iterations/neb0_image07_iter6_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:28:48
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.360 0.531 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.464 0.517 0.412- 39 1.10 37 1.10 38 1.10 8 1.85
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.518 0.393 0.463- 55 1.09 57 1.10 56 1.10 12 1.85
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.574 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 22 1.65 21 1.65 5 1.85 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.514- 40 0.97 8 1.68
20 0.416 0.624 0.331- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.216 0.403 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.297- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 72 1.01 71 1.01 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.11
33 0.368 0.590 0.596- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.463 0.485 0.352- 3 1.10
39 0.465 0.483 0.470- 3 1.10
40 0.442 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.327 0.688- 10 1.49
45 0.203 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.499 0.425 0.418- 5 1.09
56 0.516 0.415 0.529- 5 1.10
57 0.501 0.345 0.465- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.496 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.476 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.49
66 0.618 0.561 0.659- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.599 0.582 0.268- 29 1.02
70 0.647 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.01
72 0.704 0.673 0.606- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360382340 0.530878130 0.423252840
0.372960420 0.421899960 0.569701410
0.464014330 0.516803540 0.412478100
0.581607690 0.351800910 0.308652860
0.518266800 0.392758980 0.462730860
0.504755280 0.252094930 0.267083530
0.341304830 0.497884060 0.534320380
0.415332440 0.573578700 0.418906790
0.236067730 0.481458960 0.556971470
0.180392600 0.398457780 0.680224290
0.232023450 0.332767890 0.524410780
0.576926470 0.385091180 0.425780420
0.565653910 0.262712470 0.290698450
0.643231680 0.505184250 0.459286950
0.634175090 0.613984580 0.596792920
0.603799950 0.639957870 0.407370120
0.344569180 0.558147260 0.609549300
0.288373950 0.475901110 0.526366010
0.417203810 0.617409750 0.514218140
0.415845230 0.624025150 0.331055930
0.605619750 0.336234710 0.493662810
0.599403500 0.460350140 0.430563000
0.580895540 0.224057060 0.384979280
0.595349210 0.225697770 0.210825760
0.216426840 0.402764970 0.588395060
0.233241260 0.345152130 0.410832260
0.132874050 0.446771930 0.673072760
0.627631440 0.586258120 0.486191830
0.614822010 0.620870830 0.297465290
0.687024490 0.633706880 0.632908940
0.359909310 0.490441510 0.373198910
0.335434080 0.568022730 0.401244350
0.368356280 0.590294010 0.596493660
0.369632020 0.380903240 0.521197200
0.360285890 0.403840220 0.634197130
0.408676990 0.432877480 0.577987250
0.496323910 0.543051660 0.412123990
0.462973180 0.485392190 0.352103110
0.464938540 0.482804500 0.469889990
0.442442840 0.646731030 0.524403820
0.444249270 0.632730920 0.302557760
0.230290370 0.527147010 0.634963730
0.210555480 0.508051590 0.479255500
0.167502900 0.326734580 0.688386740
0.203427160 0.422776470 0.762144430
0.277946720 0.311078450 0.549355270
0.198895520 0.279356150 0.544742720
0.259680370 0.369141060 0.382903270
0.204769360 0.355807750 0.376847540
0.132690270 0.494369330 0.696845280
0.110210320 0.440821240 0.623304790
0.562189690 0.383549400 0.262651770
0.616934310 0.356929780 0.289033580
0.603909990 0.289139830 0.476166570
0.499485510 0.425070100 0.417749520
0.516439060 0.415306810 0.529360630
0.500848160 0.344664910 0.464754700
0.495424320 0.198989240 0.262439980
0.495512340 0.276254170 0.203706710
0.484333820 0.274990120 0.319834990
0.583607280 0.175728160 0.382741670
0.582161610 0.221684760 0.152098640
0.665215000 0.476432940 0.539940460
0.674926700 0.504820230 0.382630150
0.606653320 0.676080030 0.603397250
0.617803610 0.560938660 0.658551600
0.554045940 0.639066540 0.414977230
0.620745680 0.708771420 0.425464150
0.598523950 0.582122980 0.267635120
0.646553120 0.624229150 0.273386020
0.708286320 0.596597580 0.650826290
0.703866190 0.672724360 0.605844290
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)
0.36038234 0.53087813 0.42325284
0.37296042 0.42189996 0.56970141
0.46401433 0.51680354 0.41247810
0.58160769 0.35180091 0.30865286
0.51826680 0.39275898 0.46273086
0.50475528 0.25209493 0.26708353
0.34130483 0.49788406 0.53432038
0.41533244 0.57357870 0.41890679
0.23606773 0.48145896 0.55697147
0.18039260 0.39845778 0.68022429
0.23202345 0.33276789 0.52441078
0.57692647 0.38509118 0.42578042
0.56565391 0.26271247 0.29069845
0.64323168 0.50518425 0.45928695
0.63417509 0.61398458 0.59679292
0.60379995 0.63995787 0.40737012
0.34456918 0.55814726 0.60954930
0.28837395 0.47590111 0.52636601
0.41720381 0.61740975 0.51421814
0.41584523 0.62402515 0.33105593
0.60561975 0.33623471 0.49366281
0.59940350 0.46035014 0.43056300
0.58089554 0.22405706 0.38497928
0.59534921 0.22569777 0.21082576
0.21642684 0.40276497 0.58839506
0.23324126 0.34515213 0.41083226
0.13287405 0.44677193 0.67307276
0.62763144 0.58625812 0.48619183
0.61482201 0.62087083 0.29746529
0.68702449 0.63370688 0.63290894
0.35990931 0.49044151 0.37319891
0.33543408 0.56802273 0.40124435
0.36835628 0.59029401 0.59649366
0.36963202 0.38090324 0.52119720
0.36028589 0.40384022 0.63419713
0.40867699 0.43287748 0.57798725
