iterations/neb0_image08_iter17_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 01:27:40
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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.375 0.417 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.465 0.515 0.412- 39 1.09 37 1.10 38 1.10 8 1.84
4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.518 0.394 0.464- 55 1.09 57 1.10 56 1.10 12 1.85
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.571 0.418- 20 1.66 19 1.68 3 1.84 1 1.86
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.576 0.389 0.426- 21 1.65 22 1.65 5 1.85 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.347 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.470 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.515- 40 0.97 8 1.68
20 0.417 0.621 0.330- 41 0.97 8 1.66
21 0.605 0.341 0.494- 54 0.98 12 1.65
22 0.597 0.466 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.210- 62 0.97 13 1.67
25 0.218 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 16 1.75 15 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72
30 0.685 0.639 0.633- 72 1.02 71 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.10
32 0.337 0.563 0.401- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.522- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.539 0.413- 3 1.10
38 0.464 0.482 0.353- 3 1.10
39 0.464 0.482 0.470- 3 1.09
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.503 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.205 0.417 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.500 0.425 0.416- 5 1.09
56 0.515 0.420 0.529- 5 1.10
57 0.499 0.347 0.466- 5 1.10
58 0.493 0.204 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.49
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.02
72 0.702 0.678 0.606- 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)
0.362139160 0.525712660 0.423559290
0.375004030 0.416578900 0.569970750
0.465056330 0.514669030 0.411652930
0.579682200 0.357098130 0.308172010
0.517747350 0.394048260 0.464188740
0.502721840 0.257460470 0.266792080
0.343308380 0.492504550 0.534653710
0.416344600 0.570519610 0.418402500
0.238077350 0.476098590 0.557246650
0.182437420 0.393102860 0.680571000
0.234065770 0.327387580 0.524693080
0.576205250 0.389243940 0.425808010
0.563622530 0.268040740 0.290403630
0.641042250 0.510387200 0.458994530
0.632097990 0.619288120 0.596444940
0.601730020 0.645272780 0.406996790
0.346627060 0.552758780 0.609850880
0.290454930 0.470414590 0.526645060
0.418887520 0.612675940 0.515265000
0.417069730 0.620593560 0.329828460
0.605063070 0.340929770 0.493804200
0.597253240 0.465597720 0.430295160
0.578918100 0.229398830 0.384640720
0.593326400 0.231155020 0.210479430
0.218468470 0.397402550 0.588701290
0.235290460 0.339705450 0.411070910
0.134897690 0.441399760 0.673419910
0.625597150 0.591487100 0.486076450
0.612856990 0.625945780 0.297343240
0.684928090 0.639160440 0.632875190
0.362028090 0.485263800 0.373509090
0.337161650 0.562601100 0.401489040
0.370389980 0.584954460 0.596803090
0.371665620 0.375553060 0.521521410
0.362337030 0.398500150 0.634485380
0.410712230 0.427529720 0.578287690
0.497874820 0.538847830 0.412573570
0.463674120 0.482250580 0.352547030
0.464140970 0.482388360 0.470355310
0.444495050 0.641517790 0.524673540
0.446207880 0.627500620 0.303091160
0.232344520 0.521804800 0.635226920
0.212608890 0.502720730 0.479524130
0.169566520 0.321418060 0.688715190
0.205485700 0.417477830 0.762442780
0.279993010 0.305739900 0.549631040
0.200926940 0.274015230 0.545043870
0.261709450 0.363805660 0.383202290
0.206803290 0.350478810 0.377148930
0.134732440 0.489018150 0.697121630
0.112245820 0.435477410 0.623595480
0.560166660 0.388928970 0.262440250
0.614922260 0.362276750 0.288519530
0.602033110 0.294019390 0.476059070
0.500495340 0.424843120 0.415646320
0.514909350 0.419654160 0.529101320
0.499269480 0.346712420 0.465893830
0.493395340 0.204339160 0.262171610
0.493447400 0.281580640 0.203412800
0.482306320 0.280293840 0.319595710
0.581606530 0.181055640 0.382431660
0.580115800 0.227043580 0.151779180
0.663162730 0.481767690 0.539660220
0.672840040 0.510152610 0.382339970
0.604613590 0.681352730 0.602957890
0.615774940 0.566341840 0.657994840
0.551940540 0.644425600 0.414611640
0.618686800 0.714161230 0.425062930
0.596496550 0.587604110 0.267316740
0.644397350 0.629583700 0.273154810
0.706315230 0.601849350 0.650583690
0.701911230 0.678237040 0.605517190
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)
0.36213916 0.52571266 0.42355929
0.37500403 0.41657890 0.56997075
0.46505633 0.51466903 0.41165293
0.57968220 0.35709813 0.30817201
0.51774735 0.39404826 0.46418874
0.50272184 0.25746047 0.26679208
0.34330838 0.49250455 0.53465371
0.41634460 0.57051961 0.41840250
0.23807735 0.47609859 0.55724665
0.18243742 0.39310286 0.68057100
0.23406577 0.32738758 0.52469308
0.57620525 0.38924394 0.42580801
0.56362253 0.26804074 0.29040363
0.64104225 0.51038720 0.45899453
0.63209799 0.61928812 0.59644494
0.60173002 0.64527278 0.40699679
0.34662706 0.55275878 0.60985088
0.29045493 0.47041459 0.52664506
0.41888752 0.61267594 0.51526500
0.41706973 0.62059356 0.32982846
0.60506307 0.34092977 0.49380420
0.59725324 0.46559772 0.43029516
0.57891810 0.22939883 0.38464072
0.59332640 0.23115502 0.21047943
0.21846847 0.39740255 0.58870129
0.23529046 0.33970545 0.41107091
0.13489769 0.44139976 0.67341991
0.62559715 0.59148710 0.48607645
0.61285699 0.62594578 0.29734324
0.68492809 0.63916044 0.63287519
