy = 298.01072569 energy(sigma->0) = 298.04258711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521896E+03 (-0.6486214E+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 = 14855.24532215
-Hartree energ DENC = -20373.07906171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76905625
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01901056
eigenvalues EBANDS = -2905.93533488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.13105545 eV
energy without entropy = -354.15006601 energy(sigma->0) = -354.13739230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7913972E+02 (-0.7879929E+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 = 14855.24532215
-Hartree energ DENC = -20373.07906171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76905625
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042969
eigenvalues EBANDS = -2985.08647881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.27078025 eV
energy without entropy = -433.30120994 energy(sigma->0) = -433.28092348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844860E+01 (-0.1842595E+01)
number of electron 184.0000007 magnetization
augmentation part 8.2945927 magnetization
Broyden mixing:
rms(total) = 0.42670E+01 rms(broyden)= 0.42644E+01
rms(prec ) = 0.44272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -20373.07906171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76905625
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062986
eigenvalues EBANDS = -2986.93153883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11564009 eV
energy without entropy = -435.14626995 energy(sigma->0) = -435.12585004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4605339E+02 (-0.1504927E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3975998 magnetization
Broyden mixing:
rms(total) = 0.20843E+01 rms(broyden)= 0.20835E+01
rms(prec ) = 0.21221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -20799.90667025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12327723
PAW double counting = 10130.58784566 -9985.10468622
entropy T*S EENTRO = 0.04479280
eigenvalues EBANDS = -2534.29383241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06224544 eV
energy without entropy = -389.10703824 energy(sigma->0) = -389.07717637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3491693E+01 (-0.1262601E+01)
number of electron 184.0000003 magnetization
augmentation part 6.1013808 magnetization
Broyden mixing:
rms(total) = 0.10425E+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= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -20940.10824081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33260173
PAW double counting = 15040.80055104 -14896.03864104
entropy T*S EENTRO = 0.04684278
eigenvalues EBANDS = -2398.09069370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57055225 eV
energy without entropy = -385.61739504 energy(sigma->0) = -385.58616651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1431017E+01 (-0.2626002E+00)
number of electron 184.0000003 magnetization
augmentation part 6.1987529 magnetization
Broyden mixing:
rms(total) = 0.42972E+00 rms(broyden)= 0.42966E+00
rms(prec ) = 0.44816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.2670 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21010.16281946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29848442
PAW double counting = 17265.37910005 -17120.82612635
entropy T*S EENTRO = 0.01541298
eigenvalues EBANDS = -2330.33061484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13953546 eV
energy without entropy = -384.15494843 energy(sigma->0) = -384.14467312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5734582E+00 (-0.6175987E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1694887 magnetization
Broyden mixing:
rms(total) = 0.10267E+00 rms(broyden)= 0.10258E+00
rms(prec ) = 0.12208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
2.2661 1.0399 1.0399 1.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21090.52003005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49048953
