./iterations/neb0_image09_iter19_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 02:12:03
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 0.224 0.525 0.341- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.276 0.395 0.292- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.639 0.642 0.472- 53 1.09 52 1.10 12 1.82 13 1.84
5 0.548 0.587 0.488- 56 1.08 57 1.09 55 1.10 12 1.87
6 0.586 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.455 0.471 0.370- 45 1.50 44 1.52 27 1.73 25 1.75
11 0.383 0.420 0.500- 46 1.48 47 1.49 26 1.72 25 1.74
12 0.602 0.579 0.426- 22 1.65 21 1.66 4 1.82 5 1.87
13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.84 6 1.87
14 0.627 0.424 0.420- 64 1.49 63 1.49 22 1.63 28 1.73
15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.557 0.368 0.546- 68 1.49 67 1.49 29 1.72 28 1.77
17 0.291 0.521 0.201- 33 0.98 7 1.65
18 0.318 0.509 0.370- 7 1.65 9 1.65
19 0.202 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.287- 41 0.97 8 1.67
21 0.593 0.586 0.317- 54 0.97 12 1.66
22 0.617 0.501 0.448- 14 1.63 12 1.65
23 0.630 0.716 0.317- 61 0.97 13 1.67
24 0.681 0.769 0.443- 62 0.97 13 1.66
25 0.402 0.473 0.418- 11 1.74 10 1.75 9 1.75
26 0.355 0.458 0.585- 49 1.01 48 1.01 11 1.72
27 0.467 0.556 0.360- 51 1.02 50 1.05 10 1.73
28 0.582 0.372 0.439- 14 1.73 15 1.75 16 1.77
29 0.592 0.387 0.632- 70 1.01 69 1.01 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.11
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.358- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.192- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.114 0.582 0.313- 20 0.97
42 0.386 0.557 0.285- 9 1.48
43 0.368 0.596 0.436- 9 1.49
44 0.482 0.423 0.426- 10 1.52
45 0.461 0.452 0.274- 10 1.50
46 0.352 0.371 0.459- 11 1.48
47 0.423 0.386 0.539- 11 1.49
48 0.323 0.475 0.574- 26 1.01
49 0.371 0.488 0.629- 26 1.01
50 0.498 0.566 0.334- 27 1.05
51 0.469 0.577 0.422- 27 1.02
52 0.632 0.642 0.544- 4 1.10
53 0.672 0.623 0.460- 4 1.09
54 0.606 0.627 0.293- 21 0.97
55 0.544 0.576 0.559- 5 1.10
56 0.537 0.541 0.457- 5 1.08
57 0.528 0.630 0.466- 5 1.09
58 0.585 0.828 0.442- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.637 0.754 0.279- 23 0.97
62 0.682 0.804 0.487- 24 0.97
63 0.638 0.419 0.324- 14 1.49
64 0.666 0.404 0.475- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.01
70 0.619 0.358 0.645- 29 1.01
71 0.622 0.271 0.268- 30 1.02
72 0.607 0.222 0.354- 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)
0.224124050 0.525231060 0.340635830
0.276122770 0.395069820 0.291883130
0.145898070 0.453975220 0.241923880
0.638757280 0.642180940 0.471948990
0.547538470 0.587034240 0.488110680
0.586164160 0.777573500 0.471807440
0.278110820 0.488333160 0.298988050
0.177480770 0.533666350 0.259689550
0.369302900 0.537924420 0.374416270
0.455408070 0.471432610 0.369703290
0.383388710 0.419566480 0.500457610
0.601511980 0.578756370 0.426199150
0.633928960 0.727671630 0.426770940
0.626984810 0.423706730 0.420443320
0.562086610 0.322677860 0.350121650
0.557108760 0.368402470 0.545566280
0.290604720 0.521173020 0.200963830
0.317783120 0.508749670 0.369908220
0.201952600 0.559780370 0.165485340
0.142065070 0.594719610 0.286702530
0.593235840 0.585675970 0.317368840
0.616809890 0.501332800 0.447908230
0.629504650 0.716313080 0.316542460
0.681341020 0.768942780 0.442667880
0.402330330 0.473419870 0.417523300
0.354677870 0.458302420 0.585042150
0.466600590 0.555835130 0.360353920
0.581554570 0.371940520 0.438576020
0.592498010 0.387322540 0.631809450
0.597003700 0.259945460 0.312613100
0.212539690 0.496603150 0.399119160
0.232010250 0.576065500 0.364821120
0.265145290 0.541430740 0.170275890
0.270957660 0.372025400 0.357680720
0.307829170 0.375965420 0.265146100
0.249343500 0.377964500 0.247200720
0.119377040 0.460204590 0.191870670
0.130369640 0.436274960 0.304140300
0.168300070 0.414161640 0.218344140
0.183413640 0.582676680 0.122210530
0.113703270 0.582374440 0.312793830
0.385555870 0.557223540 0.284899170
0.368497770 0.596106740 0.435984380
0.482361530 0.423053370 0.426149450
0.460501060 0.451578990 0.273761490
0.352337510 0.370868750 0.459415980
0.423409620 0.386031640 0.538500330
0.323132700 0.474515080 0.573850260
0.370719240 0.488490800 0.628848830
0.498257880 0.565503200 0.333768430
0.468630490 0.576814120 0.421850370
0.631964520 0.641860010 0.544166520
0.672066120 0.622760970 0.459692420
0.605960490 0.626681260 0.293154030
0.543599040 0.575728510 0.559192850
0.536538740 0.540911120 0.457396700
0.528298530 0.630388020 0.465895780
0.585388470 0.828071220 0.442398710
0.588161820 0.783234880 0.544764540
0.554033330 0.753626780 0.456691990
0.637380440 0.753793290 0.278682490
0.681649920 0.803805450 0.487429090
0.638393220 0.419122780 0.323674030
0.666110870 0.403857010 0.475331060
0.520285850 0.290712080 0.382933920
0.553826640 0.365577660 0.270804040
0.520105620 0.418054830 0.553153520
0.539636370 0.299112290 0.556874770
0.598621560 0.435804430 0.647083420
0.619230280 0.358344760 0.645458830
0.621636610 0.271131270 0.268374730
0.606517350 0.222135000 0.353891410
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)
0.22412405 0.52523106 0.34063583
0.27612277 0.39506982 0.29188313
0.14589807 0.45397522 0.24192388
0.63875728 0.64218094 0.47194899
0.54753847 0.58703424 0.48811068
0.58616416 0.77757350 0.47180744
0.27811082 0.48833316 0.29898805
0.17748077 0.53366635 0.25968955
0.36930290 0.53792442 0.37441627
0.45540807 0.47143261 0.36970329
0.38338871 0.41956648 0.50045761
0.60151198 0.57875637 0.42619915
0.63392896 0.72767163 0.42677094
0.62698481 0.42370673 0.42044332
0.56208661 0.32267786 0.35012165
0.55710876 0.36840247 0.54556628
0.29060472 0.52117302 0.20096383