0.49632391 0.54305166 0.41212399
0.46297318 0.48539219 0.35210311
0.46493854 0.48280450 0.46988999
0.44244284 0.64673103 0.52440382
0.44424927 0.63273092 0.30255776
0.23029037 0.52714701 0.63496373
0.21055548 0.50805159 0.47925550
0.16750290 0.32673458 0.68838674
0.20342716 0.42277647 0.76214443
0.27794672 0.31107845 0.54935527
0.19889552 0.27935615 0.54474272
0.25968037 0.36914106 0.38290327
0.20476936 0.35580775 0.37684754
0.13269027 0.49436933 0.69684528
0.11021032 0.44082124 0.62330479
0.56218969 0.38354940 0.26265177
0.61693431 0.35692978 0.28903358
0.60390999 0.28913983 0.47616657
0.49948551 0.42507010 0.41774952
0.51643906 0.41530681 0.52936063
0.50084816 0.34466491 0.46475470
0.49542432 0.19898924 0.26243998
0.49551234 0.27625417 0.20370671
0.48433382 0.27499012 0.31983499
0.58360728 0.17572816 0.38274167
0.58216161 0.22168476 0.15209864
0.66521500 0.47643294 0.53994046
0.67492670 0.50482023 0.38263015
0.60665332 0.67608003 0.60339725
0.61780361 0.56093866 0.65855160
0.55404594 0.63906654 0.41497723
0.62074568 0.70877142 0.42546415
0.59852395 0.58212298 0.26763512
0.64655312 0.62422915 0.27338602
0.70828632 0.59659758 0.65082629
0.70386619 0.67272436 0.60584429
position of ions in cartesian coordinates (Angst):
10.81147020 10.61756260 6.34879260
11.18881260 8.43799920 8.54552115
13.92042990 10.33607080 6.18717150
17.44823070 7.03601820 4.62979290
15.54800400 7.85517960 6.94096290
15.14265840 5.04189860 4.00625295
10.23914490 9.95768120 8.01480570
12.45997320 11.47157400 6.28360185
7.08203190 9.62917920 8.35457205
5.41177800 7.96915560 10.20336435
6.96070350 6.65535780 7.86616170
17.30779410 7.70182360 6.38670630
16.96961730 5.25424940 4.36047675
19.29695040 10.10368500 6.88930425
19.02525270 12.27969160 8.95189380
18.11399850 12.79915740 6.11055180
10.33707540 11.16294520 9.14323950
8.65121850 9.51802220 7.89549015
12.51611430 12.34819500 7.71327210
12.47535690 12.48050300 4.96583895
18.16859250 6.72469420 7.40494215
17.98210500 9.20700280 6.45844500
17.42686620 4.48114120 5.77468920
17.86047630 4.51395540 3.16238640
6.49280520 8.05529940 8.82592590
6.99723780 6.90304260 6.16248390
3.98622150 8.93543860 10.09609140
18.82894320 11.72516240 7.29287745
18.44466030 12.41741660 4.46197935
20.61073470 12.67413760 9.49363410
10.79727930 9.80883020 5.59798365
10.06302240 11.36045460 6.01866525
11.05068840 11.80588020 8.94740490
11.08896060 7.61806480 7.81795800
10.80857670 8.07680440 9.51295695
12.26030970 8.65754960 8.66980875
14.88971730 10.86103320 6.18185985
13.88919540 9.70784380 5.28154665
13.94815620 9.65609000 7.04834985
13.27328520 12.93462060 7.86605730
13.32747810 12.65461840 4.53836640
6.90871110 10.54294020 9.52445595
6.31666440 10.16103180 7.18883250
5.02508700 6.53469160 10.32580110
6.10281480 8.45552940 11.43216645
8.33840160 6.22156900 8.24032905
5.96686560 5.58712300 8.17114080
7.79041110 7.38282120 5.74354905
6.14308080 7.11615500 5.65271310
3.98070810 9.88738660 10.45267920
3.30630960 8.81642480 9.34957185
16.86569070 7.67098800 3.93977655
18.50802930 7.13859560 4.33550370
18.11729970 5.78279660 7.14249855
14.98456530 8.50140200 6.26624280
15.49317180 8.30613620 7.94040945
15.02544480 6.89329820 6.97132050
14.86272960 3.97978480 3.93659970
14.86537020 5.52508340 3.05560065
14.53001460 5.49980240 4.79752485
17.50821840 3.51456320 5.74112505
17.46484830 4.43369520 2.28147960
19.95645000 9.52865880 8.09910690
20.24780100 10.09640460 5.73945225
18.19959960 13.52160060 9.05095875
18.53410830 11.21877320 9.87827400
16.62137820 12.78133080 6.22465845
18.62237040 14.17542840 6.38196225
17.95571850 11.64245960 4.01452680
19.39659360 12.48458300 4.10079030
21.24858960 11.93195160 9.76239435
21.11598570 13.45448720 9.08766435
--------------------------------------------------------------------------------------------------------
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 1508495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8017. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2416
Maximum index for augmentation-charges 4244 (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 : 322
total energy-change (2. order) : 0.1508022E+04 (-0.4356590E+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 = 15519.79619938
-Hartree energ DENC = -21034.77674531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20179533
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00563985
eigenvalues EBANDS = -1047.04345247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.02210926 eV
energy without entropy = 1508.02774911 energy(sigma->0) = 1508.02398921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258451E+04 (-0.1183513E+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 = 15519.79619938
-Hartree energ DENC = -21034.77674531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20179533
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05003194
eigenvalues EBANDS = -2305.55035820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.57087533 eV
energy without entropy = 249.52084339 energy(sigma->0) = 249.55419801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6054549E+03 (-0.6015007E+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 = 15519.79619938
-Hartree energ DENC = -21034.77674531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20179533
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03437645
eigenvalues EBANDS = -2910.98958947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.88401143 eV