PAW double counting = 18945.05524197 -18800.80544143
entropy T*S EENTRO = 0.03214299
eigenvalues EBANDS = -2253.30550805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56607729 eV
energy without entropy = -383.59822028 energy(sigma->0) = -383.57679162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5716046E-01 (-0.2640862E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1561446 magnetization
Broyden mixing:
rms(total) = 0.10247E+00 rms(broyden)= 0.10226E+00
rms(prec ) = 0.11847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
2.2725 1.2987 1.0046 1.0046 0.4848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21113.14499845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10266839
PAW double counting = 19012.82226566 -18868.52166221
entropy T*S EENTRO = 0.04062305
eigenvalues EBANDS = -2231.29484102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50891683 eV
energy without entropy = -383.54953988 energy(sigma->0) = -383.52245785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1379386E-01 (-0.1788914E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1554403 magnetization
Broyden mixing:
rms(total) = 0.70128E-01 rms(broyden)= 0.69856E-01
rms(prec ) = 0.84521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.2446 1.4160 1.0395 1.0395 0.8113 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21117.86578735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20009209
PAW double counting = 19018.51448755 -18874.19426768
entropy T*S EENTRO = 0.04376452
eigenvalues EBANDS = -2226.68043985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49512298 eV
energy without entropy = -383.53888750 energy(sigma->0) = -383.50971115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1625578E-01 (-0.1784416E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1561322 magnetization
Broyden mixing:
rms(total) = 0.46064E-01 rms(broyden)= 0.46051E-01
rms(prec ) = 0.60836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
2.3898 2.3898 1.1228 1.1228 0.8222 0.8222 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21128.21801531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38876252
PAW double counting = 19012.74988573 -18868.38790944
entropy T*S EENTRO = 0.04320252
eigenvalues EBANDS = -2216.54182098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47886720 eV
energy without entropy = -383.52206972 energy(sigma->0) = -383.49326804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1442820E-01 (-0.7428838E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1553126 magnetization
Broyden mixing:
rms(total) = 0.50852E-01 rms(broyden)= 0.50638E-01
rms(prec ) = 0.59624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1966
2.3806 2.3806 1.1430 1.1430 1.0004 0.7503 0.3875 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21152.01355298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81361784
PAW double counting = 18991.90598552 -18847.47074834
entropy T*S EENTRO = 0.04263083
eigenvalues EBANDS = -2193.22939962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46443900 eV
energy without entropy = -383.50706983 energy(sigma->0) = -383.47864928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1882753E-02 (-0.3354810E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1531938 magnetization
Broyden mixing:
rms(total) = 0.27732E-01 rms(broyden)= 0.27635E-01
rms(prec ) = 0.36811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
2.6786 2.6786 1.0861 1.0861 1.0436 1.0436 0.5123 0.5123 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21155.59750177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87852034
PAW double counting = 18993.51712271 -18849.08241248
entropy T*S EENTRO = 0.04268558
eigenvalues EBANDS = -2189.70799837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46255625 eV
energy without entropy = -383.50524183 energy(sigma->0) = -383.47678478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4026637E-02 (-0.7120400E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1520098 magnetization
Broyden mixing:
