iterations/neb0_image04_iter46_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 07:48:24
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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.271- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.640 0.493- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.557 0.581 0.506- 55 1.10 56 1.10 57 1.11 12 1.85
6 0.599 0.776 0.492- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.356 0.541 0.354- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.443 0.474 0.348- 45 1.49 44 1.51 25 1.74 27 1.75
11 0.370 0.422 0.479- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.612 0.576 0.450- 22 1.64 21 1.67 5 1.85 4 1.86
13 0.648 0.726 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.575 0.321 0.371- 65 1.48 66 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 67 1.49 68 1.50 29 1.71 28 1.77
17 0.277 0.520 0.177- 33 0.99 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.66
19 0.189 0.562 0.144- 40 0.98 8 1.67
20 0.129 0.596 0.267- 41 0.98 8 1.66
21 0.605 0.584 0.340- 54 0.98 12 1.67
22 0.632 0.500 0.470- 12 1.64 14 1.65
23 0.644 0.714 0.337- 61 0.97 13 1.68
24 0.695 0.769 0.464- 62 0.95 13 1.67
25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.564- 48 1.01 49 1.02 11 1.73
27 0.460 0.558 0.346- 51 1.02 50 1.03 10 1.75
28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.77
29 0.605 0.385 0.653- 70 1.02 69 1.03 16 1.71
30 0.610 0.258 0.333- 71 1.01 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.99
34 0.257 0.373 0.337- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.586 0.101- 19 0.98
41 0.100 0.583 0.292- 20 0.98
42 0.373 0.560 0.264- 9 1.49
43 0.355 0.599 0.416- 9 1.49
44 0.469 0.426 0.404- 10 1.51
45 0.446 0.452 0.253- 10 1.49
46 0.339 0.373 0.438- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.310 0.477 0.552- 26 1.01
49 0.357 0.491 0.608- 26 1.02
50 0.489 0.566 0.311- 27 1.03
51 0.462 0.579 0.408- 27 1.02
52 0.646 0.640 0.566- 4 1.10
53 0.686 0.622 0.481- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.557 0.575 0.578- 5 1.10
56 0.540 0.539 0.475- 5 1.10
57 0.540 0.628 0.488- 5 1.11
58 0.599 0.826 0.463- 6 1.10
59 0.602 0.781 0.565- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.299- 23 0.97
62 0.695 0.802 0.509- 24 0.95
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.533 0.289 0.404- 15 1.48
66 0.567 0.364 0.291- 15 1.49
67 0.533 0.414 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.50
69 0.612 0.434 0.668- 29 1.03
70 0.632 0.356 0.667- 29 1.02
71 0.634 0.269 0.289- 30 1.01
72 0.619 0.219 0.374- 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)
0.211175640 0.527695240 0.318667940
0.262749410 0.396684840 0.271302660
0.132772830 0.456442520 0.220758760
0.651891140 0.639615830 0.493146410
0.557388520 0.580852490 0.505578120
0.599322090 0.775676910 0.492363360
0.264705340 0.489869530 0.276829630
0.164429010 0.536164480 0.238169810
0.355907790 0.540583410 0.353913960
0.443164140 0.474328870 0.348016000
0.370433820 0.422274140 0.478527380
0.612388020 0.575607600 0.449757280
0.647506880 0.725737430 0.447723110
0.640550490 0.421759120 0.442842290
0.575067370 0.320989440 0.371420790
0.570249410 0.365993830 0.567043540
0.276886350 0.520477000 0.177326450
0.304350060 0.511887010 0.347886120
0.188550270 0.562231510 0.144160970
0.129226630 0.596435780 0.266989700
0.604688500 0.584068570 0.340033680
0.631761130 0.500299670 0.470299050
0.644077880 0.713657270 0.337028810
0.694526720 0.768501630 0.463693490
0.390195870 0.476502560 0.394582780
0.340947210 0.460050780 0.563956440
0.460165290 0.557986750 0.346376060
0.594723530 0.370212990 0.459997250
0.605145260 0.384712460 0.653253700
0.609917410 0.258099810 0.332990240
0.199446670 0.499385720 0.377222050
0.219260260 0.578523810 0.342402670
0.251837530 0.543667230 0.147992620
0.257355360 0.373337080 0.336858290
0.294449000 0.377614050 0.244415840
0.236003130 0.380431030 0.226031530
0.106274300 0.463185310 0.170694300
0.117010550 0.439286550 0.283073360
0.154780820 0.416024860 0.197280930
0.169727890 0.585692470 0.100808420
0.100462890 0.583283040 0.292383860
0.372597570 0.560393270 0.264490330
0.355047500 0.598938920 0.415513320
0.469392160 0.425504590 0.404143990
0.445816060 0.452114120 0.253256930
0.339134510 0.372905680 0.437783600
0.410340050 0.388362250 0.516706830
0.309663740 0.476514050 0.552067780
0.356966340 0.491309130 0.607519790
0.488778930 0.566066510 0.310600480
0.462243910 0.579156390 0.408215150
0.646250180 0.640123100 0.565902640
0.686231910 0.622170260 0.481075850
0.618722940 0.623760150 0.314558110
0.557263940 0.574933890 0.578178320
0.539554030 0.538670950 0.474735490
0.540375830 0.628254150 0.488314460
0.598551780 0.826206220 0.463275950
0.601525280 0.781368350 0.565415990
0.566962230 0.751894220 0.477912420
0.650828870 0.751423300 0.299096210
0.694824790 0.801929920 0.508883360
0.651744910 0.417030630 0.345726610
0.679684630 0.401188690 0.497654550
0.533447540 0.289038100 0.403914040
0.566895150 0.363659880 0.291436390
0.532515130 0.414456190 0.574250980
0.553427240 0.295991410 0.578008600
0.611736340 0.434073650 0.667820250
0.632483080 0.356240780 0.667071890
0.634218190 0.268559750 0.288819250
0.618980560 0.219233730 0.373658920
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)
0.21117564 0.52769524 0.31866794
0.26274941 0.39668484 0.27130266
0.13277283 0.45644252 0.22075876
0.65189114 0.63961583 0.49314641
0.55738852 0.58085249 0.50557812
0.59932209 0.77567691 0.49236336
0.26470534 0.48986953 0.27682963
0.16442901 0.53616448 0.23816981
0.35590779 0.54058341 0.35391396
0.44316414 0.47432887 0.34801600
0.37043382 0.42227414 0.47852738
