iterations/neb0_image04_iter6_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:28:47
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.640 0.599 0.597- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.638 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.209 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76
29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 72 1.01 71 1.01 15 1.73
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.499 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.419- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.331 0.465- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.01
72 0.709 0.658 0.607- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.354798730 0.545441300 0.422442160
0.367391720 0.436474830 0.568884320
0.459038470 0.530084740 0.411941710
0.587175090 0.337232100 0.309437230
0.523197310 0.379367720 0.463076040
0.510326730 0.237532590 0.267904590
0.335742690 0.512440690 0.533477640
0.410007280 0.587615870 0.418236870
0.230514630 0.496031060 0.556140070
0.174823800 0.413002600 0.679447480
0.226450590 0.347303820 0.523626810
0.582402780 0.370758770 0.426440140
0.571223510 0.248159630 0.291538690
0.648772560 0.490658780 0.460084120
0.639627780 0.599356310 0.597488160
0.609361160 0.625391840 0.407964340
0.339007540 0.572678280 0.608734450
0.282799000 0.490415100 0.525546460
0.411638420 0.631967250 0.513340840
0.410340420 0.638497390 0.330458820
0.611049160 0.321698570 0.494459700
0.605022810 0.445796280 0.431420020
0.586497980 0.209491610 0.385794040
0.600920630 0.211173890 0.211629510
0.210857160 0.417331610 0.587589060
0.227675750 0.359665700 0.410012890
0.127302620 0.461319640 0.672269660
0.633249110 0.571713000 0.487125810
0.620365640 0.606323760 0.298324880
0.692614300 0.619165870 0.633722630
0.354345300 0.505013710 0.372398770
0.329865520 0.582594230 0.400431370
0.362786320 0.604851620 0.595687280
0.364065620 0.395473200 0.520388710
0.354716730 0.418411330 0.633383490
0.403108750 0.447450370 0.577169200
0.490865710 0.557625170 0.411217450
0.457643960 0.499418390 0.351018930
0.460012000 0.495933140 0.469355120
0.436882900 0.661299130 0.523614760
0.438702480 0.647270110 0.301688400
0.224723200 0.541710780 0.634151590
0.204988180 0.522616520 0.478443800
0.161938610 0.341298710 0.687576240
0.197860590 0.437342430 0.761333830
0.272378480 0.325646260 0.548546340
0.193323760 0.293918610 0.543932810
0.254106320 0.383698280 0.382100110
0.199204820 0.370369660 0.376038590
0.127121200 0.508915980 0.696027720
0.104641950 0.455385970 0.622492360
0.567752400 0.368993330 0.263481820
0.622504560 0.342367470 0.289847210
0.609473190 0.274583360 0.476958260
0.504116180 0.412292720 0.418518550
0.521927280 0.400941640 0.530517190
0.506363230 0.330533850 0.465439590
0.500989280 0.184427190 0.263249360
0.501078370 0.261696680 0.204529830
0.489899160 0.260436580 0.320637100
0.589177150 0.161152830 0.383548790
0.587729380 0.207131720 0.152918180
0.670781130 0.461866690 0.540755010
0.680488660 0.490251520 0.383450900
0.612231720 0.661529650 0.604227510
0.623382680 0.546389780 0.659386510
0.559625750 0.624529450 0.415811910
0.626325310 0.694212620 0.426295360
0.604082870 0.567567960 0.268474600
0.652126570 0.609669140 0.274198650
0.713854580 0.582036630 0.651642120
0.709444780 0.658181310 0.606641870
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)
0.35479873 0.54544130 0.42244216
0.36739172 0.43647483 0.56888432
0.45903847 0.53008474 0.41194171
0.58717509 0.33723210 0.30943723
0.52319731 0.37936772 0.46307604
0.51032673 0.23753259 0.26790459
0.33574269 0.51244069 0.53347764
0.41000728 0.58761587 0.41823687
0.23051463 0.49603106 0.55614007
0.17482380 0.41300260 0.67944748
0.22645059 0.34730382 0.52362681
0.58240278 0.37075877 0.42644014
0.57122351 0.24815963 0.29153869
0.64877256 0.49065878 0.46008412
0.63962778 0.59935631 0.59748816
0.60936116 0.62539184 0.40796434
0.33900754 0.57267828 0.60873445
0.28279900 0.49041510 0.52554646
0.41163842 0.63196725 0.51334084
0.41034042 0.63849739 0.33045882
0.61104916 0.32169857 0.49445970
0.60502281 0.44579628 0.43142002
0.58649798 0.20949161 0.38579404
0.60092063 0.21117389 0.21162951
0.21085716 0.41733161 0.58758906
0.22767575 0.35966570 0.41001289
0.12730262 0.46131964 0.67226966
0.63324911 0.57171300 0.48712581
0.62036564 0.60632376 0.29832488
0.69261430 0.61916587 0.63372263
0.35434530 0.50501371 0.37239877
0.32986552 0.58259423 0.40043137
0.36278632 0.60485162 0.59568728
0.36406562 0.39547320 0.52038871
0.35471673 0.41841133 0.63338349
0.40310875 0.44745037 0.57716920
0.49086571 0.55762517 0.41121745
0.45764396 0.49941839 0.35101893
0.46001200 0.49593314 0.46935512
0.43688290 0.66129913 0.52361476
0.43870248 0.64727011 0.30168840
0.22472320 0.54171078 0.63415159
0.20498818 0.52261652 0.47844380
0.16193861 0.34129871 0.68757624
0.19786059 0.43734243 0.76133383
0.27237848 0.32564626 0.54854634
0.19332376 0.29391861 0.54393281
0.25410632 0.38369828 0.38210011
0.19920482 0.37036966 0.37603859
0.12712120 0.50891598 0.69602772
0.10464195 0.45538597 0.62249236
0.56775240 0.36899333 0.26348182
0.62250456 0.34236747 0.28984721
0.60947319 0.27458336 0.47695826
0.50411618 0.41229272 0.41851855