rms(total) = 0.20360E-01 rms(broyden)= 0.20241E-01
rms(prec ) = 0.26880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
3.1292 2.5406 1.1696 1.1696 1.1250 1.1250 0.9995 0.4891 0.4891 0.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21166.68134752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03733230
PAW double counting = 18974.51710194 -18830.06181771
entropy T*S EENTRO = 0.04324094
eigenvalues EBANDS = -2178.80812058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46658288 eV
energy without entropy = -383.50982383 energy(sigma->0) = -383.48099653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8462644E-02 (-0.3650265E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1504090 magnetization
Broyden mixing:
rms(total) = 0.11310E-01 rms(broyden)= 0.11295E-01
rms(prec ) = 0.16806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
3.5531 2.5333 1.4736 1.4736 1.0365 1.0365 1.0380 1.0380 0.4945 0.4945
0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21173.59521505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10660827
PAW double counting = 18962.58798783 -18818.12606575
entropy T*S EENTRO = 0.04242611
eigenvalues EBANDS = -2171.97781469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47504553 eV
energy without entropy = -383.51747164 energy(sigma->0) = -383.48918756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1460539E-01 (-0.4462228E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1498044 magnetization
Broyden mixing:
rms(total) = 0.13664E-01 rms(broyden)= 0.13626E-01
rms(prec ) = 0.16468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
4.4220 2.5191 2.0984 1.1049 1.1049 1.1821 1.1821 0.9663 0.9663 0.4856
0.4856 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21182.14482797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17330733
PAW double counting = 18947.47350617 -18803.00959055
entropy T*S EENTRO = 0.04287196
eigenvalues EBANDS = -2163.51194559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48965092 eV
energy without entropy = -383.53252287 energy(sigma->0) = -383.50394157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8882819E-02 (-0.2553738E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1494583 magnetization
Broyden mixing:
rms(total) = 0.63977E-02 rms(broyden)= 0.63671E-02
rms(prec ) = 0.79601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
4.8746 2.4252 2.3825 1.2146 1.2146 1.1531 1.1531 0.9909 0.8146 0.8146
0.4855 0.4855 0.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21187.36972592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20518370
PAW double counting = 18939.82861079 -18795.36305309
entropy T*S EENTRO = 0.04221680
eigenvalues EBANDS = -2158.32879377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49853374 eV
energy without entropy = -383.54075054 energy(sigma->0) = -383.51260600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6675734E-02 (-0.5555720E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1495952 magnetization
Broyden mixing:
rms(total) = 0.56663E-02 rms(broyden)= 0.56599E-02
rms(prec ) = 0.67344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
5.3406 2.5290 2.5290 1.4345 1.4345 1.0888 1.0364 1.0364 0.9303 0.9303
0.8437 0.4861 0.4861 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21189.25839877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20721055
PAW double counting = 18941.35506563 -18796.88908101
entropy T*S EENTRO = 0.04202416
eigenvalues EBANDS = -2156.44905777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50520947 eV
energy without entropy = -383.54723363 energy(sigma->0) = -383.51921752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5812007E-02 (-0.3142955E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1496358 magnetization
Broyden mixing:
rms(total) = 0.32653E-02 rms(broyden)= 0.32638E-02
rms(prec ) = 0.40953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
6.4431 2.8114 2.4220 1.5397 1.5397 1.2641 1.1135 1.1135 0.9480 0.9480
0.8564 0.8564 0.4859 0.4859 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21190.52424427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20513541