0.61238802 0.57560760 0.44975728
0.64750688 0.72573743 0.44772311
0.64055049 0.42175912 0.44284229
0.57506737 0.32098944 0.37142079
0.57024941 0.36599383 0.56704354
0.27688635 0.52047700 0.17732645
0.30435006 0.51188701 0.34788612
0.18855027 0.56223151 0.14416097
0.12922663 0.59643578 0.26698970
0.60468850 0.58406857 0.34003368
0.63176113 0.50029967 0.47029905
0.64407788 0.71365727 0.33702881
0.69452672 0.76850163 0.46369349
0.39019587 0.47650256 0.39458278
0.34094721 0.46005078 0.56395644
0.46016529 0.55798675 0.34637606
0.59472353 0.37021299 0.45999725
0.60514526 0.38471246 0.65325370
0.60991741 0.25809981 0.33299024
0.19944667 0.49938572 0.37722205
0.21926026 0.57852381 0.34240267
0.25183753 0.54366723 0.14799262
0.25735536 0.37333708 0.33685829
0.29444900 0.37761405 0.24441584
0.23600313 0.38043103 0.22603153
0.10627430 0.46318531 0.17069430
0.11701055 0.43928655 0.28307336
0.15478082 0.41602486 0.19728093
0.16972789 0.58569247 0.10080842
0.10046289 0.58328304 0.29238386
0.37259757 0.56039327 0.26449033
0.35504750 0.59893892 0.41551332
0.46939216 0.42550459 0.40414399
0.44581606 0.45211412 0.25325693
0.33913451 0.37290568 0.43778360
0.41034005 0.38836225 0.51670683
0.30966374 0.47651405 0.55206778
0.35696634 0.49130913 0.60751979
0.48877893 0.56606651 0.31060048
0.46224391 0.57915639 0.40821515
0.64625018 0.64012310 0.56590264
0.68623191 0.62217026 0.48107585
0.61872294 0.62376015 0.31455811
0.55726394 0.57493389 0.57817832
0.53955403 0.53867095 0.47473549
0.54037583 0.62825415 0.48831446
0.59855178 0.82620622 0.46327595
0.60152528 0.78136835 0.56541599
0.56696223 0.75189422 0.47791242
0.65082887 0.75142330 0.29909621
0.69482479 0.80192992 0.50888336
0.65174491 0.41703063 0.34572661
0.67968463 0.40118869 0.49765455
0.53344754 0.28903810 0.40391404
0.56689515 0.36365988 0.29143639
0.53251513 0.41445619 0.57425098
0.55342724 0.29599141 0.57800860
0.61173634 0.43407365 0.66782025
0.63248308 0.35624078 0.66707189
0.63421819 0.26855975 0.28881925
0.61898056 0.21923373 0.37365892
position of ions in cartesian coordinates (Angst):
6.33526920 10.55390480 4.78001910
7.88248230 7.93369680 4.06953990
3.98318490 9.12885040 3.31138140
19.55673420 12.79231660 7.39719615
16.72165560 11.61704980 7.58367180
17.97966270 15.51353820 7.38545040
7.94116020 9.79739060 4.15244445
4.93287030 10.72328960 3.57254715
10.67723370 10.81166820 5.30870940
13.29492420 9.48657740 5.22024000
11.11301460 8.44548280 7.17791070
18.37164060 11.51215200 6.74635920
19.42520640 14.51474860 6.71584665
19.21651470 8.43518240 6.64263435
17.25202110 6.41978880 5.57131185
17.10748230 7.31987660 8.50565310
8.30659050 10.40954000 2.65989675
9.13050180 10.23774020 5.21829180
5.65650810 11.24463020 2.16241455
3.87679890 11.92871560 4.00484550
18.14065500 11.68137140 5.10050520
18.95283390 10.00599340 7.05448575
19.32233640 14.27314540 5.05543215
20.83580160 15.37003260 6.95540235
11.70587610 9.53005120 5.91874170
10.22841630 9.20101560 8.45934660
13.80495870 11.15973500 5.19564090
17.84170590 7.40425980 6.89995875
18.15435780 7.69424920 9.79880550
18.29752230 5.16199620 4.99485360
5.98340010 9.98771440 5.65833075
6.57780780 11.57047620 5.13604005
7.55512590 10.87334460 2.21988930
7.72066080 7.46674160 5.05287435
8.83347000 7.55228100 3.66623760
7.08009390 7.60862060 3.39047295
3.18822900 9.26370620 2.56041450
3.51031650 8.78573100 4.24610040
4.64342460 8.32049720 2.95921395
5.09183670 11.71384940 1.51212630
3.01388670 11.66566080 4.38575790
11.17792710 11.20786540 3.96735495
10.65142500 11.97877840 6.23269980
14.08176480 8.51009180 6.06215985
13.37448180 9.04228240 3.79885395
10.17403530 7.45811360 6.56675400
12.31020150 7.76724500 7.75060245
9.28991220 9.53028100 8.28101670
10.70899020 9.82618260 9.11279685
14.66336790 11.32133020 4.65900720
13.86731730 11.58312780 6.12322725
19.38750540 12.80246200 8.48853960
20.58695730 12.44340520 7.21613775
18.56168820 12.47520300 4.71837165
16.71791820 11.49867780 8.67267480
16.18662090 10.77341900 7.12103235
16.21127490 12.56508300 7.32471690
17.95655340 16.52412440 6.94913925
18.04575840 15.62736700 8.48123985
17.00886690 15.03788440 7.16868630
19.52486610 15.02846600 4.48644315
20.84474370 16.03859840 7.63325040
19.55234730 8.34061260 5.18589915
20.39053890 8.02377380 7.46481825
16.00342620 5.78076200 6.05871060
17.00685450 7.27319760 4.37154585
15.97545390 8.28912380 8.61376470
16.60281720 5.91982820 8.67012900
18.35209020 8.68147300 10.01730375
18.97449240 7.12481560 10.00607835
19.02654570 5.37119500 4.33228875
18.56941680 4.38467460 5.60488380
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2382
Maximum index for augmentation-charges 1419 (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) : 0.1446897E+04 (-0.4420094E+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 = 14370.41467562
-Hartree energ DENC = -19890.10252901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79941258
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00835418
eigenvalues EBANDS = -1103.07308051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.89678504 eV
energy without entropy = 1446.88843086 energy(sigma->0) = 1446.89400031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216155E+04 (-0.1139048E+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 = 14370.41467562
-Hartree energ DENC = -19890.10252901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79941258
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05783960
eigenvalues EBANDS = -2319.27776758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.74158340 eV
