./neb0_image06_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 04:05:30
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 0.367 0.571 0.412- 32 1.10 31 1.10 8 1.85 7 1.87
2 0.363 0.460 0.558- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.457 0.498 0.393- 37 1.09 39 1.10 38 1.10 8 1.88
4 0.625 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.591 0.527 0.503- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.636 0.727 0.505- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.344 0.545 0.523- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.429 0.581 0.408- 20 1.66 19 1.69 1 1.85 3 1.88
9 0.239 0.548 0.557- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.220 0.402 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.560 0.389- 22 1.64 21 1.67 5 1.86 4 1.88
13 0.619 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.435 0.249- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.358 0.602 0.599- 33 0.98 7 1.66
18 0.289 0.543 0.516- 9 1.64 7 1.65
19 0.442 0.615 0.507- 40 0.97 8 1.69
20 0.441 0.632 0.325- 41 0.97 8 1.66
21 0.534 0.602 0.384- 54 0.99 12 1.67
22 0.580 0.496 0.321- 12 1.64 14 1.64
23 0.564 0.726 0.376- 61 0.97 13 1.68
24 0.646 0.760 0.317- 62 0.97 13 1.66
25 0.220 0.470 0.591- 9 1.74 10 1.75 11 1.76
26 0.214 0.423 0.405- 48 1.02 49 1.02 11 1.72
27 0.147 0.500 0.719- 50 1.02 51 1.02 10 1.73
28 0.587 0.356 0.292- 14 1.73 16 1.76 15 1.76
29 0.682 0.377 0.265- 69 1.02 70 1.02 16 1.72
30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72
31 0.357 0.536 0.360- 1 1.10
32 0.352 0.620 0.395- 1 1.10
33 0.388 0.620 0.589- 17 0.98
34 0.355 0.421 0.508- 2 1.10
35 0.348 0.446 0.621- 2 1.10
36 0.400 0.458 0.568- 2 1.10
37 0.494 0.506 0.391- 3 1.09
38 0.447 0.474 0.330- 3 1.10
39 0.450 0.463 0.448- 3 1.10
40 0.473 0.628 0.513- 19 0.97
41 0.472 0.630 0.308- 20 0.97
42 0.237 0.592 0.637- 9 1.50
43 0.210 0.576 0.485- 9 1.49
44 0.191 0.388 0.713- 10 1.49
45 0.229 0.491 0.765- 10 1.49
46 0.263 0.365 0.522- 11 1.49
47 0.182 0.357 0.543- 11 1.49
48 0.241 0.438 0.370- 26 1.02
49 0.186 0.447 0.383- 26 1.02
50 0.146 0.550 0.734- 27 1.02
51 0.119 0.486 0.685- 27 1.02
52 0.659 0.604 0.368- 4 1.10
53 0.623 0.622 0.277- 4 1.10
54 0.539 0.651 0.380- 21 0.99
55 0.623 0.500 0.508- 5 1.10
56 0.565 0.492 0.522- 5 1.10
57 0.592 0.567 0.553- 5 1.10
58 0.630 0.780 0.523- 6 1.10
59 0.671 0.715 0.515- 6 1.10
60 0.616 0.696 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.796 0.342- 24 0.97
63 0.527 0.432 0.220- 14 1.49
64 0.603 0.450 0.171- 14 1.49
65 0.563 0.249 0.376- 15 1.49
66 0.506 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.259 0.289- 16 1.49
69 0.696 0.417 0.296- 29 1.02
70 0.685 0.380 0.198- 29 1.02
71 0.497 0.279 0.187- 30 1.02
72 0.537 0.221 0.194- 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)
0.367193100 0.571422140 0.412291790
0.363377140 0.459583140 0.557532210
0.457483800 0.498175890 0.393156640
0.625015880 0.621701330 0.350793130
0.591302540 0.527017050 0.503258190
0.635685410 0.726858280 0.504915780
0.344218590 0.544799230 0.522902100
0.428604570 0.580619710 0.408113520
0.238922360 0.547615370 0.557047970
0.197204710 0.461332290 0.698531310
0.220082460 0.401924980 0.515914020
0.581661290 0.560144210 0.388679060
0.618587590 0.710243840 0.387223440
0.574132800 0.434695380 0.248911910
0.543063510 0.299860070 0.314932740
0.641206330 0.330763530 0.316809560
0.357589750 0.601627390 0.598856990
0.289406120 0.542871270 0.515802170
0.442147570 0.615214300 0.506926670
0.440868430 0.632203310 0.324704080
0.533755090 0.602102940 0.383943040
0.580075840 0.495984460 0.320870820
0.563763560 0.725800250 0.376022330
0.645541730 0.760098800 0.317124950
0.219537330 0.469562680 0.591084700
0.214023190 0.422820250 0.405365600
0.146766310 0.500279320 0.718935410
0.586607660 0.356468790 0.291990710
0.682121410 0.376944000 0.265436530
0.519256550 0.256526770 0.227675670
0.357470990 0.535634590 0.359892910
0.351967070 0.619874420 0.395093330
0.387534280 0.619714590 0.588886970
0.354749600 0.421018040 0.508055380
0.347653850 0.445635250 0.621181300
0.399712380 0.458415780 0.567562710
0.493604120 0.505728610 0.390642360
0.447351730 0.473982600 0.330345690
0.450007670 0.463108260 0.447584860
0.473160760 0.628418200 0.512717730
0.472144960 0.630388110 0.307822430
0.237493330 0.592040060 0.637155100
0.210211050 0.575861320 0.485159260
0.190570370 0.388200510 0.712910850
0.228805580 0.490539520 0.764560000
0.263371090 0.365223670 0.521843390
0.182441090 0.357368540 0.542646910
0.241050780 0.437781580 0.369674230
0.186099750 0.446591360 0.383487880
0.146003360 0.549921720 0.733632770
0.118773520 0.486477850 0.685293760
0.658851310 0.604463770 0.367864990
0.623401760 0.622190530 0.277235790
0.539089780 0.650862480 0.379520040
0.623084780 0.499756930 0.507576750
0.564678630 0.491951470 0.522193370
0.591959760 0.567305570 0.553175170
0.630204880 0.779586710 0.523060800
0.671209420 0.715368560 0.514758870
0.616457270 0.696164460 0.552210310
0.552145900 0.770949640 0.372728600
0.663312370 0.795826770 0.342372730
0.526625860 0.432197340 0.219902330
0.603367390 0.450172980 0.171353730
0.562930220 0.248983980 0.375945870
0.506144010 0.337558760 0.357995560
0.650554880 0.336672360 0.414257230
0.645047740 0.259377720 0.288549130
0.695804850 0.417441160 0.295808250
0.685235000 0.379650980 0.198081930
0.496818280 0.279361460 0.187005210
0.536618250 0.220907060 0.194052130
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)
0.36719310 0.57142214 0.41229179
0.36337714 0.45958314 0.55753221
0.45748380 0.49817589 0.39315664
0.62501588 0.62170133 0.35079313
0.59130254 0.52701705 0.50325819
0.63568541 0.72685828 0.50491578
0.34421859 0.54479923 0.52290210
0.42860457 0.58061971 0.40811352
0.23892236 0.54761537 0.55704797