energy without entropy = -355.91838788 energy(sigma->0) = -355.89547025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7706018E+02 (-0.7673555E+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 = 15519.79619938
-Hartree energ DENC = -21034.77674531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20179533
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03039588
eigenvalues EBANDS = -2988.04579022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.94419276 eV
energy without entropy = -432.97458864 energy(sigma->0) = -432.95432472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1807847E+01 (-0.1804829E+01)
number of electron 183.9999968 magnetization
augmentation part 8.2895659 magnetization
Broyden mixing:
rms(total) = 0.42679E+01 rms(broyden)= 0.42654E+01
rms(prec ) = 0.44276E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21034.77674531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.20179533
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03057461
eigenvalues EBANDS = -2989.85381594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.75203974 eV
energy without entropy = -434.78261435 energy(sigma->0) = -434.76223128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4601444E+02 (-0.1489996E+02)
number of electron 183.9999969 magnetization
augmentation part 6.4036992 magnetization
Broyden mixing:
rms(total) = 0.20858E+01 rms(broyden)= 0.20850E+01
rms(prec ) = 0.21238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21460.89166882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.49233563
PAW double counting = 10143.25880575 -9997.77722829
entropy T*S EENTRO = 0.04382341
eigenvalues EBANDS = -2537.90156933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.73759668 eV
energy without entropy = -388.78142008 energy(sigma->0) = -388.75220448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3511859E+01 (-0.1281971E+01)
number of electron 183.9999969 magnetization
augmentation part 6.1049044 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
1.2916 1.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21602.34971869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.74775562
PAW double counting = 15085.04316797 -14940.29917547
entropy T*S EENTRO = 0.04507613
eigenvalues EBANDS = -2400.45074866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.22573812 eV
energy without entropy = -385.27081425 energy(sigma->0) = -385.24076350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1415162E+01 (-0.2712515E+00)
number of electron 183.9999968 magnetization
augmentation part 6.2023626 magnetization
Broyden mixing:
rms(total) = 0.42934E+00 rms(broyden)= 0.42927E+00
rms(prec ) = 0.44767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.2602 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21672.47361916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.69301636
PAW double counting = 17328.30378817 -17183.77063656
entropy T*S EENTRO = 0.01746651
eigenvalues EBANDS = -2332.61849594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.81057563 eV
energy without entropy = -383.82804215 energy(sigma->0) = -383.81639780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5671570E+00 (-0.6145262E-01)
number of electron 183.9999967 magnetization
augmentation part 6.1731175 magnetization
Broyden mixing:
rms(total) = 0.10453E+00 rms(broyden)= 0.10443E+00
rms(prec ) = 0.12389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4080
2.2688 1.0400 1.0400 1.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21752.32945473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82948722
PAW double counting = 18996.97222592 -18852.74279219
entropy T*S EENTRO = 0.03604057
eigenvalues EBANDS = -2256.04683039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24341863 eV
energy without entropy = -383.27945919 energy(sigma->0) = -383.25543215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4195887E-01 (-0.4401453E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1595023 magnetization
Broyden mixing:
rms(total) = 0.11744E+00 rms(broyden)= 0.11716E+00
rms(prec ) = 0.13472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
2.2738 1.3001 1.0133 1.0133 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21775.45389813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46183492
PAW double counting = 19075.16709547 -18930.88997363
entropy T*S EENTRO = 0.03721722
eigenvalues EBANDS = -2233.56164059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20145975 eV
energy without entropy = -383.23867698 energy(sigma->0) = -383.21386550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2717770E-01 (-0.1763257E-01)
number of electron 183.9999968 magnetization
augmentation part 6.1587277 magnetization
Broyden mixing:
rms(total) = 0.74565E-01 rms(broyden)= 0.74290E-01
rms(prec ) = 0.87911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
2.2757 1.3104 0.9565 0.9565 0.7570 0.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21779.58049317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54586931
PAW double counting = 19079.60253545 -18935.30859994
entropy T*S EENTRO = 0.04232095
eigenvalues EBANDS = -2229.51381964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17428205 eV
energy without entropy = -383.21660301 energy(sigma->0) = -383.18838904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8503583E-02 (-0.5719029E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1584520 magnetization
