./neb0_image03_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 04:05:29
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 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.357 0.444 0.559- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.454 0.486 0.394- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.629 0.636 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.597 0.542 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.339 0.530 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.423 0.567 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.233 0.533 0.558- 43 1.49 42 1.50 18 1.63 25 1.74
10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.214 0.387 0.517- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.574 0.387- 22 1.63 21 1.67 5 1.87 4 1.88
13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.549 0.315 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.647 0.346 0.315- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.352 0.586 0.600- 33 0.98 7 1.66
18 0.284 0.528 0.517- 9 1.63 7 1.65
19 0.437 0.602 0.508- 40 0.97 8 1.69
20 0.437 0.618 0.326- 41 0.98 8 1.66
21 0.536 0.611 0.382- 54 0.99 12 1.67
22 0.586 0.510 0.320- 12 1.63 14 1.64
23 0.568 0.740 0.375- 61 0.97 13 1.68
24 0.651 0.774 0.316- 62 0.97 13 1.66
25 0.214 0.455 0.592- 9 1.74 10 1.76 11 1.76
26 0.208 0.408 0.407- 49 1.02 48 1.02 11 1.72
27 0.141 0.485 0.720- 51 1.02 50 1.02 10 1.73
28 0.593 0.371 0.290- 14 1.73 16 1.75 15 1.76
29 0.688 0.392 0.264- 69 1.02 70 1.02 16 1.72
30 0.525 0.271 0.226- 71 1.02 72 1.02 15 1.72
31 0.352 0.520 0.361- 1 1.10
32 0.346 0.605 0.396- 1 1.10
33 0.382 0.605 0.590- 17 0.98
34 0.349 0.406 0.509- 2 1.10
35 0.342 0.431 0.622- 2 1.10
36 0.394 0.443 0.569- 2 1.10
37 0.491 0.496 0.391- 3 1.10
38 0.445 0.462 0.331- 3 1.10
39 0.448 0.451 0.449- 3 1.10
40 0.467 0.616 0.514- 19 0.97
41 0.469 0.619 0.314- 20 0.98
42 0.232 0.577 0.638- 9 1.50
43 0.204 0.561 0.487- 9 1.49
44 0.185 0.373 0.714- 10 1.49
45 0.223 0.475 0.766- 10 1.49
46 0.257 0.350 0.523- 11 1.49
47 0.176 0.342 0.544- 11 1.49
48 0.235 0.423 0.371- 26 1.02
49 0.180 0.431 0.385- 26 1.02
50 0.140 0.535 0.735- 27 1.02
51 0.113 0.471 0.687- 27 1.02
52 0.663 0.618 0.368- 4 1.10
53 0.628 0.637 0.276- 4 1.10
54 0.539 0.660 0.377- 21 0.99
55 0.629 0.515 0.505- 5 1.10
56 0.570 0.507 0.522- 5 1.10
57 0.598 0.583 0.552- 5 1.10
58 0.636 0.795 0.522- 6 1.10
59 0.677 0.730 0.513- 6 1.10
60 0.622 0.711 0.551- 6 1.10
61 0.558 0.785 0.372- 23 0.97
62 0.669 0.810 0.341- 24 0.97
63 0.533 0.447 0.218- 14 1.49
64 0.609 0.465 0.170- 14 1.49
65 0.569 0.264 0.375- 15 1.49
66 0.512 0.352 0.357- 15 1.49
67 0.657 0.352 0.413- 16 1.49
68 0.651 0.274 0.287- 16 1.49
69 0.702 0.433 0.295- 29 1.02
70 0.691 0.395 0.197- 29 1.02
71 0.503 0.295 0.186- 30 1.02
72 0.543 0.236 0.193- 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)
0.361900490 0.556211740 0.413185200
0.357414790 0.444478700 0.558607420
0.454494990 0.486287320 0.394361120
0.629085240 0.636354420 0.349687300
0.596660570 0.542025490 0.502077050
0.641379330 0.741809890 0.503464470
0.338596410 0.529784070 0.523892610
0.423475890 0.566775230 0.409051440
0.233269430 0.532653100 0.558130570
0.191225880 0.446222610 0.699729800
0.214138350 0.386824670 0.517139780
0.585941050 0.574020580 0.387131440
0.623345650 0.724871640 0.386229280
0.580092180 0.449012060 0.247184440
0.549075440 0.314516210 0.313536520
0.647244620 0.345608070 0.315436690
0.351818650 0.586473530 0.599885850
0.283557430 0.528452610 0.516706000
0.436526880 0.601620380 0.508028450
0.436555110 0.618237110 0.326041510
0.536098180 0.611107230 0.381690670
0.586269470 0.509594450 0.320069800
0.568460550 0.739715650 0.374875240
0.651004350 0.774243540 0.316303510
0.213715840 0.454580290 0.592260380
0.208054480 0.407885340 0.406681850
0.140793120 0.485226090 0.720012120
0.592682510 0.370917440 0.290285000
0.688229800 0.391878190 0.264174570
0.525221010 0.271499770 0.226498910
0.351947090 0.520443160 0.360885400
0.346396680 0.604595890 0.396097930
0.381738290 0.604734900 0.590391170
0.348780260 0.405887200 0.509257170
0.341698820 0.430610650 0.622275830
0.393741470 0.443260280 0.568670800
0.490560290 0.495818000 0.391471430
0.444938940 0.461927910 0.331373970
0.448148330 0.450921030 0.449011150
0.467423710 0.615581330 0.513900670
0.468533970 0.618998570 0.314074000
0.231554380 0.576906180 0.638494020
0.204261380 0.560762030 0.486523920
0.184524950 0.373120790 0.714044890
0.222795590 0.475371580 0.765825910
0.257397850 0.350126120 0.523023340
0.176492900 0.342319420 0.543884380
0.235089000 0.422670370 0.370780680
0.180105790 0.431445370 0.384678290
0.139999930 0.534856550 0.734905150
0.112755370 0.471388120 0.686603150
0.662524530 0.618086500 0.368224480
0.628129470 0.637126070 0.276056100
0.539152100 0.660142430 0.377342260
0.628734560 0.515350320 0.505171630
0.570461940 0.506598190 0.522277030
0.597514260 0.582605870 0.551618940
0.636118040 0.794583830 0.521669910
0.676958470 0.730358830 0.512896010
0.622349220 0.711246950 0.551150390
0.557791210 0.785430680 0.371848370
0.668900100 0.809935680 0.341304570
0.532504820 0.446885860 0.218334520
0.609347330 0.465063390 0.169786070
0.568988130 0.263780030 0.374727290
0.512251120 0.352392570 0.356796490
0.656536220 0.351720180 0.412892100
0.651121020 0.274217730 0.287269930
0.701660170 0.432526920 0.294504910
0.691207510 0.394764260 0.196783960
0.502862340 0.294556070 0.185751660
0.542597110 0.235931070 0.192612740
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)
0.36190049 0.55621174 0.41318520
0.35741479 0.44447870 0.55860742
0.45449499 0.48628732 0.39436112
0.62908524 0.63635442 0.34968730
0.59666057 0.54202549 0.50207705
0.64137933 0.74180989 0.50346447
0.33859641 0.52978407 0.52389261
0.42347589 0.56677523 0.40905144
0.23326943 0.53265310 0.55813057
0.19122588 0.44622261 0.69972980
0.21413835 0.38682467 0.51713978
0.58594105 0.57402058 0.38713144
0.62334565 0.72487164 0.38622928
0.58009218 0.44901206 0.24718444
0.54907544 0.31451621 0.31353652
0.64724462 0.34560807 0.31543669
0.35181865 0.58647353 0.59988585
0.28355743 0.52845261 0.51670600
0.43652688 0.60162038 0.50802845
0.43655511 0.61823711 0.32604151
0.53609818 0.61110723 0.38169067
0.58626947 0.50959445 0.32006980
0.56846055 0.73971565 0.37487524
0.65100435 0.77424354 0.31630351
0.21371584 0.45458029 0.59226038
0.20805448 0.40788534 0.40668185
0.14079312 0.48522609 0.72001212
0.59268251 0.37091744 0.29028500
0.68822980 0.39187819 0.26417457
0.52522101 0.27149977 0.22649891
0.35194709 0.52044316 0.36088540
0.34639668 0.60459589 0.39609793
0.38173829 0.60473490 0.59039117
0.34878026 0.40588720 0.50925717
0.34169882 0.43061065 0.62227583
0.39374147 0.44326028 0.56867080
0.49056029 0.49581800 0.39147143
0.44493894 0.46192791 0.33137397
0.44814833 0.45092103 0.44901115
0.46742371 0.61558133 0.51390067
0.46853397 0.61899857 0.31407400
0.23155438 0.57690618 0.63849402
0.20426138 0.56076203 0.48652392
0.18452495 0.37312079 0.71404489
0.22279559 0.47537158 0.76582591
0.25739785 0.35012612 0.52302334
0.17649290 0.34231942 0.54388438
0.23508900 0.42267037 0.37078068
0.18010579 0.43144537 0.38467829
0.13999993 0.53485655 0.73490515
0.11275537 0.47138812 0.68660315
0.66252453 0.61808650 0.36822448
0.62812947 0.63712607 0.27605610
0.53915210 0.66014243 0.37734226
0.62873456 0.51535032 0.50517163
0.57046194 0.50659819 0.52227703
0.59751426 0.58260587 0.55161894
0.63611804 0.79458383 0.52166991
0.67695847 0.73035883 0.51289601
