iterations/neb0_image07_iter47_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 07:59:32
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.273 0.395 0.287- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.644 0.478- 53 1.11 52 1.12 12 1.83 13 1.88
5 0.562 0.584 0.518- 55 1.14 57 1.16 56 1.19 12 1.82
6 0.590 0.777 0.477- 59 1.10 60 1.10 58 1.10 13 1.89
7 0.274 0.489 0.293- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.174 0.535 0.254- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.365 0.538 0.368- 42 1.48 43 1.51 18 1.65 25 1.75
10 0.445 0.469 0.345- 45 1.51 44 1.58 25 1.72 27 1.93
11 0.379 0.419 0.496- 47 1.51 46 1.51 26 1.74 25 1.77
12 0.610 0.580 0.443- 22 1.65 21 1.70 5 1.82 4 1.83
13 0.639 0.729 0.431- 24 1.67 23 1.68 4 1.88 6 1.89
14 0.631 0.422 0.427- 64 1.49 63 1.51 22 1.65 28 1.74
15 0.565 0.322 0.355- 65 1.50 66 1.51 30 1.73 28 1.76
16 0.560 0.368 0.551- 67 1.48 68 1.50 29 1.72 28 1.76
17 0.287 0.519 0.194- 33 0.99 7 1.65
18 0.312 0.512 0.365- 9 1.65 7 1.65
19 0.199 0.562 0.161- 40 0.98 8 1.67
20 0.139 0.595 0.283- 41 0.98 8 1.66
21 0.592 0.588 0.336- 54 1.00 12 1.70
22 0.626 0.502 0.453- 14 1.65 12 1.65
23 0.633 0.716 0.321- 61 0.97 13 1.68
24 0.686 0.773 0.445- 62 0.96 13 1.67
25 0.396 0.470 0.406- 10 1.72 9 1.75 11 1.77
26 0.351 0.458 0.582- 48 1.01 49 1.02 11 1.74
27 0.445 0.563 0.318- 51 1.15 50 1.21 10 1.93
28 0.585 0.372 0.444- 14 1.74 15 1.76 16 1.76
29 0.596 0.386 0.636- 69 1.03 70 1.04 16 1.72
30 0.600 0.259 0.316- 72 1.01 71 1.01 15 1.73
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.359- 1 1.10
33 0.262 0.542 0.164- 17 0.99
34 0.268 0.372 0.353- 2 1.10
35 0.305 0.376 0.261- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.584 0.117- 19 0.98
41 0.110 0.582 0.309- 20 0.98
42 0.381 0.557 0.278- 9 1.48
43 0.366 0.597 0.431- 9 1.51
44 0.479 0.436 0.411- 10 1.58
45 0.452 0.434 0.257- 10 1.51
46 0.348 0.368 0.457- 11 1.51
47 0.420 0.386 0.533- 11 1.51
48 0.320 0.475 0.569- 26 1.01
49 0.367 0.489 0.624- 26 1.02
50 0.485 0.560 0.314- 27 1.21
51 0.431 0.586 0.383- 27 1.15
52 0.639 0.642 0.548- 4 1.12
53 0.687 0.630 0.469- 4 1.11
54 0.606 0.624 0.300- 21 1.00
55 0.564 0.590 0.593- 5 1.14
56 0.557 0.528 0.495- 5 1.19
57 0.537 0.621 0.486- 5 1.16
58 0.589 0.827 0.447- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.640 0.753 0.282- 23 0.97
62 0.685 0.805 0.493- 24 0.96
63 0.642 0.418 0.328- 14 1.51
64 0.670 0.402 0.481- 14 1.49
65 0.523 0.290 0.389- 15 1.50
66 0.557 0.365 0.276- 15 1.51
67 0.524 0.417 0.562- 16 1.48
68 0.543 0.298 0.562- 16 1.50
69 0.602 0.435 0.653- 29 1.03
70 0.624 0.357 0.652- 29 1.04
71 0.624 0.270 0.273- 30 1.01
72 0.609 0.221 0.357- 30 1.01
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)
0.220702620 0.526117790 0.334914600
0.272951000 0.395305750 0.287392560
0.142861230 0.454775900 0.236695570
0.651010630 0.643659440 0.477528500
0.562367310 0.584305450 0.518025730
0.589647430 0.776586570 0.476933650
0.274151500 0.488638190 0.292884080
0.174208320 0.534663040 0.254443470
0.364570710 0.537904190 0.368178020
0.444817150 0.468628020 0.344570570
0.379199300 0.419076180 0.495563280
0.610257190 0.580370320 0.443182840
0.639123490 0.728907600 0.431037790
0.631144830 0.422258080 0.426557960
0.565470400 0.321560040 0.355365430
0.560324910 0.367570710 0.550776450
0.287043820 0.519467140 0.193906110
0.312467070 0.512014540 0.365351850
0.198597130 0.561611170 0.161153430
0.138781320 0.594684770 0.283141620
0.592313530 0.587653160 0.336111560
0.625706820 0.501702130 0.453450320
0.632871920 0.716173150 0.321031400
0.685637070 0.773264370 0.445385600
0.396470870 0.470358010 0.406143320
0.350638550 0.457937550 0.581920250
0.445295000 0.563292010 0.318073880
0.584866050 0.371506990 0.444106790
0.596393120 0.386472210 0.635845930
0.599595600 0.258553550 0.316191280
0.209416520 0.497459730 0.393523210
0.229239690 0.576677420 0.358985110
0.261987860 0.542104850 0.163971630
0.267665160 0.371969360 0.352979860
0.304670680 0.376237690 0.260634780
0.246211710 0.378672730 0.242376580
0.116299660 0.461095380 0.186707420
0.127221480 0.437455150 0.299099830
0.165028620 0.414511090 0.213470120
0.179627720 0.583894220 0.116845570
0.110206060 0.581551290 0.308856550
0.380635700 0.557339520 0.278471700
0.365897770 0.596716990 0.431362750
0.479122430 0.435655370 0.411072190
0.452106030 0.433715330 0.256652070
0.347637110 0.367955600 0.456514810
0.420259930 0.386387260 0.533368750
0.319747000 0.475456180 0.569403320
0.366759630 0.489483870 0.624053890
0.485419450 0.560316380 0.314474490
0.431463600 0.586295050 0.382551040
0.639336670 0.642325750 0.548353770
0.686520050 0.629739440 0.468661620
0.606233980 0.624446020 0.300291820
0.563973460 0.590349290 0.593296070
0.557246920 0.527912070 0.495105460
0.537258220 0.621468980 0.485776760
0.588763960 0.827146590 0.447307690
0.591492020 0.782842300 0.549863410
0.557195970 0.753174470 0.461840470
0.640292350 0.752946430 0.282043550
0.685128960 0.805344590 0.492910580
0.641613050 0.418042470 0.328300580
0.670346330 0.401997760 0.481341140
0.523489290 0.289864970 0.388623560
0.557058470 0.365472250 0.275590070
0.523797940 0.416940060 0.562096490
0.543046020 0.297838820 0.562381030
0.601600150 0.435450900 0.653251580
0.623729300 0.357054730 0.651784960
0.624259540 0.270034040 0.273160380
0.609185470 0.220942460 0.356587460
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)
0.22070262 0.52611779 0.33491460
0.27295100 0.39530575 0.28739256
0.14286123 0.45477590 0.23669557
0.65101063 0.64365944 0.47752850
0.56236731 0.58430545 0.51802573
0.58964743 0.77658657 0.47693365
0.27415150 0.48863819 0.29288408
0.17420832 0.53466304 0.25444347
0.36457071 0.53790419 0.36817802
0.44481715 0.46862802 0.34457057
0.37919930 0.41907618 0.49556328
0.61025719 0.58037032 0.44318284
0.63912349 0.72890760 0.43103779