Broyden mixing:
rms(total) = 0.56191E-01 rms(broyden)= 0.56104E-01
rms(prec ) = 0.70458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
2.1249 2.1249 1.0996 1.0996 0.6849 0.6849 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21786.61021030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68035566
PAW double counting = 19080.45198273 -18936.13131709
entropy T*S EENTRO = 0.04160082
eigenvalues EBANDS = -2222.63609527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16577847 eV
energy without entropy = -383.20737930 energy(sigma->0) = -383.17964541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1390472E-01 (-0.1033195E-01)
number of electron 183.9999968 magnetization
augmentation part 6.1595382 magnetization
Broyden mixing:
rms(total) = 0.58963E-01 rms(broyden)= 0.58742E-01
rms(prec ) = 0.69238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
2.3484 2.3484 1.1291 1.1291 0.8373 0.8373 0.3750 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21805.10976517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98301769
PAW double counting = 19044.82355473 -18900.43254219
entropy T*S EENTRO = 0.04132245
eigenvalues EBANDS = -2204.49536624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15187375 eV
energy without entropy = -383.19319619 energy(sigma->0) = -383.16564790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.7998340E-02 (-0.5327385E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1576913 magnetization
Broyden mixing:
rms(total) = 0.21631E-01 rms(broyden)= 0.21414E-01
rms(prec ) = 0.31946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
2.6974 2.6974 1.0522 1.0522 0.9089 0.9089 0.6366 0.4543 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21816.07043228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19074574
PAW double counting = 19046.80316898 -18902.39286325
entropy T*S EENTRO = 0.04034771
eigenvalues EBANDS = -2193.75274728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14387541 eV
energy without entropy = -383.18422311 energy(sigma->0) = -383.15732464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2171307E-02 (-0.8780850E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1555588 magnetization
Broyden mixing:
rms(total) = 0.19827E-01 rms(broyden)= 0.19801E-01
rms(prec ) = 0.26403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
3.0430 2.5450 1.0438 1.0438 1.1446 1.1446 1.0006 0.4775 0.4775 0.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21827.71152722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37673251
PAW double counting = 19032.07640939 -18887.64564649
entropy T*S EENTRO = 0.04020193
eigenvalues EBANDS = -2182.32012180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14604671 eV
energy without entropy = -383.18624864 energy(sigma->0) = -383.15944736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9610545E-02 (-0.3794475E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1540350 magnetization
Broyden mixing:
rms(total) = 0.13476E-01 rms(broyden)= 0.13472E-01
rms(prec ) = 0.18813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
3.6016 2.4973 1.4374 1.4374 1.0343 1.0343 1.0072 1.0072 0.4960 0.4960
0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21835.06523337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44737435
PAW double counting = 19020.18899241 -18875.75352832
entropy T*S EENTRO = 0.03975675
eigenvalues EBANDS = -2175.05092406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15565726 eV
energy without entropy = -383.19541401 energy(sigma->0) = -383.16890951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1410758E-01 (-0.3470446E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1533432 magnetization
Broyden mixing:
rms(total) = 0.68362E-02 rms(broyden)= 0.68211E-02
rms(prec ) = 0.10082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
4.5082 2.4981 2.3323 0.9974 0.9974 1.0878 1.0878 1.0703 0.8811 0.4932
0.4932 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21844.70977384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52507067
PAW double counting = 19004.51646332 -18860.07581071
entropy T*S EENTRO = 0.03976126
eigenvalues EBANDS = -2165.50338052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16976484 eV
energy without entropy = -383.20952610 energy(sigma->0) = -383.18301859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8376784E-02 (-0.2174121E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1529813 magnetization
Broyden mixing:
rms(total) = 0.79105E-02 rms(broyden)= 0.79014E-02
rms(prec ) = 0.93105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
4.7021 2.4604 2.3679 1.1114 1.1114 1.1240 1.1240 1.0503 0.8138 0.8138
0.4893 0.4893 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21849.57313165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55527799
PAW double counting = 18999.34496659 -18854.90418671
entropy T*S EENTRO = 0.03946617
eigenvalues EBANDS = -2160.67843899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17814162 eV
energy without entropy = -383.21760779 energy(sigma->0) = -383.19129701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.6934041E-02 (-0.6259697E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1529904 magnetization
Broyden mixing:
rms(total) = 0.54934E-02 rms(broyden)= 0.54903E-02
rms(prec ) = 0.66521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
5.3652 2.5102 2.5102 1.4371 1.4371 1.0987 1.0987 1.1161 0.9038 0.9038