0.31778312 0.50874967 0.36990822
0.20195260 0.55978037 0.16548534
0.14206507 0.59471961 0.28670253
0.59323584 0.58567597 0.31736884
0.61680989 0.50133280 0.44790823
0.62950465 0.71631308 0.31654246
0.68134102 0.76894278 0.44266788
0.40233033 0.47341987 0.41752330
0.35467787 0.45830242 0.58504215
0.46660059 0.55583513 0.36035392
0.58155457 0.37194052 0.43857602
0.59249801 0.38732254 0.63180945
0.59700370 0.25994546 0.31261310
0.21253969 0.49660315 0.39911916
0.23201025 0.57606550 0.36482112
0.26514529 0.54143074 0.17027589
0.27095766 0.37202540 0.35768072
0.30782917 0.37596542 0.26514610
0.24934350 0.37796450 0.24720072
0.11937704 0.46020459 0.19187067
0.13036964 0.43627496 0.30414030
0.16830007 0.41416164 0.21834414
0.18341364 0.58267668 0.12221053
0.11370327 0.58237444 0.31279383
0.38555587 0.55722354 0.28489917
0.36849777 0.59610674 0.43598438
0.48236153 0.42305337 0.42614945
0.46050106 0.45157899 0.27376149
0.35233751 0.37086875 0.45941598
0.42340962 0.38603164 0.53850033
0.32313270 0.47451508 0.57385026
0.37071924 0.48849080 0.62884883
0.49825788 0.56550320 0.33376843
0.46863049 0.57681412 0.42185037
0.63196452 0.64186001 0.54416652
0.67206612 0.62276097 0.45969242
0.60596049 0.62668126 0.29315403
0.54359904 0.57572851 0.55919285
0.53653874 0.54091112 0.45739670
0.52829853 0.63038802 0.46589578
0.58538847 0.82807122 0.44239871
0.58816182 0.78323488 0.54476454
0.55403333 0.75362678 0.45669199
0.63738044 0.75379329 0.27868249
0.68164992 0.80380545 0.48742909
0.63839322 0.41912278 0.32367403
0.66611087 0.40385701 0.47533106
0.52028585 0.29071208 0.38293392
0.55382664 0.36557766 0.27080404
0.52010562 0.41805483 0.55315352
0.53963637 0.29911229 0.55687477
0.59862156 0.43580443 0.64708342
0.61923028 0.35834476 0.64545883
0.62163661 0.27113127 0.26837473
0.60651735 0.22213500 0.35389141
position of ions in cartesian coordinates (Angst):
6.72372150 10.50462120 5.10953745
8.28368310 7.90139640 4.37824695
4.37694210 9.07950440 3.62885820
19.16271840 12.84361880 7.07923485
16.42615410 11.74068480 7.32166020
17.58492480 15.55147000 7.07711160
8.34332460 9.76666320 4.48482075
5.32442310 10.67332700 3.89534325
11.07908700 10.75848840 5.61624405
13.66224210 9.42865220 5.54554935
11.50166130 8.39132960 7.50686415
18.04535940 11.57512740 6.39298725
19.01786880 14.55343260 6.40156410
18.80954430 8.47413460 6.30664980
16.86259830 6.45355720 5.25182475
16.71326280 7.36804940 8.18349420
8.71814160 10.42346040 3.01445745
9.53349360 10.17499340 5.54862330
6.05857800 11.19560740 2.48228010
4.26195210 11.89439220 4.30053795
17.79707520 11.71351940 4.76053260
18.50429670 10.02665600 6.71862345
18.88513950 14.32626160 4.74813690
20.44023060 15.37885560 6.64001820
12.06990990 9.46839740 6.26284950
10.64033610 9.16604840 8.77563225
13.99801770 11.11670260 5.40530880
17.44663710 7.43881040 6.57864030
17.77494030 7.74645080 9.47714175
17.91011100 5.19890920 4.68919650
6.37619070 9.93206300 5.98678740
6.96030750 11.52131000 5.47231680
7.95435870 10.82861480 2.55413835
8.12872980 7.44050800 5.36521080
9.23487510 7.51930840 3.97719150
7.48030500 7.55929000 3.70801080
3.58131120 9.20409180 2.87806005
3.91108920 8.72549920 4.56210450
5.04900210 8.28323280 3.27516210
5.50240920 11.65353360 1.83315795
3.41109810 11.64748880 4.69190745
11.56667610 11.14447080 4.27348755
11.05493310 11.92213480 6.53976570
14.47084590 8.46106740 6.39224175
13.81503180 9.03157980 4.10642235
10.57012530 7.41737500 6.89123970
12.70228860 7.72063280 8.07750495
9.69398100 9.49030160 8.60775390
11.12157720 9.76981600 9.43273245
14.94773640 11.31006400 5.00652645
14.05891470 11.53628240 6.32775555
18.95893560 12.83720020 8.16249780
20.16198360 12.45521940 6.89538630
18.17881470 12.53362520 4.39731045
16.30797120 11.51457020 8.38789275
16.09616220 10.81822240 6.86095050
15.84895590 12.60776040 6.98843670
17.56165410 16.56142440 6.63598065
17.64485460 15.66469760 8.17146810
16.62099990 15.07253560 6.85037985
19.12141320 15.07586580 4.18023735
20.44949760 16.07610900 7.31143635
19.15179660 8.38245560 4.85511045
19.98332610 8.07714020 7.12996590
15.60857550 5.81424160 5.74400880
16.61479920 7.31155320 4.06206060
15.60316860 8.36109660 8.29730280
16.18909110 5.98224580 8.35312155
17.95864680 8.71608860 9.70625130
18.57690840 7.16689520 9.68188245
18.64909830 5.42262540 4.02562095
18.19552050 4.44270000 5.30837115
--------------------------------------------------------------------------------------------------------
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 563058. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8026. 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 2422
Maximum index for augmentation-charges 1421 (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) : 0.1453850E+04 (-0.4427699E+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 = 15580.25065443
-Hartree energ DENC = -21090.77621903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81785553
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01339155
eigenvalues EBANDS = -1106.30564234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.84999232 eV
energy without entropy = 1453.83660077 energy(sigma->0) = 1453.84552847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222496E+04 (-0.1147528E+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 = 15580.25065443
-Hartree energ DENC = -21090.77621903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81785553
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02883501
eigenvalues EBANDS = -2328.81711423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.35396389 eV
energy without entropy = 231.32512888 energy(sigma->0) = 231.34435222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5937861E+03 (-0.5896485E+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 = 15580.25065443