0.19720471 0.46133229 0.69853131
0.22008246 0.40192498 0.51591402
0.58166129 0.56014421 0.38867906
0.61858759 0.71024384 0.38722344
0.57413280 0.43469538 0.24891191
0.54306351 0.29986007 0.31493274
0.64120633 0.33076353 0.31680956
0.35758975 0.60162739 0.59885699
0.28940612 0.54287127 0.51580217
0.44214757 0.61521430 0.50692667
0.44086843 0.63220331 0.32470408
0.53375509 0.60210294 0.38394304
0.58007584 0.49598446 0.32087082
0.56376356 0.72580025 0.37602233
0.64554173 0.76009880 0.31712495
0.21953733 0.46956268 0.59108470
0.21402319 0.42282025 0.40536560
0.14676631 0.50027932 0.71893541
0.58660766 0.35646879 0.29199071
0.68212141 0.37694400 0.26543653
0.51925655 0.25652677 0.22767567
0.35747099 0.53563459 0.35989291
0.35196707 0.61987442 0.39509333
0.38753428 0.61971459 0.58888697
0.35474960 0.42101804 0.50805538
0.34765385 0.44563525 0.62118130
0.39971238 0.45841578 0.56756271
0.49360412 0.50572861 0.39064236
0.44735173 0.47398260 0.33034569
0.45000767 0.46310826 0.44758486
0.47316076 0.62841820 0.51271773
0.47214496 0.63038811 0.30782243
0.23749333 0.59204006 0.63715510
0.21021105 0.57586132 0.48515926
0.19057037 0.38820051 0.71291085
0.22880558 0.49053952 0.76456000
0.26337109 0.36522367 0.52184339
0.18244109 0.35736854 0.54264691
0.24105078 0.43778158 0.36967423
0.18609975 0.44659136 0.38348788
0.14600336 0.54992172 0.73363277
0.11877352 0.48647785 0.68529376
0.65885131 0.60446377 0.36786499
0.62340176 0.62219053 0.27723579
0.53908978 0.65086248 0.37952004
0.62308478 0.49975693 0.50757675
0.56467863 0.49195147 0.52219337
0.59195976 0.56730557 0.55317517
0.63020488 0.77958671 0.52306080
0.67120942 0.71536856 0.51475887
0.61645727 0.69616446 0.55221031
0.55214590 0.77094964 0.37272860
0.66331237 0.79582677 0.34237273
0.52662586 0.43219734 0.21990233
0.60336739 0.45017298 0.17135373
0.56293022 0.24898398 0.37594587
0.50614401 0.33755876 0.35799556
0.65055488 0.33667236 0.41425723
0.64504774 0.25937772 0.28854913
0.69580485 0.41744116 0.29580825
0.68523500 0.37965098 0.19808193
0.49681828 0.27936146 0.18700521
0.53661825 0.22090706 0.19405213
position of ions in cartesian coordinates (Angst):
11.01579300 11.42844280 6.18437685
10.90131420 9.19166280 8.36298315
13.72451400 9.96351780 5.89734960
18.75047640 12.43402660 5.26189695
17.73907620 10.54034100 7.54887285
19.07056230 14.53716560 7.57373670
10.32655770 10.89598460 7.84353150
12.85813710 11.61239420 6.12170280
7.16767080 10.95230740 8.35571955
5.91614130 9.22664580 10.47796965
6.60247380 8.03849960 7.73871030
17.44983870 11.20288420 5.83018590
18.55762770 14.20487680 5.80835160
17.22398400 8.69390760 3.73367865
16.29190530 5.99720140 4.72399110
19.23618990 6.61527060 4.75214340
10.72769250 12.03254780 8.98285485
8.68218360 10.85742540 7.73703255
13.26442710 12.30428600 7.60390005
13.22605290 12.64406620 4.87056120
16.01265270 12.04205880 5.75914560
17.40227520 9.91968920 4.81306230
16.91290680 14.51600500 5.64033495
19.36625190 15.20197600 4.75687425
6.58611990 9.39125360 8.86627050
6.42069570 8.45640500 6.08048400
4.40298930 10.00558640 10.78403115
17.59822980 7.12937580 4.37986065
20.46364230 7.53888000 3.98154795
15.57769650 5.13053540 3.41513505
10.72412970 10.71269180 5.39839365
10.55901210 12.39748840 5.92639995
11.62602840 12.39429180 8.83330455
10.64248800 8.42036080 7.62083070
10.42961550 8.91270500 9.31771950
11.99137140 9.16831560 8.51344065
14.80812360 10.11457220 5.85963540
13.42055190 9.47965200 4.95518535
13.50023010 9.26216520 6.71377290
14.19482280 12.56836400 7.69076595
14.16434880 12.60776220 4.61733645
7.12479990 11.84080120 9.55732650
6.30633150 11.51722640 7.27738890
5.71711110 7.76401020 10.69366275
6.86416740 9.81079040 11.46840000
7.90113270 7.30447340 7.82765085
5.47323270 7.14737080 8.13970365
7.23152340 8.75563160 5.54511345
5.58299250 8.93182720 5.75231820
4.38010080 10.99843440 11.00449155
3.56320560 9.72955700 10.27940640
19.76553930 12.08927540 5.51797485
18.70205280 12.44381060 4.15853685
16.17269340 13.01724960 5.69280060
18.69254340 9.99513860 7.61365125
16.94035890 9.83902940 7.83290055
17.75879280 11.34611140 8.29762755
18.90614640 15.59173420 7.84591200
20.13628260 14.30737120 7.72138305
18.49371810 13.92328920 8.28315465
16.56437700 15.41899280 5.59092900
19.89937110 15.91653540 5.13559095
15.79877580 8.64394680 3.29853495
18.10102170 9.00345960 2.57030595
16.88790660 4.97967960 5.63918805
15.18432030 6.75117520 5.36993340
19.51664640 6.73344720 6.21385845
19.35143220 5.18755440 4.32823695
20.87414550 8.34882320 4.43712375
20.55705000 7.59301960 2.97122895
14.90454840 5.58722920 2.80507815
16.09854750 4.41814120 2.91078195
--------------------------------------------------------------------------------------------------------
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 1508458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2388
Maximum index for augmentation-charges 4249 (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 : 306
total energy-change (2. order) : 0.1628602E+04 (-0.4227864E+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 = 16307.24210601
-Hartree energ DENC = -21822.66414170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28543360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00285378
eigenvalues EBANDS = -926.11404868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1628.60215519 eV
energy without entropy = 1628.59930142 energy(sigma->0) = 1628.60120393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1325101E+04 (-0.1246661E+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 = 16307.24210601
-Hartree energ DENC = -21822.66414170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28543360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05494345