0.62234922 0.71124695 0.55115039
0.55779121 0.78543068 0.37184837
0.66890010 0.80993568 0.34130457
0.53250482 0.44688586 0.21833452
0.60934733 0.46506339 0.16978607
0.56898813 0.26378003 0.37472729
0.51225112 0.35239257 0.35679649
0.65653622 0.35172018 0.41289210
0.65112102 0.27421773 0.28726993
0.70166017 0.43252692 0.29450491
0.69120751 0.39476426 0.19678396
0.50286234 0.29455607 0.18575166
0.54259711 0.23593107 0.19261274
position of ions in cartesian coordinates (Angst):
10.85701470 11.12423480 6.19777800
10.72244370 8.88957400 8.37911130
13.63484970 9.72574640 5.91541680
18.87255720 12.72708840 5.24530950
17.89981710 10.84050980 7.53115575
19.24137990 14.83619780 7.55196705
10.15789230 10.59568140 7.85838915
12.70427670 11.33550460 6.13577160
6.99808290 10.65306200 8.37195855
5.73677640 8.92445220 10.49594700
6.42415050 7.73649340 7.75709670
17.57823150 11.48041160 5.80697160
18.70036950 14.49743280 5.79343920
17.40276540 8.98024120 3.70776660
16.47226320 6.29032420 4.70304780
19.41733860 6.91216140 4.73155035
10.55455950 11.72947060 8.99828775
8.50672290 10.56905220 7.75059000
13.09580640 12.03240760 7.62042675
13.09665330 12.36474220 4.89062265
16.08294540 12.22214460 5.72536005
17.58808410 10.19188900 4.80104700
17.05381650 14.79431300 5.62312860
19.53013050 15.48487080 4.74455265
6.41147520 9.09160580 8.88390570
6.24163440 8.15770680 6.10022775
4.22379360 9.70452180 10.80018180
17.78047530 7.41834880 4.35427500
20.64689400 7.83756380 3.96261855
15.75663030 5.42999540 3.39748365
10.55841270 10.40886320 5.41328100
10.39190040 12.09191780 5.94146895
11.45214870 12.09469800 8.85586755
10.46340780 8.11774400 7.63885755
10.25096460 8.61221300 9.33413745
11.81224410 8.86520560 8.53006200
14.71680870 9.91636000 5.87207145
13.34816820 9.23855820 4.97060955
13.44444990 9.01842060 6.73516725
14.02271130 12.31162660 7.70851005
14.05601910 12.37997140 4.71111000
6.94663140 11.53812360 9.57741030
6.12784140 11.21524060 7.29785880
5.53574850 7.46241580 10.71067335
6.68386770 9.50743160 11.48738865
7.72193550 7.00252240 7.84535010
5.29478700 6.84638840 8.15826570
7.05267000 8.45340740 5.56171020
5.40317370 8.62890740 5.77017435
4.19999790 10.69713100 11.02357725
3.38266110 9.42776240 10.29904725
19.87573590 12.36173000 5.52336720
18.84388410 12.74252140 4.14084150
16.17456300 13.20284860 5.66013390
18.86203680 10.30700640 7.57757445
17.11385820 10.13196380 7.83415545
17.92542780 11.65211740 8.27428410
19.08354120 15.89167660 7.82504865
20.30875410 14.60717660 7.69344015
18.67047660 14.22493900 8.26725585
16.73373630 15.70861360 5.57772555
20.06700300 16.19871360 5.11956855
15.97514460 8.93771720 3.27501780
18.28041990 9.30126780 2.54679105
17.06964390 5.27560060 5.62090935
15.36753360 7.04785140 5.35194735
19.69608660 7.03440360 6.19338150
19.53363060 5.48435460 4.30904895
21.04980510 8.65053840 4.41757365
20.73622530 7.89528520 2.95175940
15.08587020 5.89112140 2.78627490
16.27791330 4.71862140 2.88919110
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 4248 (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) : 0.1510460E+04 (-0.4352796E+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 = 15775.52119847
-Hartree energ DENC = -21293.31670447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94097705
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01999613
eigenvalues EBANDS = -1041.55521750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.46020187 eV
energy without entropy = 1510.44020574 energy(sigma->0) = 1510.45353650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256056E+04 (-0.1178495E+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 = 15775.52119847
-Hartree energ DENC = -21293.31670447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94097705
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02557269
eigenvalues EBANDS = -2297.61700548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.40399045 eV
energy without entropy = 254.37841776 energy(sigma->0) = 254.39546622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6089219E+03 (-0.6047822E+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 = 15775.52119847
-Hartree energ DENC = -21293.31670447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94097705
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02649202
eigenvalues EBANDS = -2906.53978134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.51786608 eV
energy without entropy = -354.54435810 energy(sigma->0) = -354.52669676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7863630E+02 (-0.7831208E+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 = 15775.52119847
-Hartree energ DENC = -21293.31670447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94097705
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03348711
eigenvalues EBANDS = -2985.18307774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.15416739 eV
energy without entropy = -433.18765450 energy(sigma->0) = -433.16532976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1863846E+01 (-0.1860534E+01)
number of electron 184.0000031 magnetization
augmentation part 8.2858074 magnetization
Broyden mixing:
rms(total) = 0.42594E+01 rms(broyden)= 0.42568E+01
rms(prec ) = 0.44188E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -21293.31670447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94097705
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03375940
eigenvalues EBANDS = -2987.04719615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01801351 eV
energy without entropy = -435.05177291 energy(sigma->0) = -435.02926665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4582362E+02 (-0.1485784E+02)
number of electron 184.0000025 magnetization
augmentation part 6.4058330 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -21718.80406059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22847972
PAW double counting = 10128.51299492 -9983.01578070
entropy T*S EENTRO = 0.04291145
eigenvalues EBANDS = -2535.92183874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19438988 eV
energy without entropy = -389.23730133 energy(sigma->0) = -389.20869369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3453130E+01 (-0.1255226E+01)
number of electron 184.0000025 magnetization
augmentation part 6.1084186 magnetization
Broyden mixing:
rms(total) = 0.10364E+01 rms(broyden)= 0.10361E+01
rms(prec ) = 0.10611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
1.2913 1.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -21859.27241925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44869607
PAW double counting = 15053.64004435 -14908.88187038
entropy T*S EENTRO = 0.04746628
eigenvalues EBANDS = -2399.48608056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74125942 eV
energy without entropy = -385.78872570 energy(sigma->0) = -385.75708151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1418627E+01 (-0.2034221E+00)
number of electron 184.0000025 magnetization
augmentation part 6.2065435 magnetization
Broyden mixing:
rms(total) = 0.41975E+00 rms(broyden)= 0.41970E+00
rms(prec ) = 0.43832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
2.3062 1.0812 1.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -21930.23219885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.39043167
PAW double counting = 17260.45001620 -17115.90846275
entropy T*S EENTRO = 0.03764763
eigenvalues EBANDS = -2330.82297030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.32263234 eV
