iterations/neb0_image07_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 02:12:02
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.85 12 1.86
5 0.549 0.584 0.489- 56 1.09 57 1.10 55 1.10 12 1.86
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.451 0.473 0.364- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.604 0.576 0.434- 22 1.64 21 1.65 5 1.86 4 1.86
13 0.640 0.726 0.436- 24 1.67 23 1.68 4 1.85 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.563 0.368 0.555- 68 1.49 67 1.50 29 1.71 28 1.77
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.599 0.584 0.325- 54 0.98 12 1.65
22 0.622 0.501 0.458- 14 1.64 12 1.64
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.408- 10 1.74 9 1.75 11 1.75
26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.364- 51 1.02 50 1.03 10 1.73
28 0.587 0.371 0.448- 14 1.74 15 1.75 16 1.77
29 0.598 0.386 0.641- 70 1.01 69 1.01 16 1.71
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.542 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.244 0.379 0.238- 2 1.10
37 0.114 0.461 0.183- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.163 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.303- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.49
44 0.477 0.423 0.418- 10 1.50
45 0.455 0.455 0.268- 10 1.49
46 0.347 0.372 0.450- 11 1.49
47 0.418 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.620- 26 1.02
50 0.496 0.568 0.326- 27 1.03
51 0.474 0.577 0.424- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.547 0.573 0.561- 5 1.10
56 0.530 0.543 0.457- 5 1.09
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.687 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.560 0.364 0.280- 15 1.49
67 0.525 0.417 0.561- 16 1.50
68 0.545 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.01
70 0.625 0.357 0.655- 29 1.01
71 0.627 0.270 0.278- 30 1.02
72 0.612 0.221 0.363- 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)
0.218366260 0.526297820 0.331321390
0.270354740 0.396132230 0.282548340
0.140147980 0.455055590 0.232619280
0.642693290 0.640024800 0.481242450
0.548782620 0.583582610 0.488620630
0.591895000 0.776627290 0.481221870
0.272299650 0.489331040 0.289589700
0.171685300 0.534757890 0.250324960
0.363694980 0.538658400 0.365403170
0.451491360 0.472858490 0.363837540
0.377957310 0.421139940 0.490415960
0.604168130 0.576441970 0.434357880
0.639504300 0.726302990 0.436330550
0.632712230 0.422960960 0.429882250
0.567804660 0.321697270 0.359424980
0.562700370 0.367527380 0.554733230
0.284852160 0.522223280 0.191641930
0.312206440 0.509726500 0.360409990
0.196179890 0.560780550 0.156103780
0.136320860 0.595804770 0.277433280
0.599348750 0.584334520 0.324982050
0.622262650 0.500813960 0.457599650
0.635124380 0.715367310 0.325964350
0.687064640 0.767671840 0.452052930
0.397698430 0.475133080 0.407657120
0.348916030 0.459123020 0.575689410
0.469153630 0.555119770 0.363701140
0.587288890 0.370792740 0.447673460
0.598056430 0.386358390 0.640943430
0.602682270 0.258769290 0.321771260
0.206769270 0.497660910 0.389802470
0.226254120 0.577129500 0.355489620
0.259397730 0.542493730 0.160931000
0.265190340 0.373080030 0.348324590
0.302063350 0.377038670 0.255805110
0.243578350 0.379031390 0.237855580
0.113636570 0.461266750 0.182569820
0.124605150 0.437337910 0.294814340
0.162546740 0.415238560 0.209025210
0.177650120 0.583725720 0.112859400
0.107936460 0.583448600 0.303435450
0.380102100 0.558447110 0.275740350
0.362696260 0.597255650 0.426630290
0.476946830 0.422824790 0.418168280
0.454945080 0.455176650 0.267565890
0.346680870 0.372217820 0.449790870
0.417613010 0.387172800 0.529131680
0.317309820 0.475696810 0.564426710
0.364983040 0.489636470 0.619501760
0.496438080 0.567736850 0.325779550
0.473982950 0.576654000 0.424369490
0.637717930 0.640996340 0.554081200
0.676499280 0.621114950 0.468903390
0.612141300 0.626047910 0.302164320
0.547090750 0.573046080 0.560510900
0.530485220 0.542560440 0.457073600
0.531987770 0.631031130 0.473096760
0.591135240 0.827054780 0.451772840
0.593928330 0.782198220 0.554166410
0.559811300 0.752565590 0.466027010
0.643168390 0.752764970 0.288023490
0.687427160 0.802672140 0.496754110
0.644154890 0.418108890 0.333131460
0.671853130 0.402848290 0.484652070
0.526084490 0.289762770 0.392322120
0.559619130 0.364480690 0.280143200
0.525469540 0.417072240 0.561360920
0.545433630 0.298090770 0.566230910
0.604365060 0.434703700 0.656351130
0.624824060 0.357351710 0.654543950
0.627430650 0.270100050 0.277685670
0.612310730 0.221044890 0.363297280
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)
0.21836626 0.52629782 0.33132139
0.27035474 0.39613223 0.28254834
0.14014798 0.45505559 0.23261928
0.64269329 0.64002480 0.48124245
0.54878262 0.58358261 0.48862063
0.59189500 0.77662729 0.48122187
0.27229965 0.48933104 0.28958970
0.17168530 0.53475789 0.25032496
0.36369498 0.53865840 0.36540317
0.45149136 0.47285849 0.36383754
0.37795731 0.42113994 0.49041596
0.60416813 0.57644197 0.43435788
0.63950430 0.72630299 0.43633055
0.63271223 0.42296096 0.42988225
0.56780466 0.32169727 0.35942498
0.56270037 0.36752738 0.55473323
0.28485216 0.52222328 0.19164193
0.31220644 0.50972650 0.36040999
0.19617989 0.56078055 0.15610378
0.13632086 0.59580477 0.27743328
0.59934875 0.58433452 0.32498205
0.62226265 0.50081396 0.45759965
0.63512438 0.71536731 0.32596435
0.68706464 0.76767184 0.45205293
0.39769843 0.47513308 0.40765712
0.34891603 0.45912302 0.57568941
0.46915363 0.55511977 0.36370114
0.58728889 0.37079274 0.44767346