eigenvalues EBANDS = -2251.15770048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.50070616 eV
energy without entropy = 303.55564962 energy(sigma->0) = 303.51902065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6554458E+03 (-0.6488775E+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 = 16307.24210601
-Hartree energ DENC = -21822.66414170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28543360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02486769
eigenvalues EBANDS = -2906.68336007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.94514229 eV
energy without entropy = -351.97000998 energy(sigma->0) = -351.95343152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8100090E+02 (-0.8064939E+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 = 16307.24210601
-Hartree energ DENC = -21822.66414170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28543360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03349576
eigenvalues EBANDS = -2987.69288975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.94604390 eV
energy without entropy = -432.97953966 energy(sigma->0) = -432.95720915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1919356E+01 (-0.1915453E+01)
number of electron 184.0000141 magnetization
augmentation part 8.2900548 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44198E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -21822.66414170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28543360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03370964
eigenvalues EBANDS = -2989.61245983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.86540010 eV
energy without entropy = -434.89910974 energy(sigma->0) = -434.87663664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4579335E+02 (-0.1482579E+02)
number of electron 184.0000127 magnetization
augmentation part 6.4137689 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22247.53972083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.52002672
PAW double counting = 10133.70283880 -9988.21227089
entropy T*S EENTRO = 0.04187989
eigenvalues EBANDS = -2539.06861717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07205188 eV
energy without entropy = -389.11393177 energy(sigma->0) = -389.08601184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3477964E+01 (-0.1261019E+01)
number of electron 184.0000127 magnetization
augmentation part 6.1164299 magnetization
Broyden mixing:
rms(total) = 0.10353E+01 rms(broyden)= 0.10350E+01
rms(prec ) = 0.10600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
1.2922 1.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22389.06561659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.76622464
PAW double counting = 15075.68844611 -14930.95233285
entropy T*S EENTRO = 0.04661350
eigenvalues EBANDS = -2401.56123448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59408806 eV
energy without entropy = -385.64070156 energy(sigma->0) = -385.60962590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1410236E+01 (-0.2205318E+00)
number of electron 184.0000128 magnetization
augmentation part 6.2130519 magnetization
Broyden mixing:
rms(total) = 0.42814E+00 rms(broyden)= 0.42806E+00
rms(prec ) = 0.44792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.2658 1.0760 1.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22461.62741251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.71350597
PAW double counting = 17288.36775639 -17143.85298362
entropy T*S EENTRO = 0.04468374
eigenvalues EBANDS = -2331.31321371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.18385214 eV
energy without entropy = -384.22853587 energy(sigma->0) = -384.19874672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5565079E+00 (-0.1356085E+00)
number of electron 184.0000127 magnetization
augmentation part 6.1848784 magnetization
Broyden mixing:
rms(total) = 0.10851E+00 rms(broyden)= 0.10833E+00
rms(prec ) = 0.12772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
2.3248 1.0469 1.0469 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22542.45290587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83353473
PAW double counting = 18945.80186846 -18801.59398054
entropy T*S EENTRO = 0.02517133
eigenvalues EBANDS = -2253.72484399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62734428 eV
energy without entropy = -383.65251561 energy(sigma->0) = -383.63573472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6297280E-01 (-0.1262918E-01)
number of electron 184.0000126 magnetization
augmentation part 6.1729143 magnetization
Broyden mixing:
rms(total) = 0.77193E-01 rms(broyden)= 0.77162E-01
rms(prec ) = 0.94064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.2412 1.4050 1.0557 1.0557 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22561.65824209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40387821
PAW double counting = 19055.36244116 -18911.13285353
entropy T*S EENTRO = 0.02715318
eigenvalues EBANDS = -2235.05056000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56437147 eV
energy without entropy = -383.59152465 energy(sigma->0) = -383.57342253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3551307E-01 (-0.5851019E-02)
number of electron 184.0000126 magnetization
augmentation part 6.1715731 magnetization
Broyden mixing:
rms(total) = 0.48393E-01 rms(broyden)= 0.48374E-01
rms(prec ) = 0.64338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
2.0751 2.0751 1.1307 1.1307 0.8470 0.8470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22578.74808921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66569676
PAW double counting = 19029.16029166 -18884.85182428
entropy T*S EENTRO = 0.03545852
eigenvalues EBANDS = -2218.27420346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52885841 eV