0.52192728 0.40094164 0.53051719
0.50636323 0.33053385 0.46543959
0.50098928 0.18442719 0.26324936
0.50107837 0.26169668 0.20452983
0.48989916 0.26043658 0.32063710
0.58917715 0.16115283 0.38354879
0.58772938 0.20713172 0.15291818
0.67078113 0.46186669 0.54075501
0.68048866 0.49025152 0.38345090
0.61223172 0.66152965 0.60422751
0.62338268 0.54638978 0.65938651
0.55962575 0.62452945 0.41581191
0.62632531 0.69421262 0.42629536
0.60408287 0.56756796 0.26847460
0.65212657 0.60966914 0.27419865
0.71385458 0.58203663 0.65164212
0.70944478 0.65818131 0.60664187
position of ions in cartesian coordinates (Angst):
10.64396190 10.90882600 6.33663240
11.02175160 8.72949660 8.53326480
13.77115410 10.60169480 6.17912565
17.61525270 6.74464200 4.64155845
15.69591930 7.58735440 6.94614060
15.30980190 4.75065180 4.01856885
10.07228070 10.24881380 8.00216460
12.30021840 11.75231740 6.27355305
6.91543890 9.92062120 8.34210105
5.24471400 8.26005200 10.19171220
6.79351770 6.94607640 7.85440215
17.47208340 7.41517540 6.39660210
17.13670530 4.96319260 4.37308035
19.46317680 9.81317560 6.90126180
19.18883340 11.98712620 8.96232240
18.28083480 12.50783680 6.11946510
10.17022620 11.45356560 9.13101675
8.48397000 9.80830200 7.88319690
12.34915260 12.63934500 7.70011260
12.31021260 12.76994780 4.95688230
18.33147480 6.43397140 7.41689550
18.15068430 8.91592560 6.47130030
17.59493940 4.18983220 5.78691060
18.02761890 4.22347780 3.17444265
6.32571480 8.34663220 8.81383590
6.83027250 7.19331400 6.15019335
3.81907860 9.22639280 10.08404490
18.99747330 11.43426000 7.30688715
18.61096920 12.12647520 4.47487320
20.77842900 12.38331740 9.50583945
10.63035900 10.10027420 5.58598155
9.89596560 11.65188460 6.00647055
10.88358960 12.09703240 8.93530920
10.92196860 7.90946400 7.80583065
10.64150190 8.36822660 9.50075235
12.09326250 8.94900740 8.65753800
14.72597130 11.15250340 6.16826175
13.72931880 9.98836780 5.26528395
13.80036000 9.91866280 7.04032680
13.10648700 13.22598260 7.85422140
13.16107440 12.94540220 4.52532600
6.74169600 10.83421560 9.51227385
6.14964540 10.45233040 7.17665700
4.85815830 6.82597420 10.31364360
5.93581770 8.74684860 11.42000745
8.17135440 6.51292520 8.22819510
5.79971280 5.87837220 8.15899215
7.62318960 7.67396560 5.73150165
5.97614460 7.40739320 5.64057885
3.81363600 10.17831960 10.44041580
3.13925850 9.10771940 9.33738540
17.03257200 7.37986660 3.95222730
18.67513680 6.84734940 4.34770815
18.28419570 5.49166720 7.15437390
15.12348540 8.24585440 6.27777825
15.65781840 8.01883280 7.95775785
15.19089690 6.61067700 6.98159385
15.02967840 3.68854380 3.94874040
15.03235110 5.23393360 3.06794745
14.69697480 5.20873160 4.80955650
17.67531450 3.22305660 5.75323185
17.63188140 4.14263440 2.29377270
20.12343390 9.23733380 8.11132515
20.41465980 9.80503040 5.75176350
18.36695160 13.23059300 9.06341265
18.70148040 10.92779560 9.89079765
16.78877250 12.49058900 6.23717865
18.78975930 13.88425240 6.39443040
18.12248610 11.35135920 4.02711900
19.56379710 12.19338280 4.11297975
21.41563740 11.64073260 9.77463180
21.28334340 13.16362620 9.09962805
--------------------------------------------------------------------------------------------------------
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 1508445. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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 2378
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1618915E+04 (-0.4228004E+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 = 14853.90993753
-Hartree energ DENC = -20372.00813413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75378790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01720549
eigenvalues EBANDS = -932.57368072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.91465727 eV
energy without entropy = 1618.93186277 energy(sigma->0) = 1618.92039244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320904E+04 (-0.1241880E+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 = 14853.90993753
-Hartree energ DENC = -20372.00813413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75378790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04830695
eigenvalues EBANDS = -2253.54299793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.01085250 eV
energy without entropy = 297.96254555 energy(sigma->0) = 297.99475018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521149E+03 (-0.6485555E+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 = 14853.90993753
-Hartree energ DENC = -20372.00813413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75378790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01929809
eigenvalues EBANDS = -2905.62889174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10405017 eV
energy without entropy = -354.12334825 energy(sigma->0) = -354.11048286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7914360E+02 (-0.7880314E+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 = 14853.90993753
-Hartree energ DENC = -20372.00813413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75378790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03029243
eigenvalues EBANDS = -2984.78348296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.24764704 eV