0.36202809 0.48526380 0.37350909
0.33716165 0.56260110 0.40148904
0.37038998 0.58495446 0.59680309
0.37166562 0.37555306 0.52152141
0.36233703 0.39850015 0.63448538
0.41071223 0.42752972 0.57828769
0.49787482 0.53884783 0.41257357
0.46367412 0.48225058 0.35254703
0.46414097 0.48238836 0.47035531
0.44449505 0.64151779 0.52467354
0.44620788 0.62750062 0.30309116
0.23234452 0.52180480 0.63522692
0.21260889 0.50272073 0.47952413
0.16956652 0.32141806 0.68871519
0.20548570 0.41747783 0.76244278
0.27999301 0.30573990 0.54963104
0.20092694 0.27401523 0.54504387
0.26170945 0.36380566 0.38320229
0.20680329 0.35047881 0.37714893
0.13473244 0.48901815 0.69712163
0.11224582 0.43547741 0.62359548
0.56016666 0.38892897 0.26244025
0.61492226 0.36227675 0.28851953
0.60203311 0.29401939 0.47605907
0.50049534 0.42484312 0.41564632
0.51490935 0.41965416 0.52910132
0.49926948 0.34671242 0.46589383
0.49339534 0.20433916 0.26217161
0.49344740 0.28158064 0.20341280
0.48230632 0.28029384 0.31959571
0.58160653 0.18105564 0.38243166
0.58011580 0.22704358 0.15177918
0.66316273 0.48176769 0.53966022
0.67284004 0.51015261 0.38233997
0.60461359 0.68135273 0.60295789
0.61577494 0.56634184 0.65799484
0.55194054 0.64442560 0.41461164
0.61868680 0.71416123 0.42506293
0.59649655 0.58760411 0.26731674
0.64439735 0.62958370 0.27315481
0.70631523 0.60184935 0.65058369
0.70191123 0.67823704 0.60551719
position of ions in cartesian coordinates (Angst):
10.86417480 10.51425320 6.35338935
11.25012090 8.33157800 8.54956125
13.95168990 10.29338060 6.17479395
17.39046600 7.14196260 4.62258015
15.53242050 7.88096520 6.96283110
15.08165520 5.14920940 4.00188120
10.29925140 9.85009100 8.01980565
12.49033800 11.41039220 6.27603750
7.14232050 9.52197180 8.35869975
5.47312260 7.86205720 10.20856500
7.02197310 6.54775160 7.87039620
17.28615750 7.78487880 6.38712015
16.90867590 5.36081480 4.35605445
19.23126750 10.20774400 6.88491795
18.96293970 12.38576240 8.94667410
18.05190060 12.90545560 6.10495185
10.39881180 11.05517560 9.14776320
8.71364790 9.40829180 7.89967590
12.56662560 12.25351880 7.72897500
12.51209190 12.41187120 4.94742690
18.15189210 6.81859540 7.40706300
17.91759720 9.31195440 6.45442740
17.36754300 4.58797660 5.76961080
17.79979200 4.62310040 3.15719145
6.55405410 7.94805100 8.83051935
7.05871380 6.79410900 6.16606365
4.04693070 8.82799520 10.10129865
18.76791450 11.82974200 7.29114675
18.38570970 12.51891560 4.46014860
20.54784270 12.78320880 9.49312785
10.86084270 9.70527600 5.60263635
10.11484950 11.25202200 6.02233560
11.11169940 11.69908920 8.95204635
11.14996860 7.51106120 7.82282115
10.87011090 7.97000300 9.51728070
12.32136690 8.55059440 8.67431535
14.93624460 10.77695660 6.18860355
13.91022360 9.64501160 5.28820545
13.92422910 9.64776720 7.05532965
13.33485150 12.83035580 7.87010310
13.38623640 12.55001240 4.54636740
6.97033560 10.43609600 9.52840380
6.37826670 10.05441460 7.19286195
5.08699560 6.42836120 10.33072785
6.16457100 8.34955660 11.43664170
8.39979030 6.11479800 8.24446560
6.02780820 5.48030460 8.17565805
7.85128350 7.27611320 5.74803435
6.20409870 7.00957620 5.65723395
4.04197320 9.78036300 10.45682445
3.36737460 8.70954820 9.35393220
16.80499980 7.77857940 3.93660375
18.44766780 7.24553500 4.32779295
18.06099330 5.88038780 7.14088605
15.01486020 8.49686240 6.23469480
15.44728050 8.39308320 7.93651980
14.97808440 6.93424840 6.98840745
14.80186020 4.08678320 3.93257415
14.80342200 5.63161280 3.05119200
14.46918960 5.60587680 4.79393565
17.44819590 3.62111280 5.73647490
17.40347400 4.54087160 2.27668770
19.89488190 9.63535380 8.09490330
20.18520120 10.20305220 5.73509955
18.13840770 13.62705460 9.04436835
18.47324820 11.32683680 9.86992260
16.55821620 12.88851200 6.21917460
18.56060400 14.28322460 6.37594395
17.89489650 11.75208220 4.00975110
19.33192050 12.59167400 4.09732215
21.18945690 12.03698700 9.75875535
21.05733690 13.56474080 9.08275785
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2387
Maximum index for augmentation-charges 4253 (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) : 0.1509618E+04 (-0.4356181E+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 = 15733.21220157
-Hartree energ DENC = -21247.40021510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32403593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00224048
eigenvalues EBANDS = -1046.36558076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.61815336 eV
energy without entropy = 1509.62039383 energy(sigma->0) = 1509.61890018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1256558E+04 (-0.1178990E+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 = 15733.21220157
-Hartree energ DENC = -21247.40021510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32403593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01732307
eigenvalues EBANDS = -2302.94342803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.05986963 eV
energy without entropy = 253.04254656 energy(sigma->0) = 253.05409527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6106001E+03 (-0.6061418E+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 = 15733.21220157
-Hartree energ DENC = -21247.40021510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32403593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02256098
eigenvalues EBANDS = -2913.54880777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.54027220 eV