energy without entropy = -383.56431693 energy(sigma->0) = -383.54067791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2204145E-01 (-0.2725333E-02)
number of electron 184.0000126 magnetization
augmentation part 6.1708671 magnetization
Broyden mixing:
rms(total) = 0.38317E-01 rms(broyden)= 0.38257E-01
rms(prec ) = 0.50850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
2.2849 2.2849 1.1327 1.1327 0.8771 0.7829 0.7829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22596.33804331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96476235
PAW double counting = 19014.93756671 -18870.58219868
entropy T*S EENTRO = 0.04146347
eigenvalues EBANDS = -2201.01417910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50681696 eV
energy without entropy = -383.54828043 energy(sigma->0) = -383.52063812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2981388E-02 (-0.5684469E-02)
number of electron 184.0000126 magnetization
augmentation part 6.1690824 magnetization
Broyden mixing:
rms(total) = 0.57551E-01 rms(broyden)= 0.57360E-01
rms(prec ) = 0.66358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.4035 2.4035 1.0854 1.0854 1.0465 1.0465 0.7342 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22607.12331186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13932707
PAW double counting = 19013.83121902 -18869.45513487
entropy T*S EENTRO = 0.03962352
eigenvalues EBANDS = -2190.41937005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50383557 eV
energy without entropy = -383.54345909 energy(sigma->0) = -383.51704341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4164912E-02 (-0.3927535E-02)
number of electron 184.0000126 magnetization
augmentation part 6.1666922 magnetization
Broyden mixing:
rms(total) = 0.20867E-01 rms(broyden)= 0.20561E-01
rms(prec ) = 0.30888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
2.9072 2.6047 1.0484 1.0484 1.1430 1.1430 1.0108 0.6849 0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22614.73183618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25279653
PAW double counting = 19007.91092989 -18863.52447992
entropy T*S EENTRO = 0.04260607
eigenvalues EBANDS = -2182.93349866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49967066 eV
energy without entropy = -383.54227673 energy(sigma->0) = -383.51387268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5367823E-02 (-0.1193831E-02)
number of electron 184.0000126 magnetization
augmentation part 6.1654965 magnetization
Broyden mixing:
rms(total) = 0.41603E-01 rms(broyden)= 0.41495E-01
rms(prec ) = 0.48167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
2.8409 2.7351 1.2027 1.2027 1.1154 1.1154 0.9282 0.8454 0.3327 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22628.62273907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42835070
PAW double counting = 18993.36664980 -18848.95836747
entropy T*S EENTRO = 0.04232846
eigenvalues EBANDS = -2169.24507250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50503848 eV
energy without entropy = -383.54736694 energy(sigma->0) = -383.51914797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2441975E-02 (-0.9323277E-03)
number of electron 184.0000126 magnetization
augmentation part 6.1652117 magnetization
Broyden mixing:
rms(total) = 0.17337E-01 rms(broyden)= 0.17106E-01
rms(prec ) = 0.22447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
3.4272 2.4896 1.0938 1.0938 1.1996 1.1996 1.2375 0.8121 0.8121 0.3454
0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22632.08300288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45592822
PAW double counting = 18985.90334033 -18841.49282644
entropy T*S EENTRO = 0.04484469
eigenvalues EBANDS = -2165.81957599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50748046 eV
energy without entropy = -383.55232515 energy(sigma->0) = -383.52242869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7171906E-02 (-0.4434691E-03)
number of electron 184.0000126 magnetization
augmentation part 6.1649078 magnetization
Broyden mixing:
rms(total) = 0.16324E-01 rms(broyden)= 0.16277E-01
rms(prec ) = 0.20332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
3.8019 2.4706 1.2610 1.2610 1.3757 1.2593 1.2593 0.9315 0.8277 0.8277
0.3485 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22638.26669552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50899129
PAW double counting = 18980.06757469 -18835.65383830
entropy T*S EENTRO = 0.04629258
eigenvalues EBANDS = -2159.70078871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51465236 eV
energy without entropy = -383.56094494 energy(sigma->0) = -383.53008322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1173003E-01 (-0.5245604E-03)
number of electron 184.0000126 magnetization
augmentation part 6.1648358 magnetization
Broyden mixing:
rms(total) = 0.14039E-01 rms(broyden)= 0.14008E-01
rms(prec ) = 0.16942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
3.8322 2.4677 1.5383 1.2626 1.2626 1.1882 1.1882 0.8450 0.8450 0.7822
0.4667 0.3497 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22645.91866341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54751520
PAW double counting = 18970.44428260 -18826.02885547
entropy T*S EENTRO = 0.05263787
eigenvalues EBANDS = -2152.10711079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52638239 eV
energy without entropy = -383.57902026 energy(sigma->0) = -383.54392835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1670202E-02 (-0.3068038E-03)
number of electron 184.0000126 magnetization
augmentation part 6.1649683 magnetization
Broyden mixing:
rms(total) = 0.10507E-01 rms(broyden)= 0.10493E-01
rms(prec ) = 0.13306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