0.59805643 0.38635839 0.64094343
0.60268227 0.25876929 0.32177126
0.20676927 0.49766091 0.38980247
0.22625412 0.57712950 0.35548962
0.25939773 0.54249373 0.16093100
0.26519034 0.37308003 0.34832459
0.30206335 0.37703867 0.25580511
0.24357835 0.37903139 0.23785558
0.11363657 0.46126675 0.18256982
0.12460515 0.43733791 0.29481434
0.16254674 0.41523856 0.20902521
0.17765012 0.58372572 0.11285940
0.10793646 0.58344860 0.30343545
0.38010210 0.55844711 0.27574035
0.36269626 0.59725565 0.42663029
0.47694683 0.42282479 0.41816828
0.45494508 0.45517665 0.26756589
0.34668087 0.37221782 0.44979087
0.41761301 0.38717280 0.52913168
0.31730982 0.47569681 0.56442671
0.36498304 0.48963647 0.61950176
0.49643808 0.56773685 0.32577955
0.47398295 0.57665400 0.42436949
0.63771793 0.64099634 0.55408120
0.67649928 0.62111495 0.46890339
0.61214130 0.62604791 0.30216432
0.54709075 0.57304608 0.56051090
0.53048522 0.54256044 0.45707360
0.53198777 0.63103113 0.47309676
0.59113524 0.82705478 0.45177284
0.59392833 0.78219822 0.55416641
0.55981130 0.75256559 0.46602701
0.64316839 0.75276497 0.28802349
0.68742716 0.80267214 0.49675411
0.64415489 0.41810889 0.33313146
0.67185313 0.40284829 0.48465207
0.52608449 0.28976277 0.39232212
0.55961913 0.36448069 0.28014320
0.52546954 0.41707224 0.56136092
0.54543363 0.29809077 0.56623091
0.60436506 0.43470370 0.65635113
0.62482406 0.35735171 0.65454395
0.62743065 0.27010005 0.27768567
0.61231073 0.22104489 0.36329728
position of ions in cartesian coordinates (Angst):
6.55098780 10.52595640 4.96982085
8.11064220 7.92264460 4.23822510
4.20443940 9.10111180 3.48928920
19.28079870 12.80049600 7.21863675
16.46347860 11.67165220 7.32930945
17.75685000 15.53254580 7.21832805
8.16898950 9.78662080 4.34384550
5.15055900 10.69515780 3.75487440
10.91084940 10.77316800 5.48104755
13.54474080 9.45716980 5.45756310
11.33871930 8.42279880 7.35623940
18.12504390 11.52883940 6.51536820
19.18512900 14.52605980 6.54495825
18.98136690 8.45921920 6.44823375
17.03413980 6.43394540 5.39137470
16.88101110 7.35054760 8.32099845
8.54556480 10.44446560 2.87462895
9.36619320 10.19453000 5.40614985
5.88539670 11.21561100 2.34155670
4.08962580 11.91609540 4.16149920
17.98046250 11.68669040 4.87473075
18.66787950 10.01627920 6.86399475
19.05373140 14.30734620 4.88946525
20.61193920 15.35343680 6.78079395
11.93095290 9.50266160 6.11485680
10.46748090 9.18246040 8.63534115
14.07460890 11.10239540 5.45551710
17.61866670 7.41585480 6.71510190
17.94169290 7.72716780 9.61415145
18.08046810 5.17538580 4.82656890
6.20307810 9.95321820 5.84703705
6.78762360 11.54259000 5.33234430
7.78193190 10.84987460 2.41396500
7.95571020 7.46160060 5.22486885
9.06190050 7.54077340 3.83707665
7.30735050 7.58062780 3.56783370
3.40909710 9.22533500 2.73854730
3.73815450 8.74675820 4.42221510
4.87640220 8.30477120 3.13537815
5.32950360 11.67451440 1.69289100
3.23809380 11.66897200 4.55153175
11.40306300 11.16894220 4.13610525
10.88088780 11.94511300 6.39945435
14.30840490 8.45649580 6.27252420
13.64835240 9.10353300 4.01348835
10.40042610 7.44435640 6.74686305
12.52839030 7.74345600 7.93697520
9.51929460 9.51393620 8.46640065
10.94949120 9.79272940 9.29252640
14.89314240 11.35473700 4.88669325
14.21948850 11.53308000 6.36554235
19.13153790 12.81992680 8.31121800
20.29497840 12.42229900 7.03355085
18.36423900 12.52095820 4.53246480
16.41272250 11.46092160 8.40766350
15.91455660 10.85120880 6.85610400
15.95963310 12.62062260 7.09645140
17.73405720 16.54109560 6.77659260
17.81784990 15.64396440 8.31249615
16.79433900 15.05131180 6.99040515
19.29505170 15.05529940 4.32035235
20.62281480 16.05344280 7.45131165
19.32464670 8.36217780 4.99697190
20.15559390 8.05696580 7.26978105
15.78253470 5.79525540 5.88483180
16.78857390 7.28961380 4.20214800
15.76408620 8.34144480 8.42041380
16.36300890 5.96181540 8.49346365
18.13095180 8.69407400 9.84526695
18.74472180 7.14703420 9.81815925
18.82291950 5.40200100 4.16528505
18.36932190 4.42089780 5.44945920
--------------------------------------------------------------------------------------------------------
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 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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 2398
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451896E+04 (-0.4424307E+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 = 15091.64747200
-Hartree energ DENC = -20605.82880556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.42710830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02306859
eigenvalues EBANDS = -1104.17619540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.89646293 eV
energy without entropy = 1451.91953152 energy(sigma->0) = 1451.90415246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223502E+04 (-0.1147331E+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 = 15091.64747200
-Hartree energ DENC = -20605.82880556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.42710830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05274060
eigenvalues EBANDS = -2327.75420908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.39425844 eV
energy without entropy = 228.34151784 energy(sigma->0) = 228.37667824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5932489E+03 (-0.5897592E+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 = 15091.64747200
-Hartree energ DENC = -20605.82880556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.42710830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02384902