energy without entropy = 230.68374380 energy(sigma->0) = 230.72230353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5947593E+03 (-0.5916074E+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 = 14370.41467562
-Hartree energ DENC = -19890.10252901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79941258
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03350211
eigenvalues EBANDS = -2914.01272287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.01770939 eV
energy without entropy = -364.05121150 energy(sigma->0) = -364.02887676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6914610E+02 (-0.6889690E+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 = 14370.41467562
-Hartree energ DENC = -19890.10252901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79941258
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03767494
eigenvalues EBANDS = -2983.16299393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.16380762 eV
energy without entropy = -433.20148255 energy(sigma->0) = -433.17636593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1555230E+01 (-0.1552670E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2748435 magnetization
Broyden mixing:
rms(total) = 0.42566E+01 rms(broyden)= 0.42542E+01
rms(prec ) = 0.44167E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -19890.10252901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79941258
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03825990
eigenvalues EBANDS = -2984.71880857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71903729 eV
energy without entropy = -434.75729719 energy(sigma->0) = -434.73179059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4581200E+02 (-0.1484962E+02)
number of electron 184.0000047 magnetization
augmentation part 6.3730764 magnetization
Broyden mixing:
rms(total) = 0.20749E+01 rms(broyden)= 0.20741E+01
rms(prec ) = 0.21131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20318.23677371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06803017
PAW double counting = 10116.70927683 -9971.20674026
entropy T*S EENTRO = 0.03233854
eigenvalues EBANDS = -2530.92954647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90703368 eV
energy without entropy = -388.93937223 energy(sigma->0) = -388.91781320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3457566E+01 (-0.1291720E+01)
number of electron 184.0000046 magnetization
augmentation part 6.0878808 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.10634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
1.2910 1.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20459.95463494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.21400840
PAW double counting = 14981.68304184 -14836.88363796
entropy T*S EENTRO = 0.01825222
eigenvalues EBANDS = -2393.18287883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44946805 eV
energy without entropy = -385.46772028 energy(sigma->0) = -385.45555213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1474914E+01 (-0.1881556E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1803372 magnetization
Broyden mixing:
rms(total) = 0.42416E+00 rms(broyden)= 0.42411E+00
rms(prec ) = 0.44367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.2694 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20534.10562078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24239408
PAW double counting = 17218.83203435 -17074.24790802
entropy T*S EENTRO = 0.03517567
eigenvalues EBANDS = -2321.38701009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.97455357 eV
energy without entropy = -384.00972925 energy(sigma->0) = -383.98627880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5395032E+00 (-0.1266983E+00)
number of electron 184.0000046 magnetization
augmentation part 6.1555580 magnetization
Broyden mixing:
rms(total) = 0.10351E+00 rms(broyden)= 0.10338E+00
rms(prec ) = 0.12358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
2.3235 1.0563 1.0563 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20616.98760860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35263424
PAW double counting = 18868.01994287 -18723.72973429
entropy T*S EENTRO = 0.02119173
eigenvalues EBANDS = -2241.76785754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43505037 eV
energy without entropy = -383.45624210 energy(sigma->0) = -383.44211428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6669550E-01 (-0.1101711E-01)
number of electron 184.0000046 magnetization
augmentation part 6.1436714 magnetization
Broyden mixing:
rms(total) = 0.90030E-01 rms(broyden)= 0.89982E-01
rms(prec ) = 0.10721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
2.2932 1.2033 0.9503 0.9744 0.9744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20636.57496728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91839994
PAW double counting = 18963.41719650 -18819.10542442
entropy T*S EENTRO = 0.03898511
eigenvalues EBANDS = -2222.71892593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36835487 eV
energy without entropy = -383.40733998 energy(sigma->0) = -383.38134991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2544958E-01 (-0.1963172E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1424574 magnetization
Broyden mixing:
rms(total) = 0.89057E-01 rms(broyden)= 0.88860E-01
rms(prec ) = 0.10443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
2.1353 1.8238 1.0732 1.0732 0.6703 0.6703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20649.60403392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12087476
PAW double counting = 18958.45755211 -18814.08811033
entropy T*S EENTRO = 0.03946374
eigenvalues EBANDS = -2209.92503286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34290529 eV