energy without entropy = -384.36027997 energy(sigma->0) = -384.33518155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5532459E+00 (-0.8081113E-01)
number of electron 184.0000025 magnetization
augmentation part 6.1751679 magnetization
Broyden mixing:
rms(total) = 0.11933E+00 rms(broyden)= 0.11908E+00
rms(prec ) = 0.13849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
2.3157 1.0527 1.0527 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22014.72049836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69880616
PAW double counting = 18966.55779280 -18822.33202962
entropy T*S EENTRO = 0.04437260
eigenvalues EBANDS = -2249.78073407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76938643 eV
energy without entropy = -383.81375903 energy(sigma->0) = -383.78417730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.4265118E-01 (-0.3344470E-01)
number of electron 184.0000024 magnetization
augmentation part 6.1661924 magnetization
Broyden mixing:
rms(total) = 0.87696E-01 rms(broyden)= 0.87359E-01
rms(prec ) = 0.10425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
2.2547 1.4469 1.0462 1.0462 0.4955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22029.06101676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05955359
PAW double counting = 19007.96621911 -18863.70715376
entropy T*S EENTRO = 0.04401404
eigenvalues EBANDS = -2235.79125554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72673525 eV
energy without entropy = -383.77074929 energy(sigma->0) = -383.74140660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3515814E-01 (-0.3134325E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1641190 magnetization
Broyden mixing:
rms(total) = 0.58277E-01 rms(broyden)= 0.58205E-01
rms(prec ) = 0.74000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.2418 1.4958 1.0807 1.0807 0.8412 0.5088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22044.06263996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32379216
PAW double counting = 19000.69943636 -18856.37932594
entropy T*S EENTRO = 0.04553982
eigenvalues EBANDS = -2221.08128362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69157711 eV
energy without entropy = -383.73711693 energy(sigma->0) = -383.70675705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.8706631E-02 (-0.1264645E-01)
number of electron 184.0000025 magnetization
augmentation part 6.1640077 magnetization
Broyden mixing:
rms(total) = 0.60750E-01 rms(broyden)= 0.60577E-01
rms(prec ) = 0.73960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
2.3183 2.3183 1.1276 1.1276 0.9577 0.4316 0.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22054.67493955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51383718
PAW double counting = 18999.81473044 -18855.46481403
entropy T*S EENTRO = 0.04310321
eigenvalues EBANDS = -2210.67769179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68287048 eV
energy without entropy = -383.72597369 energy(sigma->0) = -383.69723822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2031558E-01 (-0.2823877E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1636822 magnetization
Broyden mixing:
rms(total) = 0.40573E-01 rms(broyden)= 0.40497E-01
rms(prec ) = 0.51105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
2.5418 2.5418 1.0706 1.0706 0.9369 0.9369 0.4529 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22073.34543398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82637276
PAW double counting = 18985.07026627 -18840.66550160
entropy T*S EENTRO = 0.04675039
eigenvalues EBANDS = -2192.35791281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66255490 eV
energy without entropy = -383.70930530 energy(sigma->0) = -383.67813837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2054739E-02 (-0.3918897E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1595128 magnetization
Broyden mixing:
rms(total) = 0.34492E-01 rms(broyden)= 0.34326E-01
rms(prec ) = 0.42146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
2.8531 2.6580 1.1411 1.1411 0.9284 0.8960 0.8960 0.4266 0.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22085.04431069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00870137
PAW double counting = 18975.95915975 -18831.54082985
entropy T*S EENTRO = 0.04795506
eigenvalues EBANDS = -2180.85407988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66050016 eV
energy without entropy = -383.70845522 energy(sigma->0) = -383.67648518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5077360E-02 (-0.2887653E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1598752 magnetization
Broyden mixing:
rms(total) = 0.29074E-01 rms(broyden)= 0.28851E-01
rms(prec ) = 0.34670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
3.3899 2.4964 1.1980 1.1980 1.1568 1.0542 0.7702 0.7702 0.4220 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22095.83289246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12083505
PAW double counting = 18954.87924549 -18810.44098454
entropy T*S EENTRO = 0.05305548
eigenvalues EBANDS = -2170.20774061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66557752 eV
energy without entropy = -383.71863300 energy(sigma->0) = -383.68326268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6376010E-02 (-0.8700923E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1580644 magnetization
Broyden mixing:
rms(total) = 0.18256E-01 rms(broyden)= 0.18155E-01
rms(prec ) = 0.22395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
3.7462 2.5063 1.9729 1.1250 1.1250 0.9071 0.9071 0.9766 0.6235 0.4148
0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22103.60933623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20306777
PAW double counting = 18947.76774773 -18803.32726163
entropy T*S EENTRO = 0.05400706
eigenvalues EBANDS = -2162.52308230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67195353 eV
energy without entropy = -383.72596059 energy(sigma->0) = -383.68995589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1064045E-01 (-0.5337050E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1580597 magnetization
Broyden mixing:
rms(total) = 0.91033E-02 rms(broyden)= 0.90394E-02
rms(prec ) = 0.12325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
4.4139 2.4632 2.2583 1.0804 1.0804 1.1079 1.1079 0.8712 0.8712 0.6022
0.4146 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22110.64040373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24328583
PAW double counting = 18938.29460493 -18793.85359179
entropy T*S EENTRO = 0.05687822
eigenvalues EBANDS = -2155.54627152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68259399 eV
energy without entropy = -383.73947221 energy(sigma->0) = -383.70155339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8542152E-02 (-0.2533604E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1585332 magnetization
Broyden mixing:
rms(total) = 0.77878E-02 rms(broyden)= 0.77728E-02
rms(prec ) = 0.96141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
4.5352 2.3713 2.3713 1.1400 1.1400 1.1036 1.1036 0.9127 0.8671 0.8671
0.5761 0.4145 0.4145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22115.33375537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25729879
PAW double counting = 18935.08431543 -18790.64028640
entropy T*S EENTRO = 0.05886106
eigenvalues EBANDS = -2150.88047370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69113614 eV