PAW double counting = 18946.29675175 -18801.82995180
entropy T*S EENTRO = 0.04191243
eigenvalues EBANDS = -2155.18765274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51102148 eV
energy without entropy = -383.55293390 energy(sigma->0) = -383.52499229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4741932E-02 (-0.2033847E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1496709 magnetization
Broyden mixing:
rms(total) = 0.18967E-02 rms(broyden)= 0.18906E-02
rms(prec ) = 0.24283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
7.0929 3.2616 2.3781 1.6901 1.4437 1.4437 1.1564 1.1564 1.0794 1.0794
0.9144 0.9144 0.8580 0.4860 0.4860 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21191.44301225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19922222
PAW double counting = 18948.04353310 -18803.57526419
entropy T*S EENTRO = 0.04180623
eigenvalues EBANDS = -2154.26907627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51576341 eV
energy without entropy = -383.55756964 energy(sigma->0) = -383.52969882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3458321E-02 (-0.1860830E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1496184 magnetization
Broyden mixing:
rms(total) = 0.11716E-02 rms(broyden)= 0.11695E-02
rms(prec ) = 0.14974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6832
7.5340 3.7997 2.3664 2.3664 1.5185 1.5185 1.1385 1.1385 1.1527 1.1527
0.8868 0.8868 0.9642 0.8853 0.4860 0.4860 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21191.78702527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19333391
PAW double counting = 18949.76702801 -18805.29863393
entropy T*S EENTRO = 0.04164998
eigenvalues EBANDS = -2153.92260218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51922173 eV
energy without entropy = -383.56087171 energy(sigma->0) = -383.53310506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2010788E-02 (-0.1270318E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1495020 magnetization
Broyden mixing:
rms(total) = 0.96361E-03 rms(broyden)= 0.96276E-03
rms(prec ) = 0.11642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
7.8994 4.2767 2.4313 2.4313 1.5278 1.5278 1.2194 1.2194 1.1327 1.1327
0.9011 0.9011 1.0025 0.8485 0.8485 0.4860 0.4860 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21191.85883190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18875602
PAW double counting = 18950.57584312 -18806.10736525
entropy T*S EENTRO = 0.04143741
eigenvalues EBANDS = -2153.84809966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52123252 eV
energy without entropy = -383.56266993 energy(sigma->0) = -383.53504499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.4857044E-03 (-0.2314102E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1494650 magnetization
Broyden mixing:
rms(total) = 0.61360E-03 rms(broyden)= 0.61156E-03
rms(prec ) = 0.73923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
8.0764 4.3453 2.4735 2.4735 1.5740 1.5740 1.1786 1.1786 1.0968 1.0968
0.9164 0.9164 0.9424 0.9319 0.8662 0.8662 0.4860 0.4860 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21191.89743579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18826692
PAW double counting = 18950.82607818 -18806.35773320
entropy T*S EENTRO = 0.04140057
eigenvalues EBANDS = -2153.80932265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52171822 eV
energy without entropy = -383.56311880 energy(sigma->0) = -383.53551842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1997395E-03 (-0.4196209E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1494672 magnetization
Broyden mixing:
rms(total) = 0.41912E-03 rms(broyden)= 0.41872E-03
rms(prec ) = 0.54314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7651
8.4519 4.9763 2.6633 2.6633 1.8648 1.8648 1.2875 1.2875 1.1123 1.1123
1.0619 1.0619 0.8911 0.8911 1.0118 0.8974 0.8974 0.4860 0.4860 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21191.90153259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18787985