eigenvalues EBANDS = -2920.97426468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.85468875 eV
energy without entropy = -364.87853776 energy(sigma->0) = -364.86263842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6826897E+02 (-0.6802200E+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 = 15091.64747200
-Hartree energ DENC = -20605.82880556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.42710830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03807679
eigenvalues EBANDS = -2989.25746643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.12366273 eV
energy without entropy = -433.16173952 energy(sigma->0) = -433.13635499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1498175E+01 (-0.1495423E+01)
number of electron 183.9999973 magnetization
augmentation part 8.2845353 magnetization
Broyden mixing:
rms(total) = 0.42705E+01 rms(broyden)= 0.42681E+01
rms(prec ) = 0.44302E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -20605.82880556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.42710830
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03853388
eigenvalues EBANDS = -2990.75609845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.62183765 eV
energy without entropy = -434.66037153 energy(sigma->0) = -434.63468227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585354E+02 (-0.1486267E+02)
number of electron 183.9999973 magnetization
augmentation part 6.3848008 magnetization
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20829E+01
rms(prec ) = 0.21217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21034.27508035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.67296198
PAW double counting = 10147.69658818 -10002.21587412
entropy T*S EENTRO = 0.03314470
eigenvalues EBANDS = -2536.56921420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.76829621 eV
energy without entropy = -388.80144091 energy(sigma->0) = -388.77934444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456214E+01 (-0.1293468E+01)
number of electron 183.9999973 magnetization
augmentation part 6.0993423 magnetization
Broyden mixing:
rms(total) = 0.10405E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
1.2915 1.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21176.91816946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.82763422
PAW double counting = 15076.48875945 -14931.73327845
entropy T*S EENTRO = 0.01595733
eigenvalues EBANDS = -2397.88216255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.31208186 eV
energy without entropy = -385.32803920 energy(sigma->0) = -385.31740097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1469056E+01 (-0.1808654E+00)
number of electron 183.9999972 magnetization
augmentation part 6.1913591 magnetization
Broyden mixing:
rms(total) = 0.42417E+00 rms(broyden)= 0.42412E+00
rms(prec ) = 0.44343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
2.2889 1.0774 1.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21251.63892696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.84084680
PAW double counting = 17340.34847215 -17195.81136924
entropy T*S EENTRO = 0.04202164
eigenvalues EBANDS = -2325.51324743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84302545 eV
energy without entropy = -383.88504708 energy(sigma->0) = -383.85703266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5412106E+00 (-0.1028360E+00)
number of electron 183.9999972 magnetization
augmentation part 6.1668387 magnetization
Broyden mixing:
rms(total) = 0.99389E-01 rms(broyden)= 0.99274E-01
rms(prec ) = 0.11965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
2.3199 1.0349 1.0349 0.9537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21336.44706085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99412322
PAW double counting = 19030.49631888 -18886.26281035
entropy T*S EENTRO = 0.02657699
eigenvalues EBANDS = -2243.99814032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30181484 eV
energy without entropy = -383.32839183 energy(sigma->0) = -383.31067383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5922751E-01 (-0.1142388E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1561381 magnetization
Broyden mixing:
rms(total) = 0.84986E-01 rms(broyden)= 0.84946E-01
rms(prec ) = 0.10153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2735
2.2866 1.2226 0.9166 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21355.61697865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50378988
PAW double counting = 19101.86334873 -18957.60359942
entropy T*S EENTRO = 0.03638501
eigenvalues EBANDS = -2225.31471046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24258732 eV
energy without entropy = -383.27897233 energy(sigma->0) = -383.25471566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3016846E-01 (-0.1055029E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1530613 magnetization
Broyden mixing:
rms(total) = 0.63435E-01 rms(broyden)= 0.63355E-01
rms(prec ) = 0.79298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.1642 1.7397 1.0844 1.0844 0.7009 0.7009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21368.32644394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69879296
PAW double counting = 19095.26703572 -18950.95453567
entropy T*S EENTRO = 0.03971197
eigenvalues EBANDS = -2212.82615750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21241886 eV
energy without entropy = -383.25213083 energy(sigma->0) = -383.22565618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2347512E-01 (-0.2476341E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1528147 magnetization