3.8761 2.4719 1.4813 1.2691 1.2691 1.1990 1.1990 0.9608 0.7777 0.7777
0.5242 0.5242 0.3484 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22646.80579243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55032516
PAW double counting = 18971.12353302 -18826.70815760
entropy T*S EENTRO = 0.05403655
eigenvalues EBANDS = -2151.22580889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52805259 eV
energy without entropy = -383.58208914 energy(sigma->0) = -383.54606478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1293354E-02 (-0.1988834E-04)
number of electron 184.0000126 magnetization
augmentation part 6.1649121 magnetization
Broyden mixing:
rms(total) = 0.97796E-02 rms(broyden)= 0.97781E-02
rms(prec ) = 0.12523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
3.6359 2.9243 2.9243 2.5265 1.1628 1.1628 1.1367 1.1367 1.0719 1.0719
0.8003 0.7149 0.7149 0.3487 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22647.54093782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55055454
PAW double counting = 18971.51104875 -18827.09489674
entropy T*S EENTRO = 0.05468272
eigenvalues EBANDS = -2150.49360900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52934595 eV
energy without entropy = -383.58402867 energy(sigma->0) = -383.54757352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1237764E-01 (-0.3165468E-02)
number of electron 184.0000126 magnetization
augmentation part 6.1629902 magnetization
Broyden mixing:
rms(total) = 0.34656E-01 rms(broyden)= 0.34560E-01
rms(prec ) = 0.38180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
4.7967 2.4908 1.8767 1.8767 1.1768 1.1768 1.0728 1.0728 1.1045 1.1045
0.7968 0.7968 0.7263 0.2705 0.3479 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22651.97964918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54875853
PAW double counting = 18982.71766136 -18838.29759487
entropy T*S EENTRO = 0.05531034
eigenvalues EBANDS = -2146.07002138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54172359 eV
energy without entropy = -383.59703393 energy(sigma->0) = -383.56016037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4912503E-02 (-0.2028284E-02)
number of electron 184.0000126 magnetization
augmentation part 6.1639802 magnetization
Broyden mixing:
rms(total) = 0.85206E-02 rms(broyden)= 0.83715E-02
rms(prec ) = 0.92600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
4.9520 2.5508 1.9929 1.9929 1.2737 1.2737 1.1322 1.1322 1.0364 1.0364
0.9033 0.9033 0.6992 0.6114 0.2705 0.3490 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22651.85683049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55892428
PAW double counting = 18973.97522547 -18829.55536979
entropy T*S EENTRO = 0.05581522
eigenvalues EBANDS = -2146.19838740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53681109 eV
energy without entropy = -383.59262631 energy(sigma->0) = -383.55541616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3026709E-02 (-0.8837458E-04)
number of electron 184.0000126 magnetization
augmentation part 6.1644373 magnetization
Broyden mixing:
rms(total) = 0.71987E-02 rms(broyden)= 0.71731E-02
rms(prec ) = 0.82506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
6.2059 2.7960 2.4405 1.2826 1.2826 1.4663 1.1621 1.1621 1.0839 1.0839
0.9498 0.9498 0.7852 0.7852 0.5642 0.2705 0.3487 0.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22652.54584713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55763464
PAW double counting = 18972.28867536 -18827.86875134
entropy T*S EENTRO = 0.05605188
eigenvalues EBANDS = -2145.51141281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53983780 eV
energy without entropy = -383.59588968 energy(sigma->0) = -383.55852176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2710972E-02 (-0.3860307E-04)
number of electron 184.0000126 magnetization
augmentation part 6.1640251 magnetization
Broyden mixing:
rms(total) = 0.56237E-02 rms(broyden)= 0.56212E-02
rms(prec ) = 0.63271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
6.8117 3.0878 2.4275 1.7078 1.7078 1.2226 1.2226 1.1138 1.1138 1.2383
0.8724 0.8724 0.8838 0.8838 0.8079 0.5736 0.2705 0.3488 0.4333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22653.64358718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55862423
PAW double counting = 18973.00327983 -18828.58360155
entropy T*S EENTRO = 0.05595114
eigenvalues EBANDS = -2144.41702684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54254877 eV
energy without entropy = -383.59849991 energy(sigma->0) = -383.56119915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2609086E-02 (-0.3366937E-04)
number of electron 184.0000126 magnetization
augmentation part 6.1641416 magnetization
Broyden mixing:
rms(total) = 0.21935E-02 rms(broyden)= 0.21820E-02
rms(prec ) = 0.26299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
7.2902 3.3403 2.3691 1.8262 1.8262 1.2984 1.2984 1.0827 1.0827 1.1536
0.9618 0.9618 0.8778 0.8778 0.8287 0.7830 0.5952 0.2705 0.3488 0.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22653.97214888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55102778
PAW double counting = 18973.57148296 -18829.15123180
entropy T*S EENTRO = 0.05610343
eigenvalues EBANDS = -2144.08420295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54515786 eV
energy without entropy = -383.60126129 energy(sigma->0) = -383.56385900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1321698E-02 (-0.3580500E-04)
number of electron 184.0000126 magnetization
augmentation part 6.1639604 magnetization
Broyden mixing:
rms(total) = 0.31703E-02 rms(broyden)= 0.31617E-02
rms(prec ) = 0.36131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
7.5025 3.6206 2.2516 1.3373 1.3373 1.6143 1.6143 1.4760 1.1074 1.1074