0.8659 0.4909 0.4909 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21851.13429178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55440171
PAW double counting = 19002.22410562 -18857.78265289
entropy T*S EENTRO = 0.03955957
eigenvalues EBANDS = -2159.12410287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18507566 eV
energy without entropy = -383.22463523 energy(sigma->0) = -383.19826218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7524299E-02 (-0.4880460E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1530882 magnetization
Broyden mixing:
rms(total) = 0.28714E-02 rms(broyden)= 0.28699E-02
rms(prec ) = 0.36411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
6.6535 2.9350 2.3314 1.9394 1.2413 1.2413 1.1001 1.1001 0.8807 0.8807
0.9284 0.9284 0.4906 0.4906 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21853.08472829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55382711
PAW double counting = 19006.41124382 -18861.96835116
entropy T*S EENTRO = 0.03957766
eigenvalues EBANDS = -2157.18207408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19259996 eV
energy without entropy = -383.23217762 energy(sigma->0) = -383.20579251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4100063E-02 (-0.1870099E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1532623 magnetization
Broyden mixing:
rms(total) = 0.20861E-02 rms(broyden)= 0.20838E-02
rms(prec ) = 0.25230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
6.9044 3.1013 2.3425 2.0348 1.2749 1.2749 1.1946 1.1946 0.9263 0.9263
0.9417 0.9417 0.8916 0.4906 0.4906 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21853.97465356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54790660
PAW double counting = 19006.06598907 -18861.62179768
entropy T*S EENTRO = 0.03956477
eigenvalues EBANDS = -2156.29161420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19670002 eV
energy without entropy = -383.23626479 energy(sigma->0) = -383.20988828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2716039E-02 (-0.1523527E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1531270 magnetization
Broyden mixing:
rms(total) = 0.14507E-02 rms(broyden)= 0.14473E-02
rms(prec ) = 0.17557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
7.3907 3.5724 2.2261 2.2261 1.4777 1.4777 1.2289 0.8917 0.8917 1.0270
1.0270 1.1121 0.9899 0.8590 0.4906 0.4906 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21854.17348750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54444061
PAW double counting = 19007.59623608 -18863.15224159
entropy T*S EENTRO = 0.03955339
eigenvalues EBANDS = -2156.09182202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19941606 eV
energy without entropy = -383.23896945 energy(sigma->0) = -383.21260052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1747742E-02 (-0.7726510E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1529795 magnetization
Broyden mixing:
rms(total) = 0.78250E-03 rms(broyden)= 0.78197E-03
rms(prec ) = 0.98873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
7.8331 4.0613 2.3311 2.3311 1.5235 1.5235 1.2090 1.2090 0.9244 0.9244
1.0079 1.0079 0.9990 0.9990 0.8935 0.4906 0.4906 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21854.33634880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54135494
PAW double counting = 19008.09206424 -18863.64820157
entropy T*S EENTRO = 0.03956474
eigenvalues EBANDS = -2155.92750234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20116380 eV
energy without entropy = -383.24072855 energy(sigma->0) = -383.21435205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9671990E-03 (-0.4408570E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1530145 magnetization
Broyden mixing:
rms(total) = 0.65259E-03 rms(broyden)= 0.65202E-03
rms(prec ) = 0.77015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
8.1728 4.4551 2.4173 2.4173 1.8959 1.4761 1.4761 1.2093 1.2093 1.0330
1.0330 0.8961 0.8961 0.9475 0.9475 0.8658 0.4906 0.4906 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21854.36053322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53895427
PAW double counting = 19008.32228661 -18863.87826615
entropy T*S EENTRO = 0.03954240
eigenvalues EBANDS = -2155.90201989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20213100 eV
energy without entropy = -383.24167340 energy(sigma->0) = -383.21531180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4463216E-03 (-0.2111798E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1530478 magnetization
Broyden mixing:
rms(total) = 0.45205E-03 rms(broyden)= 0.45048E-03
rms(prec ) = 0.52296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7396
8.4725 4.9373 2.6269 2.6269 1.6691 1.5073 1.5073 0.9194 0.9194 1.2107
1.2107 1.0223 1.0223 1.0891 1.0891 0.3375 0.4906 0.4906 0.8539 0.7896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21854.36315825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53831185
PAW double counting = 19008.28133424 -18863.83724838
entropy T*S EENTRO = 0.03956241
eigenvalues EBANDS = -2155.89928418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20257732 eV
energy without entropy = -383.24213974 energy(sigma->0) = -383.21576479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1927835E-03 (-0.7716193E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1530314 magnetization
Broyden mixing:
rms(total) = 0.36810E-03 rms(broyden)= 0.36799E-03