Broyden mixing:
rms(total) = 0.54349E-01 rms(broyden)= 0.54304E-01
rms(prec ) = 0.67571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
2.2004 2.2004 1.0840 1.0840 0.7623 0.7623 0.5926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21384.11479498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95831665
PAW double counting = 19086.20740549 -18941.84626426
entropy T*S EENTRO = 0.04049747
eigenvalues EBANDS = -2197.32328171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18894374 eV
energy without entropy = -383.22944121 energy(sigma->0) = -383.20244290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8110641E-02 (-0.6481374E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1513723 magnetization
Broyden mixing:
rms(total) = 0.44675E-01 rms(broyden)= 0.44495E-01
rms(prec ) = 0.56564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
2.5946 2.5946 1.1254 1.1254 0.9973 0.6946 0.6946 0.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21396.64271440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16262388
PAW double counting = 19078.39894027 -18934.01378488
entropy T*S EENTRO = 0.04152280
eigenvalues EBANDS = -2185.01659837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18083310 eV
energy without entropy = -383.22235590 energy(sigma->0) = -383.19467404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8605952E-02 (-0.3772442E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1488974 magnetization
Broyden mixing:
rms(total) = 0.37352E-01 rms(broyden)= 0.37188E-01
rms(prec ) = 0.45329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
2.9143 2.5504 1.1595 1.1595 0.9502 0.9502 0.7303 0.7303 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21413.13755914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41975736
PAW double counting = 19075.23506904 -18930.81844081
entropy T*S EENTRO = 0.04034651
eigenvalues EBANDS = -2168.80057770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17222715 eV
energy without entropy = -383.21257366 energy(sigma->0) = -383.18567599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3745280E-02 (-0.1877669E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1476760 magnetization
Broyden mixing:
rms(total) = 0.13469E-01 rms(broyden)= 0.13395E-01
rms(prec ) = 0.20526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
3.4726 2.5153 1.2636 1.2080 1.2080 0.7531 0.7531 0.9271 0.6905 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21423.21680035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53227421
PAW double counting = 19060.21610634 -18915.79211569
entropy T*S EENTRO = 0.03999414
eigenvalues EBANDS = -2158.84460869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17597243 eV
energy without entropy = -383.21596657 energy(sigma->0) = -383.18930381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1014149E-01 (-0.5645157E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1462206 magnetization
Broyden mixing:
rms(total) = 0.12039E-01 rms(broyden)= 0.12014E-01
rms(prec ) = 0.15744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
4.1077 2.5257 1.7925 1.2681 1.0639 1.0639 0.9361 0.7554 0.7554 0.5869
0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21434.70440065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62201235
PAW double counting = 19031.66864613 -18887.23417576
entropy T*S EENTRO = 0.03969043
eigenvalues EBANDS = -2147.46706401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18611392 eV
energy without entropy = -383.22580435 energy(sigma->0) = -383.19934406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9224160E-02 (-0.2884494E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1471293 magnetization
Broyden mixing:
rms(total) = 0.10652E-01 rms(broyden)= 0.10627E-01
rms(prec ) = 0.12809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
5.0108 2.4918 2.4182 1.1402 1.1402 1.0287 0.9175 0.9175 0.7239 0.7239
0.5571 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21441.17477346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65563660
PAW double counting = 19021.27080039 -18876.83256317
entropy T*S EENTRO = 0.03983816
eigenvalues EBANDS = -2141.04345420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19533808 eV
energy without entropy = -383.23517624 energy(sigma->0) = -383.20861747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8018009E-02 (-0.8484205E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1468070 magnetization
Broyden mixing:
rms(total) = 0.66045E-02 rms(broyden)= 0.65995E-02
rms(prec ) = 0.79024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
5.5036 2.5255 2.5255 1.2164 1.2164 1.1624 1.0301 1.0301 0.7339 0.7339
0.8257 0.5324 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21445.19953689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67412240
PAW double counting = 19022.25959995 -18877.82159245
entropy T*S EENTRO = 0.03975786
eigenvalues EBANDS = -2137.04488456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20335609 eV
energy without entropy = -383.24311395 energy(sigma->0) = -383.21660871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7835374E-02 (-0.5815236E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1468141 magnetization
Broyden mixing:
rms(total) = 0.34914E-02 rms(broyden)= 0.34839E-02
rms(prec ) = 0.45231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
6.1406 3.0388 2.4065 1.8264 1.2733 1.2733 0.7314 0.7314 0.9994 0.9994