energy without entropy = -433.27793948 energy(sigma->0) = -433.25774452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1845585E+01 (-0.1843312E+01)
number of electron 184.0000010 magnetization
augmentation part 8.2942745 magnetization
Broyden mixing:
rms(total) = 0.42660E+01 rms(broyden)= 0.42634E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -20372.00813413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75378790
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03048710
eigenvalues EBANDS = -2986.62926222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09323163 eV
energy without entropy = -435.12371874 energy(sigma->0) = -435.10339400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4602569E+02 (-0.1504793E+02)
number of electron 184.0000007 magnetization
augmentation part 6.3957570 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01
rms(prec ) = 0.21211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -20798.70224788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10539596
PAW double counting = 10127.96255222 -9982.47763456
entropy T*S EENTRO = 0.04114995
eigenvalues EBANDS = -2534.14840453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06754573 eV
energy without entropy = -389.10869567 energy(sigma->0) = -389.08126238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502789E+01 (-0.1232963E+01)
number of electron 184.0000006 magnetization
augmentation part 6.1021085 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -20938.30213729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29579000
PAW double counting = 15031.33225231 -14886.56615738
entropy T*S EENTRO = 0.04075570
eigenvalues EBANDS = -2398.51690320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56475674 eV
energy without entropy = -385.60551244 energy(sigma->0) = -385.57834197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1441333E+01 (-0.2337992E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1985119 magnetization
Broyden mixing:
rms(total) = 0.42891E+00 rms(broyden)= 0.42884E+00
rms(prec ) = 0.44779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.2699 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21009.22711077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29837824
PAW double counting = 17266.97400148 -17122.41995157
entropy T*S EENTRO = 0.02701850
eigenvalues EBANDS = -2329.92740268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12342367 eV
energy without entropy = -384.15044217 energy(sigma->0) = -384.13242984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5511051E+00 (-0.9698443E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1692140 magnetization
Broyden mixing:
rms(total) = 0.10011E+00 rms(broyden)= 0.10001E+00
rms(prec ) = 0.11916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
2.2992 1.1370 0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21089.05486034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46962234
PAW double counting = 18933.50488247 -18789.25332212
entropy T*S EENTRO = 0.01402820
eigenvalues EBANDS = -2253.40431222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57231856 eV
energy without entropy = -383.58634676 energy(sigma->0) = -383.57699463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5592046E-01 (-0.1076685E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1561448 magnetization
Broyden mixing:
rms(total) = 0.75806E-01 rms(broyden)= 0.75770E-01
rms(prec ) = 0.91687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
2.2035 1.4977 1.1061 1.1061 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21108.19960468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02560027
PAW double counting = 19013.09465438 -18868.80672524
entropy T*S EENTRO = 0.02539786
eigenvalues EBANDS = -2234.80736381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51639810 eV
energy without entropy = -383.54179596 energy(sigma->0) = -383.52486405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.3686435E-01 (-0.7174137E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1590813 magnetization
Broyden mixing:
rms(total) = 0.50219E-01 rms(broyden)= 0.50157E-01
rms(prec ) = 0.64541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
2.2240 1.5046 1.1891 1.1891 0.8787 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21125.09082602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31194662
PAW double counting = 18988.97132012 -18844.59820724
entropy T*S EENTRO = 0.04113642
eigenvalues EBANDS = -2218.26654678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47953375 eV
energy without entropy = -383.52067017 energy(sigma->0) = -383.49324589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.9121902E-02 (-0.3147156E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1542607 magnetization
Broyden mixing:
rms(total) = 0.58538E-01 rms(broyden)= 0.58393E-01
rms(prec ) = 0.70380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
2.1054 2.1054 1.0578 1.0578 0.9401 0.9401 0.5059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21136.18877004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55695596
PAW double counting = 18999.97457677 -18855.58387063