rms(prec ) = 0.41104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7639
8.6303 5.2058 2.9538 2.5443 1.9406 1.5784 1.5784 1.3561 1.1858 1.1858
1.0649 1.0649 0.9030 0.9030 0.3375 0.4906 0.4906 0.9581 0.9581 0.9050
0.8076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21854.36294824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53800604
PAW double counting = 19008.07451105 -18863.63046456
entropy T*S EENTRO = 0.03955695
eigenvalues EBANDS = -2155.89933633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20277011 eV
energy without entropy = -383.24232706 energy(sigma->0) = -383.21595576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9937645E-04 (-0.5122521E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1529924 magnetization
Broyden mixing:
rms(total) = 0.19847E-03 rms(broyden)= 0.19821E-03
rms(prec ) = 0.23430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7384
8.5821 5.3948 2.7920 2.6558 1.7808 1.7808 1.5593 1.5593 0.9125 0.9125
1.0395 1.0395 1.1191 1.1191 0.3375 0.4906 0.4906 1.0669 0.9996 0.8967
0.8967 0.8193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21854.36620225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53822568
PAW double counting = 19007.88103706 -18863.43709340
entropy T*S EENTRO = 0.03955188
eigenvalues EBANDS = -2155.89629343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20286948 eV
energy without entropy = -383.24242136 energy(sigma->0) = -383.21605344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3883492E-04 (-0.1898390E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1529902 magnetization
Broyden mixing:
rms(total) = 0.19889E-03 rms(broyden)= 0.19882E-03
rms(prec ) = 0.22277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7630
8.6904 5.5182 3.0381 2.4911 2.1793 2.1793 1.5073 1.5073 1.1869 1.1869
1.2497 0.3375 0.4906 0.4906 0.9043 0.9043 1.0562 1.0562 1.0000 1.0000
0.8937 0.8937 0.7872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21854.36371983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53810243
PAW double counting = 19007.82940300 -18863.38550353
entropy T*S EENTRO = 0.03954851
eigenvalues EBANDS = -2155.89864388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20290832 eV
energy without entropy = -383.24245682 energy(sigma->0) = -383.21609115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4350467E-04 (-0.1499578E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1529972 magnetization
Broyden mixing:
rms(total) = 0.11684E-03 rms(broyden)= 0.11654E-03
rms(prec ) = 0.13375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7929
8.8339 5.7843 3.5245 2.4782 2.4782 1.6172 1.6172 1.7726 1.4504 1.4504
0.3375 0.4906 0.4906 0.9075 0.9075 1.0579 1.0579 1.0902 1.0902 0.9612
0.9612 0.9789 0.8895 0.8020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21854.36709352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53815854
PAW double counting = 19007.69574792 -18863.25184299
entropy T*S EENTRO = 0.03954617
eigenvalues EBANDS = -2155.89537291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20295182 eV
energy without entropy = -383.24249799 energy(sigma->0) = -383.21613388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2614058E-04 (-0.1664638E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1530244 magnetization
Broyden mixing:
rms(total) = 0.14936E-03 rms(broyden)= 0.14927E-03
rms(prec ) = 0.15889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7654
8.8661 5.8807 3.6576 2.4338 2.4338 1.3420 1.3420 1.6490 1.6490 1.6163
1.2794 1.2794 0.3375 0.4906 0.4906 0.9047 0.9047 1.0292 1.0292 1.0294
1.0294 0.9648 0.8603 0.8603 0.7760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21854.36277699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53801446
PAW double counting = 19007.57718722 -18863.13324102
entropy T*S EENTRO = 0.03954302
eigenvalues EBANDS = -2155.89960963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20297796 eV
energy without entropy = -383.24252098 energy(sigma->0) = -383.21615897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4732094E-05 (-0.4346330E-07)
number of electron 183.9999968 magnetization
augmentation part 6.1530244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.79619938
-Hartree energ DENC = -21854.36326966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53814464
PAW double counting = 19007.64903888 -18863.20510330
entropy T*S EENTRO = 0.03954159
eigenvalues EBANDS = -2155.89923983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20298270 eV
energy without entropy = -383.24252429 energy(sigma->0) = -383.21616323
--------------------------------------------------------------------------------------------------------
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 -57.6106 2 -57.5430 3 -57.8849 4 -57.7040 5 -57.4859
6 -58.0397 7 -93.1862 8 -93.4187 9 -93.2924 10 -93.0130
11 -92.9668 12 -93.2028 13 -93.6000 14 -93.3127 15 -93.0536
16 -93.1953 17 -79.4873 18 -79.9251 19 -80.4019 20 -80.1329
21 -79.5235 22 -79.9340 23 -80.5074 24 -80.2924 25 -72.1798
26 -72.3609 27 -72.5049 28 -72.1725 29 -72.6695 30 -72.3952
31 -41.7210 32 -41.6393 33 -43.5380 34 -41.3564 35 -41.3006
36 -41.3839 37 -41.7549 38 -41.8537 39 -41.7754 40 -44.7509
41 -44.5714 42 -40.0494 43 -39.9480 44 -40.0133 45 -40.0109
46 -39.9228 47 -39.9992 48 -43.0738 49 -43.0900 50 -43.1984
51 -43.2160 52 -41.8370 53 -41.7347 54 -43.6175 55 -41.5708
56 -41.4592 57 -41.4911 58 -41.8209 59 -41.8763 60 -41.8120