-Hartree energ DENC = -21090.77621903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81785553
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02222438
eigenvalues EBANDS = -2922.59658587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.43211838 eV
energy without entropy = -362.45434276 energy(sigma->0) = -362.43952651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7012603E+02 (-0.6984870E+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 = 15580.25065443
-Hartree energ DENC = -21090.77621903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81785553
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02536288
eigenvalues EBANDS = -2992.72575429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.55814830 eV
energy without entropy = -432.58351118 energy(sigma->0) = -432.56660259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1565704E+01 (-0.1562538E+01)
number of electron 183.9999952 magnetization
augmentation part 8.2845402 magnetization
Broyden mixing:
rms(total) = 0.42804E+01 rms(broyden)= 0.42780E+01
rms(prec ) = 0.44401E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21090.77621903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.81785553
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02541253
eigenvalues EBANDS = -2994.29150779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.12385214 eV
energy without entropy = -434.14926468 energy(sigma->0) = -434.13232299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595447E+02 (-0.1491561E+02)
number of electron 183.9999965 magnetization
augmentation part 6.3788566 magnetization
Broyden mixing:
rms(total) = 0.20887E+01 rms(broyden)= 0.20880E+01
rms(prec ) = 0.21267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21519.22429364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.04235669
PAW double counting = 10170.27642797 -10024.80029078
entropy T*S EENTRO = 0.03247509
eigenvalues EBANDS = -2539.98841326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.16937791 eV
energy without entropy = -388.20185300 energy(sigma->0) = -388.18020294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3460438E+01 (-0.1290341E+01)
number of electron 183.9999967 magnetization
augmentation part 6.0945041 magnetization
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.10675E+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 = 15580.25065443
-Hartree energ DENC = -21661.91430863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.16055989
PAW double counting = 15126.41833018 -14981.66211146
entropy T*S EENTRO = 0.01555644
eigenvalues EBANDS = -2401.21932639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.70893995 eV
energy without entropy = -384.72449639 energy(sigma->0) = -384.71412543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1467889E+01 (-0.1865654E+00)
number of electron 183.9999966 magnetization
augmentation part 6.1885511 magnetization
Broyden mixing:
rms(total) = 0.42180E+00 rms(broyden)= 0.42177E+00
rms(prec ) = 0.44053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
2.3060 1.0808 1.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21737.12552021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.16248653
PAW double counting = 17405.40480778 -17260.86947768
entropy T*S EENTRO = 0.03293995
eigenvalues EBANDS = -2328.33864741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24105101 eV
energy without entropy = -383.27399096 energy(sigma->0) = -383.25203099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5563416E+00 (-0.6382075E-01)
number of electron 183.9999966 magnetization
augmentation part 6.1601788 magnetization
Broyden mixing:
rms(total) = 0.10064E+00 rms(broyden)= 0.10051E+00
rms(prec ) = 0.12149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.3089 1.0865 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21823.56865802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38343065
PAW double counting = 19128.83002288 -18984.60951326
entropy T*S EENTRO = 0.03861687
eigenvalues EBANDS = -2245.25096857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68470942 eV
energy without entropy = -382.72332630 energy(sigma->0) = -382.69758171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4514116E-01 (-0.2662272E-01)
number of electron 183.9999966 magnetization
augmentation part 6.1481635 magnetization
Broyden mixing:
rms(total) = 0.10027E+00 rms(broyden)= 0.10007E+00
rms(prec ) = 0.11810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
2.2446 1.4305 1.0530 1.0530 0.4643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21841.66281686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81523137
PAW double counting = 19165.98526305 -19021.72811026
entropy T*S EENTRO = 0.03935676
eigenvalues EBANDS = -2227.58085234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63956826 eV
energy without entropy = -382.67892502 energy(sigma->0) = -382.65268718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2978526E-01 (-0.2125225E-01)
number of electron 183.9999966 magnetization
augmentation part 6.1486805 magnetization
Broyden mixing:
rms(total) = 0.68375E-01 rms(broyden)= 0.68127E-01
rms(prec ) = 0.84630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.0390 2.0390 1.1404 1.1404 0.9055 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21854.83813903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01462329
PAW double counting = 19153.34571460 -19009.03752901
entropy T*S EENTRO = 0.04484333
eigenvalues EBANDS = -2214.63165621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60978300 eV