0.63114483 0.42225808 0.42655796
0.56547040 0.32156004 0.35536543
0.56032491 0.36757071 0.55077645
0.28704382 0.51946714 0.19390611
0.31246707 0.51201454 0.36535185
0.19859713 0.56161117 0.16115343
0.13878132 0.59468477 0.28314162
0.59231353 0.58765316 0.33611156
0.62570682 0.50170213 0.45345032
0.63287192 0.71617315 0.32103140
0.68563707 0.77326437 0.44538560
0.39647087 0.47035801 0.40614332
0.35063855 0.45793755 0.58192025
0.44529500 0.56329201 0.31807388
0.58486605 0.37150699 0.44410679
0.59639312 0.38647221 0.63584593
0.59959560 0.25855355 0.31619128
0.20941652 0.49745973 0.39352321
0.22923969 0.57667742 0.35898511
0.26198786 0.54210485 0.16397163
0.26766516 0.37196936 0.35297986
0.30467068 0.37623769 0.26063478
0.24621171 0.37867273 0.24237658
0.11629966 0.46109538 0.18670742
0.12722148 0.43745515 0.29909983
0.16502862 0.41451109 0.21347012
0.17962772 0.58389422 0.11684557
0.11020606 0.58155129 0.30885655
0.38063570 0.55733952 0.27847170
0.36589777 0.59671699 0.43136275
0.47912243 0.43565537 0.41107219
0.45210603 0.43371533 0.25665207
0.34763711 0.36795560 0.45651481
0.42025993 0.38638726 0.53336875
0.31974700 0.47545618 0.56940332
0.36675963 0.48948387 0.62405389
0.48541945 0.56031638 0.31447449
0.43146360 0.58629505 0.38255104
0.63933667 0.64232575 0.54835377
0.68652005 0.62973944 0.46866162
0.60623398 0.62444602 0.30029182
0.56397346 0.59034929 0.59329607
0.55724692 0.52791207 0.49510546
0.53725822 0.62146898 0.48577676
0.58876396 0.82714659 0.44730769
0.59149202 0.78284230 0.54986341
0.55719597 0.75317447 0.46184047
0.64029235 0.75294643 0.28204355
0.68512896 0.80534459 0.49291058
0.64161305 0.41804247 0.32830058
0.67034633 0.40199776 0.48134114
0.52348929 0.28986497 0.38862356
0.55705847 0.36547225 0.27559007
0.52379794 0.41694006 0.56209649
0.54304602 0.29783882 0.56238103
0.60160015 0.43545090 0.65325158
0.62372930 0.35705473 0.65178496
0.62425954 0.27003404 0.27316038
0.60918547 0.22094246 0.35658746
position of ions in cartesian coordinates (Angst):
6.62107860 10.52235580 5.02371900
8.18853000 7.90611500 4.31088840
4.28583690 9.09551800 3.55043355
19.53031890 12.87318880 7.16292750
16.87101930 11.68610900 7.77038595
17.68942290 15.53173140 7.15400475
8.22454500 9.77276380 4.39326120
5.22624960 10.69326080 3.81665205
10.93712130 10.75808380 5.52267030
13.34451450 9.37256040 5.16855855
11.37597900 8.38152360 7.43344920
18.30771570 11.60740640 6.64774260
19.17370470 14.57815200 6.46556685
18.93434490 8.44516160 6.39836940
16.96411200 6.43120080 5.33048145
16.80974730 7.35141420 8.26164675
8.61131460 10.38934280 2.90859165
9.37401210 10.24029080 5.48027775
5.95791390 11.23222340 2.41730145
4.16343960 11.89369540 4.24712430
17.76940590 11.75306320 5.04167340
18.77120460 10.03404260 6.80175480
18.98615760 14.32346300 4.81547100
20.56911210 15.46528740 6.68078400
11.89412610 9.40716020 6.09214980
10.51915650 9.15875100 8.72880375
13.35885000 11.26584020 4.77110820
17.54598150 7.43013980 6.66160185
17.89179360 7.72944420 9.53768895
17.98786800 5.17107100 4.74286920
6.28249560 9.94919460 5.90284815
6.87719070 11.53354840 5.38477665
7.85963580 10.84209700 2.45957445
8.02995480 7.43938720 5.29469790
9.14012040 7.52475380 3.90952170
7.38635130 7.57345460 3.63564870
3.48898980 9.22190760 2.80061130
3.81664440 8.74910300 4.48649745
4.95085860 8.29022180 3.20205180
5.38883160 11.67788440 1.75268355
3.30618180 11.63102580 4.63284825
11.41907100 11.14679040 4.17707550
10.97693310 11.93433980 6.47044125
14.37367290 8.71310740 6.16608285
13.56318090 8.67430660 3.84978105
10.42911330 7.35911200 6.84772215
12.60779790 7.72774520 8.00053125
9.59241000 9.50912360 8.54104980
11.00278890 9.78967740 9.36080835
14.56258350 11.20632760 4.71711735
12.94390800 11.72590100 5.73826560
19.18010010 12.84651500 8.22530655
20.59560150 12.59478880 7.02992430
18.18701940 12.48892040 4.50437730
16.91920380 11.80698580 8.89944105
16.71740760 10.55824140 7.42658190
16.11774660 12.42937960 7.28665140
17.66291880 16.54293180 6.70961535
17.74476060 15.65684600 8.24795115
16.71587910 15.06348940 6.92760705
19.20877050 15.05892860 4.23065325
20.55386880 16.10689180 7.39365870
19.24839150 8.36084940 4.92450870
20.11038990 8.03995520 7.22011710
15.70467870 5.79729940 5.82935340
16.71175410 7.30944500 4.13385105
15.71393820 8.33880120 8.43144735
16.29138060 5.95677640 8.43571545
18.04800450 8.70901800 9.79877370
18.71187900 7.14109460 9.77677440
18.72778620 5.40068080 4.09740570
18.27556410 4.41884920 5.34881190
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2387
Maximum index for augmentation-charges 1426 (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 : 330
total energy-change (2. order) : 0.1434692E+04 (-0.4414745E+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 = 14942.21890516
-Hartree energ DENC = -20479.49336753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.33408606
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02872260
eigenvalues EBANDS = -1097.24644590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1434.69185258 eV
energy without entropy = 1434.66312998 energy(sigma->0) = 1434.68227838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1199511E+04 (-0.1125109E+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 = 14942.21890516
-Hartree energ DENC = -20479.49336753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.33408606
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04017132
eigenvalues EBANDS = -2296.76891523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.18083196 eV
energy without entropy = 235.14066064 energy(sigma->0) = 235.16744152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5969429E+03 (-0.5928884E+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 = 14942.21890516
-Hartree energ DENC = -20479.49336753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.33408606