energy without entropy = -383.38236903 energy(sigma->0) = -383.35605987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2977251E-01 (-0.1017556E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1433213 magnetization
Broyden mixing:
rms(total) = 0.56756E-01 rms(broyden)= 0.56621E-01
rms(prec ) = 0.69491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.0575 2.0575 1.1001 1.1001 0.7086 0.5148 0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20664.68533403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37406236
PAW double counting = 18947.94114071 -18803.52475466
entropy T*S EENTRO = 0.04129874
eigenvalues EBANDS = -2195.11592712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31313278 eV
energy without entropy = -383.35443152 energy(sigma->0) = -383.32689903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4748498E-02 (-0.4610439E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1393284 magnetization
Broyden mixing:
rms(total) = 0.55512E-01 rms(broyden)= 0.55402E-01
rms(prec ) = 0.67742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
2.4833 2.4833 1.1290 1.1290 0.9484 0.6942 0.6942 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20671.36907244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48407708
PAW double counting = 18945.61105551 -18801.17999633
entropy T*S EENTRO = 0.04021173
eigenvalues EBANDS = -2188.55104105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30838428 eV
energy without entropy = -383.34859601 energy(sigma->0) = -383.32178819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1121747E-01 (-0.2246929E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1371137 magnetization
Broyden mixing:
rms(total) = 0.29866E-01 rms(broyden)= 0.29819E-01
rms(prec ) = 0.38578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
2.6795 2.6795 1.1227 1.1227 0.7415 0.7415 0.9403 0.7602 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20690.21973378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78261336
PAW double counting = 18933.17888650 -18788.71022933
entropy T*S EENTRO = 0.03998151
eigenvalues EBANDS = -2170.02506629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29716681 eV
energy without entropy = -383.33714832 energy(sigma->0) = -383.31049398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2791892E-02 (-0.9912196E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1349027 magnetization
Broyden mixing:
rms(total) = 0.30573E-01 rms(broyden)= 0.30560E-01
rms(prec ) = 0.37379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
3.0454 2.6039 1.1555 1.1555 0.9617 0.9617 0.8765 0.6721 0.6721 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20699.99850648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90585011
PAW double counting = 18918.58914420 -18774.10913369
entropy T*S EENTRO = 0.04004434
eigenvalues EBANDS = -2160.38373840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29995870 eV
energy without entropy = -383.34000304 energy(sigma->0) = -383.31330682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6421563E-02 (-0.1350174E-02)
number of electron 184.0000046 magnetization
augmentation part 6.1356421 magnetization
Broyden mixing:
rms(total) = 0.17576E-01 rms(broyden)= 0.17439E-01
rms(prec ) = 0.22801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
3.6275 2.4407 1.6101 1.1831 1.1831 0.9118 0.8931 0.8931 0.6433 0.6433
0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20708.00359782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97612303
PAW double counting = 18901.07935281 -18756.59018915
entropy T*S EENTRO = 0.04071612
eigenvalues EBANDS = -2152.46516647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30638026 eV
energy without entropy = -383.34709639 energy(sigma->0) = -383.31995231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1084497E-01 (-0.4094338E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1351623 magnetization
Broyden mixing:
rms(total) = 0.95505E-02 rms(broyden)= 0.95199E-02
rms(prec ) = 0.12732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
4.1271 2.4818 2.1807 1.1574 1.1574 0.9417 0.9417 0.6589 0.6589 0.9240
0.7819 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20717.34967531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05606071
PAW double counting = 18892.04367776 -18747.55032413
entropy T*S EENTRO = 0.03998127
eigenvalues EBANDS = -2143.21332675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31722524 eV
energy without entropy = -383.35720651 energy(sigma->0) = -383.33055233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1027001E-01 (-0.2311094E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1346709 magnetization
Broyden mixing:
rms(total) = 0.49492E-02 rms(broyden)= 0.49405E-02
rms(prec ) = 0.71112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
5.3298 2.5521 2.2213 1.2944 1.2283 1.2283 0.8862 0.8862 0.9447 0.6532
0.6532 0.6902 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20723.05712300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07954594
PAW double counting = 18884.57345069 -18740.07896990
entropy T*S EENTRO = 0.03985967
eigenvalues EBANDS = -2137.54063986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32749525 eV
energy without entropy = -383.36735492 energy(sigma->0) = -383.34078180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7135577E-02 (-0.8583645E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1350862 magnetization
Broyden mixing:
rms(total) = 0.41779E-02 rms(broyden)= 0.41722E-02
rms(prec ) = 0.53102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
5.8605 2.7719 2.5010 1.3156 1.3156 1.0726 1.0726 1.0397 0.8701 0.8701