entropy T*S EENTRO = 0.03778934
eigenvalues EBANDS = -2207.41873637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47041184 eV
energy without entropy = -383.50820119 energy(sigma->0) = -383.48300829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.4582970E-02 (-0.6318431E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1533760 magnetization
Broyden mixing:
rms(total) = 0.34241E-01 rms(broyden)= 0.33998E-01
rms(prec ) = 0.45922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
2.5341 2.5341 1.1328 1.1328 0.9290 0.8771 0.8771 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21143.63115198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68037780
PAW double counting = 18988.47033471 -18844.05796141
entropy T*S EENTRO = 0.04073043
eigenvalues EBANDS = -2200.11980155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46582887 eV
energy without entropy = -383.50655931 energy(sigma->0) = -383.47940568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.3680425E-02 (-0.2733951E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1518963 magnetization
Broyden mixing:
rms(total) = 0.32050E-01 rms(broyden)= 0.31948E-01
rms(prec ) = 0.39194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
2.6141 2.6141 1.1783 1.1783 0.9844 1.0140 1.0140 0.4595 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21158.88521459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92787027
PAW double counting = 18975.13404771 -18830.68361789
entropy T*S EENTRO = 0.03797402
eigenvalues EBANDS = -2185.14485110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46214845 eV
energy without entropy = -383.50012247 energy(sigma->0) = -383.47480646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4067305E-02 (-0.1888301E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1514144 magnetization
Broyden mixing:
rms(total) = 0.15716E-01 rms(broyden)= 0.15609E-01
rms(prec ) = 0.22697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
3.2151 2.5424 1.1213 1.1213 0.9727 0.9727 0.9810 0.9810 0.4143 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21164.83845741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99908673
PAW double counting = 18964.62379747 -18820.16679042
entropy T*S EENTRO = 0.03930414
eigenvalues EBANDS = -2179.27479938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46621575 eV
energy without entropy = -383.50551990 energy(sigma->0) = -383.47931713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5827428E-02 (-0.4218425E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1501964 magnetization
Broyden mixing:
rms(total) = 0.11062E-01 rms(broyden)= 0.11056E-01
rms(prec ) = 0.16432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
3.5220 2.4722 1.3046 1.3046 1.0099 1.0099 0.9880 1.0362 1.0362 0.4054
0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21172.21262794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09268000
PAW double counting = 18951.30951450 -18806.84393492
entropy T*S EENTRO = 0.03871820
eigenvalues EBANDS = -2172.00803615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47204318 eV
energy without entropy = -383.51076138 energy(sigma->0) = -383.48494925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1366971E-01 (-0.3933080E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1487615 magnetization
Broyden mixing:
rms(total) = 0.94480E-02 rms(broyden)= 0.94382E-02
rms(prec ) = 0.12620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
4.3051 2.5142 2.0693 1.0697 1.0697 1.1263 1.1263 1.0046 0.8718 0.8718
0.4065 0.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21179.40870665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15169421
PAW double counting = 18943.46760610 -18799.00190695
entropy T*S EENTRO = 0.03836631
eigenvalues EBANDS = -2164.88440903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48571289 eV
energy without entropy = -383.52407920 energy(sigma->0) = -383.49850166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1046120E-01 (-0.2422393E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1490976 magnetization
Broyden mixing:
rms(total) = 0.83381E-02 rms(broyden)= 0.83131E-02
rms(prec ) = 0.10167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
5.1461 2.5203 2.4207 1.2250 1.2250 1.0557 1.0557 0.9319 0.9319 0.9027
0.9027 0.4114 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21185.15867949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17472011
PAW double counting = 18931.25433336 -18786.78424366
entropy T*S EENTRO = 0.03841482
eigenvalues EBANDS = -2159.17236235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49617409 eV
energy without entropy = -383.53458891 energy(sigma->0) = -383.50897903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6963578E-02 (-0.1103676E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1492664 magnetization
Broyden mixing:
rms(total) = 0.38957E-02 rms(broyden)= 0.38571E-02
rms(prec ) = 0.50066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
5.8393 2.7010 2.4331 1.1839 1.1839 1.1031 1.0658 1.0658 0.9041 0.9041
0.8197 0.8197 0.4115 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21187.67145092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18419257