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01504397
eigenvalues EBANDS = -2893.68668921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.76206937 eV
energy without entropy = -361.77711334 energy(sigma->0) = -361.76708403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6654957E+02 (-0.6626713E+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 = 14942.21890516
-Hartree energ DENC = -20479.49336753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.33408606
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -2960.23281559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.31164309 eV
energy without entropy = -428.32323972 energy(sigma->0) = -428.31550863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1479001E+01 (-0.1475901E+01)
number of electron 184.0000007 magnetization
augmentation part 8.1832871 magnetization
Broyden mixing:
rms(total) = 0.41972E+01 rms(broyden)= 0.41948E+01
rms(prec ) = 0.43560E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -20479.49336753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.33408606
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159661
eigenvalues EBANDS = -2961.71181665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.79064417 eV
energy without entropy = -429.80224078 energy(sigma->0) = -429.79450971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4440192E+02 (-0.1471193E+02)
number of electron 184.0000012 magnetization
augmentation part 6.2702862 magnetization
Broyden mixing:
rms(total) = 0.20484E+01 rms(broyden)= 0.20476E+01
rms(prec ) = 0.20858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
1.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -20901.37792652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.09887966
PAW double counting = 10012.31363083 -9866.67585532
entropy T*S EENTRO = 0.03764635
eigenvalues EBANDS = -2515.24571474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.38872899 eV
energy without entropy = -385.42637534 energy(sigma->0) = -385.40127777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3251266E+01 (-0.1261026E+01)
number of electron 184.0000011 magnetization
augmentation part 6.0059515 magnetization
Broyden mixing:
rms(total) = 0.10274E+01 rms(broyden)= 0.10271E+01
rms(prec ) = 0.10528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.2776 1.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21035.61486633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.73202101
PAW double counting = 14684.81386522 -14539.78706811
entropy T*S EENTRO = 0.03404357
eigenvalues EBANDS = -2384.77606873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.13746261 eV
energy without entropy = -382.17150618 energy(sigma->0) = -382.14881047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1435502E+01 (-0.2024405E+00)
number of electron 184.0000012 magnetization
augmentation part 6.0943665 magnetization
Broyden mixing:
rms(total) = 0.42963E+00 rms(broyden)= 0.42956E+00
rms(prec ) = 0.44823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
2.2510 1.0633 1.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21110.18822023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.65714575
PAW double counting = 16830.05134922 -16685.22224061
entropy T*S EENTRO = 0.05714749
eigenvalues EBANDS = -2312.51775302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.70196066 eV
energy without entropy = -380.75910815 energy(sigma->0) = -380.72100982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5435142E+00 (-0.8190246E-01)
number of electron 184.0000011 magnetization
augmentation part 6.0621788 magnetization
Broyden mixing:
rms(total) = 0.14614E+00 rms(broyden)= 0.14587E+00
rms(prec ) = 0.16844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
2.3085 1.0541 1.0541 0.7626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21191.70821471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.67857444
PAW double counting = 18454.50778191 -18309.94414550
entropy T*S EENTRO = 0.05153760
eigenvalues EBANDS = -2234.20459098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.15844650 eV
energy without entropy = -380.20998410 energy(sigma->0) = -380.17562570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.5562594E-01 (-0.8187686E-01)
number of electron 184.0000011 magnetization
augmentation part 6.0623946 magnetization
Broyden mixing:
rms(total) = 0.87353E-01 rms(broyden)= 0.87120E-01
rms(prec ) = 0.10387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
2.2752 1.3184 1.0218 1.0218 0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21208.87820968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.16247849
PAW double counting = 18544.83345107 -18400.24551036
entropy T*S EENTRO = 0.04624362
eigenvalues EBANDS = -2217.48188446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.10282056 eV
energy without entropy = -380.14906418 energy(sigma->0) = -380.11823510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3117465E-01 (-0.5602240E-02)
number of electron 184.0000011 magnetization
augmentation part 6.0538499 magnetization
Broyden mixing:
rms(total) = 0.71308E-01 rms(broyden)= 0.71224E-01
rms(prec ) = 0.86722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
2.2909 1.2914 0.9124 0.9124 0.7385 0.6548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21224.28778660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.45999952
PAW double counting = 18554.30008493 -18409.66111993
entropy T*S EENTRO = 0.04700250
eigenvalues EBANDS = -2202.39043710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07164591 eV
energy without entropy = -380.11864841 energy(sigma->0) = -380.08731341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1024218E-01 (-0.3830783E-02)
number of electron 184.0000011 magnetization