0.6502 0.6502 0.7208 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20726.44301479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08574007
PAW double counting = 18881.55029541 -18737.05225675
entropy T*S EENTRO = 0.03997985
eigenvalues EBANDS = -2134.17175582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33463082 eV
energy without entropy = -383.37461067 energy(sigma->0) = -383.34795744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6693428E-02 (-0.4211641E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1345901 magnetization
Broyden mixing:
rms(total) = 0.51863E-02 rms(broyden)= 0.51780E-02
rms(prec ) = 0.59996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
6.5751 2.9342 2.3944 1.4489 1.4489 1.4382 0.9554 0.9554 1.0077 1.0077
0.6525 0.6525 0.7722 0.7722 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20727.91443649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08696710
PAW double counting = 18888.64546042 -18744.14968324
entropy T*S EENTRO = 0.04010917
eigenvalues EBANDS = -2132.70612241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34132425 eV
energy without entropy = -383.38143342 energy(sigma->0) = -383.35469397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4591934E-02 (-0.2559117E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1348114 magnetization
Broyden mixing:
rms(total) = 0.19216E-02 rms(broyden)= 0.19122E-02
rms(prec ) = 0.24412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
7.2945 3.7295 2.3686 2.3686 1.2331 1.1398 1.1398 0.9474 0.9474 0.9978
0.9978 0.6520 0.6520 0.8490 0.7403 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20728.55065675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07614741
PAW double counting = 18891.31809891 -18746.82061070
entropy T*S EENTRO = 0.03995826
eigenvalues EBANDS = -2132.06523453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34591618 eV
energy without entropy = -383.38587444 energy(sigma->0) = -383.35923560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3986579E-02 (-0.2813019E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1346035 magnetization
Broyden mixing:
rms(total) = 0.19884E-02 rms(broyden)= 0.19815E-02
rms(prec ) = 0.22565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6292
7.4277 3.8287 2.3572 2.3572 1.3191 1.0156 1.0156 1.1554 1.1554 0.9364
0.9364 1.0190 0.6530 0.6530 0.8111 0.7460 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20728.99772290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06999536
PAW double counting = 18895.97200942 -18751.47487789
entropy T*S EENTRO = 0.03986715
eigenvalues EBANDS = -2131.61555512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34990276 eV
energy without entropy = -383.38976991 energy(sigma->0) = -383.36319181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8247901E-03 (-0.3175175E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1345230 magnetization
Broyden mixing:
rms(total) = 0.12789E-02 rms(broyden)= 0.12787E-02
rms(prec ) = 0.14771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
7.8346 4.3339 2.5522 2.5522 1.5618 1.5618 1.0498 1.0498 0.9276 0.9276
1.0167 1.0167 0.6526 0.6526 0.9473 0.8347 0.7634 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20729.07455991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06950830
PAW double counting = 18894.80371234 -18750.30659164
entropy T*S EENTRO = 0.03987165
eigenvalues EBANDS = -2131.53904950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35072755 eV
energy without entropy = -383.39059920 energy(sigma->0) = -383.36401810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1151235E-02 (-0.6912722E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1345595 magnetization
Broyden mixing:
rms(total) = 0.77571E-03 rms(broyden)= 0.76961E-03
rms(prec ) = 0.89799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
7.9945 4.8332 2.5954 2.5954 1.8664 1.3242 1.3242 1.0048 1.0048 1.0624
1.0624 0.8968 0.8968 0.3093 0.6527 0.6527 0.8292 0.8292 0.7463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20729.13596282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06673603
PAW double counting = 18893.28195822 -18748.78477038
entropy T*S EENTRO = 0.03990808
eigenvalues EBANDS = -2131.47612912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35187879 eV
energy without entropy = -383.39178687 energy(sigma->0) = -383.36518148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2757373E-03 (-0.7382441E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1345166 magnetization
Broyden mixing:
rms(total) = 0.79709E-03 rms(broyden)= 0.79659E-03
rms(prec ) = 0.89187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7362
8.3164 4.8978 2.7006 2.7006 1.8094 1.8094 1.1121 1.1121 1.1574 1.1574
0.3093 1.0522 0.9488 0.9488 0.9307 0.9307 0.6526 0.6526 0.7630 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20729.18522993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06729485
PAW double counting = 18893.30433196 -18748.80733551
entropy T*S EENTRO = 0.03990123
eigenvalues EBANDS = -2131.42749834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35215452 eV
energy without entropy = -383.39205575 energy(sigma->0) = -383.36545493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2055453E-03 (-0.1102999E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1345522 magnetization
Broyden mixing:
rms(total) = 0.46728E-03 rms(broyden)= 0.46469E-03
rms(prec ) = 0.52302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
8.5248 5.3149 2.9526 2.4537 1.8854 1.8854 1.2191 1.2191 1.0497 1.0497
0.3093 1.1390 1.1390 0.6526 0.6526 0.9014 0.9014 1.0087 0.8087 0.8087