energy without entropy = -357.56283318 energy(sigma->0) = -357.54779253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7536689E+02 (-0.7502184E+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 = 15733.21220157
-Hartree energ DENC = -21247.40021510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32403593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026945
eigenvalues EBANDS = -2988.92340135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.90715732 eV
energy without entropy = -432.93742676 energy(sigma->0) = -432.91724713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1725807E+01 (-0.1722815E+01)
number of electron 184.0000036 magnetization
augmentation part 8.2873121 magnetization
Broyden mixing:
rms(total) = 0.42705E+01 rms(broyden)= 0.42680E+01
rms(prec ) = 0.44304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -21247.40021510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32403593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037937
eigenvalues EBANDS = -2990.64931791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.63296395 eV
energy without entropy = -434.66334332 energy(sigma->0) = -434.64309040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4603046E+02 (-0.1495797E+02)
number of electron 184.0000033 magnetization
augmentation part 6.3945167 magnetization
Broyden mixing:
rms(total) = 0.20866E+01 rms(broyden)= 0.20858E+01
rms(prec ) = 0.21245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -21673.26690077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.61171262
PAW double counting = 10145.93892557 -10000.45364411
entropy T*S EENTRO = 0.04185446
eigenvalues EBANDS = -2538.92835424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.60249930 eV
energy without entropy = -388.64435376 energy(sigma->0) = -388.61645079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3531368E+01 (-0.1242156E+01)
number of electron 184.0000034 magnetization
augmentation part 6.1043593 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
1.2920 1.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -21813.88691607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.82301586
PAW double counting = 15082.89261711 -14938.13488468
entropy T*S EENTRO = 0.04301967
eigenvalues EBANDS = -2402.26189056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.07113150 eV
energy without entropy = -385.11415117 energy(sigma->0) = -385.08547139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1416685E+01 (-0.2441490E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1979931 magnetization
Broyden mixing:
rms(total) = 0.42862E+00 rms(broyden)= 0.42855E+00
rms(prec ) = 0.44695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.2656 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -21885.10923117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.82444235
PAW double counting = 17341.17793978 -17196.64128111
entropy T*S EENTRO = 0.02633075
eigenvalues EBANDS = -2333.38655423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65444647 eV
energy without entropy = -383.68077722 energy(sigma->0) = -383.66322339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5384388E+00 (-0.8570383E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1685025 magnetization
Broyden mixing:
rms(total) = 0.11651E+00 rms(broyden)= 0.11631E+00
rms(prec ) = 0.13635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.3046 1.1063 0.9630 0.9630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -21965.09750604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94836165
PAW double counting = 19007.92465765 -18863.68812391
entropy T*S EENTRO = 0.02639000
eigenvalues EBANDS = -2256.68369415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11600763 eV
energy without entropy = -383.14239763 energy(sigma->0) = -383.12480430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5877225E-01 (-0.3179128E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1597811 magnetization
Broyden mixing:
rms(total) = 0.82688E-01 rms(broyden)= 0.82474E-01
rms(prec ) = 0.98298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
2.2505 1.3758 1.0328 1.0328 0.5842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -21982.37644515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45652593
PAW double counting = 19093.11172985 -18948.84465850
entropy T*S EENTRO = 0.03699605
eigenvalues EBANDS = -2239.89529073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05723538 eV
energy without entropy = -383.09423143 energy(sigma->0) = -383.06956740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2868460E-01 (-0.3811687E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1562619 magnetization
Broyden mixing:
rms(total) = 0.59691E-01 rms(broyden)= 0.59667E-01
rms(prec ) = 0.74245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.2507 1.5245 1.1954 1.1954 0.9500 0.7171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -21995.23516959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70722142
PAW double counting = 19082.36857318 -18938.04959696
entropy T*S EENTRO = 0.04225018
eigenvalues EBANDS = -2227.31573619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02855079 eV
energy without entropy = -383.07080097 energy(sigma->0) = -383.04263418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.3862636E-02 (-0.2321779E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1543651 magnetization
Broyden mixing:
rms(total) = 0.10565E+00 rms(broyden)= 0.10529E+00
rms(prec ) = 0.12109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