energy without entropy = -383.74999720 energy(sigma->0) = -383.71075649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3397312E-02 (-0.1354411E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1582807 magnetization
Broyden mixing:
rms(total) = 0.72592E-02 rms(broyden)= 0.72465E-02
rms(prec ) = 0.90330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
4.9444 2.4865 2.4865 1.0660 1.0660 1.1406 1.0596 1.0596 0.8161 0.8161
0.4146 0.4146 0.6394 0.5226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22116.36392638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26032397
PAW double counting = 18937.41696728 -18792.97317179
entropy T*S EENTRO = 0.06026247
eigenvalues EBANDS = -2149.85789307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69453345 eV
energy without entropy = -383.75479592 energy(sigma->0) = -383.71462094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3335908E-02 (-0.3793658E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1581148 magnetization
Broyden mixing:
rms(total) = 0.64074E-02 rms(broyden)= 0.63910E-02
rms(prec ) = 0.81794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
4.9102 2.4818 2.4818 1.2593 1.2593 1.0523 1.0523 1.0430 0.8923 0.8923
0.6783 0.6783 0.4150 0.4150 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22117.94131872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26379680
PAW double counting = 18938.26282782 -18793.81884734
entropy T*S EENTRO = 0.06121613
eigenvalues EBANDS = -2148.28844812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69786936 eV
energy without entropy = -383.75908549 energy(sigma->0) = -383.71827474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1956536E-02 (-0.3078558E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1581720 magnetization
Broyden mixing:
rms(total) = 0.57468E-02 rms(broyden)= 0.57401E-02
rms(prec ) = 0.75580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
4.9275 2.4799 2.4799 1.2710 1.2710 1.0532 1.0532 1.0416 0.8824 0.8824
0.6559 0.6559 0.4150 0.4150 0.4358 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22118.46657017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26354505
PAW double counting = 18940.18445254 -18795.74032104
entropy T*S EENTRO = 0.06259282
eigenvalues EBANDS = -2147.76642917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69982589 eV
energy without entropy = -383.76241872 energy(sigma->0) = -383.72069017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4839443E-03 (-0.1476924E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1580689 magnetization
Broyden mixing:
rms(total) = 0.58928E-02 rms(broyden)= 0.58910E-02
rms(prec ) = 0.77281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
4.9258 2.4844 2.4844 1.3416 1.3416 1.0635 1.0635 1.0114 0.8709 0.8709
0.4149 0.4149 0.6138 0.6138 0.5807 0.4543 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22118.65306758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26337733
PAW double counting = 18940.46839629 -18796.02413446
entropy T*S EENTRO = 0.06308651
eigenvalues EBANDS = -2147.58087201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70030984 eV
energy without entropy = -383.76339635 energy(sigma->0) = -383.72133868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.9023345E-04 (-0.1666459E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1579955 magnetization
Broyden mixing:
rms(total) = 0.60391E-02 rms(broyden)= 0.60385E-02
rms(prec ) = 0.78141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
5.2427 2.5906 2.5731 2.4068 1.4154 1.4154 1.1428 0.9246 0.9246 0.9607
0.9607 0.8687 0.8687 0.4150 0.4150 0.5975 0.4939 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22118.59725498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26380337
PAW double counting = 18940.60666025 -18796.16261900
entropy T*S EENTRO = 0.06296946
eigenvalues EBANDS = -2147.63668279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70021961 eV
energy without entropy = -383.76318907 energy(sigma->0) = -383.72120943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4488317E-03 (-0.6870639E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1576433 magnetization
Broyden mixing:
rms(total) = 0.87387E-02 rms(broyden)= 0.87216E-02
rms(prec ) = 0.98391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
5.6773 4.8207 2.6951 2.3679 1.7933 1.0837 1.0837 1.1492 1.1492 0.8592
0.8592 0.8408 0.7088 0.7088 0.6501 0.6501 0.4150 0.4150 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22118.35245026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26356161
PAW double counting = 18940.19304490 -18795.74884347
entropy T*S EENTRO = 0.05961725
eigenvalues EBANDS = -2147.87850253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70066844 eV
energy without entropy = -383.76028569 energy(sigma->0) = -383.72054085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.4924325E-04 (-0.1683864E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1575741 magnetization
Broyden mixing:
rms(total) = 0.83238E-02 rms(broyden)= 0.83078E-02
rms(prec ) = 0.91105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
5.3474 5.7023 2.7094 2.3893 1.7756 1.0605 1.0605 1.1528 1.1528 0.8604
0.8604 0.8186 0.8186 0.6615 0.6221 0.6221 0.4150 0.4150 0.4053 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22118.00405950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26160978
PAW double counting = 18938.55818795 -18794.11293710
entropy T*S EENTRO = 0.05611687
eigenvalues EBANDS = -2148.22244126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70061919 eV
energy without entropy = -383.75673606 energy(sigma->0) = -383.71932482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1233474E-03 (-0.8692752E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1576020 magnetization
Broyden mixing:
rms(total) = 0.73682E-02 rms(broyden)= 0.73653E-02
rms(prec ) = 0.82689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
5.4370 5.7071 2.7148 2.3962 1.7345 1.0649 1.0649 1.1550 1.1550 0.8658
0.8658 0.8100 0.8100 0.6684 0.6137 0.6137 0.4150 0.4150 0.4066 0.1798
0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22117.82883846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26084602
PAW double counting = 18938.47323578 -18794.02797948
entropy T*S EENTRO = 0.05542328
eigenvalues EBANDS = -2148.39633375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70074254 eV
energy without entropy = -383.75616582 energy(sigma->0) = -383.71921697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4070257E-03 (-0.5465107E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1577148 magnetization
Broyden mixing:
rms(total) = 0.72465E-02 rms(broyden)= 0.72463E-02
rms(prec ) = 0.81679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
5.7831 2.4660 2.4660 2.7209 2.3964 1.6511 1.1964 1.1964 1.0097 1.0097
0.9102 0.9102 0.8385 0.8385 0.6557 0.6557 0.6539 0.6539 0.4150 0.4150
0.4681 0.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22117.95573773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26055885
PAW double counting = 18938.75108011 -18794.30562940
entropy T*S EENTRO = 0.05578839
eigenvalues EBANDS = -2148.27011386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70114957 eV
energy without entropy = -383.75693795 energy(sigma->0) = -383.71974570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.7409912E-03 (-0.6621776E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1577944 magnetization
Broyden mixing:
rms(total) = 0.78424E-02 rms(broyden)= 0.78296E-02
rms(prec ) = 0.89154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