PAW double counting = 18950.21500373 -18805.74660865
entropy T*S EENTRO = 0.04136970
eigenvalues EBANDS = -2153.80505775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52191796 eV
energy without entropy = -383.56328766 energy(sigma->0) = -383.53570786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3707675E-03 (-0.2021092E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1494770 magnetization
Broyden mixing:
rms(total) = 0.38547E-03 rms(broyden)= 0.38447E-03
rms(prec ) = 0.45301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7487
8.6595 5.1885 2.8435 2.5754 1.8655 1.8655 1.3057 1.3057 1.0693 1.0693
1.1072 1.1072 0.3331 0.4860 0.4860 0.8899 0.8899 1.0832 0.8884 0.8884
0.8154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21191.89243482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18761060
PAW double counting = 18949.43654739 -18804.96813980
entropy T*S EENTRO = 0.04127272
eigenvalues EBANDS = -2153.81417257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52228873 eV
energy without entropy = -383.56356145 energy(sigma->0) = -383.53604631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6978550E-04 (-0.5853039E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1494821 magnetization
Broyden mixing:
rms(total) = 0.22844E-03 rms(broyden)= 0.22829E-03
rms(prec ) = 0.29429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
8.7916 5.4971 3.1237 2.4126 1.9213 1.9213 1.1328 1.1328 1.3193 1.3193
1.1431 1.1431 1.1749 0.8952 0.8952 0.3331 0.4860 0.4860 0.9089 0.9089
0.7481 0.7481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21191.89092316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18771391
PAW double counting = 18949.41850857 -18804.95011615
entropy T*S EENTRO = 0.04121006
eigenvalues EBANDS = -2153.81577949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52235852 eV
energy without entropy = -383.56356858 energy(sigma->0) = -383.53609520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5534917E-04 (-0.2909433E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1494790 magnetization
Broyden mixing:
rms(total) = 0.23778E-03 rms(broyden)= 0.23747E-03
rms(prec ) = 0.28739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7594
8.9514 5.7805 3.2326 2.3225 2.1284 2.1284 1.3537 1.3537 1.1795 1.1795
1.1496 1.1496 1.1048 1.1048 0.3331 0.4860 0.4860 0.9189 0.9189 0.8330
0.8330 0.7690 0.7690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21191.88381922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18790603
PAW double counting = 18949.49005646 -18805.02167429
entropy T*S EENTRO = 0.04116085
eigenvalues EBANDS = -2153.82307143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52241387 eV
energy without entropy = -383.56357471 energy(sigma->0) = -383.53613415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3872452E-04 (-0.3020817E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1494734 magnetization
Broyden mixing:
rms(total) = 0.17947E-03 rms(broyden)= 0.17930E-03
rms(prec ) = 0.21679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8230
9.2142 6.3254 3.8879 2.5526 2.5526 1.9027 1.5141 1.5141 1.1638 1.1638
1.2995 0.3331 0.4860 0.4860 1.0762 1.0762 0.8829 0.8829 1.0744 0.9814
0.9814 0.8620 0.7696 0.7696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21191.87238052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18791183
PAW double counting = 18949.54874475 -18805.08038653
entropy T*S EENTRO = 0.04109098
eigenvalues EBANDS = -2153.83446084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52245259 eV
energy without entropy = -383.56354357 energy(sigma->0) = -383.53614958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2326210E-04 (-0.2518057E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1494732 magnetization
Broyden mixing:
rms(total) = 0.10562E-03 rms(broyden)= 0.10529E-03
rms(prec ) = 0.13523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8815
9.5277 6.8846 4.5149 2.6181 2.6181 2.1068 1.7328 1.7328 1.1648 1.1648
1.1574 1.1574 0.3331 0.4860 0.4860 1.1345 1.1345 0.9022 0.9022 1.0832