2.3485 2.3485 1.1520 1.1520 0.9691 0.5240 0.5240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22013.30201519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06280931
PAW double counting = 19088.08179175 -18943.71066543
entropy T*S EENTRO = 0.04127660
eigenvalues EBANDS = -2209.65179236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02468815 eV
energy without entropy = -383.06596475 energy(sigma->0) = -383.03844702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2320559E-01 (-0.1927350E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1546538 magnetization
Broyden mixing:
rms(total) = 0.36978E-01 rms(broyden)= 0.36285E-01
rms(prec ) = 0.45653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.4309 2.4309 1.1578 1.1578 0.9949 0.5515 0.5090 0.5090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22025.62373805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26413089
PAW double counting = 19066.18929600 -18921.77317976
entropy T*S EENTRO = 0.03976065
eigenvalues EBANDS = -2197.55165945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00148256 eV
energy without entropy = -383.04124321 energy(sigma->0) = -383.01473611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1976938E-02 (-0.1569061E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1528702 magnetization
Broyden mixing:
rms(total) = 0.21306E-01 rms(broyden)= 0.21262E-01
rms(prec ) = 0.30644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
2.7262 2.7262 1.0527 1.0527 0.9970 0.9970 0.6030 0.6030 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22031.10056083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34946113
PAW double counting = 19062.95723752 -18918.53447683
entropy T*S EENTRO = 0.04002822
eigenvalues EBANDS = -2192.16905587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00345950 eV
energy without entropy = -383.04348772 energy(sigma->0) = -383.01680224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5001027E-02 (-0.2029815E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1512454 magnetization
Broyden mixing:
rms(total) = 0.31419E-01 rms(broyden)= 0.31330E-01
rms(prec ) = 0.37265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
3.2026 2.5399 1.1227 1.1227 1.0507 0.9846 0.9846 0.5047 0.5047 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22041.46468563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48742258
PAW double counting = 19040.04900325 -18895.60701111
entropy T*S EENTRO = 0.03860319
eigenvalues EBANDS = -2181.96569998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00846053 eV
energy without entropy = -383.04706371 energy(sigma->0) = -383.02132826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6059577E-02 (-0.1792631E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1503656 magnetization
Broyden mixing:
rms(total) = 0.17671E-01 rms(broyden)= 0.17508E-01
rms(prec ) = 0.22413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
3.3942 2.4681 1.3447 1.3447 0.9662 0.9662 1.0485 0.8766 0.4948 0.4948
0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22047.99635803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55946882
PAW double counting = 19029.69628014 -18885.24890332
entropy T*S EENTRO = 0.04050831
eigenvalues EBANDS = -2175.51942319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01452010 eV
energy without entropy = -383.05502842 energy(sigma->0) = -383.02802287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1014327E-01 (-0.2468056E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1497009 magnetization
Broyden mixing:
rms(total) = 0.91462E-02 rms(broyden)= 0.91206E-02
rms(prec ) = 0.12894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
4.0781 2.5222 2.0100 1.2721 1.0511 1.0511 0.9932 0.9224 0.9224 0.4929
0.4929 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22053.68222971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60552465
PAW double counting = 19025.99323919 -18881.54718880
entropy T*S EENTRO = 0.03936838
eigenvalues EBANDS = -2169.88728425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02466338 eV
energy without entropy = -383.06403176 energy(sigma->0) = -383.03778617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1244380E-01 (-0.2495575E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1500110 magnetization
Broyden mixing:
rms(total) = 0.93378E-02 rms(broyden)= 0.93260E-02
rms(prec ) = 0.11267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
5.1618 2.5529 2.3853 1.0492 1.0492 1.2351 1.1088 1.1088 0.7927 0.7927
0.4974 0.4974 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22060.55696229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63812271
PAW double counting = 19014.37081865 -18869.92161782
entropy T*S EENTRO = 0.03995814
eigenvalues EBANDS = -2163.06133373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03710718 eV
energy without entropy = -383.07706532 energy(sigma->0) = -383.05042656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6709421E-02 (-0.9951852E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1499000 magnetization
Broyden mixing:
rms(total) = 0.48459E-02 rms(broyden)= 0.48352E-02
rms(prec ) = 0.59709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4555
5.5987 2.4982 2.4982 1.3061 1.3061 1.1706 1.0874 1.0874 0.8666 0.8666
0.7229 0.4962 0.4962 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22063.79768328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65383746
PAW double counting = 19013.34461404 -18868.89451606
entropy T*S EENTRO = 0.03954269