5.7669 3.4269 3.4269 2.6861 2.4010 1.6698 1.1896 1.1896 1.0339 1.0339
0.9171 0.9171 0.6303 0.6303 0.8084 0.8084 0.7056 0.6149 0.6149 0.4150
0.4150 0.4098 0.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22118.99241351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26340123
PAW double counting = 18939.10223868 -18794.65710238
entropy T*S EENTRO = 0.05974472
eigenvalues EBANDS = -2147.24066336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70189056 eV
energy without entropy = -383.76163528 energy(sigma->0) = -383.72180546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1003566E-03 (-0.9358273E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1577345 magnetization
Broyden mixing:
rms(total) = 0.78625E-02 rms(broyden)= 0.78563E-02
rms(prec ) = 0.90175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
5.8155 4.2242 2.6695 2.4069 1.3714 1.3714 1.7235 1.1848 1.1848 1.0376
1.0376 0.9113 0.9113 0.8630 0.8630 0.6360 0.6360 0.6235 0.6040 0.6040
0.4150 0.4150 0.4076 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22119.32094681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26449841
PAW double counting = 18939.00213464 -18794.55705415
entropy T*S EENTRO = 0.06141216
eigenvalues EBANDS = -2146.91473853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70179020 eV
energy without entropy = -383.76320236 energy(sigma->0) = -383.72226092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4778885E-03 (-0.3920648E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1573588 magnetization
Broyden mixing:
rms(total) = 0.66065E-02 rms(broyden)= 0.65954E-02
rms(prec ) = 0.74897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
8.3010 6.1376 2.8795 2.4532 1.6566 1.6566 1.6130 1.2235 1.2235 1.0412
1.0412 0.7117 0.7117 0.9360 0.9360 0.8595 0.8595 0.7236 0.6876 0.6876
0.4150 0.4150 0.4543 0.4066 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22118.67777559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26309811
PAW double counting = 18940.14116886 -18795.69610958
entropy T*S EENTRO = 0.05824689
eigenvalues EBANDS = -2147.55380085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70226809 eV
energy without entropy = -383.76051498 energy(sigma->0) = -383.72168372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4866595E-02 (-0.2634554E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1574354 magnetization
Broyden mixing:
rms(total) = 0.80260E-02 rms(broyden)= 0.80012E-02
rms(prec ) = 0.88224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
13.1439 6.5771 3.0158 2.1309 2.1309 1.5331 1.5331 1.3087 1.3087 1.0881
1.0881 1.0045 1.0045 0.7469 0.7469 0.8902 0.7671 0.7671 0.6869 0.6869
0.4150 0.4150 0.4468 0.4468 0.4083 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22117.48453740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25165884
PAW double counting = 18944.08389453 -18799.63772096
entropy T*S EENTRO = 0.05267625
eigenvalues EBANDS = -2148.73601001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70713469 eV
energy without entropy = -383.75981094 energy(sigma->0) = -383.72469344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.4873813E-02 (-0.8228054E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1577387 magnetization
Broyden mixing:
rms(total) = 0.16716E-01 rms(broyden)= 0.16710E-01
rms(prec ) = 0.18716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6130
10.9727 6.7599 3.1953 2.4038 2.4038 1.3745 1.3745 1.2533 1.2533 1.1044
1.1044 0.7773 0.7773 0.9476 0.9476 0.4293 0.8991 0.7881 0.7881 0.6742
0.6742 0.4150 0.4150 0.5292 0.5292 0.4077 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22115.69149221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24165119
PAW double counting = 18943.17309694 -18798.72515201
entropy T*S EENTRO = 0.05115830
eigenvalues EBANDS = -2150.52417478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71200850 eV
energy without entropy = -383.76316680 energy(sigma->0) = -383.72906127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2297752E-04 (-0.4431277E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1587235 magnetization
Broyden mixing:
rms(total) = 0.12182E-01 rms(broyden)= 0.12177E-01
rms(prec ) = 0.13798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
9.1105 6.7972 3.2972 2.4103 2.4103 1.1431 1.2459 1.2459 1.2711 1.2711
1.1064 1.1064 0.7899 0.7899 0.9584 0.9584 0.9082 0.7893 0.7893 0.6850
0.6850 0.5580 0.5580 0.4150 0.4150 0.4805 0.4075 0.3441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22116.85962332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24020300
PAW double counting = 18945.55347322 -18801.10484064
entropy T*S EENTRO = 0.05145103
eigenvalues EBANDS = -2149.35559884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71203148 eV
energy without entropy = -383.76348251 energy(sigma->0) = -383.72918182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) : 0.8424175E-03 (-0.2116983E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1582901 magnetization
Broyden mixing:
rms(total) = 0.75587E-02 rms(broyden)= 0.75556E-02
rms(prec ) = 0.86412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
7.0585 3.9123 3.9123 3.3224 2.3807 2.3807 1.2713 1.2713 1.3320 1.3320
0.7947 0.7947 1.0825 1.0825 0.9321 0.9321 1.0076 0.8424 0.8424 0.6131
0.6131 0.6863 0.6863 0.6425 0.4150 0.4150 0.5114 0.4076 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22117.99338471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24448051
PAW double counting = 18946.65815242 -18802.21100001
entropy T*S EENTRO = 0.05263787
eigenvalues EBANDS = -2148.22497920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71118906 eV
energy without entropy = -383.76382693 energy(sigma->0) = -383.72873501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.8090704E-03 (-0.4754152E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1584842 magnetization
Broyden mixing:
rms(total) = 0.93352E-02 rms(broyden)= 0.92963E-02
rms(prec ) = 0.10326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
7.2811 4.2606 4.2606 3.4007 2.3806 2.3806 1.2261 1.2261 1.3548 1.3548
0.8141 0.8141 0.9242 0.9242 1.0372 1.0372 0.9758 0.8459 0.8459 0.6634
0.6634 0.7935 0.4150 0.4150 0.6360 0.6360 0.5836 0.5128 0.4076 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22120.37058938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25047933
PAW double counting = 18945.70070979 -18801.25483821
entropy T*S EENTRO = 0.06052170
eigenvalues EBANDS = -2145.85956729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71037999 eV
energy without entropy = -383.77090169 energy(sigma->0) = -383.73055389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3352738E-03 (-0.6739511E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1578699 magnetization
Broyden mixing:
rms(total) = 0.10516E-01 rms(broyden)= 0.10482E-01
rms(prec ) = 0.11730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
7.3448 4.5089 4.5089 3.4529 2.3535 2.3535 1.0920 1.0920 1.3485 1.3485
0.8155 0.8155 1.0863 1.0863 0.9178 0.9178 0.8294 0.8294 0.9244 0.7248
0.7248 0.7187 0.7187 0.5820 0.5820 0.4150 0.4150 0.5412 0.5412 0.4076
0.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22121.52447771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25393355
PAW double counting = 18946.37021238 -18801.92536848
entropy T*S EENTRO = 0.06507128
eigenvalues EBANDS = -2144.71231980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71004471 eV