PAW double counting = 18931.38792425 -18786.91709970
entropy T*S EENTRO = 0.03895455
eigenvalues EBANDS = -2156.67730154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50313767 eV
energy without entropy = -383.54209221 energy(sigma->0) = -383.51612252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3877854E-02 (-0.2534863E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1492337 magnetization
Broyden mixing:
rms(total) = 0.40286E-02 rms(broyden)= 0.40243E-02
rms(prec ) = 0.48249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
6.0216 2.9324 2.4735 1.3922 1.3922 0.9539 0.9539 1.1493 1.0446 1.0446
0.9201 0.9201 0.8439 0.4117 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21188.60165489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18211540
PAW double counting = 18932.59292030 -18788.12172536
entropy T*S EENTRO = 0.03897634
eigenvalues EBANDS = -2155.74929043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50701552 eV
energy without entropy = -383.54599186 energy(sigma->0) = -383.52000764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6415712E-02 (-0.4826540E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1490708 magnetization
Broyden mixing:
rms(total) = 0.15311E-02 rms(broyden)= 0.15200E-02
rms(prec ) = 0.21237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6163
7.1018 3.4620 2.3623 2.2363 1.2027 1.2027 1.1041 1.1041 0.9211 0.9211
0.8715 0.8715 0.9248 0.8052 0.4117 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21189.35596584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17502622
PAW double counting = 18939.39427987 -18794.92324672
entropy T*S EENTRO = 0.03881296
eigenvalues EBANDS = -2154.99398084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51343123 eV
energy without entropy = -383.55224419 energy(sigma->0) = -383.52636889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3462858E-02 (-0.1979263E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1490190 magnetization
Broyden mixing:
rms(total) = 0.17938E-02 rms(broyden)= 0.17916E-02
rms(prec ) = 0.20586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6421
7.4181 3.6778 2.3906 2.3906 1.3396 1.3396 0.9582 0.9582 1.0916 1.0916
0.9506 0.9506 0.9443 0.8226 0.8226 0.4117 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21189.85476444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16849548
PAW double counting = 18941.38714708 -18796.91519809
entropy T*S EENTRO = 0.03879204
eigenvalues EBANDS = -2154.49300929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51689409 eV
energy without entropy = -383.55568613 energy(sigma->0) = -383.52982477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1372807E-02 (-0.6962813E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1489954 magnetization
Broyden mixing:
rms(total) = 0.10577E-02 rms(broyden)= 0.10499E-02
rms(prec ) = 0.12750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
7.9165 4.2800 2.4696 2.4696 1.4483 1.4483 0.9509 0.9509 1.1092 1.1092
0.9824 0.9824 1.0211 1.0211 0.8603 0.8603 0.4117 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21189.93002270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16554413
PAW double counting = 18940.28116627 -18795.80899271
entropy T*S EENTRO = 0.03892199
eigenvalues EBANDS = -2154.41652700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51826690 eV
energy without entropy = -383.55718889 energy(sigma->0) = -383.53124090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9234459E-03 (-0.4369556E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1489607 magnetization
Broyden mixing:
rms(total) = 0.66011E-03 rms(broyden)= 0.65669E-03
rms(prec ) = 0.75788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7243
8.2339 4.6025 2.5586 2.5586 1.5831 1.5831 0.9710 0.9710 1.1578 1.1578
1.1638 0.9524 0.9524 0.9040 0.9040 0.8694 0.8694 0.4117 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21189.99750908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16413414
PAW double counting = 18940.00668302 -18795.53469669
entropy T*S EENTRO = 0.03886115
eigenvalues EBANDS = -2154.34830602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51919035 eV
energy without entropy = -383.55805150 energy(sigma->0) = -383.53214406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3596905E-03 (-0.1156186E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1489571 magnetization
Broyden mixing:
rms(total) = 0.46830E-03 rms(broyden)= 0.46753E-03
rms(prec ) = 0.54516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
8.4722 5.1121 2.7593 2.5667 1.7562 1.6739 1.3848 0.9777 0.9777 1.1293
1.1293 1.0404 1.0404 0.8980 0.8980 0.9156 0.9156 0.7956 0.4117 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21190.00299335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16376895
PAW double counting = 18939.55951633 -18795.08751980
entropy T*S EENTRO = 0.03887770
eigenvalues EBANDS = -2154.34284299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51955004 eV
energy without entropy = -383.55842773 energy(sigma->0) = -383.53250927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2122033E-03 (-0.1253338E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1489878 magnetization