eigenvalues EBANDS = -2159.84351860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04381660 eV
energy without entropy = -383.08335929 energy(sigma->0) = -383.05699750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6319498E-02 (-0.4367161E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1494756 magnetization
Broyden mixing:
rms(total) = 0.40487E-02 rms(broyden)= 0.40225E-02
rms(prec ) = 0.48555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
6.3027 2.9268 2.4200 1.4660 1.4660 1.0778 1.0778 1.1927 0.9507 0.9507
0.8054 0.8054 0.4959 0.4959 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22064.91228020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65089202
PAW double counting = 19018.32955253 -18873.87867876
entropy T*S EENTRO = 0.03917867
eigenvalues EBANDS = -2158.73270752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05013610 eV
energy without entropy = -383.08931477 energy(sigma->0) = -383.06319566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4674197E-02 (-0.2013076E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1495980 magnetization
Broyden mixing:
rms(total) = 0.31487E-02 rms(broyden)= 0.31474E-02
rms(prec ) = 0.37057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
7.1457 3.2924 2.3467 2.0051 1.3501 1.1017 1.1017 1.1169 1.1169 0.9056
0.9056 0.9739 0.8316 0.4960 0.4960 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22065.68437407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64307824
PAW double counting = 19021.19029418 -18876.73870524
entropy T*S EENTRO = 0.03921519
eigenvalues EBANDS = -2157.95822576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05481030 eV
energy without entropy = -383.09402549 energy(sigma->0) = -383.06788203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3729043E-02 (-0.2176345E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1496084 magnetization
Broyden mixing:
rms(total) = 0.13048E-02 rms(broyden)= 0.12979E-02
rms(prec ) = 0.15894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
7.4569 3.7624 2.3075 2.3075 1.3403 1.3403 1.0797 1.0797 1.1262 1.1262
0.8952 0.8952 0.8268 0.8268 0.4960 0.4960 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22066.07540683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63703404
PAW double counting = 19023.34638778 -18878.89416283
entropy T*S EENTRO = 0.03932440
eigenvalues EBANDS = -2157.56562306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05853934 eV
energy without entropy = -383.09786374 energy(sigma->0) = -383.07164747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1479609E-02 (-0.6597894E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1494424 magnetization
Broyden mixing:
rms(total) = 0.78238E-03 rms(broyden)= 0.78005E-03
rms(prec ) = 0.96876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
7.7290 4.0287 2.4085 2.4085 1.5150 1.5150 1.1582 1.1582 1.0670 1.0670
0.8825 0.8825 0.8722 0.8722 0.8301 0.4960 0.4960 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22066.18168339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63475956
PAW double counting = 19023.82102610 -18879.36906830
entropy T*S EENTRO = 0.03934835
eigenvalues EBANDS = -2157.45830843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06001895 eV
energy without entropy = -383.09936730 energy(sigma->0) = -383.07313506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7784873E-03 (-0.3020714E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1494199 magnetization
Broyden mixing:
rms(total) = 0.62730E-03 rms(broyden)= 0.62645E-03
rms(prec ) = 0.74142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7202
8.1999 4.6230 2.5788 2.5788 1.6513 1.6513 1.0886 1.0886 1.2460 1.1114
1.1114 0.8983 0.8983 0.8679 0.8608 0.8608 0.4960 0.4960 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22066.20137125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63289573
PAW double counting = 19022.73292004 -18878.28089067
entropy T*S EENTRO = 0.03936361
eigenvalues EBANDS = -2157.43762206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06079743 eV
energy without entropy = -383.10016104 energy(sigma->0) = -383.07391864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5046032E-03 (-0.2212320E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1494693 magnetization
Broyden mixing:
rms(total) = 0.34285E-03 rms(broyden)= 0.34258E-03
rms(prec ) = 0.41624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7306
8.4051 4.9033 2.5885 2.5885 1.7801 1.7801 1.1551 1.1551 1.3123 1.0451
1.0451 1.0246 1.0246 0.9016 0.9016 0.8166 0.8166 0.4960 0.4960 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22066.23139220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63230347
PAW double counting = 19022.27627583 -18877.82422005
entropy T*S EENTRO = 0.03936772
eigenvalues EBANDS = -2157.40754398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06130204 eV
energy without entropy = -383.10066976 energy(sigma->0) = -383.07442461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1708438E-03 (-0.9246408E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1495289 magnetization
Broyden mixing:
rms(total) = 0.37746E-03 rms(broyden)= 0.37717E-03
rms(prec ) = 0.42214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
8.5581 5.1198 2.6635 2.6635 1.5756 1.5756 1.1267 1.1267 1.3556 1.3556
1.1273 1.1273 1.1852 0.9071 0.9071 0.8611 0.8611 0.8088 0.4960 0.4960
0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22066.23092533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63200026