1.1497 1.1497 0.8636 0.8636 0.8737 0.6847 0.6847 0.5700 0.2705 0.3488
0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22654.24849994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54775943
PAW double counting = 18975.27127530 -18830.85079574
entropy T*S EENTRO = 0.05616066
eigenvalues EBANDS = -2143.80619087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54647955 eV
energy without entropy = -383.60264021 energy(sigma->0) = -383.56519977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8459862E-03 (-0.6468831E-05)
number of electron 184.0000126 magnetization
augmentation part 6.1639182 magnetization
Broyden mixing:
rms(total) = 0.26954E-02 rms(broyden)= 0.26935E-02
rms(prec ) = 0.30854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
7.7205 3.8607 2.2332 2.2332 1.9798 1.9798 1.2305 1.2305 1.1285 1.1285
1.1341 1.0878 1.0878 0.8628 0.8628 0.7787 0.7787 0.6197 0.6197 0.2705
0.3488 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22654.24288665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54409593
PAW double counting = 18975.36479668 -18830.94453880
entropy T*S EENTRO = 0.05637453
eigenvalues EBANDS = -2143.80897885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54732554 eV
energy without entropy = -383.60370007 energy(sigma->0) = -383.56611705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5486201E-03 (-0.2417673E-04)
number of electron 184.0000126 magnetization
augmentation part 6.1639856 magnetization
Broyden mixing:
rms(total) = 0.13448E-02 rms(broyden)= 0.13292E-02
rms(prec ) = 0.15307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
7.7547 4.4680 2.4449 2.4449 1.9261 1.9261 1.2365 1.2365 1.1392 1.1392
1.2439 1.2439 0.9530 0.9530 0.8650 0.8650 0.7710 0.7710 0.6641 0.6641
0.2705 0.3488 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22654.17202396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54287407
PAW double counting = 18974.03759897 -18829.61750706
entropy T*S EENTRO = 0.05676973
eigenvalues EBANDS = -2143.87939751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54787416 eV
energy without entropy = -383.60464389 energy(sigma->0) = -383.56679740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3668694E-03 (-0.6503258E-05)
number of electron 184.0000126 magnetization
augmentation part 6.1640133 magnetization
Broyden mixing:
rms(total) = 0.11773E-02 rms(broyden)= 0.11726E-02
rms(prec ) = 0.13632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
7.7681 4.3914 2.4598 2.4598 1.9197 1.9197 1.2364 1.2364 1.1386 1.1386
1.2363 1.2363 0.9466 0.9466 0.8689 0.8689 0.7638 0.7638 0.7102 0.6404
0.2705 0.3488 0.4346 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22654.21360013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54197985
PAW double counting = 18974.18350242 -18829.76322368
entropy T*S EENTRO = 0.05717742
eigenvalues EBANDS = -2143.83788852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54824103 eV
energy without entropy = -383.60541845 energy(sigma->0) = -383.56730017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1975137E-04 (-0.1284249E-05)
number of electron 184.0000126 magnetization
augmentation part 6.1639927 magnetization
Broyden mixing:
rms(total) = 0.11562E-02 rms(broyden)= 0.11558E-02
rms(prec ) = 0.13420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
7.7331 4.3631 2.4726 2.4726 1.9351 1.9351 1.2372 1.2372 1.1371 1.1371
1.2431 1.2431 0.9741 0.9741 0.8637 0.8637 0.7679 0.7679 0.6596 0.6596
0.3488 0.2705 0.4347 0.2231 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22654.21414365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54193656
PAW double counting = 18974.20386843 -18829.78361225
entropy T*S EENTRO = 0.05720814
eigenvalues EBANDS = -2143.83732963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54826078 eV
energy without entropy = -383.60546892 energy(sigma->0) = -383.56733016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8947991E-05 (-0.6046460E-07)
number of electron 184.0000126 magnetization
augmentation part 6.1639927 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16307.24210601
-Hartree energ DENC = -22654.21200870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54197885
PAW double counting = 18974.14936502 -18829.72910829
entropy T*S EENTRO = 0.05722188
eigenvalues EBANDS = -2143.83953010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54826973 eV
energy without entropy = -383.60549161 energy(sigma->0) = -383.56734369
--------------------------------------------------------------------------------------------------------
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 -57.0451 2 -57.1354 3 -57.1744 4 -58.0018 5 -57.8769
6 -58.3444 7 -92.7449 8 -92.8029 9 -93.1368 10 -92.9917
11 -92.9616 12 -93.5747 13 -93.9545 14 -93.4099 15 -93.0438
16 -93.1437 17 -78.9941 18 -79.6462 19 -79.7924 20 -79.4334
21 -79.9311 22 -80.1578 23 -80.9827 24 -80.6243 25 -72.1732
26 -72.3549 27 -72.5286 28 -72.1815 29 -72.6300 30 -72.4177
31 -41.2093 32 -41.1251 33 -43.1115 34 -40.9592 35 -40.9329
36 -40.9849 37 -41.0242 38 -41.0139 39 -41.0297 40 -44.1200
41 -43.7157 42 -39.9067 43 -39.8208 44 -39.9995 45 -39.9874
46 -39.9024 47 -39.9735 48 -43.0471 49 -43.0664 50 -43.2000
51 -43.2125 52 -42.0984 53 -42.0419 54 -43.7811 55 -41.6779
56 -41.6241 57 -41.7180 58 -42.1573 59 -42.1310 60 -42.1098
61 -45.2799 62 -45.0452 63 -40.1462 64 -40.1258 65 -40.1125
66 -40.0753 67 -40.0918 68 -40.0828 69 -43.3805 70 -43.3489
71 -43.1302 72 -43.1521
E-fermi : -5.3713 XC(G=0): -1.0548 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5149 2.00000
2 -24.9255 2.00000
3 -24.5225 2.00000
4 -24.2964 2.00000
5 -24.0182 2.00000
6 -23.8757 2.00000
7 -23.7188 2.00000
8 -23.2831 2.00000