energy without entropy = -382.65462633 energy(sigma->0) = -382.62473078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3283102E-01 (-0.2630380E-02)
number of electron 183.9999966 magnetization
augmentation part 6.1485405 magnetization
Broyden mixing:
rms(total) = 0.32452E-01 rms(broyden)= 0.32338E-01
rms(prec ) = 0.47737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
2.4639 2.4639 1.1107 1.1107 0.9410 0.9410 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21874.56130316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34612999
PAW double counting = 19164.18823007 -19019.82190101
entropy T*S EENTRO = 0.04760697
eigenvalues EBANDS = -2195.26807487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57695198 eV
energy without entropy = -382.62455895 energy(sigma->0) = -382.59282097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1314789E-01 (-0.2097917E-02)
number of electron 183.9999966 magnetization
augmentation part 6.1466219 magnetization
Broyden mixing:
rms(total) = 0.23757E-01 rms(broyden)= 0.23736E-01
rms(prec ) = 0.33786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
2.6126 2.6126 1.0967 1.0967 0.8629 0.8629 0.8302 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21894.86365531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67037025
PAW double counting = 19159.26077115 -19014.85960389
entropy T*S EENTRO = 0.05220415
eigenvalues EBANDS = -2175.31625046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56380409 eV
energy without entropy = -382.61600824 energy(sigma->0) = -382.58120547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1167918E-02 (-0.8909634E-03)
number of electron 183.9999966 magnetization
augmentation part 6.1439049 magnetization
Broyden mixing:
rms(total) = 0.17726E-01 rms(broyden)= 0.17716E-01
rms(prec ) = 0.26347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
2.8790 2.6429 1.1513 1.1513 0.8858 0.8858 0.8767 0.8767 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21902.96391421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76337907
PAW double counting = 19144.86960030 -19000.45778385
entropy T*S EENTRO = 0.05118830
eigenvalues EBANDS = -2167.31980165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56497201 eV
energy without entropy = -382.61616030 energy(sigma->0) = -382.58203477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5950244E-02 (-0.3063655E-03)
number of electron 183.9999966 magnetization
augmentation part 6.1432566 magnetization
Broyden mixing:
rms(total) = 0.11446E-01 rms(broyden)= 0.11441E-01
rms(prec ) = 0.18200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
3.5650 2.5393 1.6165 0.8710 0.8710 1.1833 1.0998 0.9705 0.7450 0.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21912.78645455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85048073
PAW double counting = 19125.70482261 -18981.28179718
entropy T*S EENTRO = 0.05149154
eigenvalues EBANDS = -2157.60182544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57092225 eV
energy without entropy = -382.62241379 energy(sigma->0) = -382.58808610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1049916E-01 (-0.3824213E-03)
number of electron 183.9999966 magnetization
augmentation part 6.1421301 magnetization
Broyden mixing:
rms(total) = 0.86348E-02 rms(broyden)= 0.86306E-02
rms(prec ) = 0.12355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
4.0153 2.5232 2.0523 1.0244 1.0244 1.1264 1.0807 0.8863 0.8863 0.7485
0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21923.43920785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93600722
PAW double counting = 19109.70727667 -18965.28004058
entropy T*S EENTRO = 0.05117822
eigenvalues EBANDS = -2147.04899512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58142141 eV
energy without entropy = -382.63259963 energy(sigma->0) = -382.59848082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9862749E-02 (-0.2433632E-03)
number of electron 183.9999966 magnetization
augmentation part 6.1423391 magnetization
Broyden mixing:
rms(total) = 0.59954E-02 rms(broyden)= 0.59904E-02
rms(prec ) = 0.83330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
4.7791 2.4724 2.3734 1.1981 1.1981 1.0696 1.0696 1.0373 0.7951 0.7951
0.3480 0.6966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21929.03732413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96247419
PAW double counting = 19105.99174303 -18961.56319159
entropy T*S EENTRO = 0.05148407
eigenvalues EBANDS = -2141.48882976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59128416 eV
energy without entropy = -382.64276823 energy(sigma->0) = -382.60844552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7535510E-02 (-0.6452641E-04)
number of electron 183.9999966 magnetization
augmentation part 6.1421356 magnetization
Broyden mixing:
rms(total) = 0.42511E-02 rms(broyden)= 0.42483E-02
rms(prec ) = 0.57281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
5.5337 2.8273 2.4620 1.6442 1.1550 1.1550 0.9240 0.9240 0.9637 0.9637
0.3480 0.7384 0.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21932.89293219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97775875
PAW double counting = 19106.36827460 -18961.93838506
entropy T*S EENTRO = 0.05132366
eigenvalues EBANDS = -2137.65721946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59881967 eV
energy without entropy = -382.65014333 energy(sigma->0) = -382.61592756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8318875E-02 (-0.5128806E-04)
number of electron 183.9999966 magnetization
augmentation part 6.1422010 magnetization
Broyden mixing:
rms(total) = 0.38965E-02 rms(broyden)= 0.38904E-02
rms(prec ) = 0.46467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
6.0267 2.7253 2.4265 1.6120 1.1419 1.1419 1.2002 1.2002 0.8461 0.8461