PAW double counting = 19022.11251313 -18877.66053027
entropy T*S EENTRO = 0.03937203
eigenvalues EBANDS = -2157.40780987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06147288 eV
energy without entropy = -383.10084492 energy(sigma->0) = -383.07459689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8415209E-04 (-0.2937035E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1495119 magnetization
Broyden mixing:
rms(total) = 0.24423E-03 rms(broyden)= 0.24415E-03
rms(prec ) = 0.28638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7427
8.6637 5.3979 3.0316 2.4852 1.8274 1.8274 1.2245 1.2245 1.2881 1.2881
1.1103 1.1103 1.0787 0.9948 0.9948 0.8967 0.8967 0.8149 0.8149 0.4960
0.4960 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22066.23006384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63207848
PAW double counting = 19022.05710445 -18877.60512331
entropy T*S EENTRO = 0.03937385
eigenvalues EBANDS = -2157.40883382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06155703 eV
energy without entropy = -383.10093088 energy(sigma->0) = -383.07468165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5701974E-04 (-0.3505163E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1494703 magnetization
Broyden mixing:
rms(total) = 0.21314E-03 rms(broyden)= 0.21299E-03
rms(prec ) = 0.23904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7483
8.7029 5.6388 3.1434 2.5109 1.9427 1.9427 1.1944 1.1944 1.4646 1.2472
1.2472 1.2402 1.0758 1.0758 0.4960 0.4960 0.3762 0.9085 0.9085 0.8630
0.8630 0.8395 0.8395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22066.22992670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63227029
PAW double counting = 19022.11464575 -18877.66266447
entropy T*S EENTRO = 0.03936691
eigenvalues EBANDS = -2157.40921300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06161405 eV
energy without entropy = -383.10098096 energy(sigma->0) = -383.07473636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3691757E-04 (-0.1294722E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1494743 magnetization
Broyden mixing:
rms(total) = 0.73195E-04 rms(broyden)= 0.72739E-04
rms(prec ) = 0.94549E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7928
8.8456 5.9255 3.6130 2.5236 2.5236 1.8220 1.8220 1.2669 1.2669 1.2166
1.2166 1.2573 0.3762 0.4960 0.4960 1.0577 1.0577 0.9188 0.9188 0.9246
0.9246 0.9173 0.8198 0.8198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22066.22766853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63217111
PAW double counting = 19022.11041621 -18877.65847549
entropy T*S EENTRO = 0.03935853
eigenvalues EBANDS = -2157.41135997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06165097 eV
energy without entropy = -383.10100950 energy(sigma->0) = -383.07477048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2662574E-04 (-0.1957164E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1494951 magnetization
Broyden mixing:
rms(total) = 0.19824E-03 rms(broyden)= 0.19804E-03
rms(prec ) = 0.20868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7618
8.8722 6.0480 3.8328 2.5493 2.5493 1.7852 1.7852 1.1633 1.1633 1.1601
1.1601 1.2465 0.3762 0.4960 0.4960 1.0579 1.0579 0.9488 0.9488 0.8860
0.8860 0.9458 0.9458 0.8424 0.8424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22066.22547076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63212928
PAW double counting = 19022.12321235 -18877.67126023
entropy T*S EENTRO = 0.03935269
eigenvalues EBANDS = -2157.41354809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06167760 eV
energy without entropy = -383.10103029 energy(sigma->0) = -383.07479516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5669393E-05 (-0.3662668E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1494951 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15733.21220157
-Hartree energ DENC = -22066.22467101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63217129
PAW double counting = 19022.13715079 -18877.68518446
entropy T*S EENTRO = 0.03935418
eigenvalues EBANDS = -2157.41441122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06168327 eV
energy without entropy = -383.10103745 energy(sigma->0) = -383.07480133
--------------------------------------------------------------------------------------------------------
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 -57.6343 2 -57.5510 3 -57.8128 4 -57.7283 5 -57.4201
6 -58.0574 7 -93.1928 8 -93.4034 9 -93.3042 10 -93.0182
11 -92.9717 12 -93.1982 13 -93.6189 14 -93.3302 15 -93.0492
16 -93.2223 17 -79.4864 18 -79.9298 19 -80.4142 20 -80.1261
21 -79.5261 22 -79.9922 23 -80.5272 24 -80.3023 25 -72.1844
26 -72.3640 27 -72.5086 28 -72.1876 29 -72.6927 30 -72.3960
31 -41.7449 32 -41.6919 33 -43.5355 34 -41.3637 35 -41.3071
36 -41.3915 37 -41.7756 38 -41.8671 39 -41.7805 40 -44.7440
41 -44.5368 42 -40.0599 43 -39.9635 44 -40.0234 45 -40.0167
46 -39.9291 47 -40.0053 48 -43.0739 49 -43.0893 50 -43.2013
51 -43.2158 52 -41.8748 53 -41.7788 54 -43.6293 55 -41.5748
56 -41.3864 57 -41.4500 58 -41.8365 59 -41.8945 60 -41.8282
61 -44.8345 62 -44.7376 63 -40.0867 64 -40.0419 65 -40.1215
66 -40.0984 67 -40.1883 68 -40.1906 69 -43.4149 70 -43.3840
71 -43.1024 72 -43.1168
E-fermi : -5.3570 XC(G=0): -1.0302 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0874 2.00000
2 -24.9133 2.00000
3 -24.5228 2.00000
4 -24.4138 2.00000
5 -24.2935 2.00000
6 -24.2208 2.00000
7 -23.7726 2.00000
8 -23.6956 2.00000
9 -20.8824 2.00000