0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20729.20641073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06680072
PAW double counting = 18892.90415063 -18748.40694565
entropy T*S EENTRO = 0.03987027
eigenvalues EBANDS = -2131.40620652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35236007 eV
energy without entropy = -383.39223034 energy(sigma->0) = -383.36565016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8294911E-04 (-0.4072229E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1345745 magnetization
Broyden mixing:
rms(total) = 0.31756E-03 rms(broyden)= 0.31716E-03
rms(prec ) = 0.35523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7473
8.6556 5.4719 3.1865 2.5488 2.1222 1.6915 1.2070 1.2070 0.3093 1.0768
1.0768 1.1650 1.1650 0.6526 0.6526 0.9269 0.9269 0.9699 0.9699 0.8962
0.7814 0.7814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20729.21662919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06682717
PAW double counting = 18893.07013503 -18748.57292179
entropy T*S EENTRO = 0.03987119
eigenvalues EBANDS = -2131.39610665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35244302 eV
energy without entropy = -383.39231421 energy(sigma->0) = -383.36573342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5503741E-04 (-0.2200493E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1345844 magnetization
Broyden mixing:
rms(total) = 0.17623E-03 rms(broyden)= 0.17552E-03
rms(prec ) = 0.20265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7810
8.6129 5.8694 3.3744 2.4924 2.0895 2.0895 1.5224 1.5224 1.0590 1.0590
1.2233 1.2233 0.3093 1.0432 1.0432 0.9140 0.9140 0.6526 0.6526 0.8669
0.8669 0.7810 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20729.22561120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06684164
PAW double counting = 18892.87735537 -18748.38015960
entropy T*S EENTRO = 0.03987866
eigenvalues EBANDS = -2131.38718414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35249806 eV
energy without entropy = -383.39237672 energy(sigma->0) = -383.36579094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4895446E-04 (-0.2911723E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1345458 magnetization
Broyden mixing:
rms(total) = 0.22813E-03 rms(broyden)= 0.22792E-03
rms(prec ) = 0.24715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7740
8.6162 6.2575 3.6812 2.4971 2.4971 1.8380 1.3627 1.3627 1.4310 0.3093
1.0681 1.0681 1.2014 0.6526 0.6526 1.0046 1.0046 0.8959 0.8959 0.9451
0.9451 0.7517 0.8186 0.8186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20729.23415946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06707402
PAW double counting = 18893.06458526 -18748.56746339
entropy T*S EENTRO = 0.03987868
eigenvalues EBANDS = -2131.37884333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35254701 eV
energy without entropy = -383.39242569 energy(sigma->0) = -383.36583990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1405867E-04 (-0.7771652E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1345393 magnetization
Broyden mixing:
rms(total) = 0.10915E-03 rms(broyden)= 0.10875E-03
rms(prec ) = 0.12005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
8.6589 6.3131 3.7691 2.5081 2.5081 1.4007 1.4007 1.7769 1.5331 1.2539
1.2539 0.3093 1.0496 1.0496 0.6526 0.6526 0.9135 0.9135 1.0488 1.0488
0.8803 0.8803 0.8693 0.8693 0.7608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20729.23843375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06704162
PAW double counting = 18893.07685543 -18748.57971332
entropy T*S EENTRO = 0.03987124
eigenvalues EBANDS = -2131.37456351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35256107 eV
energy without entropy = -383.39243231 energy(sigma->0) = -383.36585148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9862570E-05 (-0.8542686E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1345393 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14370.41467562
-Hartree energ DENC = -20729.24051655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06699083
PAW double counting = 18893.09164640 -18748.59447669
entropy T*S EENTRO = 0.03986895
eigenvalues EBANDS = -2131.37246509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35257093 eV
energy without entropy = -383.39243988 energy(sigma->0) = -383.36586058
--------------------------------------------------------------------------------------------------------
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 -57.5091 2 -57.3806 3 -57.9258 4 -57.6854 5 -57.5515
6 -58.0627 7 -93.0036 8 -93.4452 9 -92.9666 10 -92.7191
11 -92.7745 12 -93.1646 13 -93.6238 14 -93.1914 15 -92.8439
16 -92.9117 17 -79.3195 18 -79.6129 19 -80.4234 20 -80.2264
21 -79.5123 22 -79.8631 23 -80.4809 24 -80.3022 25 -71.9073
26 -72.2257 27 -72.1002 28 -72.0022 29 -72.4922 30 -72.2752
31 -41.6563 32 -41.5549 33 -43.3071 34 -41.1721 35 -41.1311
36 -41.2416 37 -41.7214 38 -41.7574 39 -41.6810 40 -44.6279
41 -44.5595 42 -39.6417 43 -39.7454 44 -39.5832 45 -39.7575
46 -39.6756 47 -39.8072 48 -42.9843 49 -42.8653 50 -42.6902
51 -42.7904 52 -41.8476 53 -41.7482 54 -43.5996 55 -41.4587
56 -41.3624 57 -41.3938 58 -41.8361 59 -41.8534 60 -41.7827
61 -44.8408 62 -44.9623 63 -39.9156 64 -39.9038 65 -39.8973
66 -39.8176 67 -39.8086 68 -39.8622 69 -43.0594 70 -43.1660
71 -43.0989 72 -42.9364
E-fermi : -5.1724 XC(G=0): -1.0339 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0827 2.00000
2 -24.9656 2.00000
3 -24.5744 2.00000
4 -24.3987 2.00000
5 -24.1722 2.00000
6 -23.9606 2.00000
7 -23.6680 2.00000
8 -23.4404 2.00000
9 -20.6590 2.00000
10 -20.4642 2.00000
11 -20.3980 2.00000