0.9915 0.8109 0.8109 0.7919 0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21191.85944890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18795902
PAW double counting = 18949.43564251 -18804.96730049
entropy T*S EENTRO = 0.04102795
eigenvalues EBANDS = -2153.84738369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52247585 eV
energy without entropy = -383.56350380 energy(sigma->0) = -383.53615184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8747758E-05 (-0.2407662E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1494732 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.24532215
-Hartree energ DENC = -21191.84472054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18778854
PAW double counting = 18949.37627372 -18804.90794235
entropy T*S EENTRO = 0.04098381
eigenvalues EBANDS = -2153.86189552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52248460 eV
energy without entropy = -383.56346841 energy(sigma->0) = -383.53614587
--------------------------------------------------------------------------------------------------------
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 -57.6039 2 -57.5253 3 -57.9027 4 -57.7023 5 -57.6065
6 -58.0321 7 -93.1744 8 -93.4613 9 -93.2932 10 -93.0127
11 -92.9649 12 -93.2364 13 -93.5981 14 -93.2840 15 -93.0265
16 -93.1590 17 -79.4768 18 -79.9219 19 -80.4014 20 -80.1525
21 -79.5586 22 -79.9201 23 -80.5137 24 -80.2893 25 -72.1793
26 -72.3588 27 -72.5047 28 -72.1431 29 -72.6071 30 -72.4037
31 -41.7107 32 -41.6326 33 -43.5340 34 -41.3368 35 -41.2829
36 -41.3663 37 -41.7075 38 -41.7516 39 -41.6877 40 -44.7530
41 -44.5756 42 -40.0497 43 -39.9505 44 -40.0141 45 -40.0122
46 -39.9201 47 -40.0038 48 -43.0685 49 -43.0840 50 -43.1989
51 -43.2123 52 -41.8302 53 -41.7332 54 -43.6347 55 -41.4683
56 -41.4077 57 -41.4752 58 -41.8151 59 -41.8682 60 -41.8029
61 -44.8228 62 -44.7239 63 -40.0531 64 -40.0096 65 -40.0888
66 -40.0543 67 -40.1301 68 -40.1410 69 -43.2999 70 -43.2794
71 -43.1350 72 -43.1476
E-fermi : -5.3521 XC(G=0): -1.0384 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0728 2.00000
2 -24.9153 2.00000
3 -24.5078 2.00000
4 -24.4083 2.00000
5 -24.2599 2.00000
6 -24.2121 2.00000
7 -23.7324 2.00000
8 -23.6875 2.00000
9 -20.7912 2.00000
10 -20.6879 2.00000
11 -20.5635 2.00000
12 -20.5028 2.00000
13 -19.7936 2.00000
14 -19.7373 2.00000
15 -17.3326 2.00000
16 -17.2315 2.00000
17 -16.8497 2.00000
18 -16.7346 2.00000
19 -16.4402 2.00000
20 -16.3446 2.00000
21 -13.7457 2.00000
22 -13.7377 2.00000
23 -13.4642 2.00000
24 -13.3328 2.00000
25 -13.0054 2.00000
26 -12.9770 2.00000
27 -12.5460 2.00000
28 -12.4126 2.00000
29 -12.4096 2.00000
30 -12.3385 2.00000
31 -11.8214 2.00000
32 -11.7640 2.00000
33 -11.6820 2.00000
34 -11.6134 2.00000
35 -11.5443 2.00000
36 -11.4766 2.00000
37 -10.7174 2.00000
38 -10.6393 2.00000
39 -10.3196 2.00000
40 -10.2446 2.00000
41 -10.0496 2.00000
42 -9.9865 2.00000
43 -9.8839 2.00000
44 -9.8199 2.00000
45 -9.8043 2.00000
46 -9.7893 2.00000
47 -9.7147 2.00000
48 -9.6395 2.00000
49 -9.5371 2.00000
50 -9.4981 2.00000
51 -9.3819 2.00000
52 -9.3410 2.00000
53 -9.2640 2.00000
54 -9.1805 2.00000
55 -9.1644 2.00000
56 -9.1080 2.00000
57 -8.8446 2.00000
58 -8.8124 2.00000
59 -8.7527 2.00000
60 -8.6990 2.00000
61 -8.6352 2.00000
62 -8.4893 2.00000
63 -8.3135 2.00000
64 -8.2627 2.00000
65 -8.2239 2.00000
66 -8.1482 2.00000
67 -8.0299 2.00000
68 -8.0130 2.00000
69 -7.8559 2.00000
70 -7.7884 2.00000
71 -7.7361 2.00000
72 -7.5677 2.00000
73 -7.4802 2.00000
74 -7.3958 2.00000
75 -7.3219 2.00000
76 -7.2614 2.00000
77 -7.2091 2.00000
78 -7.1280 2.00000
79 -7.0738 2.00000
80 -7.0239 2.00000
81 -6.8830 2.00000
82 -6.8415 2.00000
83 -6.7309 2.00000
84 -6.6551 2.00000
85 -6.2664 2.00000
86 -6.2576 2.00000
87 -6.0429 2.00001
88 -6.0302 2.00002
89 -5.7918 2.00800
90 -5.5788 2.06802
91 -5.5353 2.02808
92 -5.4856 1.89587
93 -0.9383 -0.00000
94 -0.7208 -0.00000
95 -0.5482 -0.00000
96 -0.4722 -0.00000
97 -0.2952 -0.00000
98 -0.2752 -0.00000
99 -0.1119 -0.00000
100 -0.0425 -0.00000
101 0.0386 0.00000