energy without entropy = -383.77511600 energy(sigma->0) = -383.73173514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1365197E-03 (-0.2147394E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1577694 magnetization
Broyden mixing:
rms(total) = 0.90773E-02 rms(broyden)= 0.90704E-02
rms(prec ) = 0.10184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
7.3462 4.5617 4.5617 3.4714 2.3435 2.3435 1.0397 1.0397 1.3465 1.3465
0.9709 0.9709 1.0905 1.0905 0.7752 0.7752 0.8383 0.8383 0.9223 0.7418
0.7418 0.7087 0.7087 0.5813 0.5813 0.4150 0.4150 0.5436 0.5436 0.4076
0.3467 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22121.83904430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25389252
PAW double counting = 18947.04754517 -18802.60284475
entropy T*S EENTRO = 0.06578831
eigenvalues EBANDS = -2144.39814921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70990819 eV
energy without entropy = -383.77569650 energy(sigma->0) = -383.73183763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1458447E-03 (-0.1415450E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1576304 magnetization
Broyden mixing:
rms(total) = 0.83401E-02 rms(broyden)= 0.83396E-02
rms(prec ) = 0.93915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
7.3567 4.5450 4.5450 3.4739 2.3395 2.3395 1.0578 1.0578 1.3497 1.3497
0.9731 0.9731 1.0810 1.0810 0.7807 0.7807 0.8471 0.8471 0.9087 0.7426
0.7426 0.7179 0.7179 0.5937 0.5937 0.4150 0.4150 0.5436 0.5436 0.1377
0.4076 0.3467 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22121.93320344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25421997
PAW double counting = 18947.15419738 -18802.70956131
entropy T*S EENTRO = 0.06587229
eigenvalues EBANDS = -2144.30419132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70976235 eV
energy without entropy = -383.77563464 energy(sigma->0) = -383.73171978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4106878E-05 (-0.2498776E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1576304 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15775.52119847
-Hartree energ DENC = -22121.92667697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25428586
PAW double counting = 18947.19572056 -18802.75113729
entropy T*S EENTRO = 0.06587169
eigenvalues EBANDS = -2144.31073438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70976646 eV
energy without entropy = -383.77563815 energy(sigma->0) = -383.73172369
--------------------------------------------------------------------------------------------------------
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 -57.1616 2 -57.2024 3 -57.3116 4 -57.9360 5 -57.8387
6 -58.2730 7 -92.8493 8 -92.8852 9 -93.1808 10 -93.0442
11 -93.0172 12 -93.5459 13 -93.8514 14 -93.3641 15 -93.0430
16 -93.0433 17 -79.0886 18 -79.7082 19 -79.8300 20 -79.4507
21 -80.0069 22 -80.0972 23 -80.8183 24 -80.5364 25 -72.2345
26 -72.4213 27 -72.5949 28 -72.1162 29 -72.4723 30 -72.5468
31 -41.2952 32 -41.2126 33 -43.2083 34 -41.0417 35 -41.0073
36 -41.0627 37 -41.1357 38 -41.1302 39 -41.1342 40 -44.1506
41 -43.6591 42 -39.9411 43 -39.8538 44 -40.0557 45 -40.0389
46 -39.9716 47 -40.0368 48 -43.1030 49 -43.1336 50 -43.2465
51 -43.2687 52 -42.0328 53 -41.9617 54 -43.8792 55 -41.6302
56 -41.5911 57 -41.6750 58 -42.0880 59 -42.0593 60 -42.0352
61 -45.1252 62 -44.9626 63 -40.1297 64 -40.0811 65 -40.1072
66 -40.0617 67 -40.0011 68 -39.9631 69 -43.2455 70 -43.2073
71 -43.2260 72 -43.2388
E-fermi : -5.4329 XC(G=0): -1.0824 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3416 2.00000
2 -24.8091 2.00000
3 -24.5239 2.00000
4 -24.3343 2.00000
5 -23.9992 2.00000
6 -23.9461 2.00000
7 -23.7302 2.00000
8 -23.3741 2.00000
9 -20.7445 2.00000
10 -20.7368 2.00000
11 -20.5836 2.00000
12 -20.5626 2.00000
13 -19.7713 2.00000
14 -19.7666 2.00000
15 -17.5559 2.00000
16 -17.0762 2.00000
17 -16.7521 2.00000
18 -16.6707 2.00000
19 -16.2711 2.00000
20 -15.9517 2.00000
21 -14.1102 2.00000
22 -13.7251 2.00000
23 -13.5269 2.00000
24 -12.9765 2.00000
25 -12.9644 2.00000
26 -12.8975 2.00000
27 -12.6831 2.00000
28 -12.5643 2.00000
29 -12.2680 2.00000
30 -12.0142 2.00000
31 -11.6814 2.00000
32 -11.6659 2.00000
33 -11.6583 2.00000
34 -11.6295 2.00000
35 -11.5269 2.00000
36 -11.4629 2.00000
37 -10.8710 2.00000
38 -10.5101 2.00000
39 -10.4978 2.00000
40 -10.3265 2.00000
41 -10.1183 2.00000
42 -10.0056 2.00000
43 -9.8441 2.00000
44 -9.8155 2.00000
45 -9.7382 2.00000
46 -9.7188 2.00000
47 -9.6171 2.00000
48 -9.5625 2.00000
49 -9.4393 2.00000
50 -9.4280 2.00000
51 -9.3431 2.00000
52 -9.2420 2.00000
53 -9.1286 2.00000
54 -9.0934 2.00000
55 -9.0151 2.00000
56 -8.9189 2.00000
57 -8.7898 2.00000
58 -8.7751 2.00000
59 -8.7198 2.00000
60 -8.5923 2.00000
61 -8.5487 2.00000
62 -8.4680 2.00000
63 -8.3552 2.00000
64 -8.2502 2.00000
65 -8.2317 2.00000
66 -8.1649 2.00000
67 -8.0709 2.00000
68 -7.8841 2.00000
69 -7.7867 2.00000
70 -7.6738 2.00000
71 -7.5392 2.00000
72 -7.4996 2.00000
73 -7.4841 2.00000
74 -7.4047 2.00000
75 -7.3242 2.00000
76 -7.3137 2.00000
77 -7.1602 2.00000
78 -7.1383 2.00000
79 -6.9826 2.00000
80 -6.8930 2.00000
81 -6.7760 2.00000
82 -6.5785 2.00000
83 -6.4275 2.00000
84 -6.3841 2.00000
85 -6.2880 2.00000
86 -6.2463 2.00000
87 -6.1926 2.00000
88 -5.6841 2.07063
89 -5.6526 2.06511
90 -5.6315 2.04868
91 -5.5900 1.97240
92 -5.5537 1.84318
93 -1.0237 -0.00000
94 -0.5412 -0.00000
95 -0.4541 -0.00000
96 -0.3623 -0.00000
97 -0.3437 -0.00000
98 -0.2087 -0.00000
99 -0.1093 0.00000
100 0.1157 0.00000
101 0.1444 0.00000
102 0.1946 0.00000
103 0.2448 0.00000
104 0.2668 0.00000
105 0.3389 0.00000
106 0.3673 0.00000
107 0.3871 0.00000
108 0.4757 0.00000
109 0.4851 0.00000
110 0.5110 0.00000
111 0.5548 0.00000
112 0.5645 0.00000
113 0.6039 0.00000
114 0.6106 0.00000
115 0.6762 0.00000
116 0.6983 0.00000
117 0.7149 0.00000
118 0.7409 0.00000
119 0.7913 0.00000
120 0.8540 0.00000
121 0.8629 0.00000
122 0.8846 0.00000
123 0.9287 0.00000
124 0.9393 0.00000
125 0.9708 0.00000
126 0.9884 0.00000
127 0.9994 0.00000
128 1.0427 0.00000
129 1.0634 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
10.154 13.502 0.001 -0.003 -0.001 -0.002 0.010 0.005
13.502 17.953 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.294 -0.002 0.001 8.403 0.004 -0.002
-0.003 -0.004 -0.002 -4.289 -0.002 0.004 8.394 0.004
-0.001 -0.002 0.001 -0.002 -4.288 -0.002 0.004 8.391
-0.002 -0.003 8.403 0.004 -0.002 -18.576 -0.008 0.004
0.010 0.013 0.004 8.394 0.004 -0.008 -18.559 -0.007
0.005 0.006 -0.002 0.004 8.391 0.004 -0.007 -18.554
total augmentation occupancy for first ion, spin component: 1
7.278 -3.087 0.058 -0.172 -0.108 0.008 -0.027 -0.017
-3.087 1.335 -0.042 0.140 0.082 -0.004 0.015 0.009
0.058 -0.042 1.592 -0.004 0.002 0.139 0.005 -0.002
-0.172 0.140 -0.004 1.603 -0.012 0.005 0.130 0.003
-0.108 0.082 0.002 -0.012 1.602 -0.002 0.003 0.126
0.008 -0.004 0.139 0.005 -0.002 0.012 0.001 -0.000
-0.027 0.015 0.005 0.130 0.003 0.001 0.011 0.000
-0.017 0.009 -0.002 0.003 0.126 -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 4794.58050 5328.68282 5652.24548 1917.32402 945.52087 -2169.41586
Hartree 6551.78456 7404.03237 8168.45627 1646.85682 772.71093 -1988.85715
E(xc) -723.06460 -723.82000 -725.01708 0.68675 0.41418 -0.18816
Local -13280.10592-14710.28092-15857.07154 -3537.56143 -1690.53134 4162.87351
n-local -64.95641 -62.97210 -66.46316 0.84704 0.57798 0.45727
augment 8.15246 9.81939 13.56807 -1.42060 -1.11529 -0.13625
Kinetic 2689.70651 2730.43837 2789.90830 -26.32517 -27.36614 -4.63554