12 -20.2660 2.00000
13 -19.6034 2.00000
14 -19.4338 2.00000
15 -17.3406 2.00000
16 -17.1751 2.00000
17 -16.8575 2.00000
18 -16.6521 2.00000
19 -16.4310 2.00000
20 -16.2321 2.00000
21 -13.7532 2.00000
22 -13.5348 2.00000
23 -13.4203 2.00000
24 -13.1476 2.00000
25 -12.8419 2.00000
26 -12.7274 2.00000
27 -12.5729 2.00000
28 -12.4698 2.00000
29 -12.2974 2.00000
30 -12.0219 2.00000
31 -11.7605 2.00000
32 -11.5211 2.00000
33 -11.5120 2.00000
34 -11.4104 2.00000
35 -11.3199 2.00000
36 -11.1707 2.00000
37 -10.6180 2.00000
38 -10.4737 2.00000
39 -10.3135 2.00000
40 -10.1351 2.00000
41 -10.0304 2.00000
42 -9.8939 2.00000
43 -9.8639 2.00000
44 -9.7446 2.00000
45 -9.6970 2.00000
46 -9.6449 2.00000
47 -9.5284 2.00000
48 -9.5118 2.00000
49 -9.4148 2.00000
50 -9.3570 2.00000
51 -9.2693 2.00000
52 -9.2102 2.00000
53 -9.1010 2.00000
54 -9.0576 2.00000
55 -9.0246 2.00000
56 -8.8736 2.00000
57 -8.8352 2.00000
58 -8.6857 2.00000
59 -8.6385 2.00000
60 -8.5797 2.00000
61 -8.4955 2.00000
62 -8.3881 2.00000
63 -8.2506 2.00000
64 -8.1456 2.00000
65 -8.1375 2.00000
66 -8.0240 2.00000
67 -7.9238 2.00000
68 -7.8562 2.00000
69 -7.8450 2.00000
70 -7.7801 2.00000
71 -7.5564 2.00000
72 -7.4587 2.00000
73 -7.4443 2.00000
74 -7.3277 2.00000
75 -7.2300 2.00000
76 -7.1145 2.00000
77 -7.0815 2.00000
78 -6.9665 2.00000
79 -6.8937 2.00000
80 -6.8000 2.00000
81 -6.7687 2.00000
82 -6.6778 2.00000
83 -6.6679 2.00000
84 -6.4976 2.00000
85 -6.1590 2.00000
86 -6.0738 2.00000
87 -5.8779 2.00001
88 -5.7965 2.00009
89 -5.6228 2.00653
90 -5.4051 2.06965
91 -5.3443 2.00741
92 -5.3114 1.91631
93 -0.8272 -0.00000
94 -0.7632 -0.00000
95 -0.4294 -0.00000
96 -0.3173 -0.00000
97 -0.2120 -0.00000
98 -0.0986 -0.00000
99 -0.0603 -0.00000
100 -0.0276 -0.00000
101 0.1623 0.00000
102 0.2255 0.00000
103 0.2595 0.00000
104 0.3417 0.00000
105 0.3871 0.00000
106 0.3890 0.00000
107 0.5020 0.00000
108 0.5101 0.00000
109 0.5454 0.00000
110 0.6200 0.00000
111 0.6228 0.00000
112 0.6586 0.00000
113 0.6841 0.00000
114 0.7084 0.00000
115 0.7582 0.00000
116 0.7742 0.00000
117 0.8067 0.00000
118 0.8181 0.00000
119 0.8412 0.00000
120 0.8620 0.00000
121 0.9012 0.00000
122 0.9172 0.00000
123 0.9524 0.00000
124 1.0481 0.00000
125 1.0644 0.00000
126 1.0751 0.00000
127 1.0968 0.00000
128 1.1099 0.00000
129 1.1478 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 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.991 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.426
-0.004 -0.005 8.438 -0.003 0.005 -18.646 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.002 0.005 -18.637 0.003
0.003 0.005 0.005 -0.002 8.426 -0.010 0.003 -18.624
total augmentation occupancy for first ion, spin component: 1
7.281 -3.090 0.100 0.199 -0.038 0.015 0.031 -0.006
-3.090 1.339 -0.075 -0.157 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.592 -0.001 -0.005 0.138 -0.003 0.006
0.199 -0.157 -0.001 1.588 0.003 -0.003 0.131 -0.002
-0.038 0.036 -0.005 0.003 1.606 0.006 -0.002 0.125
0.015 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 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 4913.15800 4000.18633 5457.05794 624.82195 -453.43552 1291.58806
Hartree 6902.27099 6127.00011 7699.98475 541.49826 -389.72081 1262.71351
E(xc) -723.66042 -723.94168 -723.78723 0.18989 -0.30254 -0.15323
Local -13804.57930-12117.50344-15126.30438 -1161.84296 823.58792 -2559.70132
n-local -64.91345 -62.14471 -63.64520 -0.37965 0.46488 -1.80216
augment 10.86356 10.15480 9.96281 -0.28659 1.38015 0.04635
Kinetic 2744.94210 2741.43333 2721.36066 -2.86522 18.43812 7.84447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1557638 -12.0525059 -12.6079120 1.1356961 0.4121919 0.5356889
in kB -1.6299064 -2.1455835 -2.2444567 0.2021763 0.0733783 0.0953632
external PRESSURE = -2.0066489 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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-.371E+02 -.903E+02 -.743E+02 0.375E+02 0.972E+02 0.812E+02 -.335E+00 -.625E+01 -.623E+01 -.395E-05 -.936E-04 -.460E-04
-.464E+02 0.149E+02 0.515E+02 0.471E+02 -.151E+02 -.545E+02 -.693E+00 0.139E+00 0.298E+01 -.547E-04 -.134E-03 0.585E-04
-.714E+02 0.262E+02 -.192E+02 0.738E+02 -.271E+02 0.209E+02 -.244E+01 0.835E+00 -.170E+01 -.104E-03 -.831E-04 -.666E-04
0.369E+02 0.441E+02 0.414E-01 -.396E+02 -.455E+02 0.995E+00 0.266E+01 0.136E+01 -.976E+00 0.263E-03 -.801E-05 -.456E-04
0.634E+01 0.132E+01 0.524E+02 -.687E+01 0.442E+00 -.548E+02 0.534E+00 -.176E+01 0.249E+01 0.165E-03 -.166E-03 0.113E-03
0.367E+02 -.215E+01 -.280E+02 -.391E+02 0.411E+01 0.282E+02 0.236E+01 -.197E+01 -.220E+00 0.159E-03 -.802E-04 -.417E-04
0.176E+02 0.576E+02 -.247E+02 -.186E+02 -.604E+02 0.251E+02 0.107E+01 0.285E+01 -.352E+00 0.126E-03 0.418E-04 -.123E-03
-.283E+02 -.568E+02 -.546E+02 0.294E+02 0.629E+02 0.561E+02 -.126E+01 -.661E+01 -.154E+01 0.113E-04 -.462E-04 -.630E-04
-.763E+02 0.564E+02 -.454E+02 0.819E+02 -.604E+02 0.470E+02 -.570E+01 0.402E+01 -.154E+01 -.761E-05 -.124E-04 -.103E-03
-.706E+02 0.120E+02 0.657E+02 0.763E+02 -.104E+02 -.709E+02 -.531E+01 -.151E+01 0.497E+01 -.408E-03 -.490E-04 0.407E-03
-.338E+02 0.837E+02 -.317E+02 0.355E+02 -.888E+02 0.357E+02 -.178E+01 0.537E+01 -.412E+01 -.156E-03 0.502E-03 -.289E-03
-----------------------------------------------------------------------------------------------
0.323E+02 -.550E+02 -.336E+02 0.426E-13 -.426E-13 0.625E-12 -.323E+02 0.549E+02 0.337E+02 0.420E-02 -.465E-02 -.506E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33527 10.55390 4.78002 -0.024354 -0.019056 -0.048184
7.88248 7.93370 4.06954 0.027245 0.003136 0.005725
3.98318 9.12885 3.31138 -0.023748 -0.000948 -0.023347