augmentation part 6.0577222 magnetization
Broyden mixing:
rms(total) = 0.64287E-01 rms(broyden)= 0.64196E-01
rms(prec ) = 0.78844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
2.1650 2.1650 1.0768 1.0768 0.7995 0.7995 0.3904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21231.20403572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.57961557
PAW double counting = 18555.88491785 -18411.22940750
entropy T*S EENTRO = 0.05418485
eigenvalues EBANDS = -2195.60728953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.06140373 eV
energy without entropy = -380.11558858 energy(sigma->0) = -380.07946535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2982995E-01 (-0.3919968E-02)
number of electron 184.0000011 magnetization
augmentation part 6.0554453 magnetization
Broyden mixing:
rms(total) = 0.31631E-01 rms(broyden)= 0.31589E-01
rms(prec ) = 0.44528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
2.3840 2.3840 1.0678 1.0678 0.9084 0.9084 0.6394 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21252.80982970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.91408905
PAW double counting = 18529.50532882 -18384.78683160
entropy T*S EENTRO = 0.05850654
eigenvalues EBANDS = -2174.37344765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.03157378 eV
energy without entropy = -380.09008032 energy(sigma->0) = -380.05107596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2717514E-02 (-0.1893433E-02)
number of electron 184.0000011 magnetization
augmentation part 6.0491278 magnetization
Broyden mixing:
rms(total) = 0.39507E-01 rms(broyden)= 0.39418E-01
rms(prec ) = 0.48201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
2.5547 2.5547 1.1068 1.1068 0.8259 0.8259 0.7993 0.5330 0.4662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21264.39706838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08759878
PAW double counting = 18520.02724718 -18375.29099006
entropy T*S EENTRO = 0.05227301
eigenvalues EBANDS = -2162.96852755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.02885626 eV
energy without entropy = -380.08112927 energy(sigma->0) = -380.04628060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2309312E-03 (-0.6982025E-03)
number of electron 184.0000011 magnetization
augmentation part 6.0528636 magnetization
Broyden mixing:
rms(total) = 0.23425E-01 rms(broyden)= 0.23334E-01
rms(prec ) = 0.31031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
3.1971 2.5332 1.1555 1.1555 1.0713 1.0713 1.0515 0.6674 0.4604 0.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21273.26641466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19620833
PAW double counting = 18514.92893425 -18370.17459440
entropy T*S EENTRO = 0.05589478
eigenvalues EBANDS = -2154.22926439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.02862533 eV
energy without entropy = -380.08452011 energy(sigma->0) = -380.04725693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7329133E-02 (-0.8079098E-03)
number of electron 184.0000011 magnetization
augmentation part 6.0506033 magnetization
Broyden mixing:
rms(total) = 0.15436E-01 rms(broyden)= 0.15421E-01
rms(prec ) = 0.20291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
3.4761 2.5104 1.3368 1.1835 1.1835 1.0073 1.0073 0.7387 0.5322 0.4998
0.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21286.11963753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.33140005
PAW double counting = 18497.89160161 -18353.12293508
entropy T*S EENTRO = 0.05406730
eigenvalues EBANDS = -2141.53106156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.03595447 eV
energy without entropy = -380.09002177 energy(sigma->0) = -380.05397690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6950547E-02 (-0.3130980E-03)
number of electron 184.0000011 magnetization
augmentation part 6.0494342 magnetization
Broyden mixing:
rms(total) = 0.95924E-02 rms(broyden)= 0.95574E-02
rms(prec ) = 0.13283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
3.9417 2.4769 1.5194 1.0777 1.0777 1.0578 1.0578 1.0681 0.8513 0.4900
0.4917 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21291.61590126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37033732
PAW double counting = 18489.42749895 -18344.65795148
entropy T*S EENTRO = 0.05241383
eigenvalues EBANDS = -2136.07991313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.04290501 eV
energy without entropy = -380.09531885 energy(sigma->0) = -380.06037629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8406763E-02 (-0.1715820E-03)
number of electron 184.0000011 magnetization
augmentation part 6.0488484 magnetization
Broyden mixing:
rms(total) = 0.10053E-01 rms(broyden)= 0.10044E-01
rms(prec ) = 0.12432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
4.5545 2.5028 1.8529 1.5409 1.1245 1.1245 0.9392 0.9392 1.0200 0.7952
0.5381 0.4915 0.4915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21297.19546486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40297516
PAW double counting = 18483.38396327 -18338.61213066
entropy T*S EENTRO = 0.05181475
eigenvalues EBANDS = -2130.54308017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.05131178 eV
energy without entropy = -380.10312652 energy(sigma->0) = -380.06858336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9412466E-02 (-0.9612562E-04)
number of electron 184.0000011 magnetization
augmentation part 6.0491307 magnetization
Broyden mixing:
rms(total) = 0.56906E-02 rms(broyden)= 0.56864E-02
rms(prec ) = 0.69686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
5.6488 2.5177 2.5177 1.2845 1.2845 0.9779 0.9779 1.0449 1.0449 1.0212
0.7432 0.4922 0.4922 0.5193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21301.78601736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41917722
PAW double counting = 18481.75958336 -18336.98732090