0.8328 0.8328 0.5406 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21446.86227498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67031963
PAW double counting = 19030.24577053 -18885.80723645
entropy T*S EENTRO = 0.03971022
eigenvalues EBANDS = -2135.38665801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21119146 eV
energy without entropy = -383.25090168 energy(sigma->0) = -383.22442820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8005529E-02 (-0.4876138E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1465461 magnetization
Broyden mixing:
rms(total) = 0.21498E-02 rms(broyden)= 0.21478E-02
rms(prec ) = 0.27030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
6.6141 3.1800 2.3674 2.0538 1.2518 1.2518 1.0276 1.0276 0.7319 0.7319
0.9256 0.9256 0.8166 0.5412 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21448.15090281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65960296
PAW double counting = 19039.15644286 -18894.71809009
entropy T*S EENTRO = 0.03967885
eigenvalues EBANDS = -2134.09510635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21919699 eV
energy without entropy = -383.25887584 energy(sigma->0) = -383.23242327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2359113E-02 (-0.1076454E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1464989 magnetization
Broyden mixing:
rms(total) = 0.25757E-02 rms(broyden)= 0.25724E-02
rms(prec ) = 0.29982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6490
7.0983 3.5114 2.4377 2.4377 1.2951 1.2951 0.7310 0.7310 1.0799 1.0799
1.1290 0.9003 0.9003 0.8640 0.5416 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21448.55346344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65675387
PAW double counting = 19039.35871128 -18894.91973540
entropy T*S EENTRO = 0.03959888
eigenvalues EBANDS = -2133.69259889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22155610 eV
energy without entropy = -383.26115498 energy(sigma->0) = -383.23475573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3108856E-02 (-0.2340069E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1465951 magnetization
Broyden mixing:
rms(total) = 0.22297E-02 rms(broyden)= 0.22193E-02
rms(prec ) = 0.25599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
7.4787 3.9816 2.4283 2.4283 1.6047 1.1835 1.1835 1.0856 1.0856 0.7324
0.7324 0.9803 0.8922 0.8922 0.7221 0.3523 0.5444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21448.87166177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65057380
PAW double counting = 19038.99432754 -18894.55516158
entropy T*S EENTRO = 0.03966066
eigenvalues EBANDS = -2133.37158121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22466496 eV
energy without entropy = -383.26432562 energy(sigma->0) = -383.23788518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7646401E-03 (-0.3142801E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1464983 magnetization
Broyden mixing:
rms(total) = 0.11480E-02 rms(broyden)= 0.11476E-02
rms(prec ) = 0.13486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
7.9602 4.3358 2.5183 2.5183 1.5800 1.5800 1.2260 1.2260 0.7322 0.7322
1.0296 1.0296 1.0574 0.8382 0.8382 0.8069 0.3523 0.5433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21449.01007913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65042513
PAW double counting = 19039.22310532 -18894.78434075
entropy T*S EENTRO = 0.03961719
eigenvalues EBANDS = -2133.23333495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22542960 eV
energy without entropy = -383.26504679 energy(sigma->0) = -383.23863533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7248409E-03 (-0.3658699E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1464591 magnetization
Broyden mixing:
rms(total) = 0.51770E-03 rms(broyden)= 0.51398E-03
rms(prec ) = 0.62271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
8.0747 4.7021 2.5380 2.5380 1.6709 1.6709 1.1226 1.1226 1.1109 1.0787
1.0787 0.7319 0.7319 0.8895 0.8895 0.7980 0.7980 0.3523 0.5435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21449.07623688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64942210
PAW double counting = 19038.76443925 -18894.32573246
entropy T*S EENTRO = 0.03959712
eigenvalues EBANDS = -2133.16682117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22615444 eV
energy without entropy = -383.26575156 energy(sigma->0) = -383.23935348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2564344E-03 (-0.5078727E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1464426 magnetization
Broyden mixing:
rms(total) = 0.41969E-03 rms(broyden)= 0.41888E-03
rms(prec ) = 0.49920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7331
8.3087 4.8689 2.6309 2.6309 1.7685 1.7685 1.2943 1.2943 1.1344 1.1344
0.7320 0.7320 0.9942 0.9942 1.0207 0.8377 0.8377 0.7832 0.3523 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21449.09912369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64939637
PAW double counting = 19038.41597201 -18893.97727508
entropy T*S EENTRO = 0.03959262
eigenvalues EBANDS = -2133.14415071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22641088 eV
energy without entropy = -383.26600350 energy(sigma->0) = -383.23960842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1985210E-03 (-0.9395505E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1464978 magnetization
Broyden mixing:
rms(total) = 0.31475E-03 rms(broyden)= 0.31436E-03
rms(prec ) = 0.36990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7725