19.55673 12.79232 7.39720 0.048555 0.010288 0.093545
16.72166 11.61705 7.58367 -0.175127 0.157568 -0.335875
17.97966 15.51354 7.38545 -0.008576 -0.073399 0.024232
7.94116 9.79739 4.15244 0.085078 0.054069 0.102262
4.93287 10.72329 3.57255 0.035201 -0.253567 0.124114
10.67723 10.81167 5.30871 -0.040415 -0.198504 -0.100514
13.29492 9.48658 5.22024 0.177839 0.186607 0.279498
11.11301 8.44548 7.17791 -0.031165 0.112593 -0.152575
18.37164 11.51215 6.74636 -0.125055 0.040873 -0.455367
19.42521 14.51475 6.71585 0.017777 0.061039 -0.118232
19.21651 8.43518 6.64263 0.040065 0.052988 -0.156529
17.25202 6.41979 5.57131 0.192160 -0.075265 -0.210836
17.10748 7.31988 8.50565 -0.392072 -0.229466 -0.522059
8.30659 10.40954 2.65990 -0.206567 0.165784 -0.109178
9.13050 10.23774 5.21829 -0.043297 0.001795 -0.040760
5.65651 11.24463 2.16241 -0.227753 0.326066 -0.492702
3.87680 11.92872 4.00485 -0.604247 0.037655 0.221958
18.14066 11.68137 5.10051 0.020538 -0.195103 0.403099
18.95283 10.00599 7.05449 0.087635 -0.130538 0.062431
19.32234 14.27315 5.05543 -0.032456 -0.067381 0.272795
20.83580 15.37003 6.95540 -0.040094 -0.597196 -0.648862
11.70588 9.53005 5.91874 -0.227710 -0.031463 0.074730
10.22842 9.20102 8.45935 0.526512 -0.000150 0.110817
13.80496 11.15973 5.19564 0.173564 -0.570493 -0.017455
17.84171 7.40426 6.89996 0.024199 0.093537 0.222496
18.15436 7.69425 9.79881 0.543084 0.608877 0.461047
18.29752 5.16200 4.99485 -0.351745 -0.227875 0.561492
5.98340 9.98771 5.65833 0.003781 -0.007775 0.033486
6.57781 11.57048 5.13604 0.010741 0.006145 0.006234
7.55513 10.87334 2.21989 0.210731 -0.172902 0.139735
7.72066 7.46674 5.05287 -0.002213 0.025249 -0.015695
8.83347 7.55228 3.66624 -0.018121 -0.009303 0.006761
7.08009 7.60862 3.39047 -0.009711 -0.047018 -0.002848
3.18823 9.26371 2.56041 0.010668 -0.026001 0.010375
3.51032 8.78573 4.24610 0.011367 0.001355 -0.020483
4.64342 8.32050 2.95921 -0.020210 0.038188 0.011672
5.09184 11.71385 1.51213 0.287941 -0.239974 0.330369
3.01389 11.66566 4.38576 0.436404 0.133772 -0.196152
11.17793 11.20787 3.96735 -0.061961 0.027177 -0.043980
10.65142 11.97878 6.23270 -0.006626 0.028869 0.047162
14.08176 8.51009 6.06216 -0.016851 0.130560 -0.132713
13.37448 9.04228 3.79885 -0.075724 -0.038846 -0.050885
10.17404 7.45811 6.56675 0.012791 0.002560 0.057313
12.31020 7.76725 7.75060 -0.028657 0.018356 0.026574
9.28991 9.53028 8.28102 -0.306026 0.100625 -0.054521
10.70899 9.82618 9.11280 -0.125314 -0.159693 -0.164425
14.66337 11.32133 4.65901 -0.094397 0.235142 0.150035
13.86732 11.58313 6.12323 0.183600 0.113273 -0.098283
19.38751 12.80246 8.48854 0.175597 0.088897 0.007856
20.58696 12.44341 7.21614 0.042628 0.035667 0.050214
18.56169 12.47520 4.71837 0.030956 0.135589 -0.006247
16.71792 11.49868 8.67267 0.074013 -0.073617 0.057799
16.18662 10.77342 7.12103 -0.393775 0.071013 0.178023
16.21127 12.56508 7.32472 0.004783 -0.257012 0.050999
17.95655 16.52412 6.94914 0.011409 -0.004345 -0.022304
18.04576 15.62737 8.48124 0.021318 -0.016960 -0.057038
17.00887 15.03788 7.16869 0.089285 -0.000584 -0.017394
19.52487 15.02847 4.48644 0.036177 0.131756 -0.109323
20.84474 16.03860 7.63325 0.018391 0.648342 0.635530
19.55235 8.34061 5.18590 0.015946 -0.023859 0.052023
20.39054 8.02377 7.46482 -0.014746 -0.058648 0.004648
16.00343 5.78076 6.05871 -0.074434 -0.028010 0.060018
17.00685 7.27320 4.37155 0.004959 0.011458 0.061047
15.97545 8.28912 8.61376 0.039956 -0.006677 -0.000945
16.60282 5.91983 8.67013 0.051539 0.076843 0.014823
18.35209 8.68147 10.01730 -0.125347 -0.494954 -0.082881
18.97449 7.12482 10.00608 -0.087703 0.019844 -0.026830
19.02655 5.37120 4.33229 0.312588 0.107523 -0.285249
18.56942 4.38467 5.60488 -0.080824 0.235504 -0.192265
-----------------------------------------------------------------------------------
total drift: 0.015172 -0.032413 0.025777
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3525709323 eV
energy without entropy= -383.3924398823 energy(sigma->0) = -383.36586058
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.505 0.017 2.194
3 0.671 1.503 0.017 2.191
4 0.672 1.501 0.013 2.186
5 0.672 1.510 0.017 2.199
6 0.671 1.500 0.017 2.188
7 0.667 0.959 0.332 1.959
8 0.673 0.966 0.324 1.963
9 0.678 0.961 0.265 1.904
10 0.681 0.980 0.233 1.893
11 0.679 0.976 0.231 1.885
12 0.668 0.967 0.337 1.972
13 0.671 0.955 0.315 1.941
14 0.673 0.963 0.274 1.910
15 0.678 0.978 0.234 1.891
16 0.680 0.983 0.238 1.901
17 1.244 2.946 0.010 4.200
18 1.236 2.969 0.005 4.210
19 1.242 2.949 0.010 4.201
20 1.245 2.941 0.010 4.197
21 1.244 2.945 0.010 4.198
22 1.234 2.980 0.004 4.218
23 1.242 2.951 0.010 4.203
24 1.245 2.955 0.011 4.210
25 0.973 2.194 0.006 3.173
26 0.964 2.231 0.014 3.209
27 0.974 2.208 0.015 3.197
28 0.974 2.192 0.006 3.172
29 0.964 2.234 0.014 3.211
30 0.963 2.233 0.014 3.210
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.146 0.006 0.000 0.152
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 0.157
41 0.152 0.005 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.163 0.004 0.000 0.167
49 0.159 0.004 0.000 0.163
50 0.159 0.004 0.000 0.163
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.162
62 0.160 0.006 0.000 0.167
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.157 0.004 0.000 0.161
70 0.160 0.004 0.000 0.164
71 0.164 0.004 0.000 0.168
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.11 55.74 3.02 91.87
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 644.235
User time (sec): 571.312
System time (sec): 72.923
Elapsed time (sec): 646.320
Maximum memory used (kb): 1290120.
Average memory used (kb): N/A
Minor page faults: 366043
Major page faults: 0
Voluntary context switches: 12838