9 -20.8070 2.00000
10 -20.6922 2.00000
11 -20.5500 2.00000
12 -20.5039 2.00000
13 -19.8112 2.00000
14 -19.7303 2.00000
15 -17.6343 2.00000
16 -17.1319 2.00000
17 -16.7447 2.00000
18 -16.6802 2.00000
19 -16.1667 2.00000
20 -15.8651 2.00000
21 -14.2445 2.00000
22 -13.8462 2.00000
23 -13.4712 2.00000
24 -13.0914 2.00000
25 -13.0044 2.00000
26 -12.9256 2.00000
27 -12.6565 2.00000
28 -12.5788 2.00000
29 -12.2003 2.00000
30 -12.0790 2.00000
31 -11.7897 2.00000
32 -11.6429 2.00000
33 -11.6197 2.00000
34 -11.5585 2.00000
35 -11.4614 2.00000
36 -11.3872 2.00000
37 -10.9521 2.00000
38 -10.5672 2.00000
39 -10.4530 2.00000
40 -10.4080 2.00000
41 -10.2067 2.00000
42 -10.0986 2.00000
43 -9.8608 2.00000
44 -9.7826 2.00000
45 -9.7648 2.00000
46 -9.7167 2.00000
47 -9.6301 2.00000
48 -9.5508 2.00000
49 -9.4889 2.00000
50 -9.4676 2.00000
51 -9.3040 2.00000
52 -9.1880 2.00000
53 -9.1539 2.00000
54 -9.0403 2.00000
55 -8.9199 2.00000
56 -8.8502 2.00000
57 -8.8058 2.00000
58 -8.7900 2.00000
59 -8.6225 2.00000
60 -8.5338 2.00000
61 -8.5278 2.00000
62 -8.4641 2.00000
63 -8.4329 2.00000
64 -8.3374 2.00000
65 -8.2513 2.00000
66 -8.1719 2.00000
67 -8.0033 2.00000
68 -7.8281 2.00000
69 -7.8143 2.00000
70 -7.6246 2.00000
71 -7.6028 2.00000
72 -7.4810 2.00000
73 -7.4375 2.00000
74 -7.3680 2.00000
75 -7.2679 2.00000
76 -7.2396 2.00000
77 -7.2235 2.00000
78 -7.1658 2.00000
79 -7.0074 2.00000
80 -6.8208 2.00000
81 -6.7120 2.00000
82 -6.5041 2.00000
83 -6.4328 2.00000
84 -6.3855 2.00000
85 -6.2585 2.00000
86 -6.2425 2.00000
87 -6.1486 2.00000
88 -5.7668 2.01717
89 -5.5897 2.06447
90 -5.5727 2.05171
91 -5.5489 2.01853
92 -5.4931 1.84812
93 -1.0787 -0.00000
94 -0.6089 -0.00000
95 -0.4348 -0.00000
96 -0.3742 -0.00000
97 -0.3377 -0.00000
98 -0.2178 -0.00000
99 -0.1217 -0.00000
100 0.1070 0.00000
101 0.1256 0.00000
102 0.1430 0.00000
103 0.1990 0.00000
104 0.2829 0.00000
105 0.3291 0.00000
106 0.3734 0.00000
107 0.4172 0.00000
108 0.4431 0.00000
109 0.4852 0.00000
110 0.5197 0.00000
111 0.5555 0.00000
112 0.5841 0.00000
113 0.6176 0.00000
114 0.6254 0.00000
115 0.7057 0.00000
116 0.7138 0.00000
117 0.7318 0.00000
118 0.7702 0.00000
119 0.8057 0.00000
120 0.8506 0.00000
121 0.8817 0.00000
122 0.9048 0.00000
123 0.9417 0.00000
124 0.9491 0.00000
125 0.9790 0.00000
126 1.0178 0.00000
127 1.0354 0.00000
128 1.0671 0.00000
129 1.0783 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
10.148 13.493 0.001 -0.003 -0.001 -0.002 0.010 0.005
13.493 17.940 0.001 -0.004 -0.002 -0.002 0.013 0.006
0.001 0.001 -4.288 -0.002 0.001 8.390 0.004 -0.002
-0.003 -0.004 -0.002 -4.283 -0.002 0.004 8.381 0.004
-0.001 -0.002 0.001 -0.002 -4.281 -0.002 0.004 8.378
-0.002 -0.002 8.390 0.004 -0.002 -18.551 -0.008 0.005
0.010 0.013 0.004 8.381 0.004 -0.008 -18.534 -0.007
0.005 0.006 -0.002 0.004 8.378 0.005 -0.007 -18.527
total augmentation occupancy for first ion, spin component: 1
7.340 -3.123 0.056 -0.173 -0.093 0.008 -0.027 -0.015
-3.123 1.354 -0.040 0.139 0.074 -0.004 0.015 0.008
0.056 -0.040 1.595 -0.005 0.001 0.140 0.004 -0.003
-0.173 0.139 -0.005 1.603 -0.013 0.004 0.130 0.003
-0.093 0.074 0.001 -0.013 1.612 -0.003 0.003 0.127
0.008 -0.004 0.140 0.004 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.004 0.130 0.003 0.001 0.011 0.000
-0.015 0.008 -0.003 0.003 0.127 -0.000 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 4608.25369 5738.72966 5960.24627 1654.35032 974.70478 -2199.07215
Hartree 6357.74793 7807.86110 8488.84358 1393.49734 803.98731 -2013.05790
E(xc) -723.27239 -724.01572 -725.30349 0.72086 0.41522 -0.22496
Local -12899.68969-15524.59025-16484.80824 -3022.25305 -1750.84740 4215.27654
n-local -65.98878 -62.64448 -66.29946 0.41507 0.38389 0.51041
augment 8.28386 9.82481 13.47013 -1.29229 -1.11693 -0.05075
Kinetic 2693.66788 2730.86794 2789.59065 -23.73924 -27.91514 -3.62459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2347547 -11.2041984 -11.4978064 1.6990116 -0.3882620 -0.2434063
in kB -1.4659486 -1.9945681 -2.0468361 0.3024575 -0.0691183 -0.0433311
external PRESSURE = -1.8357843 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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-.824E+02 -.967E+02 -.181E+02 0.871E+02 0.103E+03 0.211E+02 -.466E+01 -.621E+01 -.302E+01 0.230E-03 0.729E-03 0.123E-03
0.351E+02 0.101E+02 0.464E+02 -.381E+02 -.101E+02 -.473E+02 0.297E+01 0.646E-01 0.915E+00 -.242E-02 -.725E-04 -.847E-03
-.319E+02 -.429E+01 0.642E+02 0.338E+02 0.496E+01 -.667E+02 -.182E+01 -.640E+00 0.243E+01 -.241E-02 0.111E-02 -.175E-02
-.127E+02 0.540E+02 -.348E+02 0.139E+02 -.561E+02 0.367E+02 -.117E+01 0.212E+01 -.191E+01 -.257E-02 -.140E-02 0.509E-04
0.341E+02 0.192E+02 -.229E+02 -.364E+02 -.176E+02 0.243E+02 0.234E+01 -.156E+01 -.138E+01 -.206E-02 -.773E-03 -.277E-03
-.375E+02 0.242E+02 -.494E+02 0.380E+02 -.240E+02 0.524E+02 -.571E+00 -.214E+00 -.301E+01 -.151E-02 -.549E-03 0.281E-02
-.323E+02 0.596E+02 0.880E+01 0.326E+02 -.626E+02 -.965E+01 -.277E+00 0.294E+01 0.849E+00 -.201E-02 -.275E-02 -.200E-03
-.761E+02 -.477E+02 -.251E+02 0.791E+02 0.533E+02 0.284E+02 -.299E+01 -.570E+01 -.327E+01 0.109E-02 0.301E-02 0.144E-02
-.477E+02 0.637E+01 0.875E+02 0.484E+02 -.604E+01 -.947E+02 -.718E+00 -.332E+00 0.719E+01 -.248E-03 0.316E-03 -.393E-02
0.603E+02 -.421E+01 0.609E+02 -.652E+02 0.741E+01 -.652E+02 0.485E+01 -.319E+01 0.427E+01 -.104E-02 -.101E-02 -.244E-03
-.311E+02 0.781E+02 0.504E+02 0.347E+02 -.832E+02 -.539E+02 -.364E+01 0.512E+01 0.352E+01 -.244E-02 -.137E-03 -.187E-03
-----------------------------------------------------------------------------------------------
-.106E+03 -.523E+02 0.722E+01 -.284E-12 -.128E-12 -.242E-12 0.106E+03 0.523E+02 -.724E+01 -.186E+00 -.878E-02 0.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01579 11.42844 6.18438 -0.114698 -0.063835 0.085048