entropy T*S EENTRO = 0.05215577
eigenvalues EBANDS = -2125.97891309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.06072424 eV
energy without entropy = -380.11288001 energy(sigma->0) = -380.07810950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5517678E-02 (-0.5757762E-04)
number of electron 184.0000011 magnetization
augmentation part 6.0494259 magnetization
Broyden mixing:
rms(total) = 0.31048E-02 rms(broyden)= 0.30910E-02
rms(prec ) = 0.39371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
6.0973 2.8033 2.4421 1.4224 1.4224 1.1449 0.9540 0.9540 1.0369 1.0369
0.8086 0.8086 0.4924 0.4924 0.5224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21303.99517714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42405269
PAW double counting = 18482.63135657 -18337.85865274
entropy T*S EENTRO = 0.05247708
eigenvalues EBANDS = -2123.78090912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.06624192 eV
energy without entropy = -380.11871900 energy(sigma->0) = -380.08373428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4240149E-02 (-0.1914608E-04)
number of electron 184.0000011 magnetization
augmentation part 6.0492168 magnetization
Broyden mixing:
rms(total) = 0.30976E-02 rms(broyden)= 0.30944E-02
rms(prec ) = 0.37381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
6.8101 3.1504 2.4351 1.5760 1.5760 0.9857 0.9857 1.0526 1.0526 1.0895
0.9538 0.9538 0.7378 0.4923 0.4923 0.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21304.69338424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41788275
PAW double counting = 18485.98727102 -18341.21441723
entropy T*S EENTRO = 0.05217265
eigenvalues EBANDS = -2123.08061778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07048207 eV
energy without entropy = -380.12265472 energy(sigma->0) = -380.08787295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3536693E-02 (-0.1647768E-04)
number of electron 184.0000011 magnetization
augmentation part 6.0492293 magnetization
Broyden mixing:
rms(total) = 0.13700E-02 rms(broyden)= 0.13677E-02
rms(prec ) = 0.18203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6028
7.2916 3.5423 2.3190 2.3190 1.2291 1.2291 1.1915 1.1915 0.9640 0.9640
0.9384 0.9384 0.8622 0.7608 0.4924 0.4924 0.5212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21305.31859242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41395214
PAW double counting = 18489.29802192 -18344.52504879
entropy T*S EENTRO = 0.05229802
eigenvalues EBANDS = -2122.45526038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07401876 eV
energy without entropy = -380.12631678 energy(sigma->0) = -380.09145144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2459798E-02 (-0.1283179E-04)
number of electron 184.0000011 magnetization
augmentation part 6.0493899 magnetization
Broyden mixing:
rms(total) = 0.10595E-02 rms(broyden)= 0.10558E-02
rms(prec ) = 0.12970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6473
7.7059 3.9159 2.4763 2.4763 1.4063 1.4063 0.9698 0.9698 1.0305 1.0305
1.1081 1.0464 1.0464 0.7780 0.7780 0.4925 0.4925 0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21305.50897040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40774448
PAW double counting = 18490.76378724 -18345.99016697
entropy T*S EENTRO = 0.05245299
eigenvalues EBANDS = -2122.26193665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07647856 eV
energy without entropy = -380.12893155 energy(sigma->0) = -380.09396289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1146301E-02 (-0.4530607E-05)
number of electron 184.0000011 magnetization
augmentation part 6.0493346 magnetization
Broyden mixing:
rms(total) = 0.87618E-03 rms(broyden)= 0.87583E-03
rms(prec ) = 0.10446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6763
7.9025 4.4233 2.5440 2.5440 1.5407 1.5407 1.1562 1.1562 0.9687 0.9687
0.9831 0.9831 0.9751 0.9751 0.9316 0.7505 0.4924 0.4924 0.5213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21305.64622885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40660043
PAW double counting = 18490.52074670 -18345.74719705
entropy T*S EENTRO = 0.05246618
eigenvalues EBANDS = -2122.12462303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07762486 eV
energy without entropy = -380.13009105 energy(sigma->0) = -380.09511359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5581443E-03 (-0.1596453E-05)
number of electron 184.0000011 magnetization
augmentation part 6.0492582 magnetization
Broyden mixing:
rms(total) = 0.40452E-03 rms(broyden)= 0.40399E-03
rms(prec ) = 0.51401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
8.2417 4.9183 2.6725 2.6725 1.6197 1.6197 1.2791 1.2791 0.9696 0.9696
1.0753 1.0753 1.0474 0.9567 0.9567 0.4924 0.4924 0.5214 0.7791 0.7791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21305.68928954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40590767
PAW double counting = 18490.05630394 -18345.28299055
entropy T*S EENTRO = 0.05242171
eigenvalues EBANDS = -2122.08114700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07818301 eV
energy without entropy = -380.13060472 energy(sigma->0) = -380.09565691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2781700E-03 (-0.8510306E-06)
number of electron 184.0000011 magnetization
augmentation part 6.0492316 magnetization
Broyden mixing:
rms(total) = 0.23408E-03 rms(broyden)= 0.23274E-03
rms(prec ) = 0.29835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7464
8.3020 5.3833 2.6596 2.6596 1.8532 1.8532 1.2879 1.2879 1.3199 0.9723
0.9723 1.0601 1.0601 1.0004 1.0004 0.8734 0.8734 0.7499 0.4924 0.4924
0.5214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21305.73615403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40594126
PAW double counting = 18489.73693849 -18344.96360987