102 0.1927 0.00000
103 0.2155 0.00000
104 0.2414 0.00000
105 0.2884 0.00000
106 0.3503 0.00000
107 0.4088 0.00000
108 0.4248 0.00000
109 0.4767 0.00000
110 0.4889 0.00000
111 0.5268 0.00000
112 0.5795 0.00000
113 0.6086 0.00000
114 0.6642 0.00000
115 0.7078 0.00000
116 0.7132 0.00000
117 0.7431 0.00000
118 0.7761 0.00000
119 0.8206 0.00000
120 0.8349 0.00000
121 0.8567 0.00000
122 0.8819 0.00000
123 0.9168 0.00000
124 0.9260 0.00000
125 0.9954 0.00000
126 1.0185 0.00000
127 1.0643 0.00000
128 1.0703 0.00000
129 1.0924 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 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.080 1.332 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.006 0.005 0.128 0.002
-0.117 0.086 0.003 -0.006 1.594 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3062.37680 5548.37382 6244.48234 1028.76241 1063.92438 -902.62726
Hartree 5137.41577 7573.32777 8481.07175 801.42562 900.28805 -860.99859
E(xc) -724.10772 -723.62028 -724.12856 0.69510 0.40600 0.00877
Local -10180.54380-15083.97353-16730.25612 -1787.65930 -1951.14464 1776.21708
n-local -63.32542 -63.66473 -66.52782 0.33787 0.49234 1.16480
augment 10.06394 9.30768 11.92856 -2.14455 -0.59433 -0.50248
Kinetic 2734.41752 2716.77585 2759.15981 -41.61806 -13.34914 -13.06004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9401669 -10.7106725 -11.5072899 -0.2009195 0.0226688 0.2022733
in kB -1.9475653 -1.9067107 -2.0485243 -0.0357676 0.0040355 0.0360086
external PRESSURE = -1.9676001 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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0.160E+02 0.301E+02 0.111E+03 -.192E+02 -.310E+02 -.119E+03 0.317E+01 0.823E+00 0.763E+01 -.216E-03 -.127E-04 -.418E-03
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.940E-04 0.197E-04 -.188E-03
-.693E+02 0.205E+01 0.334E+02 0.713E+02 -.207E+01 -.358E+02 -.197E+01 0.166E-01 0.237E+01 -.135E-03 0.143E-03 -.139E-03
0.114E+02 -.512E+02 -.264E+02 -.130E+02 0.537E+02 0.266E+02 0.169E+01 -.254E+01 -.269E+00 -.107E-03 -.259E-04 -.244E-03
0.157E+01 0.142E+02 -.519E+02 -.260E+01 -.164E+02 0.538E+02 0.104E+01 0.219E+01 -.194E+01 -.914E-04 -.175E-04 -.177E-03
0.251E+02 -.338E+02 0.141E+01 -.281E+02 0.338E+02 -.117E+01 0.299E+01 0.141E-01 -.231E+00 0.152E-03 0.215E-04 -.221E-03
-.229E+02 -.643E+02 0.747E+00 0.240E+02 0.672E+02 -.215E+00 -.103E+01 -.285E+01 -.533E+00 -.782E-04 -.125E-03 -.271E-03
0.193E+02 0.331E+02 0.658E+02 -.228E+02 -.384E+02 -.690E+02 0.352E+01 0.535E+01 0.322E+01 0.140E-03 0.290E-03 0.468E-04
-.891E+02 -.246E+02 0.532E+02 0.958E+02 0.252E+02 -.558E+02 -.665E+01 -.583E+00 0.261E+01 -.320E-03 0.189E-04 0.164E-04
-.783E+02 0.418E+02 -.379E+02 0.829E+02 -.471E+02 0.399E+02 -.451E+01 0.524E+01 -.200E+01 -.910E-04 -.504E-04 -.138E-03
-.673E+02 -.728E+02 0.138E+02 0.709E+02 0.783E+02 -.166E+02 -.357E+01 -.557E+01 0.280E+01 -.112E-03 -.886E-05 -.192E-03
-----------------------------------------------------------------------------------------------
-.426E+02 0.219E+02 0.927E+02 0.284E-13 -.341E-12 -.192E-12 0.426E+02 -.219E+02 -.927E+02 0.668E-02 0.589E-02 -.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64429 10.90841 6.33698 -0.007403 0.001678 -0.003989
11.02203 8.72917 8.53340 -0.000129 -0.002276 -0.001076
13.76893 10.60495 6.17841 0.019480 -0.007159 -0.006950
17.61542 6.74558 4.64145 0.004303 0.001863 -0.001451
15.69848 7.58404 6.94674 -0.005198 -0.011098 0.006394
15.31003 4.75123 4.01892 -0.004109 -0.000560 0.002981
10.07140 10.24783 8.00191 0.010781 -0.010249 0.005075
12.29891 11.75397 6.27331 -0.013339 0.015883 -0.006442
6.91483 9.91959 8.34208 -0.010372 0.000812 0.001464
5.24508 8.26005 10.19192 -0.001830 -0.003280 -0.004135
6.79335 6.94514 7.85390 0.001817 0.010195 0.002981
17.47291 7.41392 6.39703 0.028865 -0.008398 -0.005267
17.13663 4.96429 4.37330 -0.005476 -0.006741 -0.001540
19.46260 9.81262 6.90112 -0.002729 -0.011645 0.011604
19.19323 11.98898 8.96314 -0.065841 -0.016837 0.004902
18.27934 12.50813 6.12478 0.006300 -0.010302 -0.080606
10.17123 11.45268 9.13092 -0.007034 -0.001276 0.006005