10.90131 9.19166 8.36298 -0.047521 0.013321 -0.028477
13.72451 9.96352 5.89735 -0.105029 -0.059368 -0.010282
18.75048 12.43403 5.26190 0.079555 0.064436 -0.028130
17.73908 10.54034 7.54887 0.024532 -0.008003 0.034764
19.07056 14.53717 7.57374 0.043450 0.014409 0.008078
10.32656 10.89598 7.84353 0.234827 0.050655 0.066876
12.85814 11.61239 6.12170 0.056568 -0.138616 -0.048515
7.16767 10.95231 8.35572 0.213671 0.151162 -0.107752
5.91614 9.22665 10.47797 0.029957 -0.050555 0.093098
6.60247 8.03850 7.73871 0.035578 -0.080725 0.002125
17.44984 11.20288 5.83019 0.013418 0.030217 -0.028017
18.55763 14.20488 5.80835 0.003098 0.022671 0.006507
17.22398 8.69391 3.73368 -0.005586 -0.051711 0.011334
16.29191 5.99720 4.72399 -0.041678 -0.028385 -0.093946
19.23619 6.61527 4.75214 -0.027778 0.027791 -0.015771
10.72769 12.03255 8.98285 -0.035398 -0.032414 -0.043673
8.68218 10.85743 7.73703 -0.317587 -0.022516 0.053881
13.26443 12.30429 7.60390 -0.018424 -0.020416 -0.024032
13.22605 12.64407 4.87056 -0.045538 0.002484 -0.030134
16.01265 12.04206 5.75915 -0.009201 -0.161517 0.034189
17.40228 9.91969 4.81306 0.009848 0.035083 0.018008
16.91291 14.51600 5.64033 0.013233 0.004142 -0.022637
19.36625 15.20198 4.75687 0.089435 0.032465 0.007957
6.58612 9.39125 8.86627 -0.049866 -0.054207 0.001187
6.42070 8.45641 6.08048 -0.035656 0.023461 0.015129
4.40299 10.00559 10.78403 -0.007483 -0.006310 -0.023308
17.59823 7.12938 4.37986 0.015686 0.032734 0.017905
20.46364 7.53888 3.98155 0.034430 0.038082 0.013524
15.57770 5.13054 3.41514 0.041301 0.063778 0.100282
10.72413 10.71269 5.39839 -0.034427 -0.003805 -0.019228
10.55901 12.39749 5.92640 -0.037188 0.041849 -0.013014
11.62603 12.39429 8.83330 -0.035562 -0.027168 0.008828
10.64249 8.42036 7.62083 0.008962 -0.003666 0.019014
10.42962 8.91271 9.31772 -0.003326 -0.010915 0.002576
11.99137 9.16832 8.51344 -0.017477 0.007180 0.004329
14.80812 10.11457 5.85964 -0.048553 -0.093159 -0.006484
13.42055 9.47965 4.95519 -0.017586 0.044950 0.010846
13.50023 9.26217 6.71377 -0.030115 0.012811 0.024659
14.19482 12.56836 7.69077 0.049884 -0.047337 -0.004547
14.16435 12.60776 4.61734 0.077623 -0.059098 -0.011107
7.12480 11.84080 9.55733 -0.029264 -0.013635 -0.000121
6.30633 11.51723 7.27739 -0.019721 -0.013537 0.016128
5.71711 7.76401 10.69366 0.001974 0.020475 -0.003805
6.86417 9.81079 11.46840 -0.005443 -0.002319 -0.026653
7.90113 7.30447 7.82765 -0.031977 0.024848 0.007097
5.47323 7.14737 8.13970 0.003183 0.016297 -0.006981
7.23152 8.75563 5.54511 0.022710 0.006015 -0.013146
5.58299 8.93183 5.75232 0.005596 -0.001045 -0.003606
4.38010 10.99843 11.00449 0.001845 0.021696 0.006879
3.56321 9.72956 10.27941 -0.004284 0.000788 0.002858
19.76554 12.08928 5.51797 0.024598 0.001042 0.032570
18.70205 12.44381 4.15854 0.007772 0.019595 -0.037839
16.17269 13.01725 5.69280 -0.080131 0.085913 -0.016760
18.69254 9.99514 7.61365 0.020131 -0.007548 -0.010068
16.94036 9.83903 7.83290 -0.028381 0.007870 -0.010005
17.75879 11.34611 8.29763 -0.000890 0.014792 0.012767
18.90615 15.59173 7.84591 0.021539 -0.000214 0.008631
20.13628 14.30737 7.72138 0.024807 0.015172 0.045942
18.49372 13.92329 8.28315 0.011729 0.004532 -0.045614
16.56438 15.41899 5.59093 0.060353 0.015251 -0.005715
19.89937 15.91654 5.13559 0.035714 0.046701 -0.016178
15.79878 8.64395 3.29853 -0.033827 0.013585 -0.003519
18.10102 9.00346 2.57031 0.022296 0.026467 -0.006491
16.88791 4.97968 5.63919 0.011641 0.000118 0.008984
15.18432 6.75118 5.36993 -0.024156 0.014551 0.009416
19.51665 6.73345 6.21386 0.010051 0.007067 0.016113
19.35143 5.18755 4.32824 -0.016068 0.003480 -0.002869
20.87415 8.34882 4.43712 -0.007322 -0.019916 -0.016802
20.55705 7.59302 2.97123 -0.004144 0.006782 0.004806
14.90455 5.58723 2.80508 -0.008422 0.009750 -0.011626
16.09855 4.41814 2.91078 0.018709 -0.014528 -0.015486
-----------------------------------------------------------------------------------
total drift: -0.020844 -0.015289 0.001688
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5482697288 eV
energy without entropy= -383.6054916050 energy(sigma->0) = -383.56734369
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.501 0.013 2.186
2 0.672 1.504 0.017 2.193
3 0.673 1.506 0.017 2.196
4 0.671 1.495 0.013 2.179
5 0.672 1.506 0.017 2.195
6 0.671 1.506 0.017 2.194
7 0.667 0.960 0.334 1.961
8 0.673 0.962 0.316 1.951
9 0.674 0.966 0.275 1.914
10 0.679 0.982 0.236 1.896
11 0.680 0.980 0.236 1.895
12 0.664 0.960 0.337 1.961
13 0.673 0.960 0.318 1.950
14 0.671 0.964 0.276 1.911
15 0.678 0.981 0.236 1.894
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.218
19 1.244 2.945 0.010 4.199
20 1.247 2.942 0.011 4.200
21 1.245 2.953 0.010 4.208
22 1.230 2.988 0.004 4.222
23 1.237 2.966 0.009 4.213
24 1.245 2.946 0.011 4.202
25 0.977 2.188 0.006 3.171
26 0.962 2.238 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.974 2.195 0.006 3.175
29 0.959 2.245 0.013 3.218
30 0.963 2.237 0.014 3.213
31 0.160 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 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.165
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.154 0.006 0.000 0.160
42 0.152 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 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.144 0.006 0.000 0.151
55 0.162 0.002 0.000 0.164
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 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.82 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 317.366
User time (sec): 312.236
System time (sec): 5.130
Elapsed time (sec): 317.493
Maximum memory used (kb): 2915876.
Average memory used (kb): N/A
Minor page faults: 243032
Major page faults: 0
Voluntary context switches: 3440