entropy T*S EENTRO = 0.05238547
eigenvalues EBANDS = -2122.03457326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07846118 eV
energy without entropy = -380.13084665 energy(sigma->0) = -380.09592300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1437276E-03 (-0.4651382E-06)
number of electron 184.0000011 magnetization
augmentation part 6.0492418 magnetization
Broyden mixing:
rms(total) = 0.12553E-03 rms(broyden)= 0.12533E-03
rms(prec ) = 0.17326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7943
8.6336 5.7487 3.2663 2.5662 2.3928 1.6102 1.6102 1.2396 1.2396 0.9722
0.9722 1.1733 1.0042 1.0042 1.0450 1.0450 0.4924 0.4924 0.5214 0.8480
0.8480 0.7490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21305.75343608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40594174
PAW double counting = 18489.59058672 -18344.81736985
entropy T*S EENTRO = 0.05240012
eigenvalues EBANDS = -2122.01733831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07860490 eV
energy without entropy = -380.13100502 energy(sigma->0) = -380.09607161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7206714E-04 (-0.2841618E-06)
number of electron 184.0000011 magnetization
augmentation part 6.0492254 magnetization
Broyden mixing:
rms(total) = 0.21333E-03 rms(broyden)= 0.21281E-03
rms(prec ) = 0.24454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7861
8.6285 5.9505 3.4320 2.4321 2.4321 1.9664 1.4430 1.4430 1.1978 1.1978
0.9708 0.9708 1.1235 1.1235 0.9693 0.9693 0.4924 0.4924 0.5214 0.8912
0.8912 0.7480 0.7937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21305.77004859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40598824
PAW double counting = 18489.38277371 -18344.60955889
entropy T*S EENTRO = 0.05237271
eigenvalues EBANDS = -2122.00081490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07867697 eV
energy without entropy = -380.13104968 energy(sigma->0) = -380.09613454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2531022E-04 (-0.1300239E-06)
number of electron 184.0000011 magnetization
augmentation part 6.0492442 magnetization
Broyden mixing:
rms(total) = 0.11793E-03 rms(broyden)= 0.11714E-03
rms(prec ) = 0.13494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8144
8.6274 6.3851 3.7128 2.5762 2.5762 2.3457 1.5214 1.5214 1.2278 1.2278
0.9723 0.9723 1.1821 1.0260 1.0260 1.0033 1.0033 0.9412 0.8215 0.7577
0.4924 0.4924 0.5214 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21305.77415035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40599414
PAW double counting = 18489.47139104 -18344.69814993
entropy T*S EENTRO = 0.05240001
eigenvalues EBANDS = -2121.99679794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07870228 eV
energy without entropy = -380.13110229 energy(sigma->0) = -380.09616895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2013857E-04 (-0.9274510E-07)
number of electron 184.0000011 magnetization
augmentation part 6.0492416 magnetization
Broyden mixing:
rms(total) = 0.74816E-04 rms(broyden)= 0.74808E-04
rms(prec ) = 0.84692E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8275
8.7735 6.6964 4.2856 2.5890 2.5890 1.8956 1.6189 1.4584 1.4584 1.2655
1.2655 0.9710 0.9710 1.0194 1.0194 1.0184 1.0184 1.0462 0.4924 0.4924
0.5214 0.8801 0.8801 0.7580 0.7032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21305.77779485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40594324
PAW double counting = 18489.53556627 -18344.76231729
entropy T*S EENTRO = 0.05239525
eigenvalues EBANDS = -2121.99312579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07872242 eV
energy without entropy = -380.13111767 energy(sigma->0) = -380.09618750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7494811E-05 (-0.4181881E-07)
number of electron 184.0000011 magnetization
augmentation part 6.0492416 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14942.21890516
-Hartree energ DENC = -21305.78137076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40596178
PAW double counting = 18489.50515697 -18344.73190718
entropy T*S EENTRO = 0.05239334
eigenvalues EBANDS = -2121.98957482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07872992 eV
energy without entropy = -380.13112326 energy(sigma->0) = -380.09619436
--------------------------------------------------------------------------------------------------------
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 -57.4896 2 -57.4074 3 -57.9278 4 -57.7196 5 -57.7002
6 -58.1008 7 -92.9947 8 -93.4260 9 -93.0809 10 -93.2696
11 -92.9146 12 -93.1322 13 -93.6866 14 -93.1270 15 -92.8484
16 -92.8044 17 -79.3485 18 -79.6203 19 -80.4233 20 -80.2034
21 -79.3835 22 -79.7222 23 -80.4521 24 -80.2718 25 -71.9473
26 -72.3845 27 -72.5402 28 -71.9705 29 -72.2390 30 -72.2801
31 -41.6582 32 -41.5550 33 -43.3436 34 -41.1906 35 -41.1625
36 -41.2685 37 -41.7260 38 -41.7579 39 -41.6920 40 -44.6139
41 -44.5766 42 -39.8576 43 -40.0460 44 -39.6668 45 -40.2118
46 -39.5744 47 -39.8597 48 -43.1283 49 -43.0738 50 -41.7020
51 -42.2957 52 -41.8413 53 -41.6897 54 -43.2411 55 -41.3239
56 -41.1294 57 -40.9893 58 -41.8280 59 -41.8385 60 -41.7493
61 -44.8366 62 -44.8456 63 -39.7763 64 -39.7523 65 -39.8421
66 -39.7285 67 -39.7814 68 -39.7903 69 -42.8850 70 -42.7820
71 -43.0908 72 -43.1182
E-fermi : -5.2043 XC(G=0): -1.0294 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0428 2.00000
2 -24.9591 2.00000
3 -24.5445 2.00000
4 -24.3923 2.00000
5 -24.0168 2.00000
6 -23.9857 2.00000
7 -23.4871 2.00000
8 -23.3779 2.00000
9 -20.5784 2.00000
10 -20.5383 2.00000
11 -20.3064 2.00000
12 -20.1209 2.00000
13 -19.5332 2.00000
14 -18.9971 2.00000
15 -17.3408 2.00000
16 -17.1864 2.00000
17 -16.8643 2.00000
18 -16.6632 2.00000
19 -16.2495 2.00000
20 -16.1807 2.00000
21 -13.6400 2.00000
22 -13.5641 2.00000
23 -13.3593 2.00000
24 -13.2429 2.00000