8.4139 5.4529 3.0955 2.4997 2.0262 2.0262 1.1164 1.1164 1.2367 1.2367
1.1766 0.7321 0.7321 1.0234 1.0234 0.3523 0.8786 0.8786 0.8310 0.8310
0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21449.10610644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64883451
PAW double counting = 19037.84348715 -18893.40461082
entropy T*S EENTRO = 0.03958599
eigenvalues EBANDS = -2133.13697739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22660940 eV
energy without entropy = -383.26619539 energy(sigma->0) = -383.23980473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1528961E-03 (-0.3778167E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1464830 magnetization
Broyden mixing:
rms(total) = 0.17412E-03 rms(broyden)= 0.17383E-03
rms(prec ) = 0.20614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7915
8.5897 5.8089 3.3968 2.4249 2.4249 1.6688 1.6688 1.1387 1.1387 1.2591
1.0902 1.0902 1.0105 1.0105 0.7321 0.7321 0.3523 0.8444 0.8444 0.8223
0.8223 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21449.12609237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64923454
PAW double counting = 19037.86865855 -18893.42988783
entropy T*S EENTRO = 0.03958052
eigenvalues EBANDS = -2133.11743331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22676229 eV
energy without entropy = -383.26634281 energy(sigma->0) = -383.23995580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4912766E-04 (-0.2554787E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1464579 magnetization
Broyden mixing:
rms(total) = 0.14608E-03 rms(broyden)= 0.14590E-03
rms(prec ) = 0.16788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7907
8.5378 6.0856 3.4733 2.5366 2.5366 1.8565 1.0916 1.0916 1.3092 1.3092
1.2842 1.2842 0.7321 0.7321 0.3523 0.9579 0.9579 0.9850 0.9850 0.8660
0.8660 0.8110 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21449.13913184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64934898
PAW double counting = 19037.91978634 -18893.48108110
entropy T*S EENTRO = 0.03957861
eigenvalues EBANDS = -2133.10449000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22681142 eV
energy without entropy = -383.26639003 energy(sigma->0) = -383.24000429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3239293E-04 (-0.1014236E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1464591 magnetization
Broyden mixing:
rms(total) = 0.75999E-04 rms(broyden)= 0.75855E-04
rms(prec ) = 0.92009E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8180
8.6578 6.4029 3.8149 2.6114 2.6114 2.0219 1.6169 1.6169 1.1119 1.1119
0.3523 0.7321 0.7321 1.0074 1.0074 1.1773 1.0899 1.0899 0.5434 0.8575
0.8575 0.9047 0.9047 0.7973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21449.14374281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64928871
PAW double counting = 19038.05907577 -18893.62035946
entropy T*S EENTRO = 0.03957760
eigenvalues EBANDS = -2133.09986123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22684381 eV
energy without entropy = -383.26642142 energy(sigma->0) = -383.24003635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1734054E-04 (-0.8170865E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1464670 magnetization
Broyden mixing:
rms(total) = 0.87298E-04 rms(broyden)= 0.87220E-04
rms(prec ) = 0.97185E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8065
8.6851 6.5300 4.0113 2.5655 2.5655 1.9292 1.7187 1.7187 1.0646 1.0646
1.1347 1.1347 0.3523 0.7321 0.7321 1.1288 1.1034 1.1034 0.9800 0.9800
0.8529 0.8529 0.8634 0.8154 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21449.14821123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64921514
PAW double counting = 19038.04824707 -18893.60949914
entropy T*S EENTRO = 0.03957676
eigenvalues EBANDS = -2133.09536737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22686115 eV
energy without entropy = -383.26643792 energy(sigma->0) = -383.24005341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6924436E-05 (-0.2900088E-07)
number of electron 183.9999972 magnetization
augmentation part 6.1464670 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15091.64747200
-Hartree energ DENC = -21449.15151772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64925539
PAW double counting = 19038.02500040 -18893.58624633
entropy T*S EENTRO = 0.03957592
eigenvalues EBANDS = -2133.09211333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22686808 eV
energy without entropy = -383.26644400 energy(sigma->0) = -383.24006005
--------------------------------------------------------------------------------------------------------
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 -57.5335 2 -57.3654 3 -57.9348 4 -57.6556 5 -57.5060
6 -58.0511 7 -92.9970 8 -93.4812 9 -92.9497 10 -92.6998
11 -92.6877 12 -93.1847 13 -93.6126 14 -93.1724 15 -92.7802
16 -92.8900 17 -79.3066 18 -79.6208 19 -80.3914 20 -80.2085
21 -79.6643 22 -79.8890 23 -80.5480 24 -80.3120 25 -71.8917
26 -72.1610 27 -72.0938 28 -71.9524 29 -72.4276 30 -72.2275
31 -41.6517 32 -41.5562 33 -43.3635 34 -41.1639 35 -41.1173
36 -41.2246 37 -41.7349 38 -41.7691 39 -41.7017 40 -44.7213
41 -44.6592 42 -39.6518 43 -39.6734 44 -39.7277 45 -39.6634
46 -39.6602 47 -39.7655 48 -42.8519 49 -42.8767 50 -42.6768
51 -42.8355 52 -41.8386 53 -41.7814 54 -43.6801 55 -41.4194
56 -41.4343 57 -41.5510 58 -41.8418 59 -41.8704 60 -41.8171
61 -44.8653 62 -44.7518 63 -39.9487 64 -39.9059 65 -39.8162
66 -39.8272 67 -39.7707 68 -39.8759 69 -43.1879 70 -43.1969
71 -42.9312 72 -42.9477