8.48467 9.80696 7.88290 0.019529 -0.002167 -0.004818
12.34955 12.63887 7.70057 -0.010242 0.011940 0.012484
12.30998 12.77166 4.95666 -0.016813 0.024308 -0.000979
18.33289 6.43429 7.41713 0.022239 -0.012687 -0.002283
18.15035 8.91629 6.47090 0.006033 0.006470 0.002860
17.59466 4.19016 5.78668 0.003004 0.000773 0.002344
18.02699 4.22514 3.17442 0.006094 0.002826 -0.010379
6.32593 8.34574 8.81386 -0.003862 -0.001129 -0.002775
6.83051 7.19184 6.14978 -0.004352 -0.005892 -0.003179
3.81907 9.22591 10.08470 0.001185 -0.002655 0.000921
18.99638 11.43362 7.30657 0.003603 0.009751 0.012381
18.61313 12.12295 4.47577 0.003226 -0.036133 0.020657
20.77537 12.38457 9.50825 0.013714 0.022588 0.025155
10.63069 10.10007 5.58617 0.004562 -0.000496 -0.000850
9.89621 11.65100 6.00654 -0.012134 0.002462 -0.001952
10.88369 12.09661 8.93526 0.001878 -0.001501 -0.003711
10.92201 7.90903 7.80612 0.000284 -0.001986 0.001312
10.64179 8.36770 9.50088 0.001504 0.000515 0.000543
12.09361 8.94863 8.65752 -0.006492 0.000162 -0.001310
14.72500 11.15297 6.16885 -0.006835 0.021346 -0.003381
13.72764 9.98985 5.26590 -0.015605 0.014102 -0.006262
13.79748 9.92272 7.03964 -0.026456 0.014646 0.014361
13.10634 13.22611 7.85401 0.001684 0.007607 -0.000065
13.16107 12.94541 4.52573 0.001119 0.003727 0.000343
6.74223 10.83380 9.51176 0.000977 -0.002693 -0.003353
6.15023 10.45219 7.17639 0.000276 -0.001255 -0.001692
4.85893 6.82582 10.31399 0.002727 0.000958 0.004677
5.93638 8.74706 11.42010 0.003447 0.005247 0.001148
8.17127 6.51260 8.22784 0.001514 -0.003319 -0.001493
5.79964 5.87795 8.15918 -0.007922 -0.008560 0.001434
7.62311 7.67352 5.73163 -0.000360 -0.001036 0.000958
5.97619 7.40728 5.64068 -0.001833 0.000815 -0.000636
3.81415 10.17815 10.44026 0.000631 0.001111 -0.002229
3.13951 9.10727 9.33741 0.003846 0.000579 0.004622
17.03242 7.38044 3.95196 0.004477 0.000589 0.004984
18.67527 6.84788 4.34762 0.001006 0.001696 -0.002281
18.28433 5.49185 7.15416 0.007636 -0.004800 0.003633
15.12762 8.24109 6.27760 0.002694 -0.002001 -0.034044
15.65799 8.01835 7.95689 0.008419 -0.008733 0.017980
15.19133 6.60885 6.98182 0.007615 -0.041529 0.011023
15.03008 3.68898 3.94914 0.008269 -0.001622 0.003827
15.03180 5.23392 3.06832 -0.001729 0.000806 0.002205
14.69703 5.20850 4.81008 -0.000852 -0.000578 0.005862
17.67619 3.22332 5.75298 0.006457 0.005276 -0.004559
17.63160 4.14328 2.29332 -0.000766 0.003901 0.003318
20.12338 9.23810 8.11139 -0.003424 0.002538 -0.008610
20.41388 9.80567 5.75150 0.000702 -0.001492 -0.006445
18.36608 13.22998 9.06205 0.008034 -0.006282 -0.012627
18.70088 10.92847 9.88780 0.005738 0.002243 -0.012839
16.78712 12.49222 6.23603 -0.005536 0.007462 0.004954
18.78978 13.88537 6.39225 -0.003063 -0.006234 -0.001802
18.12156 11.35278 4.02603 0.005941 0.033650 0.015795
19.56214 12.19351 4.11266 -0.027335 -0.001528 0.019182
21.41552 11.64079 9.77461 0.018737 -0.018097 0.008597
21.28364 13.16484 9.09968 0.018724 0.023703 -0.002957
-----------------------------------------------------------------------------------
total drift: -0.012447 -0.032142 0.018210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5224846001 eV
energy without entropy= -383.5634684139 energy(sigma->0) = -383.53614587
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 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 1.508 0.017 2.198
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.961 0.318 1.951
9 0.674 0.965 0.273 1.912
10 0.678 0.982 0.237 1.897
11 0.680 0.981 0.235 1.896
12 0.667 0.961 0.335 1.963
13 0.672 0.958 0.318 1.949
14 0.674 0.967 0.273 1.913
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 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 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.233 0.014 3.210
30 0.963 2.238 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 294.735
User time (sec): 290.651
System time (sec): 4.083
Elapsed time (sec): 294.833
Maximum memory used (kb): 2883300.
Average memory used (kb): N/A
Minor page faults: 242366
Major page faults: 0
Voluntary context switches: 3221