Broyden mixing:
rms(total) = 0.27073E-03 rms(broyden)= 0.26909E-03
rms(prec ) = 0.31475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7493
8.5798 5.2147 2.8338 2.5002 1.9404 1.9404 1.1860 1.1860 1.2421 0.9801
0.9801 0.9427 0.9427 1.0145 1.0145 0.8975 0.8975 0.8362 0.8362 0.4117
0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21190.00430353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16343684
PAW double counting = 18939.27872381 -18794.80669938
entropy T*S EENTRO = 0.03884440
eigenvalues EBANDS = -2154.34140751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51976224 eV
energy without entropy = -383.55860664 energy(sigma->0) = -383.53271037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5746486E-04 (-0.1749538E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1489771 magnetization
Broyden mixing:
rms(total) = 0.22388E-03 rms(broyden)= 0.22377E-03
rms(prec ) = 0.25938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7799
8.7222 5.5031 3.1371 2.5736 1.9693 1.9693 1.3357 1.3357 0.9709 0.9709
1.0633 1.0633 1.1979 1.1979 0.9402 0.9402 0.9519 0.8678 0.8678 0.8100
0.4117 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21190.00963738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16360185
PAW double counting = 18939.46270172 -18794.99072699
entropy T*S EENTRO = 0.03884605
eigenvalues EBANDS = -2154.33624807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51981970 eV
energy without entropy = -383.55866575 energy(sigma->0) = -383.53276839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6688629E-04 (-0.2479839E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1489597 magnetization
Broyden mixing:
rms(total) = 0.10551E-03 rms(broyden)= 0.10495E-03
rms(prec ) = 0.12765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7734
8.7652 5.7347 3.3273 2.4670 2.2350 1.6985 1.6985 1.2075 1.2075 0.9732
0.9732 1.0133 1.0133 1.0569 1.0569 1.0981 0.9071 0.9071 0.9096 0.9096
0.8595 0.4117 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21190.01256985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16364573
PAW double counting = 18939.29951084 -18794.82758738
entropy T*S EENTRO = 0.03885257
eigenvalues EBANDS = -2154.33338161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51988659 eV
energy without entropy = -383.55873916 energy(sigma->0) = -383.53283745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2211020E-04 (-0.9137066E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1489530 magnetization
Broyden mixing:
rms(total) = 0.12749E-03 rms(broyden)= 0.12710E-03
rms(prec ) = 0.14433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7965
8.8205 5.8922 3.5541 2.4755 2.4755 1.8031 1.8031 1.4216 1.4216 0.3580
0.4117 0.9730 0.9730 1.1410 1.1410 1.0313 1.0313 1.0596 0.9239 0.9239
0.9112 0.9112 0.8627 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21190.01346844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16371200
PAW double counting = 18939.30956839 -18794.83765986
entropy T*S EENTRO = 0.03885611
eigenvalues EBANDS = -2154.33256002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51990870 eV
energy without entropy = -383.55876481 energy(sigma->0) = -383.53286074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2092120E-04 (-0.7136253E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1489574 magnetization
Broyden mixing:
rms(total) = 0.49371E-04 rms(broyden)= 0.49029E-04
rms(prec ) = 0.61398E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
8.9257 6.2877 4.1805 2.6052 2.6052 1.6316 1.6316 1.4632 1.4632 1.3315
1.1690 1.1690 0.9745 0.9745 1.0237 1.0237 0.3580 0.4117 0.9134 0.9134
0.9864 0.9864 0.8679 0.8679 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21190.01194752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16365281
PAW double counting = 18939.32008195 -18794.84815185
entropy T*S EENTRO = 0.03884901
eigenvalues EBANDS = -2154.33405715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51992962 eV
energy without entropy = -383.55877863 energy(sigma->0) = -383.53287929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8957886E-05 (-0.3875509E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1489574 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.90993753
-Hartree energ DENC = -21190.01006891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16359181
PAW double counting = 18939.31289042 -18794.84094624
entropy T*S EENTRO = 0.03884785
eigenvalues EBANDS = -2154.33589662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51993858 eV
energy without entropy = -383.55878643 energy(sigma->0) = -383.53288786
--------------------------------------------------------------------------------------------------------
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 -57.6058 2 -57.5269 3 -57.9174 4 -57.7116 5 -57.6179
6 -58.0394 7 -93.1747 8 -93.4699 9 -93.2732 10 -92.9923
11 -92.9460 12 -93.2485 13 -93.6065 14 -93.3046 15 -93.0380
16 -93.1888 17 -79.4798 18 -79.9102 19 -80.4059 20 -80.1589
21 -79.5641 22 -79.9384 23 -80.5200 24 -80.2962 25 -72.1535
26 -72.3371 27 -72.4806 28 -72.1676 29 -72.6841 30 -72.3683
31 -41.7107 32 -41.6309 33 -43.5326 34 -41.3379 35 -41.2840
36 -41.3691 37 -41.7176 38 -41.7620 39 -41.6951 40 -44.7556