E-fermi : -5.1245 XC(G=0): -1.0220 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1055 2.00000
2 -24.9692 2.00000
3 -24.5477 2.00000
4 -24.4142 2.00000
5 -24.2819 2.00000
6 -23.9938 2.00000
7 -23.7677 2.00000
8 -23.4602 2.00000
9 -20.6578 2.00000
10 -20.4970 2.00000
11 -20.3551 2.00000
12 -20.2724 2.00000
13 -19.5773 2.00000
14 -19.4654 2.00000
15 -17.3710 2.00000
16 -17.1888 2.00000
17 -16.8894 2.00000
18 -16.6528 2.00000
19 -16.4765 2.00000
20 -16.2223 2.00000
21 -13.7728 2.00000
22 -13.5474 2.00000
23 -13.4280 2.00000
24 -13.1655 2.00000
25 -12.8224 2.00000
26 -12.7557 2.00000
27 -12.6055 2.00000
28 -12.4714 2.00000
29 -12.3120 2.00000
30 -12.0592 2.00000
31 -11.7864 2.00000
32 -11.5875 2.00000
33 -11.5359 2.00000
34 -11.3512 2.00000
35 -11.2768 2.00000
36 -11.0417 2.00000
37 -10.6314 2.00000
38 -10.4787 2.00000
39 -10.3189 2.00000
40 -10.1373 2.00000
41 -10.0788 2.00000
42 -9.8956 2.00000
43 -9.8824 2.00000
44 -9.7483 2.00000
45 -9.7048 2.00000
46 -9.6907 2.00000
47 -9.5475 2.00000
48 -9.5095 2.00000
49 -9.4320 2.00000
50 -9.3833 2.00000
51 -9.3332 2.00000
52 -9.2953 2.00000
53 -9.1402 2.00000
54 -9.0471 2.00000
55 -9.0237 2.00000
56 -8.8827 2.00000
57 -8.8588 2.00000
58 -8.7109 2.00000
59 -8.6447 2.00000
60 -8.5713 2.00000
61 -8.4954 2.00000
62 -8.4213 2.00000
63 -8.2226 2.00000
64 -8.1745 2.00000
65 -8.1318 2.00000
66 -8.0154 2.00000
67 -7.9183 2.00000
68 -7.8714 2.00000
69 -7.8588 2.00000
70 -7.7491 2.00000
71 -7.5664 2.00000
72 -7.4953 2.00000
73 -7.4323 2.00000
74 -7.3151 2.00000
75 -7.2638 2.00000
76 -7.1294 2.00000
77 -7.0201 2.00000
78 -6.9748 2.00000
79 -6.9325 2.00000
80 -6.8471 2.00000
81 -6.7843 2.00000
82 -6.7429 2.00000
83 -6.6678 2.00000
84 -6.4871 2.00000
85 -6.1437 2.00000
86 -6.0958 2.00000
87 -5.8727 2.00000
88 -5.7986 2.00002
89 -5.5755 2.00644
90 -5.3431 2.06456
91 -5.2994 2.01354
92 -5.2633 1.91544
93 -0.8474 -0.00000
94 -0.7334 -0.00000
95 -0.4229 -0.00000
96 -0.2749 -0.00000
97 -0.1896 -0.00000
98 -0.1213 -0.00000
99 -0.0171 -0.00000
100 0.0217 -0.00000
101 0.1777 -0.00000
102 0.2337 0.00000
103 0.2782 0.00000
104 0.3632 0.00000
105 0.3843 0.00000
106 0.4146 0.00000
107 0.5081 0.00000
108 0.5472 0.00000
109 0.5863 0.00000
110 0.6413 0.00000
111 0.6590 0.00000
112 0.6732 0.00000
113 0.6967 0.00000
114 0.7219 0.00000
115 0.7702 0.00000
116 0.7927 0.00000
117 0.8156 0.00000
118 0.8367 0.00000
119 0.8481 0.00000
120 0.8839 0.00000
121 0.9078 0.00000
122 0.9265 0.00000
123 0.9697 0.00000
124 1.0617 0.00000
125 1.0753 0.00000
126 1.0862 0.00000
127 1.1182 0.00000
128 1.1385 0.00000
129 1.1572 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
10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.994 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.644 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.100 0.202 -0.035 0.015 0.031 -0.006
-3.070 1.328 -0.075 -0.159 0.035 -0.008 -0.017 0.004
0.100 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.035 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 4858.98851 4485.76733 5746.87893 697.41760 -472.58410 1260.40322
Hartree 6822.61401 6614.63914 8011.90459 602.71567 -399.58283 1212.72990
E(xc) -724.13102 -724.56986 -724.38771 0.23778 -0.30332 -0.02485
Local -13671.19004-13089.64030-15728.70075 -1293.83399 850.73382 -2475.64496
n-local -65.79226 -62.03625 -63.53590 -0.42547 -0.21188 -1.80572
augment 10.88082 10.13760 10.01764 -0.34468 1.44389 -0.00925
Kinetic 2748.68064 2743.36223 2724.89947 -4.36479 21.14865 6.44479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1865954 -9.5773559 -10.1609815 1.4021340 0.6442330 2.0931351
in kB -1.2793556 -1.7049581 -1.8088549 0.2496075 0.1146862 0.3726193
external PRESSURE = -1.5977228 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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-.383E+02 -.906E+02 -.711E+02 0.386E+02 0.966E+02 0.768E+02 -.342E+00 -.603E+01 -.569E+01 -.404E-05 -.464E-04 -.515E-06
-.485E+02 0.154E+02 0.520E+02 0.493E+02 -.156E+02 -.550E+02 -.717E+00 0.153E+00 0.299E+01 -.118E-04 -.408E-04 0.189E-04
-.733E+02 0.260E+02 -.192E+02 0.758E+02 -.269E+02 0.210E+02 -.245E+01 0.834E+00 -.171E+01 -.310E-04 -.315E-04 -.198E-04
0.357E+02 0.467E+02 0.925E+00 -.384E+02 -.481E+02 0.727E-01 0.263E+01 0.134E+01 -.984E+00 0.792E-04 0.213E-05 -.744E-05
0.508E+01 0.289E+01 0.544E+02 -.564E+01 -.104E+01 -.569E+02 0.547E+00 -.180E+01 0.251E+01 0.527E-04 -.455E-04 0.431E-04
0.324E+02 -.783E+00 -.310E+02 -.346E+02 0.273E+01 0.312E+02 0.232E+01 -.200E+01 -.190E+00 0.580E-04 -.258E-04 -.174E-04
0.165E+02 0.592E+02 -.257E+02 -.176E+02 -.620E+02 0.261E+02 0.111E+01 0.286E+01 -.370E+00 0.472E-04 0.925E-05 -.508E-04
-.301E+02 -.577E+02 -.568E+02 0.314E+02 0.649E+02 0.586E+02 -.130E+01 -.699E+01 -.175E+01 0.962E-05 -.738E-05 -.223E-04
-.776E+02 0.582E+02 -.460E+02 0.836E+02 -.626E+02 0.477E+02 -.577E+01 0.424E+01 -.156E+01 0.815E-05 -.573E-05 -.424E-04
-.714E+02 0.120E+02 0.649E+02 0.765E+02 -.105E+02 -.695E+02 -.512E+01 -.155E+01 0.471E+01 -.105E-03 0.112E-04 0.123E-03
-.362E+02 0.836E+02 -.328E+02 0.381E+02 -.889E+02 0.370E+02 -.194E+01 0.532E+01 -.429E+01 -.457E-04 0.159E-03 -.603E-04
-----------------------------------------------------------------------------------------------
0.349E+02 -.546E+02 -.334E+02 -.540E-12 -.171E-12 -.327E-12 -.349E+02 0.546E+02 0.334E+02 0.215E-02 -.241E-02 -.169E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55099 10.52596 4.96982 -0.013121 0.006022 -0.000513
8.11064 7.92264 4.23823 -0.005013 -0.011862 -0.000358
4.20444 9.10111 3.48929 -0.001762 0.001126 -0.004522