0.8628 0.7436 0.3480 0.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21935.20763258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97684326
PAW double counting = 19111.57861216 -18967.14757210
entropy T*S EENTRO = 0.05171554
eigenvalues EBANDS = -2135.35146486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60713854 eV
energy without entropy = -382.65885409 energy(sigma->0) = -382.62437706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1930305E-02 (-0.1121103E-04)
number of electron 183.9999966 magnetization
augmentation part 6.1422499 magnetization
Broyden mixing:
rms(total) = 0.25908E-02 rms(broyden)= 0.25901E-02
rms(prec ) = 0.32436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
6.2517 2.8353 2.4007 1.7401 1.7401 1.1305 1.0541 1.0541 0.3480 0.8937
0.8937 0.8573 0.8573 0.7124 0.6161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21935.79597164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97709232
PAW double counting = 19111.30628850 -18966.87402191
entropy T*S EENTRO = 0.05151634
eigenvalues EBANDS = -2134.76633248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60906885 eV
energy without entropy = -382.66058519 energy(sigma->0) = -382.62624096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4422703E-02 (-0.2854561E-04)
number of electron 183.9999966 magnetization
augmentation part 6.1418869 magnetization
Broyden mixing:
rms(total) = 0.17932E-02 rms(broyden)= 0.17891E-02
rms(prec ) = 0.22224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6185
7.0387 3.4352 2.3544 1.9323 1.2188 1.2188 1.3026 1.3026 1.0063 1.0063
0.8235 0.8235 0.3480 0.7271 0.7271 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21936.28971816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.97145270
PAW double counting = 19115.33102621 -18970.89942518
entropy T*S EENTRO = 0.05132704
eigenvalues EBANDS = -2134.27051417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61349155 eV
energy without entropy = -382.66481859 energy(sigma->0) = -382.63060056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1995510E-02 (-0.7834130E-05)
number of electron 183.9999966 magnetization
augmentation part 6.1418451 magnetization
Broyden mixing:
rms(total) = 0.12709E-02 rms(broyden)= 0.12703E-02
rms(prec ) = 0.15303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6363
7.3243 3.6356 2.2458 2.2458 1.6577 1.3940 1.0617 1.0617 0.3480 1.0425
1.0425 0.8641 0.8641 0.8410 0.8410 0.7115 0.6361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21936.69896452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96818580
PAW double counting = 19116.74509941 -18972.31350179
entropy T*S EENTRO = 0.05141944
eigenvalues EBANDS = -2133.86008544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61548706 eV
energy without entropy = -382.66690650 energy(sigma->0) = -382.63262688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1256171E-02 (-0.4803122E-05)
number of electron 183.9999966 magnetization
augmentation part 6.1419150 magnetization
Broyden mixing:
rms(total) = 0.68891E-03 rms(broyden)= 0.68859E-03
rms(prec ) = 0.90821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7004
7.8373 4.2912 2.4747 2.4747 1.6103 1.1570 1.1570 1.2399 1.2399 0.3480
1.0140 1.0140 0.8438 0.8438 0.8776 0.7720 0.7720 0.6401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21936.80912833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96520543
PAW double counting = 19115.90556562 -18971.47362016
entropy T*S EENTRO = 0.05142718
eigenvalues EBANDS = -2133.74855299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61674323 eV
energy without entropy = -382.66817042 energy(sigma->0) = -382.63388563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9119173E-03 (-0.3910685E-05)
number of electron 183.9999966 magnetization
augmentation part 6.1419286 magnetization
Broyden mixing:
rms(total) = 0.50848E-03 rms(broyden)= 0.50776E-03
rms(prec ) = 0.63392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
8.1317 4.5694 2.5626 2.5626 1.7893 1.2788 1.2788 1.1777 1.1777 0.3480
0.9919 0.9919 0.8331 0.8331 0.9064 0.9064 0.7944 0.7944 0.6309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21936.89792571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96380002
PAW double counting = 19116.05753132 -18971.62557816
entropy T*S EENTRO = 0.05140933
eigenvalues EBANDS = -2133.65925198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61765515 eV
energy without entropy = -382.66906448 energy(sigma->0) = -382.63479159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3897148E-03 (-0.8401464E-06)
number of electron 183.9999966 magnetization
augmentation part 6.1419268 magnetization
Broyden mixing:
rms(total) = 0.37308E-03 rms(broyden)= 0.37270E-03
rms(prec ) = 0.45387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7458
8.3367 4.8966 2.7115 2.7115 1.7501 1.7501 1.0913 1.0913 1.2909 1.2909
0.3480 1.0256 1.0256 0.8355 0.8355 0.9837 0.7861 0.7861 0.7353 0.6333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21936.93007005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96328289
PAW double counting = 19115.43530771 -18971.00338830
entropy T*S EENTRO = 0.05143033
eigenvalues EBANDS = -2133.62696747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61804487 eV
energy without entropy = -382.66947520 energy(sigma->0) = -382.63518831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2433133E-03 (-0.9593113E-06)
number of electron 183.9999966 magnetization
augmentation part 6.1419498 magnetization
Broyden mixing:
rms(total) = 0.23453E-03 rms(broyden)= 0.23438E-03
rms(prec ) = 0.28424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
8.3401 5.3987 2.6992 2.4863 2.1902 2.1902 1.1132 1.1132 0.3480 1.1266