41 -44.5778 42 -40.0299 43 -39.9303 44 -39.9970 45 -39.9930
46 -39.9036 47 -39.9836 48 -43.0496 49 -43.0667 50 -43.1778
51 -43.1939 52 -41.8394 53 -41.7417 54 -43.6427 55 -41.4683
56 -41.4145 57 -41.4789 58 -41.8223 59 -41.8742 60 -41.8086
61 -44.8303 62 -44.7347 63 -40.0664 64 -40.0347 65 -40.1039
66 -40.0747 67 -40.1493 68 -40.1657 69 -43.3540 70 -43.3174
71 -43.1254 72 -43.1439
E-fermi : -5.3285 XC(G=0): -1.0395 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0801 2.00000
2 -24.9182 2.00000
3 -24.5160 2.00000
4 -24.4114 2.00000
5 -24.2714 2.00000
6 -24.2064 2.00000
7 -23.7429 2.00000
8 -23.6841 2.00000
9 -20.8492 2.00000
10 -20.6658 2.00000
11 -20.5476 2.00000
12 -20.4815 2.00000
13 -19.8133 2.00000
14 -19.7133 2.00000
15 -17.3387 2.00000
16 -17.2342 2.00000
17 -16.8537 2.00000
18 -16.7384 2.00000
19 -16.4448 2.00000
20 -16.3459 2.00000
21 -13.7583 2.00000
22 -13.7302 2.00000
23 -13.4749 2.00000
24 -13.3311 2.00000
25 -13.0303 2.00000
26 -12.9565 2.00000
27 -12.5514 2.00000
28 -12.4196 2.00000
29 -12.4133 2.00000
30 -12.3264 2.00000
31 -11.8364 2.00000
32 -11.7521 2.00000
33 -11.7312 2.00000
34 -11.5947 2.00000
35 -11.5375 2.00000
36 -11.4588 2.00000
37 -10.7365 2.00000
38 -10.6250 2.00000
39 -10.3290 2.00000
40 -10.2480 2.00000
41 -10.0578 2.00000
42 -9.9927 2.00000
43 -9.8917 2.00000
44 -9.8133 2.00000
45 -9.8095 2.00000
46 -9.7824 2.00000
47 -9.7179 2.00000
48 -9.6496 2.00000
49 -9.5539 2.00000
50 -9.5057 2.00000
51 -9.3799 2.00000
52 -9.3405 2.00000
53 -9.2696 2.00000
54 -9.1791 2.00000
55 -9.1663 2.00000
56 -9.1063 2.00000
57 -8.8514 2.00000
58 -8.8037 2.00000
59 -8.7642 2.00000
60 -8.7049 2.00000
61 -8.6438 2.00000
62 -8.4789 2.00000
63 -8.3300 2.00000
64 -8.2507 2.00000
65 -8.2343 2.00000
66 -8.1421 2.00000
67 -8.0375 2.00000
68 -8.0181 2.00000
69 -7.8633 2.00000
70 -7.7949 2.00000
71 -7.7485 2.00000
72 -7.5535 2.00000
73 -7.4919 2.00000
74 -7.4093 2.00000
75 -7.3279 2.00000
76 -7.2440 2.00000
77 -7.2098 2.00000
78 -7.1387 2.00000
79 -7.0775 2.00000
80 -7.0109 2.00000
81 -6.8859 2.00000
82 -6.8504 2.00000
83 -6.7285 2.00000
84 -6.6644 2.00000
85 -6.2793 2.00000
86 -6.2443 2.00000
87 -6.0511 2.00000
88 -6.0295 2.00001
89 -5.8539 2.00129
90 -5.5559 2.06827
91 -5.5131 2.03044
92 -5.4630 1.89999
93 -0.9474 -0.00000
94 -0.7271 -0.00000
95 -0.5641 -0.00000
96 -0.4613 -0.00000
97 -0.2868 -0.00000
98 -0.2765 -0.00000
99 -0.1170 -0.00000
100 -0.0437 -0.00000
101 0.0301 0.00000
102 0.1867 0.00000
103 0.2116 0.00000
104 0.2388 0.00000
105 0.2902 0.00000
106 0.3466 0.00000
107 0.4074 0.00000
108 0.4277 0.00000
109 0.4719 0.00000
110 0.4843 0.00000
111 0.5309 0.00000
112 0.5773 0.00000
113 0.6111 0.00000
114 0.6593 0.00000
115 0.7108 0.00000
116 0.7136 0.00000
117 0.7445 0.00000
118 0.7716 0.00000
119 0.8186 0.00000
120 0.8349 0.00000
121 0.8501 0.00000
122 0.8824 0.00000
123 0.9143 0.00000
124 0.9247 0.00000
125 0.9940 0.00000
126 1.0121 0.00000
127 1.0579 0.00000
128 1.0699 0.00000
129 1.0948 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
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.016 -0.193 -0.117 0.002 -0.030 -0.018
-3.078 1.331 -0.011 0.155 0.086 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.117 0.086 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3061.95545 5548.02703 6243.91518 1026.68351 1063.62366 -904.09420
Hartree 5139.25584 7571.76364 8478.98316 800.18299 900.22935 -861.33141
E(xc) -724.07242 -723.59059 -724.10857 0.69481 0.40145 0.01269
Local -10182.30313-15081.80987-16727.47866 -1784.48592 -1950.91529 1777.94881
n-local -63.52492 -63.65433 -66.37203 0.27601 0.56231 1.04245
augment 10.07552 9.30074 11.92494 -2.13627 -0.59296 -0.49666
Kinetic 2734.45943 2716.47607 2758.98330 -41.44342 -13.21194 -13.00102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3914828 -10.7245737 -11.3899307 -0.2282719 0.0965814 0.0806578
in kB -2.0279084 -1.9091854 -2.0276321 -0.0406369 0.0171934 0.0143587
external PRESSURE = -1.9882420 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.216E+02 0.126E+03 -.137E+02 0.224E+02 -.135E+03 0.136E+02 -.776E+00 0.826E+01 0.897E-01 -.205E-05 0.310E-04 0.329E-04
0.161E+02 0.301E+02 0.111E+03 -.193E+02 -.309E+02 -.119E+03 0.318E+01 0.816E+00 0.764E+01 -.294E-04 0.101E-04 -.398E-04
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.113E-04 0.600E-04 0.459E-05
-.693E+02 0.207E+01 0.334E+02 0.713E+02 -.209E+01 -.358E+02 -.197E+01 0.219E-01 0.237E+01 -.237E-04 0.399E-04 0.449E-04
0.113E+02 -.512E+02 -.264E+02 -.130E+02 0.538E+02 0.267E+02 0.168E+01 -.255E+01 -.275E+00 0.646E-04 -.593E-04 -.160E-04
0.147E+01 0.142E+02 -.520E+02 -.250E+01 -.164E+02 0.539E+02 0.102E+01 0.218E+01 -.195E+01 0.489E-04 0.569E-04 -.496E-04
0.252E+02 -.338E+02 0.128E+01 -.282E+02 0.338E+02 -.104E+01 0.299E+01 0.167E-01 -.249E+00 0.435E-04 -.584E-05 0.144E-04
-.229E+02 -.643E+02 0.607E+00 0.239E+02 0.672E+02 -.727E-01 -.102E+01 -.285E+01 -.554E+00 -.283E-05 -.624E-04 0.274E-04
0.190E+02 0.333E+02 0.656E+02 -.225E+02 -.386E+02 -.688E+02 0.347E+01 0.536E+01 0.319E+01 0.110E-04 0.441E-04 0.427E-04
-.890E+02 -.244E+02 0.530E+02 0.955E+02 0.249E+02 -.555E+02 -.660E+01 -.550E+00 0.258E+01 -.620E-04 -.531E-05 0.559E-04