10 -20.6920 2.00000
11 -20.5527 2.00000
12 -20.5070 2.00000
13 -19.8288 2.00000
14 -19.7432 2.00000
15 -17.5200 2.00000
16 -17.3175 2.00000
17 -16.9607 2.00000
18 -16.7400 2.00000
19 -16.4554 2.00000
20 -16.2767 2.00000
21 -13.7568 2.00000
22 -13.7317 2.00000
23 -13.4825 2.00000
24 -13.2924 2.00000
25 -13.0520 2.00000
26 -12.9824 2.00000
27 -12.5542 2.00000
28 -12.4165 2.00000
29 -12.3764 2.00000
30 -12.3334 2.00000
31 -11.8199 2.00000
32 -11.7862 2.00000
33 -11.7717 2.00000
34 -11.6172 2.00000
35 -11.5201 2.00000
36 -11.4823 2.00000
37 -10.7586 2.00000
38 -10.6659 2.00000
39 -10.4071 2.00000
40 -10.3526 2.00000
41 -10.1558 2.00000
42 -10.0769 2.00000
43 -9.9148 2.00000
44 -9.8731 2.00000
45 -9.8332 2.00000
46 -9.8215 2.00000
47 -9.7533 2.00000
48 -9.6782 2.00000
49 -9.5475 2.00000
50 -9.5253 2.00000
51 -9.4476 2.00000
52 -9.3834 2.00000
53 -9.2547 2.00000
54 -9.2005 2.00000
55 -9.1437 2.00000
56 -9.0808 2.00000
57 -8.8719 2.00000
58 -8.8259 2.00000
59 -8.7814 2.00000
60 -8.6744 2.00000
61 -8.6324 2.00000
62 -8.4587 2.00000
63 -8.3584 2.00000
64 -8.2702 2.00000
65 -8.2415 2.00000
66 -8.1682 2.00000
67 -8.0747 2.00000
68 -7.9882 2.00000
69 -7.8684 2.00000
70 -7.7848 2.00000
71 -7.7484 2.00000
72 -7.5778 2.00000
73 -7.5103 2.00000
74 -7.4283 2.00000
75 -7.3585 2.00000
76 -7.2676 2.00000
77 -7.2260 2.00000
78 -7.2095 2.00000
79 -7.0801 2.00000
80 -7.0359 2.00000
81 -6.8873 2.00000
82 -6.8244 2.00000
83 -6.7417 2.00000
84 -6.5145 2.00000
85 -6.2986 2.00000
86 -6.2726 2.00000
87 -6.0602 2.00001
88 -5.9334 2.00036
89 -5.8642 2.00197
90 -5.5839 2.06809
91 -5.5429 2.03233
92 -5.4908 1.89725
93 -0.9728 -0.00000
94 -0.6992 -0.00000
95 -0.5990 -0.00000
96 -0.4770 -0.00000
97 -0.3083 -0.00000
98 -0.2780 -0.00000
99 -0.1171 -0.00000
100 -0.0195 0.00000
101 0.0398 0.00000
102 0.1663 0.00000
103 0.2019 0.00000
104 0.2352 0.00000
105 0.2879 0.00000
106 0.3383 0.00000
107 0.4017 0.00000
108 0.4195 0.00000
109 0.4859 0.00000
110 0.5249 0.00000
111 0.5315 0.00000
112 0.5659 0.00000
113 0.6252 0.00000
114 0.6707 0.00000
115 0.7040 0.00000
116 0.7247 0.00000
117 0.7449 0.00000
118 0.7780 0.00000
119 0.8126 0.00000
120 0.8522 0.00000
121 0.8669 0.00000
122 0.8855 0.00000
123 0.9045 0.00000
124 0.9336 0.00000
125 0.9761 0.00000
126 1.0264 0.00000
127 1.0510 0.00000
128 1.0702 0.00000
129 1.0868 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
10.183 13.541 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.541 18.005 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.319 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.443
-0.001 -0.001 8.451 0.004 -0.005 -18.671 -0.008 0.009
0.011 0.014 0.004 8.443 0.002 -0.008 -18.656 -0.003
0.004 0.006 -0.005 0.002 8.443 0.009 -0.003 -18.657
total augmentation occupancy for first ion, spin component: 1
7.275 -3.085 0.028 -0.197 -0.118 0.004 -0.031 -0.018
-3.085 1.334 -0.022 0.159 0.087 -0.002 0.017 0.010
0.028 -0.022 1.592 -0.006 0.002 0.137 0.004 -0.006
-0.197 0.159 -0.006 1.602 -0.006 0.004 0.129 0.002
-0.118 0.087 0.002 -0.006 1.597 -0.006 0.001 0.128
0.004 -0.002 0.137 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.004 0.129 0.001 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 3069.46349 5827.66916 6836.06709 1250.44705 1099.24805 -1016.73031
Hartree 5122.90456 7861.17312 9082.13842 1027.84673 935.45931 -970.71022
E(xc) -724.47352 -723.97766 -724.59786 0.60660 0.40619 0.03420
Local -10171.61583-15652.82603-17923.26151 -2235.52110 -2020.54779 2000.10284
n-local -63.40039 -63.79979 -65.78118 0.91490 0.47336 0.81017
augment 9.96529 9.35135 11.77908 -2.20964 -0.58890 -0.51889
Kinetic 2736.07459 2722.08553 2759.51869 -45.25302 -14.94176 -12.32385
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3190708 -7.5615733 -11.3745399 -3.1684762 -0.4915374 0.6639318
in kB -1.4809585 -1.3461090 -2.0248922 -0.5640512 -0.0875033 0.1181929
external PRESSURE = -1.6173199 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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0.151E+02 0.311E+02 0.111E+03 -.183E+02 -.319E+02 -.119E+03 0.318E+01 0.826E+00 0.763E+01 -.879E-04 0.181E-04 -.133E-03
-.586E+02 0.207E+02 -.401E+02 0.600E+02 -.220E+02 0.426E+02 -.137E+01 0.125E+01 -.248E+01 -.260E-04 0.396E-04 0.116E-04
-.711E+02 0.128E+01 0.336E+02 0.730E+02 -.130E+01 -.359E+02 -.197E+01 0.108E-01 0.236E+01 -.347E-04 0.453E-04 0.296E-04
0.111E+02 -.527E+02 -.265E+02 -.128E+02 0.553E+02 0.268E+02 0.168E+01 -.255E+01 -.269E+00 0.384E-04 -.559E-04 -.268E-04
0.165E+00 0.129E+02 -.526E+02 -.122E+01 -.151E+02 0.546E+02 0.104E+01 0.220E+01 -.195E+01 0.240E-04 0.262E-04 -.408E-04
0.254E+02 -.380E+02 0.163E+01 -.283E+02 0.380E+02 -.140E+01 0.298E+01 0.552E-02 -.237E+00 0.338E-04 -.432E-05 0.194E-05
-.229E+02 -.655E+02 0.737E+00 0.239E+02 0.683E+02 -.206E+00 -.102E+01 -.286E+01 -.543E+00 -.144E-04 -.601E-04 0.587E-05
0.180E+02 0.312E+02 0.668E+02 -.216E+02 -.367E+02 -.701E+02 0.355E+01 0.539E+01 0.326E+01 0.235E-04 0.727E-04 0.504E-04
-.902E+02 -.259E+02 0.536E+02 0.970E+02 0.265E+02 -.563E+02 -.671E+01 -.603E+00 0.264E+01 -.108E-03 -.787E-05 0.606E-04
-.792E+02 0.412E+02 -.379E+02 0.836E+02 -.463E+02 0.398E+02 -.447E+01 0.520E+01 -.197E+01 -.210E-03 0.152E-03 -.852E-04
-.679E+02 -.731E+02 0.137E+02 0.714E+02 0.785E+02 -.165E+02 -.355E+01 -.553E+01 0.278E+01 -.184E-03 -.213E-03 0.715E-04
-----------------------------------------------------------------------------------------------