61 -44.8208 62 -44.7285 63 -40.0832 64 -40.0398 65 -40.1150
66 -40.0806 67 -40.1684 68 -40.1763 69 -43.3466 70 -43.3159
71 -43.1510 72 -43.1699
E-fermi : -5.3531 XC(G=0): -1.0318 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0707 2.00000
2 -24.9198 2.00000
3 -24.5088 2.00000
4 -24.4100 2.00000
5 -24.2540 2.00000
6 -24.2180 2.00000
7 -23.7242 2.00000
8 -23.6943 2.00000
9 -20.8382 2.00000
10 -20.6898 2.00000
11 -20.5762 2.00000
12 -20.5052 2.00000
13 -19.8194 2.00000
14 -19.7399 2.00000
15 -17.4676 2.00000
16 -17.2928 2.00000
17 -16.9458 2.00000
18 -16.7247 2.00000
19 -16.4488 2.00000
20 -16.3011 2.00000
21 -13.7567 2.00000
22 -13.7387 2.00000
23 -13.4693 2.00000
24 -13.3400 2.00000
25 -13.0353 2.00000
26 -12.9789 2.00000
27 -12.5435 2.00000
28 -12.4238 2.00000
29 -12.4151 2.00000
30 -12.3419 2.00000
31 -11.8289 2.00000
32 -11.7669 2.00000
33 -11.7245 2.00000
34 -11.6159 2.00000
35 -11.5634 2.00000
36 -11.4843 2.00000
37 -10.7372 2.00000
38 -10.6559 2.00000
39 -10.4360 2.00000
40 -10.3242 2.00000
41 -10.1189 2.00000
42 -10.0494 2.00000
43 -9.8963 2.00000
44 -9.8500 2.00000
45 -9.8171 2.00000
46 -9.8110 2.00000
47 -9.7515 2.00000
48 -9.6731 2.00000
49 -9.5231 2.00000
50 -9.4906 2.00000
51 -9.4137 2.00000
52 -9.3652 2.00000
53 -9.2347 2.00000
54 -9.1852 2.00000
55 -9.1282 2.00000
56 -9.0864 2.00000
57 -8.8576 2.00000
58 -8.8191 2.00000
59 -8.7641 2.00000
60 -8.6677 2.00000
61 -8.6364 2.00000
62 -8.4670 2.00000
63 -8.3310 2.00000
64 -8.2656 2.00000
65 -8.2400 2.00000
66 -8.1525 2.00000
67 -8.0482 2.00000
68 -7.9808 2.00000
69 -7.8542 2.00000
70 -7.7948 2.00000
71 -7.7491 2.00000
72 -7.5701 2.00000
73 -7.4918 2.00000
74 -7.4116 2.00000
75 -7.3207 2.00000
76 -7.2604 2.00000
77 -7.2197 2.00000
78 -7.1576 2.00000
79 -7.0624 2.00000
80 -7.0259 2.00000
81 -6.8821 2.00000
82 -6.8361 2.00000
83 -6.7419 2.00000
84 -6.5696 2.00000
85 -6.2865 2.00000
86 -6.2656 2.00000
87 -6.0462 2.00001
88 -5.9958 2.00005
89 -5.8435 2.00287
90 -5.5792 2.06781
91 -5.5393 2.03281
92 -5.4867 1.89645
93 -0.9573 -0.00000
94 -0.6965 -0.00000
95 -0.5849 -0.00000
96 -0.4727 -0.00000
97 -0.3003 -0.00000
98 -0.2748 -0.00000
99 -0.1115 -0.00000
100 -0.0275 0.00000
101 0.0397 0.00000
102 0.1776 0.00000
103 0.2092 0.00000
104 0.2359 0.00000
105 0.2914 0.00000
106 0.3461 0.00000
107 0.4075 0.00000
108 0.4219 0.00000
109 0.4849 0.00000
110 0.5147 0.00000
111 0.5332 0.00000
112 0.5695 0.00000
113 0.6236 0.00000
114 0.6686 0.00000
115 0.7080 0.00000
116 0.7211 0.00000
117 0.7442 0.00000
118 0.7749 0.00000
119 0.8175 0.00000
120 0.8494 0.00000
121 0.8662 0.00000
122 0.8859 0.00000
123 0.9090 0.00000
124 0.9287 0.00000
125 0.9799 0.00000
126 1.0253 0.00000
127 1.0541 0.00000
128 1.0709 0.00000
129 1.0900 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.441 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.276 -3.086 0.020 -0.193 -0.114 0.003 -0.030 -0.018
-3.086 1.335 -0.014 0.155 0.084 -0.001 0.017 0.010
0.020 -0.014 1.592 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.114 0.084 0.004 -0.007 1.596 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3104.21442 5749.76343 6665.80604 1162.48031 1096.61601 -995.24520
Hartree 5162.26066 7777.15637 8914.93283 945.83970 933.18253 -948.51050
E(xc) -724.41004 -723.86210 -724.49800 0.60136 0.39942 0.02178
Local -10246.98936-15489.28553-17585.81126 -2066.26128 -2016.41809 1956.12611
n-local -63.25291 -63.89331 -66.33197 0.39767 0.54062 0.89108
augment 10.05138 9.31904 11.89947 -2.15070 -0.58739 -0.49295
Kinetic 2735.93916 2719.66178 2760.13416 -42.88035 -14.15406 -12.38504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4239478 -8.3775851 -11.1059926 -1.9732872 -0.4209512 0.4052777
in kB -1.6776484 -1.4913752 -1.9770855 -0.3512840 -0.0749376 0.0721474
external PRESSURE = -1.7153697 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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-.225E+02 0.128E+03 -.135E+02 0.233E+02 -.136E+03 0.134E+02 -.785E+00 0.826E+01 0.885E-01 -.486E-05 -.156E-04 0.438E-04
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.318E+01 0.811E+00 0.764E+01 -.254E-04 0.272E-04 -.125E-04
-.581E+02 0.212E+02 -.400E+02 0.595E+02 -.224E+02 0.425E+02 -.136E+01 0.126E+01 -.249E+01 -.398E-04 0.487E-04 -.996E-05
-.706E+02 0.162E+01 0.335E+02 0.726E+02 -.164E+01 -.359E+02 -.197E+01 0.193E-01 0.237E+01 -.505E-04 0.476E-04 0.393E-04
0.111E+02 -.523E+02 -.265E+02 -.127E+02 0.549E+02 0.268E+02 0.168E+01 -.254E+01 -.271E+00 0.271E-04 -.563E-04 -.447E-04
0.403E+00 0.132E+02 -.524E+02 -.143E+01 -.154E+02 0.543E+02 0.103E+01 0.218E+01 -.194E+01 0.129E-04 0.141E-04 -.518E-04
0.251E+02 -.371E+02 0.156E+01 -.281E+02 0.371E+02 -.133E+01 0.298E+01 0.102E-01 -.237E+00 0.374E-04 -.130E-04 0.130E-04
-.230E+02 -.653E+02 0.696E+00 0.240E+02 0.682E+02 -.160E+00 -.103E+01 -.286E+01 -.546E+00 -.157E-04 -.698E-04 0.122E-04
0.179E+02 0.318E+02 0.663E+02 -.213E+02 -.371E+02 -.694E+02 0.348E+01 0.536E+01 0.319E+01 -.828E-04 -.108E-03 -.422E-04
-.898E+02 -.252E+02 0.532E+02 0.963E+02 0.258E+02 -.558E+02 -.663E+01 -.556E+00 0.258E+01 0.104E-03 -.189E-05 -.140E-04
-.791E+02 0.416E+02 -.382E+02 0.837E+02 -.469E+02 0.403E+02 -.453E+01 0.528E+01 -.203E+01 -.217E-03 0.161E-03 -.985E-04
-.678E+02 -.734E+02 0.137E+02 0.715E+02 0.791E+02 -.166E+02 -.359E+01 -.563E+01 0.281E+01 -.190E-03 -.227E-03 0.666E-04
-----------------------------------------------------------------------------------------------