-.783E+02 0.420E+02 -.381E+02 0.829E+02 -.473E+02 0.402E+02 -.452E+01 0.528E+01 -.203E+01 -.205E-03 0.181E-03 -.100E-03
-.672E+02 -.730E+02 0.138E+02 0.709E+02 0.787E+02 -.166E+02 -.359E+01 -.563E+01 0.281E+01 -.174E-03 -.224E-03 0.805E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.223E+02 0.922E+02 -.540E-12 0.142E-13 -.533E-12 0.428E+02 -.224E+02 -.922E+02 0.387E-02 0.170E-02 0.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64396 10.90883 6.33663 0.005576 0.001489 -0.001211
11.02175 8.72950 8.53326 0.004664 0.000096 -0.000415
13.77115 10.60169 6.17913 0.000460 0.015994 -0.002491
17.61525 6.74464 4.64156 0.007374 0.011796 -0.001091
15.69592 7.58735 6.94614 0.014295 -0.016281 -0.011054
15.30980 4.75065 4.01857 0.002820 0.006423 0.002775
10.07228 10.24881 8.00216 -0.046490 -0.029871 -0.006765
12.30022 11.75232 6.27355 -0.024673 0.011247 0.001073
6.91544 9.92062 8.34210 -0.056759 -0.009358 0.016801
5.24471 8.26005 10.19171 -0.001248 0.007659 -0.011594
6.79352 6.94608 7.85440 -0.007101 0.012252 -0.004344
17.47208 7.41518 6.39660 0.004181 -0.053226 0.009200
17.13671 4.96319 4.37308 -0.004347 -0.007876 0.001978
19.46318 9.81318 6.90126 -0.007922 -0.038992 0.025823
19.18883 11.98713 8.96232 0.150997 0.052533 0.092942
18.28083 12.50784 6.11947 -0.036540 0.018723 0.153236
10.17023 11.45357 9.13102 0.015447 0.013186 0.003703
8.48397 9.80830 7.88320 0.092949 0.004093 -0.013429
12.34915 12.63935 7.70011 0.002983 0.004886 0.006741
12.31021 12.76995 4.95688 0.009750 0.024155 -0.013550
18.33147 6.43397 7.41690 0.010386 0.017817 -0.003201
18.15068 8.91593 6.47130 0.028682 0.044785 0.000327
17.59494 4.18983 5.78691 -0.000246 0.007296 -0.003050
18.02762 4.22348 3.17444 0.004465 0.012019 0.013578
6.32571 8.34663 8.81384 0.000582 -0.002898 -0.000393
6.83027 7.19331 6.15019 0.007624 -0.012654 0.003018
3.81908 9.22639 10.08404 0.006972 -0.002474 0.013011
18.99747 11.43426 7.30689 -0.036472 0.001447 -0.088727
18.61097 12.12648 4.47487 0.135186 -0.118846 -0.173364
20.77843 12.38332 9.50584 -0.261524 -0.033412 0.013411
10.63036 10.10027 5.58598 0.001329 0.000378 0.001373
9.89597 11.65188 6.00647 -0.004138 -0.001045 -0.000463
10.88359 12.09703 8.93531 -0.009833 -0.008380 0.001834
10.92197 7.90946 7.80583 -0.001474 -0.000415 0.001789
10.64150 8.36823 9.50075 0.000187 -0.000477 0.000898
12.09326 8.94901 8.65754 -0.003455 -0.000844 -0.000616
14.72597 11.15250 6.16826 -0.011194 0.009199 0.002308
13.72932 9.98837 5.26528 -0.015348 0.013463 0.000395
13.80036 9.91866 7.04033 -0.024927 0.029985 -0.001826
13.10649 13.22598 7.85422 -0.004327 0.003190 -0.001176
13.16107 12.94540 4.52533 -0.015750 0.000408 0.009139
6.74170 10.83422 9.51227 0.003010 -0.001224 -0.005822
6.14965 10.45233 7.17666 0.002888 0.001693 -0.001583
4.85816 6.82597 10.31364 0.003690 -0.000740 0.004047
5.93582 8.74685 11.42001 0.003150 0.005136 0.004133
8.17135 6.51293 8.22820 0.002137 -0.002878 -0.002656
5.79971 5.87837 8.15899 -0.004701 -0.005593 0.002237
7.62319 7.67397 5.73150 -0.003210 -0.000480 0.001376
5.97614 7.40739 5.64058 -0.006753 0.003507 -0.002640
3.81364 10.17832 10.44042 0.001772 0.000001 -0.002792
3.13926 9.10772 9.33739 -0.002890 -0.000820 -0.003977
17.03257 7.37987 3.95223 0.001886 -0.000333 -0.000141
18.67514 6.84735 4.34771 -0.000309 0.000478 -0.000485
18.28420 5.49167 7.15437 0.002916 -0.013552 -0.003765
15.12349 8.24585 6.27778 0.026946 -0.031789 -0.006465
15.65782 8.01883 7.95776 0.003878 -0.003249 0.010777
15.19090 6.61068 6.98159 0.004080 -0.028282 0.004905
15.02968 3.68854 3.94874 0.005298 -0.002616 0.003172
15.03235 5.23393 3.06795 -0.002257 -0.002532 0.003394
14.69697 5.20873 4.80956 0.001409 -0.003968 0.004014
17.67531 3.22306 5.75323 0.007990 -0.003839 -0.003053
17.63188 4.14263 2.29377 -0.006777 0.001215 -0.015219
20.12343 9.23733 8.11133 -0.004501 0.005751 -0.012482
20.41466 9.80503 5.75176 -0.002656 0.003922 -0.009957
18.36695 13.23059 9.06341 -0.008399 -0.005553 -0.015509
18.70148 10.92780 9.89080 -0.005762 -0.001139 -0.023750
16.78877 12.49059 6.23718 -0.000868 0.007554 -0.008324
18.78976 13.88425 6.39443 -0.000271 -0.005450 -0.020162
18.12249 11.35136 4.02712 0.023570 0.075823 0.034033
19.56380 12.19338 4.11298 -0.131648 -0.001893 0.053035
21.41564 11.64073 9.77463 0.076353 -0.074243 0.024356
21.28334 13.16363 9.09963 0.076894 0.097625 -0.047287
-----------------------------------------------------------------------------------
total drift: -0.009842 -0.041081 0.024595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5199385795 eV
energy without entropy= -383.5587864250 energy(sigma->0) = -383.53288786
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.195
4 0.672 1.491 0.013 2.176
5 0.673 1.507 0.017 2.196
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.672 0.960 0.317 1.950
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.232 0.014 3.210
30 0.963 2.239 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508445. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 306.782
User time (sec): 302.603
System time (sec): 4.179
Elapsed time (sec): 306.843
Maximum memory used (kb): 2831400.
Average memory used (kb): N/A
Minor page faults: 251134
Major page faults: 0
Voluntary context switches: 3550