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1401558 -11.3373036 -11.6109268 0.4074444 0.2111908 0.0978337
in kB -1.9831672 -2.0182634 -2.0669737 0.0725331 0.0375961 0.0174163
external PRESSURE = -2.0228015 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
-----------------------------------------------------------------------------------------------
0.112E+03 -.292E+02 0.114E+03 -.111E+03 0.285E+02 -.110E+03 -.145E+01 0.661E+00 -.308E+01 0.906E-02 0.514E-02 -.117E+00
-.323E+01 0.156E+03 -.742E+02 0.207E+01 -.153E+03 0.733E+02 0.111E+01 -.305E+01 0.918E+00 -.814E-02 -.144E+00 0.230E-01
0.161E+02 0.130E+03 0.262E+02 -.177E+02 -.128E+03 -.257E+02 0.150E+01 -.261E+01 -.484E+00 0.636E-01 -.370E-01 -.360E-01
-.180E+03 -.208E+02 0.534E+02 0.177E+03 0.210E+02 -.512E+02 0.293E+01 -.177E+00 -.219E+01 0.116E-01 -.810E-02 -.384E-02
-.106E+03 0.479E+02 -.174E+03 0.106E+03 -.471E+02 0.171E+03 0.664E+00 -.875E+00 0.280E+01 0.187E-01 -.997E-02 -.691E-02
-.121E+03 -.956E+02 -.137E+03 0.120E+03 0.949E+02 0.134E+03 0.919E+00 0.679E+00 0.267E+01 0.103E-01 0.360E-03 -.197E-03
0.329E+02 0.288E+02 -.210E+00 -.288E+02 -.299E+02 0.703E-01 -.386E+01 0.114E+01 0.192E+00 -.887E-01 -.585E-01 -.447E-01
0.659E+02 0.176E+02 0.472E+02 -.664E+02 -.205E+02 -.484E+02 0.447E+00 0.282E+01 0.129E+01 0.704E-01 0.454E-02 -.457E-01
0.173E+03 -.139E+03 -.228E+02 -.174E+03 0.141E+03 0.235E+02 0.205E+01 -.210E+01 -.792E+00 -.976E-01 -.771E-01 0.178E-01
0.598E+02 0.711E+02 -.137E+03 -.592E+02 -.721E+02 0.139E+03 -.423E+00 0.965E+00 -.234E+01 -.446E-01 0.398E-02 -.373E-01
0.874E+02 0.178E+03 0.128E+01 -.872E+02 -.180E+03 -.234E+01 -.688E-01 0.218E+01 0.108E+01 -.508E-01 0.221E-01 0.298E-02
-.122E+03 -.116E+02 -.473E+02 0.123E+03 0.131E+02 0.501E+02 -.182E+01 -.139E+01 -.276E+01 0.205E-01 -.150E-01 -.946E-02
-.125E+03 -.761E+02 -.328E+02 0.127E+03 0.745E+02 0.351E+02 -.216E+01 0.158E+01 -.225E+01 0.117E-01 -.791E-03 -.342E-02
-.154E+02 0.358E+02 0.188E+03 0.142E+02 -.372E+02 -.192E+03 0.126E+01 0.137E+01 0.355E+01 0.215E-01 -.321E-01 0.179E-02
0.287E+02 0.138E+03 -.669E+02 -.304E+02 -.139E+03 0.688E+02 0.174E+01 0.108E+01 -.174E+01 0.195E-01 -.833E-02 -.299E-01
-.144E+03 0.155E+03 -.509E+02 0.146E+03 -.156E+03 0.518E+02 -.172E+01 0.101E+01 -.959E+00 -.340E-02 0.940E-02 -.148E-01
0.877E+02 -.199E+03 -.275E+03 -.114E+03 0.207E+03 0.302E+03 0.265E+02 -.747E+01 -.266E+02 -.424E-01 0.645E-01 0.898E-01
0.168E+03 -.655E+02 0.675E+02 -.168E+03 0.641E+02 -.821E+02 0.553E+00 0.145E+01 0.145E+02 -.265E+00 -.865E-01 -.573E-02
-.552E+01 -.162E+03 -.225E+03 -.239E+02 0.162E+03 0.245E+03 0.293E+02 -.945E+00 -.202E+02 0.129E+00 0.370E-01 -.976E-02
0.133E+03 -.215E+03 0.258E+03 -.164E+03 0.234E+03 -.274E+03 0.304E+02 -.184E+02 0.159E+02 0.640E-01 0.289E-01 -.642E-01
0.872E+02 -.763E+02 0.114E+02 -.116E+03 0.545E+02 -.103E+02 0.284E+02 0.218E+02 -.108E+01 0.421E-01 -.113E-01 -.157E-01
-.123E+03 0.546E+02 0.952E+02 0.127E+03 -.566E+02 -.938E+02 -.378E+01 0.205E+01 -.141E+01 0.284E-01 -.446E-01 -.171E-01
0.104E+03 -.241E+03 0.301E+02 -.118E+03 0.211E+03 -.321E+02 0.139E+02 0.299E+02 0.200E+01 0.235E-01 0.364E-02 -.521E-02
-.218E+03 -.208E+03 0.188E+03 0.212E+03 0.196E+03 -.224E+03 0.632E+01 0.114E+02 0.358E+02 0.134E-01 0.188E-02 -.492E-02
0.129E+03 0.526E+02 -.528E+02 -.128E+03 -.535E+02 0.532E+02 -.833E+00 0.905E+00 -.402E+00 -.998E-01 -.485E-01 0.438E-02
0.141E+03 0.104E+03 0.162E+03 -.142E+03 -.119E+03 -.160E+03 0.130E+01 0.150E+02 -.134E+01 -.456E-01 -.314E-01 0.288E-01
0.191E+03 -.200E+02 -.108E+03 -.187E+03 0.111E+02 0.119E+03 -.415E+01 0.896E+01 -.113E+02 0.885E-02 -.247E-01 -.125E-01
-.690E+02 0.130E+03 0.331E+02 0.694E+02 -.131E+03 -.337E+02 -.479E+00 0.802E+00 0.557E+00 0.158E-01 -.183E-01 -.110E-01
-.251E+03 0.585E+02 0.565E+02 0.254E+03 -.698E+02 -.513E+02 -.317E+01 0.113E+02 -.511E+01 -.102E-01 -.122E-01 0.261E-02
0.671E+02 0.180E+03 0.822E+02 -.724E+02 -.184E+03 -.693E+02 0.529E+01 0.416E+01 -.130E+02 0.164E-01 -.326E-02 0.663E-02
0.403E+02 0.367E+02 0.705E+02 -.417E+02 -.400E+02 -.742E+02 0.146E+01 0.338E+01 0.377E+01 -.745E-02 -.122E-01 -.266E-01
0.530E+02 -.708E+02 0.391E+02 -.553E+02 0.755E+02 -.404E+02 0.224E+01 -.462E+01 0.126E+01 -.946E-02 0.153E-01 -.231E-01
-.594E+02 -.629E+02 -.347E+02 0.667E+02 0.660E+02 0.337E+02 -.737E+01 -.313E+01 0.101E+01 0.460E-01 0.264E-01 0.308E-02
0.141E+02 0.760E+02 0.289E+02 -.153E+02 -.797E+02 -.324E+02 0.126E+01 0.379E+01 0.358E+01 -.109E-01 -.284E-01 -.886E-02
0.191E+02 0.456E+02 -.699E+02 -.214E+02 -.469E+02 0.745E+02 0.228E+01 0.137E+01 -.467E+01 -.154E-01 -.255E-01 0.177E-01
-.507E+02 0.378E+02 -.325E+02 0.560E+02 -.379E+02 0.333E+02 -.530E+01 0.151E+00 -.779E+00 0.185E-01 -.228E-01 0.522E-02
-.387E+02 0.212E+02 0.229E+00 0.440E+02 -.203E+02 -.454E+00 -.531E+01 -.920E+00 0.237E+00 0.137E-01 -.632E-02 -.647E-02
0.253E+02 0.504E+02 0.624E+02 -.267E+02 -.528E+02 -.669E+02 0.136E+01 0.240E+01 0.460E+01 0.111E-01 -.847E-02 -.908E-02
0.590E+01 0.670E+02 -.418E+02 -.682E+01 -.705E+02 0.458E+02 0.906E+00 0.350E+01 -.400E+01 0.153E-01 -.105E-01 -.708E-02
-.800E+02 -.490E+02 -.469E+02 0.878E+02 0.514E+02 0.478E+02 -.782E+01 -.244E+01 -.916E+00 0.132E-01 0.278E-02 -.142E-02
-.601E+02 -.301E+02 0.564E+02 0.680E+02 0.304E+02 -.580E+02 -.797E+01 -.265E+00 0.165E+01 0.878E-02 0.123E-02 -.690E-02
0.262E+02 -.494E+02 -.381E+02 -.262E+02 0.513E+02 0.405E+02 0.477E-01 -.186E+01 -.245E+01 -.216E-01 -.127E-01 0.393E-02
0.539E+02 -.400E+02 0.319E+02 -.557E+02 0.412E+02 -.341E+02 0.179E+01 -.118E+01 0.223E+01 -.136E-01 -.134E-01 0.315E-02
0.224E+02 0.527E+02 -.278E+02 -.228E+02 -.557E+02 0.282E+02 0.421E+00 0.304E+01 -.494E+00 -.483E-02 0.109E-01 -.811E-02
-.715E+01 -.628E+01 -.515E+02 0.916E+01 0.748E+01 0.535E+02 -.199E+01 -.120E+01 -.209E+01 -.177E-01 -.583E-02 -.760E-02
-.124E+02 0.555E+02 -.192E+01 0.150E+02 -.570E+02 0.211E+01 -.267E+01 0.153E+01 -.190E+00 -.221E-01 0.300E-02 -.981E-03
0.478E+02 0.503E+02 -.468E+01 -.501E+02 -.522E+02 0.548E+01 0.231E+01 0.188E+01 -.807E+00 0.232E-02 0.122E-01 -.626E-03
-.310E+02 -.297E+01 0.684E+02 0.367E+02 0.498E+01 -.723E+02 -.575E+01 -.200E+01 0.386E+01 -.249E-01 -.108E-01 0.117E-01
0.879E+02 -.226E+02 0.489E+02 -.939E+02 0.258E+02 -.514E+02 0.597E+01 -.325E+01 0.239E+01 0.895E-02 -.118E-01 0.114E-01
0.333E+02 -.793E+02 -.320E+02 -.335E+02 0.863E+02 0.337E+02 0.171E+00 -.700E+01 -.169E+01 -.423E-03 -.200E-01 -.553E-02
0.929E+02 0.175E+02 0.230E+02 -.989E+02 -.195E+02 -.265E+02 0.598E+01 0.201E+01 0.346E+01 0.156E-01 0.134E-02 0.462E-02
-.974E+02 0.148E+02 -.724E+01 0.102E+03 -.166E+02 0.852E+01 -.480E+01 0.177E+01 -.128E+01 0.126E-02 -.209E-02 -.101E-02
-.358E+02 -.919E+01 0.829E+02 0.357E+02 0.924E+01 -.882E+02 0.898E-01 -.414E-01 0.529E+01 0.251E-02 -.235E-02 -.489E-03
0.144E+02 -.925E+02 0.932E+01 -.138E+02 0.100E+03 -.984E+01 -.514E+00 -.776E+01 0.524E+00 0.656E-02 -.105E-02 -.216E-02
-.773E+02 0.369E+02 -.386E+02 0.819E+02 -.395E+02 0.389E+02 -.467E+01 0.264E+01 -.272E+00 0.293E-02 -.288E-02 -.213E-02
0.174E+02 0.488E+02 -.562E+02 -.212E+02 -.523E+02 0.577E+02 0.383E+01 0.349E+01 -.152E+01 0.713E-02 -.272E-02 -.237E-02
-.234E+02 -.310E+02 -.767E+02 0.235E+02 0.349E+02 0.803E+02 -.118E+00 -.390E+01 -.366E+01 0.497E-02 -.193E-02 -.829E-03
-.142E+02 -.763E+02 -.408E+02 0.134E+02 0.814E+02 0.422E+02 0.762E+00 -.511E+01 -.140E+01 0.241E-02 0.595E-03 0.238E-04
-.856E+02 -.585E+01 -.329E+02 0.908E+02 0.473E+01 0.336E+02 -.522E+01 0.112E+01 -.753E+00 0.198E-02 -.213E-03 0.295E-04