1.1266 1.1052 1.1052 1.1525 0.8368 0.8368 0.8592 0.8592 0.7587 0.7587
0.6312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21936.95076869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96303454
PAW double counting = 19115.07035258 -18970.63841119
entropy T*S EENTRO = 0.05142719
eigenvalues EBANDS = -2133.60628263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61828818 eV
energy without entropy = -382.66971537 energy(sigma->0) = -382.63543058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9756174E-04 (-0.2820995E-06)
number of electron 183.9999966 magnetization
augmentation part 6.1419415 magnetization
Broyden mixing:
rms(total) = 0.18814E-03 rms(broyden)= 0.18805E-03
rms(prec ) = 0.22195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
8.4744 5.7300 3.1876 2.5689 2.1116 2.1116 1.3578 1.3578 1.0812 1.0812
1.2366 1.2366 0.3480 0.8400 0.8400 0.9472 0.9472 0.9586 0.7898 0.7898
0.7761 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21936.96124572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96325512
PAW double counting = 19115.40314710 -18970.97135982
entropy T*S EENTRO = 0.05143673
eigenvalues EBANDS = -2133.59597917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61838574 eV
energy without entropy = -382.66982247 energy(sigma->0) = -382.63553132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6598988E-04 (-0.2223161E-06)
number of electron 183.9999966 magnetization
augmentation part 6.1419273 magnetization
Broyden mixing:
rms(total) = 0.10491E-03 rms(broyden)= 0.10485E-03
rms(prec ) = 0.12619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
8.5083 6.0246 3.4203 2.3358 2.3358 2.0839 1.7193 1.7193 1.1040 1.1040
0.3480 1.1484 1.1484 1.0310 1.0310 0.8395 0.8395 0.9865 0.8558 0.8558
0.7678 0.7678 0.6303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21936.97785892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96339030
PAW double counting = 19115.32148857 -18970.88971351
entropy T*S EENTRO = 0.05142721
eigenvalues EBANDS = -2133.57954541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61845173 eV
energy without entropy = -382.66987894 energy(sigma->0) = -382.63559413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2626634E-04 (-0.1218474E-06)
number of electron 183.9999966 magnetization
augmentation part 6.1419197 magnetization
Broyden mixing:
rms(total) = 0.76693E-04 rms(broyden)= 0.76630E-04
rms(prec ) = 0.91098E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8454
8.6449 6.4365 3.9037 2.5459 2.5459 1.8701 1.8701 1.4804 1.4804 1.1122
1.1122 0.3480 1.2009 1.2009 0.8398 0.8398 1.0205 1.0205 0.9702 0.8365
0.8365 0.7713 0.7713 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21936.98535729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96339685
PAW double counting = 19115.32790388 -18970.89610170
entropy T*S EENTRO = 0.05142859
eigenvalues EBANDS = -2133.57210835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61847800 eV
energy without entropy = -382.66990659 energy(sigma->0) = -382.63562086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1748195E-04 (-0.7238416E-07)
number of electron 183.9999966 magnetization
augmentation part 6.1419267 magnetization
Broyden mixing:
rms(total) = 0.50854E-04 rms(broyden)= 0.50812E-04
rms(prec ) = 0.59241E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8402
8.7274 6.6442 4.1399 2.5485 2.5485 1.9243 1.9243 1.5612 1.5612 1.1229
1.1229 0.3480 1.1665 1.1665 1.0273 1.0273 0.8396 0.8396 1.0412 0.8713
0.8713 0.7945 0.7789 0.7789 0.6299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21936.99059866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96333253
PAW double counting = 19115.27162392 -18970.83979808
entropy T*S EENTRO = 0.05142753
eigenvalues EBANDS = -2133.56684274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61849548 eV
energy without entropy = -382.66992301 energy(sigma->0) = -382.63563799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5916860E-05 (-0.3124519E-07)
number of electron 183.9999966 magnetization
augmentation part 6.1419267 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.25065443
-Hartree energ DENC = -21936.99241530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96332680
PAW double counting = 19115.28530126 -18970.85347214
entropy T*S EENTRO = 0.05142766
eigenvalues EBANDS = -2133.56502970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61850140 eV
energy without entropy = -382.66992905 energy(sigma->0) = -382.63564395
--------------------------------------------------------------------------------------------------------
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 -57.5078 2 -57.3445 3 -57.9190 4 -57.6588 5 -57.4187
6 -58.0850 7 -92.9593 8 -93.4601 9 -92.9170 10 -92.6908
11 -92.7061 12 -93.2471 13 -93.6410 14 -93.1519 15 -92.8091
16 -92.7728 17 -79.2768 18 -79.5740 19 -80.3712 20 -80.1856
21 -79.8187 22 -79.9344 23 -80.5852 24 -80.3192 25 -71.9116
26 -72.2623 27 -72.0738 28 -71.9502 29 -72.1639 30 -72.3204
31 -41.6324 32 -41.5340 33 -43.3371 34 -41.1442 35 -41.0967
36 -41.2034 37 -41.7174 38 -41.7542 39 -41.6850 40 -44.7035
41 -44.6411 42 -39.6176 43 -39.7304 44 -39.7134 45 -39.5718
46 -39.7015 47 -39.8079 48 -42.9851 49 -43.0123 50 -42.4585
51 -42.7994 52 -41.9036 53 -41.9198 54 -43.8656 55 -41.4318
56 -41.6309 57 -41.5357 58 -41.8670 59 -41.8902 60 -41.8324
61 -44.9086 62 -44.7785 63 -39.9478 64 -39.8679 65 -39.8263
66 -39.8256 67 -39.6993 68 -39.8035 69 -42.9685 70 -42.9939
71 -43.0227 72 -43.0413
E-fermi : -5.1901 XC(G=0): -1.0153 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1498 2.00000
2 -24.9479 2.00000
3 -24.5919 2.00000
4 -24.4004 2.00000
5 -24.3914 2.00000