25 -12.7793 2.00000
26 -12.7582 2.00000
27 -12.5012 2.00000
28 -12.4669 2.00000
29 -12.2032 2.00000
30 -12.1536 2.00000
31 -11.6028 2.00000
32 -11.4562 2.00000
33 -11.4486 2.00000
34 -11.4388 2.00000
35 -11.3086 2.00000
36 -11.0522 2.00000
37 -10.4944 2.00000
38 -10.4205 2.00000
39 -10.2073 2.00000
40 -10.0797 2.00000
41 -10.0626 2.00000
42 -9.8978 2.00000
43 -9.8911 2.00000
44 -9.8122 2.00000
45 -9.7512 2.00000
46 -9.5848 2.00000
47 -9.5646 2.00000
48 -9.5137 2.00000
49 -9.4025 2.00000
50 -9.3706 2.00000
51 -9.1777 2.00000
52 -9.1255 2.00000
53 -9.1155 2.00000
54 -9.0062 2.00000
55 -8.9084 2.00000
56 -8.9016 2.00000
57 -8.7230 2.00000
58 -8.6866 2.00000
59 -8.6032 2.00000
60 -8.5811 2.00000
61 -8.3781 2.00000
62 -8.1942 2.00000
63 -8.1707 2.00000
64 -8.1162 2.00000
65 -8.0347 2.00000
66 -7.9132 2.00000
67 -7.9078 2.00000
68 -7.7705 2.00000
69 -7.7366 2.00000
70 -7.6661 2.00000
71 -7.6002 2.00000
72 -7.4310 2.00000
73 -7.3476 2.00000
74 -7.1855 2.00000
75 -7.1318 2.00000
76 -7.1106 2.00000
77 -6.9901 2.00000
78 -6.9769 2.00000
79 -6.9010 2.00000
80 -6.8281 2.00000
81 -6.6888 2.00000
82 -6.6466 2.00000
83 -6.5066 2.00000
84 -6.3837 2.00000
85 -6.0820 2.00000
86 -5.9187 2.00001
87 -5.8761 2.00002
88 -5.7168 2.00174
89 -5.4449 2.07076
90 -5.3975 2.04244
91 -5.3821 2.01886
92 -5.3303 1.86617
93 -0.8831 -0.00000
94 -0.7695 -0.00000
95 -0.6380 -0.00000
96 -0.4117 -0.00000
97 -0.3283 -0.00000
98 -0.1674 -0.00000
99 -0.0828 -0.00000
100 -0.0567 -0.00000
101 -0.0039 -0.00000
102 0.1293 0.00000
103 0.2300 0.00000
104 0.2512 0.00000
105 0.3380 0.00000
106 0.3691 0.00000
107 0.4423 0.00000
108 0.4709 0.00000
109 0.5005 0.00000
110 0.5361 0.00000
111 0.5711 0.00000
112 0.6308 0.00000
113 0.6882 0.00000
114 0.6988 0.00000
115 0.7237 0.00000
116 0.7765 0.00000
117 0.7831 0.00000
118 0.8151 0.00000
119 0.8203 0.00000
120 0.8649 0.00000
121 0.8927 0.00000
122 0.9002 0.00000
123 0.9653 0.00000
124 0.9692 0.00000
125 0.9888 0.00000
126 1.0327 0.00000
127 1.0759 0.00000
128 1.0838 0.00000
129 1.1106 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
10.175 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.990 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.431 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423
-0.004 -0.005 8.435 -0.003 0.005 -18.641 0.005 -0.010
-0.010 -0.013 -0.003 8.431 -0.002 0.005 -18.632 0.003
0.003 0.004 0.005 -0.002 8.423 -0.010 0.003 -18.617
total augmentation occupancy for first ion, spin component: 1
7.311 -3.107 0.094 0.194 -0.030 0.014 0.030 -0.005
-3.107 1.348 -0.070 -0.154 0.031 -0.008 -0.017 0.003
0.094 -0.070 1.593 -0.002 -0.006 0.138 -0.003 0.006
0.194 -0.154 -0.002 1.591 0.007 -0.003 0.132 -0.001
-0.030 0.031 -0.006 0.007 1.617 0.006 -0.001 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010
------------------------ 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 4568.69460 4485.27906 5888.23286 563.50335 -524.23163 1134.74173
Hartree 6542.21013 6625.81933 8137.75213 531.09706 -456.64118 1132.91131
E(xc) -721.32916 -721.97320 -721.93397 0.00153 -0.37710 -0.20363
Local -13092.27437-13107.09113-16001.54567 -1098.93889 960.86183 -2272.42271
n-local -59.98558 -59.29683 -57.61405 -2.55607 2.31122 -2.60984
augment 10.34174 10.33026 9.43626 -0.07388 1.25118 0.02097
Kinetic 2731.09672 2734.30812 2712.22174 13.46634 16.16419 7.98488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4831822 -19.8616463 -20.6879700 6.4994406 -0.6614937 0.4227113
in kB -1.5101736 -3.5357644 -3.6828663 1.1570285 -0.1177589 0.0752509
external PRESSURE = -2.9096014 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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-.353E+02 -.881E+02 -.761E+02 0.355E+02 0.943E+02 0.828E+02 -.108E+00 -.581E+01 -.635E+01 -.163E-04 -.241E-04 0.316E-04
-.461E+02 0.145E+02 0.528E+02 0.467E+02 -.146E+02 -.555E+02 -.632E+00 0.900E-01 0.292E+01 0.308E-04 0.268E-04 -.159E-04
-.726E+02 0.275E+02 -.186E+02 0.750E+02 -.284E+02 0.203E+02 -.244E+01 0.780E+00 -.172E+01 0.305E-04 0.445E-05 -.576E-05
0.353E+02 0.455E+02 0.583E+00 -.379E+02 -.468E+02 0.385E+00 0.261E+01 0.131E+01 -.979E+00 -.538E-04 -.205E-05 0.604E-05
0.467E+01 0.124E+01 0.530E+02 -.516E+01 0.361E+00 -.552E+02 0.526E+00 -.176E+01 0.240E+01 -.258E-04 0.337E-04 -.172E-04
0.332E+02 -.275E+01 -.301E+02 -.357E+02 0.489E+01 0.304E+02 0.233E+01 -.206E+01 -.392E+00 -.438E-04 0.245E-04 -.119E-04
0.163E+02 0.586E+02 -.252E+02 -.174E+02 -.613E+02 0.256E+02 0.109E+01 0.283E+01 -.385E+00 -.205E-04 -.209E-04 -.103E-04
-.270E+02 -.555E+02 -.580E+02 0.280E+02 0.618E+02 0.597E+02 -.997E+00 -.668E+01 -.184E+01 0.150E-04 0.386E-04 0.663E-05
-.756E+02 0.569E+02 -.467E+02 0.802E+02 -.602E+02 0.481E+02 -.528E+01 0.386E+01 -.163E+01 0.363E-04 -.914E-05 -.504E-05
-.721E+02 0.111E+02 0.650E+02 0.778E+02 -.933E+01 -.701E+02 -.536E+01 -.165E+01 0.482E+01 0.834E-04 0.449E-04 -.513E-04
-.362E+02 0.845E+02 -.325E+02 0.384E+02 -.904E+02 0.371E+02 -.204E+01 0.558E+01 -.439E+01 0.279E-04 -.523E-04 0.695E-04
-----------------------------------------------------------------------------------------------
0.280E+02 -.508E+02 -.371E+02 -.995E-13 -.199E-12 -.320E-12 -.280E+02 0.507E+02 0.371E+02 0.425E-03 0.569E-03 -.672E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.62108 10.52236 5.02372 -0.032980 -0.053881 -0.039582
8.18853 7.90611 4.31089 0.010445 0.017729 0.016392
4.28584 9.09552 3.55043 -0.038698 -0.017385 -0.011278
19.53032 12.87319 7.16293 -0.198563 0.119512 0.242181
16.87102 11.68611 7.77039 -1.540422 -0.537757 -0.689165
17.68942 15.53173 7.15400 0.107797 -0.098633 -0.030295
8.22455 9.77276 4.39326 -0.024492 0.000435 0.086128
5.22625 10.69326 3.81665 -0.032329 -0.171287 0.137508
10.93712 10.75808 5.52267 -1.084570 -0.522476 0.100143
13.34451 9.37256 5.16856 0.652035 1.409328 0.894905