-.416E+02 0.201E+02 0.929E+02 -.213E-12 0.483E-12 0.995E-13 0.416E+02 -.201E+02 -.929E+02 0.313E-02 0.201E-02 0.286E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86417 10.51425 6.35339 0.024736 0.084518 -0.013596
11.25012 8.33158 8.54956 0.000131 -0.004388 -0.000154
13.95169 10.29338 6.17479 -0.150613 0.140529 0.006769
17.39047 7.14196 4.62258 0.057627 -0.033901 0.013533
15.53242 7.88097 6.96283 0.033999 -0.095336 -0.018342
15.08166 5.14921 4.00188 -0.001884 -0.003484 0.003043
10.29925 9.85009 8.01981 0.002477 0.025517 0.006713
12.49034 11.41039 6.27604 -0.001947 0.138674 -0.068833
7.14232 9.52197 8.35870 0.021040 -0.014569 -0.006560
5.47312 7.86206 10.20857 0.000980 0.005785 0.001298
7.02197 6.54775 7.87040 -0.002897 0.002395 -0.005559
17.28616 7.78488 6.38712 -0.072509 -0.116714 0.174489
16.90868 5.36081 4.35605 0.010823 -0.010256 -0.018462
19.23127 10.20774 6.88492 0.077671 0.025939 0.029391
18.96294 12.38576 8.94667 0.090478 0.041635 0.030271
18.05190 12.90546 6.10495 0.001857 -0.000685 0.089218
10.39881 11.05518 9.14776 -0.003795 -0.002161 0.009520
8.71365 9.40829 7.89968 -0.041327 -0.009708 0.009646
12.56663 12.25352 7.72897 -0.078737 0.121241 -0.088851
12.51209 12.41187 4.94743 -0.113899 0.175345 0.023530
18.15189 6.81860 7.40706 0.319075 -0.078876 -0.074129
17.91760 9.31195 6.45443 -0.026934 -0.097024 0.005766
17.36754 4.58798 5.76961 -0.000986 0.006373 -0.001004
17.79979 4.62310 3.15719 0.005014 -0.001110 -0.007470
6.55405 7.94805 8.83052 -0.002246 -0.000308 -0.002417
7.05871 6.79411 6.16606 -0.000994 -0.003234 -0.001600
4.04693 8.82800 10.10130 0.002547 -0.002575 -0.000122
18.76791 11.82974 7.29115 -0.050561 0.018892 -0.085573
18.38571 12.51892 4.46015 -0.022032 0.005890 0.033219
20.54784 12.78321 9.49313 0.034141 -0.004297 -0.002503
10.86084 9.70528 5.60264 0.018706 0.039546 -0.004310
10.11485 11.25202 6.02234 -0.154115 -0.003802 -0.021321
11.11170 11.69909 8.95205 -0.002023 0.001070 0.006430
11.14997 7.51106 7.82282 -0.000031 -0.002176 -0.000894
10.87011 7.97000 9.51728 -0.000275 0.004993 -0.004452
12.32137 8.55059 8.67432 0.005070 -0.000940 -0.001922
14.93624 10.77696 6.18860 0.033901 0.206218 -0.024685
13.91022 9.64501 5.28821 -0.117844 0.071918 -0.071567
13.92423 9.64777 7.05533 -0.134946 0.039422 0.079221
13.33485 12.83036 7.87010 -0.027723 0.013744 0.021544
13.38624 12.55001 4.54637 -0.084676 0.036765 0.008481
6.97034 10.43610 9.52840 0.001624 -0.000991 -0.003789
6.37827 10.05441 7.19286 0.001087 0.000319 -0.004195
5.08700 6.42836 10.33073 0.000892 -0.007031 0.005430
6.16457 8.34956 11.43664 0.002225 0.004116 0.000261
8.39979 6.11480 8.24447 0.000798 -0.001702 -0.001925
6.02781 5.48030 8.17566 -0.002630 -0.003571 0.000884
7.85128 7.27611 5.74803 -0.004893 -0.001606 0.001941
6.20410 7.00958 5.65723 0.002011 0.000246 0.002083
4.04197 9.78036 10.45682 0.000969 -0.003381 -0.002895
3.36737 8.70955 9.35393 0.004991 -0.000048 0.005935
16.80500 7.77858 3.93660 0.008266 0.016039 0.052997
18.44767 7.24553 4.32779 0.067453 -0.015944 -0.083932
18.06099 5.88039 7.14089 0.084355 -0.089644 0.057702
15.01486 8.49686 6.23469 0.017150 -0.121738 -0.096828
15.44728 8.39308 7.93652 0.048163 -0.193216 -0.061316
14.97808 6.93425 6.98841 0.228365 -0.214496 0.172576
14.80186 4.08678 3.93257 0.008758 0.002399 0.002416
14.80342 5.63161 3.05119 -0.003630 0.000073 0.001890
14.46919 5.60588 4.79394 0.002811 -0.001436 0.002943
17.44820 3.62111 5.73647 0.006990 0.000434 0.000840
17.40347 4.54087 2.27669 -0.001362 -0.001396 -0.006074
19.89488 9.63535 8.09490 -0.015356 -0.005302 -0.014770
20.18520 10.20305 5.73510 -0.026740 -0.007855 0.009471
18.13841 13.62705 9.04437 -0.011935 0.006564 -0.012313
18.47325 11.32684 9.86992 -0.015936 -0.031334 0.015608
16.55822 12.88851 6.21917 0.005068 -0.000860 -0.006097
18.56060 14.28322 6.37594 -0.007705 -0.021126 -0.011895
17.89490 11.75208 4.00975 -0.044314 -0.045068 -0.038903
19.33192 12.59167 4.09732 0.072481 0.010311 -0.025588
21.18946 12.03699 9.75876 -0.045827 0.061133 -0.024132
21.05734 13.56474 9.08276 -0.031407 -0.054751 0.033922
-----------------------------------------------------------------------------------
total drift: 0.022717 -0.037339 -0.008838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0616832665 eV
energy without entropy= -383.1010374493 energy(sigma->0) = -383.07480133
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.180
2 0.672 1.505 0.017 2.194
3 0.677 1.524 0.018 2.219
4 0.672 1.493 0.013 2.179
5 0.676 1.524 0.018 2.217
6 0.672 1.504 0.017 2.192
7 0.666 0.960 0.335 1.961
8 0.674 0.971 0.323 1.968
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.669 0.968 0.340 1.977
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.272 1.912
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.198
21 1.246 2.948 0.011 4.205
22 1.236 2.971 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.163 0.002 0.000 0.165
39 0.164 0.002 0.000 0.166
40 0.154 0.006 0.000 0.160
41 0.154 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 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.166 0.003 0.000 0.169
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
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 0.152 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 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.83 3.05 92.00
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 306.449
User time (sec): 302.013
System time (sec): 4.435
Elapsed time (sec): 306.546
Maximum memory used (kb): 2893972.
Average memory used (kb): N/A
Minor page faults: 259333
Major page faults: 0
Voluntary context switches: 3385