6 -23.9628 2.00000
7 -23.8633 2.00000
8 -23.4275 2.00000
9 -20.6108 2.00000
10 -20.5252 2.00000
11 -20.3815 2.00000
12 -20.3603 2.00000
13 -19.5672 2.00000
14 -19.4514 2.00000
15 -17.4703 2.00000
16 -17.1690 2.00000
17 -16.9583 2.00000
18 -16.6301 2.00000
19 -16.5296 2.00000
20 -16.2002 2.00000
21 -13.8111 2.00000
22 -13.5253 2.00000
23 -13.4698 2.00000
24 -13.1496 2.00000
25 -12.7764 2.00000
26 -12.7717 2.00000
27 -12.6422 2.00000
28 -12.4482 2.00000
29 -12.3548 2.00000
30 -12.0051 2.00000
31 -11.8050 2.00000
32 -11.5013 2.00000
33 -11.4453 2.00000
34 -11.4124 2.00000
35 -11.3839 2.00000
36 -10.8850 2.00000
37 -10.6359 2.00000
38 -10.4844 2.00000
39 -10.4023 2.00000
40 -10.1546 2.00000
41 -10.1219 2.00000
42 -9.9353 2.00000
43 -9.8640 2.00000
44 -9.8025 2.00000
45 -9.7302 2.00000
46 -9.7172 2.00000
47 -9.5916 2.00000
48 -9.5620 2.00000
49 -9.4789 2.00000
50 -9.3776 2.00000
51 -9.3398 2.00000
52 -9.2364 2.00000
53 -9.1133 2.00000
54 -9.0417 2.00000
55 -8.9874 2.00000
56 -8.9363 2.00000
57 -8.8414 2.00000
58 -8.7205 2.00000
59 -8.6184 2.00000
60 -8.5914 2.00000
61 -8.5255 2.00000
62 -8.3120 2.00000
63 -8.2646 2.00000
64 -8.1941 2.00000
65 -8.1136 2.00000
66 -7.9876 2.00000
67 -7.9459 2.00000
68 -7.8201 2.00000
69 -7.7734 2.00000
70 -7.7259 2.00000
71 -7.5688 2.00000
72 -7.5300 2.00000
73 -7.4250 2.00000
74 -7.3017 2.00000
75 -7.2659 2.00000
76 -7.1458 2.00000
77 -7.0466 2.00000
78 -6.9875 2.00000
79 -6.9503 2.00000
80 -6.8852 2.00000
81 -6.7570 2.00000
82 -6.6710 2.00000
83 -6.6282 2.00000
84 -6.4376 2.00000
85 -6.0861 2.00000
86 -6.0173 2.00000
87 -5.8392 2.00004
88 -5.7710 2.00032
89 -5.4596 2.06701
90 -5.4052 2.06257
91 -5.3521 1.98516
92 -5.3207 1.88490
93 -0.8524 -0.00000
94 -0.7221 -0.00000
95 -0.4246 -0.00000
96 -0.2686 -0.00000
97 -0.1929 -0.00000
98 -0.1218 -0.00000
99 -0.0031 -0.00000
100 0.0173 -0.00000
101 0.1832 0.00000
102 0.2253 0.00000
103 0.2507 0.00000
104 0.3539 0.00000
105 0.3781 0.00000
106 0.4315 0.00000
107 0.5099 0.00000
108 0.5676 0.00000
109 0.5867 0.00000
110 0.6243 0.00000
111 0.6740 0.00000
112 0.6760 0.00000
113 0.7054 0.00000
114 0.7320 0.00000
115 0.7808 0.00000
116 0.8043 0.00000
117 0.8097 0.00000
118 0.8411 0.00000
119 0.8512 0.00000
120 0.8989 0.00000
121 0.9067 0.00000
122 0.9428 0.00000
123 0.9920 0.00000
124 1.0377 0.00000
125 1.0768 0.00000
126 1.0914 0.00000
127 1.1210 0.00000
128 1.1426 0.00000
129 1.1676 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 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.530 17.991 0.002 0.004 -0.002 -0.006 -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 8.434 -0.001
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.001 8.427
-0.004 -0.006 8.438 -0.003 0.005 -18.647 0.005 -0.010
-0.010 -0.014 -0.003 8.434 -0.001 0.005 -18.638 0.003
0.004 0.005 0.005 -0.001 8.427 -0.010 0.003 -18.625
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.099 0.202 -0.036 0.015 0.031 -0.006
-3.069 1.328 -0.075 -0.160 0.036 -0.008 -0.018 0.004
0.099 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.036 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 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 4691.11145 4873.03366 6016.09319 713.77382 -502.05169 1145.21017
Hartree 6657.49297 6982.22727 8297.27610 632.81041 -426.01804 1112.04380
E(xc) -724.33147 -724.91105 -724.72839 0.14756 -0.33953 -0.07696
Local -13336.99705-13842.73989-16286.44674 -1343.68587 907.22408 -2260.67271
n-local -66.89463 -60.40693 -62.65727 -0.78565 0.17056 -1.79837
augment 10.83919 9.96498 9.94780 -0.30611 1.39151 -0.04366
Kinetic 2752.17839 2742.71242 2727.60322 1.33031 20.85204 8.42800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8384032 -7.3567941 -10.1493523 3.2844790 1.2289205 3.0902573
in kB -0.6833114 -1.3096543 -1.8067847 0.5847020 0.2187721 0.5501267
external PRESSURE = -1.2665835 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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-.364E+02 -.899E+02 0.876E+02 0.384E+02 0.963E+02 -.927E+02 -.202E+01 -.631E+01 0.505E+01 -.657E-05 -.447E-04 -.170E-04
-.387E+02 -.911E+02 -.714E+02 0.390E+02 0.972E+02 0.772E+02 -.328E+00 -.604E+01 -.574E+01 -.954E-05 -.134E-04 0.385E-04
-.494E+02 0.156E+02 0.526E+02 0.502E+02 -.157E+02 -.557E+02 -.716E+00 0.137E+00 0.299E+01 0.555E-05 -.165E-04 0.121E-04
-.744E+02 0.264E+02 -.192E+02 0.770E+02 -.272E+02 0.210E+02 -.245E+01 0.817E+00 -.173E+01 -.148E-04 -.223E-04 -.104E-04
0.351E+02 0.482E+02 0.185E+01 -.377E+02 -.495E+02 -.869E+00 0.263E+01 0.133E+01 -.981E+00 0.141E-04 0.324E-05 0.634E-05
0.431E+01 0.353E+01 0.555E+02 -.487E+01 -.172E+01 -.580E+02 0.554E+00 -.180E+01 0.250E+01 0.158E-04 -.446E-05 0.237E-04
0.292E+02 -.377E-01 -.331E+02 -.315E+02 0.201E+01 0.334E+02 0.231E+01 -.202E+01 -.232E+00 0.446E-04 -.195E-04 -.140E-04
0.154E+02 0.605E+02 -.260E+02 -.165E+02 -.634E+02 0.264E+02 0.113E+01 0.285E+01 -.379E+00 0.334E-04 0.250E-04 -.379E-04
-.310E+02 -.574E+02 -.573E+02 0.322E+02 0.645E+02 0.591E+02 -.125E+01 -.696E+01 -.172E+01 -.277E-05 -.140E-04 -.273E-04
-.787E+02 0.587E+02 -.465E+02 0.847E+02 -.631E+02 0.481E+02 -.577E+01 0.425E+01 -.157E+01 -.850E-05 0.721E-05 -.448E-04
-.719E+02 0.125E+02 0.655E+02 0.770E+02 -.110E+02 -.702E+02 -.513E+01 -.155E+01 0.476E+01 0.236E-05 0.302E-04 0.295E-04
-.366E+02 0.844E+02 -.325E+02 0.385E+02 -.898E+02 0.368E+02 -.193E+01 0.538E+01 -.431E+01 -.374E-05 0.424E-04 0.174E-04
-----------------------------------------------------------------------------------------------
0.310E+02 -.491E+02 -.343E+02 0.263E-12 0.171E-12 0.206E-12 -.310E+02 0.491E+02 0.343E+02 0.679E-03 -.132E-02 -.120E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72372 10.50462 5.10954 -0.011172 0.009293 -0.001025