19.28080 12.80050 7.21864 0.183824 0.054850 0.005714
16.46348 11.67165 7.32931 -0.008158 -0.309262 0.009086
17.75685 15.53255 7.21833 0.005644 -0.000531 -0.001546
8.16899 9.78662 4.34385 -0.000685 -0.013242 -0.020415
5.15056 10.69516 3.75487 0.018228 0.014849 0.011993
10.91085 10.77317 5.48105 -0.030631 -0.053958 -0.001637
13.54474 9.45717 5.45756 -0.134718 0.107124 -0.131700
11.33872 8.42280 7.35624 -0.054769 -0.001340 0.033052
18.12504 11.52884 6.51537 -0.195231 -0.001149 0.285921
19.18513 14.52606 6.54496 0.059519 0.066947 0.012603
18.98137 8.45922 6.44823 -0.055964 -0.075157 -0.069930
17.03414 6.43395 5.39137 0.046780 -0.207182 -0.077407
16.88101 7.35055 8.32100 -0.216239 -0.022217 -0.379875
8.54556 10.44447 2.87463 0.013959 -0.013734 -0.010864
9.36619 10.19453 5.40615 -0.059403 0.032952 0.009417
5.88540 11.21561 2.34156 -0.003885 -0.007952 0.021622
4.08963 11.91610 4.16150 0.004845 0.002802 -0.002482
17.98046 11.68669 4.87473 -0.016677 -0.034117 0.039031
18.66788 10.01628 6.86399 0.109369 0.040593 0.010702
19.05373 14.30735 4.88947 0.001853 -0.000061 -0.024308
20.61194 15.35344 6.78079 0.020550 0.062377 0.000086
11.93095 9.50266 6.11486 0.182564 -0.008348 -0.184108
10.46748 9.18246 8.63534 -0.040346 0.015169 0.035401
14.07461 11.10240 5.45552 0.340004 0.177972 -0.128209
17.61867 7.41585 6.71510 0.065233 0.139796 0.323805
17.94169 7.72717 9.61415 -0.041806 -0.017488 0.030166
18.08047 5.17539 4.82657 0.025921 0.018746 0.015132
6.20308 9.95322 5.84704 0.000217 0.007071 -0.004602
6.78762 11.54259 5.33234 -0.003094 -0.007090 -0.005275
7.78193 10.84987 2.41396 -0.016780 0.006776 -0.012859
7.95571 7.46160 5.22487 -0.004115 -0.004426 0.013455
9.06190 7.54077 3.83708 0.000442 0.005032 -0.000228
7.30735 7.58063 3.56783 -0.001255 0.002192 -0.001723
3.40910 9.22534 2.73855 -0.003703 -0.000089 -0.003635
3.73815 8.74676 4.42222 0.000286 0.004604 -0.000255
4.87640 8.30477 3.13538 -0.001225 -0.004937 -0.000956
5.32950 11.67451 1.69289 -0.017401 0.014259 -0.015691
3.23809 11.66897 4.55153 -0.013734 -0.013540 0.009610
11.40306 11.16894 4.13611 -0.029852 -0.006053 -0.036687
10.88089 11.94511 6.39945 0.000872 0.040545 0.026717
14.30840 8.45650 6.27252 0.008747 0.051533 -0.037462
13.64835 9.10353 4.01349 -0.105844 -0.213840 -0.044353
10.40043 7.44436 6.74686 -0.064144 -0.088201 0.014248
12.52839 7.74346 7.93698 0.020514 -0.022246 0.022925
9.51929 9.51394 8.46640 0.040567 -0.011155 0.015586
10.94949 9.79273 9.29253 -0.024200 -0.010229 -0.013390
14.89314 11.35474 4.88669 -0.306006 -0.147689 -0.058664
14.21949 11.53308 6.36554 -0.230624 0.081585 0.074940
19.13154 12.81993 8.31122 0.052822 0.002069 -0.000763
20.29498 12.42230 7.03355 0.276318 0.079021 0.032071
18.36424 12.52096 4.53246 -0.019997 0.053246 -0.032342
16.41272 11.46092 8.40766 0.254143 0.214354 0.013904
15.91456 10.85121 6.85610 -0.246763 -0.035478 0.022688
15.95963 12.62062 7.09645 -0.010891 -0.006469 0.086968
17.73406 16.54110 6.77659 0.007890 -0.008359 0.002344
17.81785 15.64396 8.31250 0.005447 -0.000791 -0.006083
16.79434 15.05131 6.99041 -0.010622 -0.006977 -0.000317
19.29505 15.05530 4.32035 -0.004090 -0.002884 -0.010185
20.62281 16.05344 7.45131 0.000843 -0.001106 -0.015712
19.32465 8.36218 4.99697 0.015516 -0.006455 -0.007703
20.15559 8.05697 7.26978 0.036885 -0.029463 0.032304
15.78253 5.79526 5.88483 -0.025432 -0.008508 0.014220
16.78857 7.28961 4.20215 -0.011809 0.051304 -0.062507
15.76409 8.34144 8.42041 0.077596 -0.050277 0.028785
16.36301 5.96182 8.49346 0.022392 0.009943 0.027049
18.13095 8.69407 9.84527 0.027453 0.202699 0.069555
18.74472 7.14703 9.81816 0.200627 -0.145917 0.067419
18.82292 5.40200 4.16529 -0.070414 -0.032883 0.069165
18.36932 4.42090 5.44946 -0.027468 0.075102 -0.078417
-----------------------------------------------------------------------------------
total drift: -0.029537 -0.028295 -0.015975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2268680790 eV
energy without entropy= -383.2664440004 energy(sigma->0) = -383.24006005
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.506 0.013 2.193
5 0.674 1.517 0.017 2.209
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.317 1.948
9 0.678 0.962 0.267 1.907
10 0.681 0.988 0.238 1.906
11 0.680 0.987 0.239 1.905
12 0.667 0.974 0.345 1.986
13 0.672 0.961 0.320 1.953
14 0.674 0.968 0.276 1.917
15 0.679 0.983 0.237 1.900
16 0.680 0.979 0.235 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.948 0.010 4.203
22 1.234 2.981 0.005 4.219
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.974 2.199 0.006 3.179
26 0.963 2.234 0.014 3.212
27 0.974 2.221 0.015 3.210
28 0.974 2.195 0.006 3.175
29 0.963 2.246 0.014 3.223
30 0.964 2.230 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 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 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.158 0.004 0.000 0.162
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.148 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.163 0.002 0.000 0.165
57 0.162 0.002 0.000 0.165
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 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.83 3.05 92.00
total amount of memory used by VASP MPI-rank0 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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): 679.195
User time (sec): 605.358
System time (sec): 73.837
Elapsed time (sec): 681.655
Maximum memory used (kb): 1305868.
Average memory used (kb): N/A
Minor page faults: 421807
Major page faults: 0
Voluntary context switches: 12649