0.205E+01 0.631E+01 -.703E+02 -.484E+01 -.927E+01 0.738E+02 0.278E+01 0.296E+01 -.355E+01 0.347E-02 -.756E-04 0.935E-04
0.430E+02 -.122E+03 0.824E+01 -.460E+02 0.130E+03 -.869E+01 0.295E+01 -.778E+01 0.449E+00 0.404E-02 0.668E-03 -.931E-03
-.814E+02 -.958E+02 -.179E+02 0.861E+02 0.102E+03 0.209E+02 -.470E+01 -.620E+01 -.298E+01 0.160E-02 0.101E-03 -.101E-02
0.336E+02 0.777E+01 0.468E+02 -.366E+02 -.781E+01 -.477E+02 0.295E+01 0.448E-01 0.906E+00 0.779E-02 -.708E-02 -.478E-03
-.319E+02 -.573E+01 0.640E+02 0.337E+02 0.641E+01 -.664E+02 -.182E+01 -.665E+00 0.241E+01 0.238E-02 -.610E-02 0.300E-02
-.137E+02 0.543E+02 -.348E+02 0.148E+02 -.564E+02 0.367E+02 -.118E+01 0.210E+01 -.191E+01 0.181E-02 0.264E-02 -.745E-02
0.306E+02 0.202E+02 -.223E+02 -.330E+02 -.186E+02 0.237E+02 0.232E+01 -.158E+01 -.139E+01 0.983E-02 -.627E-02 -.793E-02
-.375E+02 0.237E+02 -.495E+02 0.381E+02 -.234E+02 0.525E+02 -.572E+00 -.224E+00 -.300E+01 -.949E-03 0.354E-03 -.729E-02
-.325E+02 0.596E+02 0.879E+01 0.328E+02 -.625E+02 -.964E+01 -.282E+00 0.293E+01 0.849E+00 -.242E-02 0.635E-02 -.464E-03
-.753E+02 -.487E+02 -.252E+02 0.783E+02 0.544E+02 0.285E+02 -.294E+01 -.574E+01 -.328E+01 -.578E-02 -.998E-02 -.437E-02
-.472E+02 0.561E+01 0.875E+02 0.479E+02 -.525E+01 -.946E+02 -.689E+00 -.356E+00 0.717E+01 -.330E-02 -.208E-02 0.104E-01
0.589E+02 -.399E+01 0.617E+02 -.638E+02 0.719E+01 -.659E+02 0.482E+01 -.321E+01 0.426E+01 0.120E-01 -.646E-02 0.713E-02
-.317E+02 0.784E+02 0.509E+02 0.353E+02 -.835E+02 -.544E+02 -.363E+01 0.509E+01 0.353E+01 -.370E-02 0.991E-02 0.719E-02
-----------------------------------------------------------------------------------------------
-.102E+03 -.582E+02 0.573E+01 0.568E-13 -.284E-13 0.995E-13 0.102E+03 0.589E+02 -.538E+01 -.963E-01 -.637E+00 -.380E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.85701 11.12423 6.19778 -0.054428 -0.031993 0.068042
10.72244 8.88957 8.37911 -0.054573 0.058655 -0.029293
13.63485 9.72575 5.91542 -0.025699 0.001282 0.013724
18.87256 12.72709 5.24531 0.005375 0.021501 0.007181
17.89982 10.84051 7.53116 0.000378 0.004557 0.012305
19.24138 14.83620 7.55197 0.005001 0.004992 0.007045
10.15789 10.59568 7.85839 0.130631 0.026086 0.008683
12.70428 11.33550 6.13577 0.023334 -0.032812 -0.021231
6.99808 10.65306 8.37196 0.038891 0.188838 -0.041815
5.73678 8.92445 10.49595 0.056351 -0.038191 0.061365
6.42415 7.73649 7.75710 0.036510 -0.054072 0.019882
17.57823 11.48041 5.80697 -0.000430 0.028252 0.014320
18.70037 14.49743 5.79344 -0.007794 -0.027902 -0.005178
17.40277 8.98024 3.70777 0.042167 -0.041619 0.058264
16.47226 6.29032 4.70305 0.114130 0.144011 0.132572
19.41734 6.91216 4.73155 0.114174 0.032647 -0.082561
10.55456 11.72947 8.99829 -0.001192 -0.013775 -0.024076
8.50672 10.56905 7.75059 -0.036273 -0.023047 -0.000884
13.09581 12.03241 7.62043 -0.000896 -0.011790 -0.010284
13.09665 12.36474 4.89062 0.010324 -0.008515 -0.014905
16.08295 12.22214 5.72536 0.002007 -0.025063 0.005220
17.58808 10.19189 4.80105 -0.019099 -0.027165 -0.038173
17.05382 14.79431 5.62313 0.011057 -0.000629 0.001089
19.53013 15.48487 4.74455 -0.002138 -0.002436 -0.012993
6.41148 9.09161 8.88391 -0.037520 -0.078768 0.008467
6.24163 8.15771 6.10023 0.018006 0.018946 -0.009196
4.22379 9.70452 10.80018 0.002820 0.022474 -0.016688
17.78048 7.41835 4.35427 -0.124718 -0.008961 -0.039808
20.64689 7.83756 3.96262 -0.038436 -0.031805 0.024952
15.75663 5.43000 3.39748 -0.019425 -0.042263 -0.115799
10.55841 10.40886 5.41328 0.007693 0.002968 -0.010441
10.39190 12.09192 5.94147 0.000994 0.005477 -0.009902
11.45215 12.09470 8.85587 -0.037858 -0.019708 0.000382
10.46341 8.11774 7.63886 0.004515 -0.019347 0.005313
10.25096 8.61221 9.33414 -0.002687 -0.013688 0.005431
11.81224 8.86521 8.53006 -0.005288 -0.003809 0.002194
14.71681 9.91636 5.87207 -0.006879 -0.022747 0.005849
13.34817 9.23856 4.97061 -0.003253 -0.005728 0.013442
13.44445 9.01842 6.73517 -0.005052 -0.015305 0.000556
14.02271 12.31163 7.70851 0.009169 -0.015103 0.003661
14.05602 12.37997 4.71111 0.011580 -0.014434 0.006900
6.94663 11.53812 9.57741 -0.011344 -0.021738 -0.016351
6.12784 11.21524 7.29786 -0.004034 -0.017060 0.025574
5.53575 7.46242 10.71067 0.000827 0.014364 -0.007783
6.68387 9.50743 11.48739 -0.001115 -0.001614 -0.022806
7.72194 7.00252 7.84535 -0.017712 0.016357 0.008081
5.29479 6.84639 8.15827 -0.003924 0.012828 -0.004351
7.05267 8.45341 5.56171 -0.003201 -0.006090 -0.000892
5.40317 8.62891 5.77017 -0.024833 0.016134 -0.014523
4.20000 10.69713 11.02358 0.002100 0.008196 0.003497
3.38266 9.42776 10.29905 -0.021758 -0.007028 -0.008290
19.87574 12.36173 5.52337 0.006354 0.001380 -0.003692
18.84388 12.74252 4.14084 0.005432 0.000910 -0.007209
16.17456 13.20285 5.66013 -0.002168 0.031633 -0.002411
18.86204 10.30701 7.57757 -0.011051 0.003960 0.002919
17.11386 10.13196 7.83416 -0.007883 0.007123 -0.004024
17.92543 11.65212 8.27428 -0.006027 0.000684 -0.002073
19.08354 15.89168 7.82505 0.002735 -0.001874 0.002438
20.30875 14.60718 7.69344 0.000386 -0.000107 0.005627
18.67048 14.22494 8.26726 0.000955 0.000169 -0.007730
16.73374 15.70861 5.57773 0.002032 0.008020 0.000490
20.06700 16.19871 5.11957 0.014952 0.023333 0.005555
15.97514 8.93772 3.27502 -0.023014 -0.000039 -0.006219
18.28042 9.30127 2.54679 -0.000058 0.010530 -0.004650
17.06964 5.27560 5.62091 -0.011117 -0.018970 -0.005793
15.36753 7.04785 5.35195 -0.022859 -0.018749 -0.007375
19.69609 7.03440 6.19338 0.003886 0.002489 0.021372
19.53363 5.48435 4.30905 -0.016116 -0.007301 0.007261
21.04981 8.65054 4.41757 -0.004287 0.016461 0.002511
20.73623 7.89529 2.95176 -0.000052 0.000601 0.019898
15.08587 5.89112 2.78627 0.002035 -0.011273 0.009889
16.27791 4.71862 2.88919 -0.010611 0.006659 0.007450
-----------------------------------------------------------------------------------
total drift: 0.039291 0.032569 -0.029204
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7097664568 eV
energy without entropy= -383.7756381477 energy(sigma->0) = -383.73172369
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.497 0.013 2.181
2 0.672 1.506 0.017 2.195
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.666 0.958 0.333 1.957
8 0.673 0.961 0.316 1.951
9 0.673 0.967 0.277 1.916
10 0.679 0.981 0.235 1.895
11 0.680 0.980 0.235 1.895
12 0.664 0.957 0.335 1.956
13 0.672 0.959 0.317 1.948
14 0.671 0.964 0.277 1.912
15 0.678 0.983 0.237 1.898
16 0.678 0.979 0.240 1.897
17 1.244 2.953 0.011 4.207
18 1.233 2.980 0.004 4.217
19 1.244 2.944 0.010 4.198
20 1.247 2.940 0.011 4.198
21 1.244 2.946 0.010 4.200
22 1.230 2.990 0.004 4.224
23 1.240 2.956 0.010 4.206
24 1.245 2.945 0.010 4.200
25 0.977 2.185 0.006 3.167
26 0.962 2.237 0.014 3.213
27 0.965 2.229 0.014 3.208
28 0.974 2.197 0.006 3.176
29 0.958 2.245 0.014 3.217
30 0.964 2.234 0.014 3.212
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
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 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 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 0.146 0.006 0.000 0.152
55 0.161 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 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 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 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 333.733
User time (sec): 327.367
System time (sec): 6.366
Elapsed time (sec): 333.857
Maximum memory used (kb): 2955808.
Average memory used (kb): N/A
Minor page faults: 299433
Major page faults: 0
Voluntary context switches: 4009