-.424E+02 0.219E+02 0.928E+02 -.853E-13 0.384E-12 -.618E-12 0.424E+02 -.219E+02 -.928E+02 0.361E-02 0.122E-02 0.175E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81147 10.61756 6.34879 -0.044030 0.011356 -0.001756
11.18881 8.43800 8.54552 0.000186 0.001151 -0.001366
13.92043 10.33607 6.18717 -0.003671 0.117552 -0.019353
17.44823 7.03602 4.62979 0.008191 0.001218 -0.012886
15.54800 7.85518 6.94096 0.039781 -0.185687 -0.050302
15.14266 5.04190 4.00625 0.000873 0.005926 -0.001514
10.23914 9.95768 8.01481 -0.025889 -0.012916 -0.000256
12.45997 11.47157 6.28360 -0.096694 0.130096 -0.034638
7.08203 9.62918 8.35457 -0.031709 0.004854 0.005018
5.41178 7.96916 10.20336 0.003675 -0.004985 -0.000969
6.96070 6.65536 7.86616 -0.003620 -0.002236 0.000045
17.30779 7.70182 6.38671 0.171308 -0.103608 0.001556
16.96962 5.25425 4.36048 -0.000186 -0.002232 0.000928
19.29695 10.10368 6.88930 -0.060182 -0.039594 -0.014028
19.02525 12.27969 8.95189 0.024706 -0.003637 0.011428
18.11400 12.79916 6.11055 -0.018859 0.006329 0.005417
10.33708 11.16295 9.14324 0.006753 0.010171 0.002242
8.65122 9.51802 7.89549 0.057136 0.007782 -0.006156
12.51611 12.34820 7.71327 -0.050755 0.042153 0.050390
12.47536 12.48050 4.96584 -0.103601 0.120807 -0.082504
18.16859 6.72469 7.40494 0.136507 -0.037775 0.022922
17.98211 9.20700 6.45844 0.034682 0.042735 0.009675
17.42687 4.48114 5.77469 -0.014597 0.016557 -0.004609
17.86048 4.51396 3.16239 0.000907 -0.000499 0.002945
6.49281 8.05530 8.82593 -0.000316 -0.004128 -0.000527
6.99724 6.90304 6.16248 0.008764 0.003314 0.000041
3.98622 8.93544 10.09609 0.007475 0.010673 0.011051
18.82894 11.72516 7.29288 0.006903 -0.015182 0.036835
18.44466 12.41742 4.46198 0.063089 -0.088566 -0.070739
20.61073 12.67414 9.49363 -0.160129 -0.019456 0.032399
10.79728 9.80883 5.59798 0.011491 0.011447 0.004386
10.06302 11.36045 6.01867 -0.021917 -0.013567 0.001633
11.05069 11.80588 8.94740 -0.002486 -0.002065 0.001689
11.08896 7.61806 7.81796 -0.001160 -0.000823 0.002889
10.80858 8.07680 9.51296 0.000523 -0.003839 0.003102
12.26031 8.65755 8.66981 -0.002253 -0.002929 -0.000030
14.88972 10.86103 6.18186 -0.051532 0.085300 0.003449
13.88920 9.70784 5.28155 -0.125036 0.120608 -0.008549
13.94816 9.65609 7.04835 -0.237238 0.267151 0.008233
13.27329 12.93462 7.86606 0.015496 0.020276 0.001057
13.32748 12.65462 4.53837 0.017264 0.013184 0.002133
6.90871 10.54294 9.52446 0.000829 -0.002783 -0.002818
6.31666 10.16103 7.18883 0.001965 -0.001218 0.000956
5.02509 6.53469 10.32580 0.003461 0.005368 0.002326
6.10281 8.45553 11.43217 0.002702 0.004115 -0.000447
8.33840 6.22157 8.24033 -0.000928 -0.000698 -0.003646
5.96687 5.58712 8.17114 -0.000224 -0.000473 -0.000180
7.79041 7.38282 5.74355 -0.001349 0.000252 -0.001471
6.14308 7.11615 5.65271 -0.009517 0.004788 -0.005968
3.98071 9.88739 10.45268 0.001789 -0.003098 -0.004252
3.30631 8.81642 9.34957 -0.003898 -0.000464 -0.003509
16.86569 7.67099 3.93978 0.006258 -0.001610 0.006242
18.50803 7.13860 4.33550 -0.002380 0.000261 -0.003119
18.11730 5.78280 7.14250 0.015377 -0.027062 0.007528
14.98457 8.50140 6.26624 0.248586 -0.293287 -0.069119
15.49317 8.30614 7.94041 0.046584 -0.027440 0.106032
15.02544 6.89330 6.97132 0.042182 -0.245831 0.075288
14.86273 3.97978 3.93660 0.005475 -0.002979 0.002846
14.86537 5.52508 3.05560 -0.003889 -0.003442 0.001653
14.53001 5.49980 4.79752 0.002261 -0.005653 0.004032
17.50822 3.51456 5.74113 0.007285 -0.009923 -0.002482
17.46485 4.43370 2.28148 -0.003309 -0.000738 -0.010480
19.95645 9.52866 8.09911 0.000823 0.001115 -0.001250
20.24780 10.09640 5.73945 0.000273 -0.001114 -0.008208
18.19960 13.52160 9.05096 0.003043 -0.011350 -0.013937
18.53411 11.21877 9.87827 0.004887 0.010644 -0.031162
16.62138 12.78133 6.22466 -0.013649 0.004940 -0.004780
18.62237 14.17543 6.38196 -0.002300 0.005499 -0.009319
17.95572 11.64246 4.01453 0.032505 0.073040 0.034450
19.39659 12.48458 4.10079 -0.091580 -0.003026 0.038425
21.24859 11.93195 9.76239 0.073099 -0.072322 0.027097
21.11599 13.45449 9.08766 0.073789 0.097573 -0.042010
-----------------------------------------------------------------------------------
total drift: -0.005505 0.027004 -0.006921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2029826955 eV
energy without entropy= -383.2425242888 energy(sigma->0) = -383.21616323
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.504 0.017 2.194
3 0.676 1.513 0.018 2.207
4 0.672 1.491 0.013 2.176
5 0.676 1.523 0.018 2.216
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.673 0.970 0.324 1.967
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.896
12 0.668 0.965 0.338 1.971
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.272 1.911
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.951 0.010 4.203
20 1.245 2.946 0.011 4.202
21 1.245 2.949 0.011 4.204
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.232 0.014 3.209
30 0.963 2.240 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.165
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.164 0.002 0.000 0.167
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.82 3.05 91.98
total amount of memory used by VASP MPI-rank0 1508495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8017. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 306.685
User time (sec): 302.305
System time (sec): 4.379
Elapsed time (sec): 306.769
Maximum memory used (kb): 2869376.
Average memory used (kb): N/A
Minor page faults: 240864
Major page faults: 0
Voluntary context switches: 3339