11.37598 8.38152 7.43345 -0.160115 -0.278134 -0.362168
18.30772 11.60741 6.64774 -0.028673 -0.269730 -1.480585
19.17370 14.57815 6.46557 0.176442 -0.197798 -0.007982
18.93434 8.44516 6.39837 0.286191 0.232764 -0.247303
16.96411 6.43120 5.33048 -0.152752 0.266727 -0.168676
16.80975 7.35141 8.26165 0.095868 -0.222913 -0.016973
8.61131 10.38934 2.90859 -0.221570 0.135148 -0.130634
9.37401 10.24029 5.48028 -0.107082 0.105331 0.139810
5.95791 11.23222 2.41730 -0.256810 0.310421 -0.555169
4.16344 11.89370 4.24712 -0.487931 0.071659 0.169612
17.76941 11.75306 5.04167 0.635159 0.616982 0.284824
18.77120 10.03404 6.80175 0.342584 -0.144662 0.039616
18.98616 14.32346 4.81547 0.104800 -0.054612 0.313914
20.56911 15.46529 6.68078 -0.122892 -0.103296 -0.475107
11.89413 9.40716 6.09215 -0.528932 -0.162173 0.108477
10.51916 9.15875 8.72880 0.523399 -0.208128 -0.300249
13.35885 11.26584 4.77111 3.940442 -1.944632 1.823310
17.54598 7.43014 6.66160 0.009798 0.105621 0.030868
17.89179 7.72944 9.53769 0.765315 -0.102757 0.426700
17.98787 5.17107 4.74287 -0.346329 0.251537 0.063111
6.28250 9.94919 5.90285 -0.022313 -0.000218 0.015857
6.87719 11.53355 5.38478 -0.007997 0.007206 -0.006149
7.85964 10.84210 2.45957 0.187979 -0.130166 0.113541
8.02995 7.43939 5.29470 -0.008195 0.033616 -0.002110
9.14012 7.52475 3.90952 -0.011305 0.014822 -0.007490
7.38635 7.57345 3.63565 -0.010825 -0.054098 -0.021022
3.48899 9.22191 2.80061 0.006485 -0.022701 0.001512
3.81664 8.74910 4.48650 0.012403 0.017295 -0.032198
4.95086 8.29022 3.20205 -0.008276 0.026437 -0.006348
5.38883 11.67788 1.75268 0.320539 -0.249047 0.374995
3.30618 11.63103 4.63285 0.305611 0.093262 -0.140722
11.41907 11.14679 4.17708 -0.643491 0.046216 -0.107863
10.97693 11.93434 6.47044 0.067861 -0.183161 -0.077740
14.37367 8.71311 6.16608 -0.394776 0.648634 -0.828667
13.56318 8.67431 3.84978 -0.346548 0.150938 0.145604
10.42911 7.35911 6.84772 0.166524 0.151122 0.307927
12.60780 7.72775 8.00053 -0.191177 0.152820 -0.101982
9.59241 9.50912 8.54105 -0.448620 0.113491 -0.084761
11.00279 9.78968 9.36081 0.120389 0.030518 0.072564
14.56258 11.20633 4.71712 -3.461051 1.358947 0.626569
12.94391 11.72590 5.73827 2.264996 -0.895523 -2.331878
19.18010 12.84651 8.22531 0.897506 0.298207 -0.155941
20.59560 12.59479 7.02992 -0.311616 0.248084 0.194889
18.18702 12.48892 4.50438 -0.461274 -0.665008 0.820716
16.91920 11.80699 8.89944 0.077305 -0.287379 -1.321946
16.71741 10.55824 7.42658 -1.159850 1.875025 1.203542
16.11775 12.42938 7.28665 0.706175 -1.408891 0.927070
17.66292 16.54293 6.70962 0.056890 -0.088447 0.010223
17.74476 15.65685 8.24795 0.036057 -0.026840 -0.030656
16.71588 15.06349 6.92761 0.184594 -0.067897 -0.018977
19.20877 15.05893 4.23065 0.035373 0.206881 -0.168046
20.55387 16.10689 7.39366 0.064493 0.437389 0.363934
19.24839 8.36085 4.92451 -0.022711 -0.092140 0.217108
20.11039 8.03996 7.22012 -0.016147 -0.212291 -0.055086
15.70468 5.79730 5.82935 0.072793 0.035556 -0.011541
16.71175 7.30945 4.13385 0.033854 -0.157634 0.196273
15.71394 8.33880 8.43145 -0.111055 0.075215 -0.106815
16.29138 5.95678 8.43572 0.042688 0.088408 -0.025890
18.04800 8.70902 9.79877 -0.024245 -0.404674 -0.066099
18.71188 7.14109 9.77677 -0.654287 0.517670 -0.231352
18.72779 5.40068 4.09741 0.282893 0.117400 -0.286824
18.27556 4.41885 5.34881 0.087216 -0.351986 0.273449
-----------------------------------------------------------------------------------
total drift: -0.002727 -0.032468 0.043348
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.0787299155 eV
energy without entropy= -380.1311232559 energy(sigma->0) = -380.09619436
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.498 0.013 2.183
2 0.672 1.504 0.017 2.194
3 0.672 1.503 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.662 1.452 0.014 2.128
6 0.670 1.494 0.017 2.181
7 0.668 0.964 0.336 1.969
8 0.673 0.968 0.325 1.967
9 0.683 0.966 0.273 1.922
10 0.683 0.916 0.195 1.794
11 0.676 0.963 0.224 1.863
12 0.670 0.965 0.341 1.976
13 0.670 0.945 0.310 1.925
14 0.671 0.956 0.272 1.899
15 0.677 0.973 0.233 1.882
16 0.680 0.981 0.238 1.899
17 1.244 2.946 0.010 4.200
18 1.238 2.973 0.005 4.216
19 1.242 2.948 0.010 4.200
20 1.245 2.943 0.010 4.199
21 1.244 2.920 0.009 4.173
22 1.233 2.982 0.004 4.219
23 1.243 2.950 0.010 4.203
24 1.246 2.948 0.011 4.205
25 0.973 2.202 0.006 3.182
26 0.966 2.231 0.014 3.211
27 1.017 1.976 0.011 3.004
28 0.974 2.189 0.006 3.169
29 0.959 2.230 0.013 3.202
30 0.966 2.242 0.014 3.222
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
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 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.151 0.005 0.000 0.156
41 0.153 0.006 0.000 0.159
42 0.150 0.001 0.000 0.151
43 0.150 0.001 0.000 0.151
44 0.142 0.001 0.000 0.142
45 0.148 0.001 0.000 0.148
46 0.150 0.001 0.000 0.151
47 0.149 0.001 0.000 0.150
48 0.163 0.004 0.000 0.168
49 0.162 0.004 0.000 0.166
50 0.126 0.002 0.000 0.128
51 0.136 0.002 0.000 0.138
52 0.156 0.002 0.000 0.159
53 0.156 0.002 0.000 0.159
54 0.143 0.005 0.000 0.148
55 0.153 0.002 0.000 0.155
56 0.145 0.002 0.000 0.147
57 0.149 0.002 0.000 0.151
58 0.160 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.156 0.006 0.000 0.162
62 0.158 0.006 0.000 0.165
63 0.150 0.001 0.000 0.151
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.150
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.156 0.004 0.000 0.160
71 0.163 0.004 0.000 0.168
72 0.164 0.004 0.000 0.168
--------------------------------------------------
tot 33.02 55.32 2.98 91.32
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 671.758
User time (sec): 595.784
System time (sec): 75.974
Elapsed time (sec): 672.090
Maximum memory used (kb): 1294996.
Average memory used (kb): N/A
Minor page faults: 362435
Major page faults: 0
Voluntary context switches: 13234