8.28368 7.90140 4.37825 -0.001021 0.003412 0.005631
4.37694 9.07950 3.62886 0.001457 0.002078 -0.009152
19.16272 12.84362 7.07923 0.303041 0.043613 0.027024
16.42615 11.74068 7.32166 0.499437 -0.424204 -0.398495
17.58492 15.55147 7.07711 -0.010654 0.008364 0.005469
8.34332 9.76666 4.48482 -0.066413 -0.036768 -0.064820
5.32442 10.67333 3.89534 -0.013102 0.021898 0.000900
11.07909 10.75849 5.61624 -0.215176 -0.216883 -0.021556
13.66224 9.42865 5.54555 -0.219003 -0.414593 -0.176644
11.50166 8.39133 7.50686 0.014497 -0.042149 -0.094146
18.04536 11.57513 6.39299 -0.890894 -0.193288 0.748872
19.01787 14.55343 6.40156 0.135768 0.136127 0.016285
18.80954 8.47413 6.30665 0.094795 -0.205336 -0.071686
16.86260 6.45356 5.25182 -0.062652 -0.040578 0.000672
16.71326 7.36805 8.18349 -0.064761 0.036326 -0.058611
8.71814 10.42346 3.01446 0.016976 -0.013793 -0.002020
9.53349 10.17499 5.54862 -0.066302 0.103947 0.068319
6.05858 11.19561 2.48228 0.003701 -0.007151 0.018969
4.26195 11.89439 4.30054 0.017926 0.000668 -0.007536
17.79708 11.71352 4.76053 -0.056052 -0.238801 0.284535
18.50430 10.02666 6.71862 0.185432 0.463001 -0.009509
18.88514 14.32626 4.74814 -0.001815 -0.005369 -0.017107
20.44023 15.37886 6.64002 0.084583 0.155245 -0.048975
12.06991 9.46840 6.26285 0.338197 0.029988 -0.443465
10.64034 9.16605 8.77563 -0.035850 -0.099464 0.065367
13.99802 11.11670 5.40531 1.541904 0.277566 -0.086346
17.44664 7.43881 6.57864 -0.001123 0.011986 0.109472
17.77494 7.74645 9.47714 -0.160880 -0.016822 -0.044884
17.91011 5.19891 4.68920 0.030556 0.000602 -0.000335
6.37619 9.93206 5.98679 -0.001727 0.002420 -0.000038
6.96031 11.52131 5.47232 -0.003983 -0.010232 -0.007931
7.95436 10.82861 2.55414 -0.021326 0.008110 -0.013185
8.12873 7.44051 5.36521 -0.005033 -0.002878 0.008722
9.23488 7.51931 3.97719 0.000100 0.004129 -0.001151
7.48031 7.55929 3.70801 -0.000099 0.004149 -0.001572
3.58131 9.20409 2.87806 0.004574 -0.000851 0.003135
3.91109 8.72550 4.56210 -0.002041 0.003779 -0.001446
5.04900 8.28323 3.27516 -0.002618 -0.007511 -0.003009
5.50241 11.65353 1.83316 -0.018422 0.012997 -0.012063
3.41110 11.64749 4.69191 -0.017887 -0.017353 0.011683
11.56668 11.14447 4.27349 -0.125134 -0.013283 -0.097229
11.05493 11.92213 6.53977 0.016502 0.106939 0.058368
14.47085 8.46107 6.39224 -0.100334 0.370211 -0.237269
13.81503 9.03158 4.10642 -0.233623 -0.332861 0.098484
10.57013 7.41737 6.89124 -0.131058 -0.175013 0.042852
12.70229 7.72063 8.07750 -0.006731 -0.022876 0.034774
9.69398 9.49030 8.60775 -0.128059 0.051117 0.009540
11.12158 9.76982 9.43273 0.049559 0.091549 0.104697
14.94774 11.31006 5.00653 -0.884142 -0.067786 -0.109797
14.05891 11.53628 6.32776 -0.169138 0.320944 0.382270
18.95894 12.83720 8.16250 0.185678 0.022678 -0.016675
20.16198 12.45522 6.89539 0.717564 0.193598 0.099379
18.17881 12.53363 4.39731 0.031622 0.292151 -0.155773
16.30797 11.51457 8.38789 0.448872 0.419601 0.122413
16.09616 10.81822 6.86095 -1.237189 -0.410224 -0.284000
15.84896 12.60776 6.98844 -0.232873 -0.056663 0.104339
17.56165 16.56142 6.63598 0.016826 -0.038725 0.005347
17.64485 15.66470 8.17147 0.015367 -0.009835 -0.015758
16.62100 15.07254 6.85038 -0.002280 -0.015042 -0.005645
19.12141 15.07587 4.18024 -0.002379 0.021687 -0.049640
20.44950 16.07611 7.31144 0.017099 0.062787 0.019786
19.15180 8.38246 4.85511 0.013270 -0.033079 -0.023254
19.98333 8.07714 7.12997 0.055885 -0.067582 0.018312
15.60858 5.81424 5.74401 0.013074 -0.005772 -0.001462
16.61480 7.31155 4.06206 0.000375 0.021124 -0.032652
15.60317 8.36110 8.29730 0.070629 -0.040099 0.032409
16.18909 5.98225 8.35312 0.020059 -0.012969 0.001168
17.95865 8.71609 9.70625 0.036111 0.127349 0.046764
18.57691 7.16690 9.68188 0.239596 -0.136335 0.078408
18.64910 5.42263 4.02562 -0.017903 -0.019643 0.019888
18.19552 4.44270 5.30837 -0.000181 0.010378 -0.028392
-----------------------------------------------------------------------------------
total drift: -0.006115 -0.029217 -0.021833
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6185013957 eV
energy without entropy= -382.6699290526 energy(sigma->0) = -382.63564395
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.192
4 0.676 1.523 0.014 2.213
5 0.673 1.522 0.018 2.214
6 0.671 1.504 0.017 2.192
7 0.667 0.962 0.336 1.965
8 0.672 0.958 0.317 1.947
9 0.681 0.962 0.266 1.909
10 0.684 0.985 0.234 1.903
11 0.681 0.993 0.242 1.916
12 0.667 0.976 0.349 1.991
13 0.673 0.966 0.323 1.962
14 0.674 0.972 0.280 1.927
15 0.679 0.982 0.237 1.898
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.973 0.005 4.214
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.245 2.948 0.011 4.203
22 1.233 2.983 0.004 4.221
23 1.242 2.954 0.010 4.205
24 1.245 2.947 0.011 4.203
25 0.975 2.198 0.006 3.179
26 0.963 2.241 0.014 3.219
27 0.988 2.195 0.016 3.199
28 0.975 2.195 0.006 3.176
29 0.961 2.248 0.014 3.224
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.154
44 0.149 0.001 0.000 0.149
45 0.151 0.001 0.000 0.151
46 0.153 0.001 0.000 0.154
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.154 0.004 0.000 0.158
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.161
53 0.162 0.002 0.000 0.164
54 0.150 0.006 0.000 0.156
55 0.161 0.002 0.000 0.163
56 0.166 0.003 0.000 0.169
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.16 55.86 3.07 92.08
total amount of memory used by VASP MPI-rank0 563058. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8026. 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): 696.551
User time (sec): 628.368
System time (sec): 68.183
Elapsed time (sec): 698.360
Maximum memory used (kb): 1295268.
Average memory used (kb): N/A
Minor page faults: 384844
Major page faults: 0
Voluntary context switches: 12859