iterations/neb0_image06_iter3_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 00:12:36
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 0.358 0.536 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.371 0.427 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.463 0.521 0.413- 39 1.10 37 1.10 38 1.11 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.389 0.462- 55 1.09 57 1.10 56 1.11 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.414 0.578 0.419- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.568 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.607 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.74 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.630 0.581 0.486- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.297- 69 1.02 70 1.02 16 1.73
30 0.689 0.629 0.633- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.11
33 0.366 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.495 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.11
39 0.464 0.487 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.422 0.418- 5 1.09
56 0.518 0.411 0.530- 5 1.11
57 0.503 0.340 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.609 0.671 0.604- 15 1.50
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358494750 0.535792700 0.422975280
0.371086130 0.426820170 0.569416350
0.462569480 0.520757530 0.412563490
0.583482360 0.346889220 0.308904440
0.519583570 0.388855390 0.462332510
0.506630720 0.247187030 0.267345420
0.339395050 0.502784160 0.534027780
0.413691630 0.578020550 0.418733650
0.234176460 0.486364470 0.556704680
0.178512730 0.403362830 0.679955680
0.230137770 0.337704620 0.524174910
0.578658090 0.380294890 0.425992940
0.567529660 0.257771470 0.290970370
0.645105030 0.500262690 0.459660190
0.636083710 0.609081660 0.597185950
0.605672390 0.635088560 0.407737290
0.342695840 0.563043110 0.609271160
0.286556350 0.480790560 0.526076900
0.415326960 0.622301640 0.513870180
0.414023030 0.628831140 0.330968670
0.607358320 0.331366480 0.493897140
0.601363280 0.455546790 0.430878650
0.582793790 0.219149650 0.385254440
0.597244300 0.220810520 0.211116340
0.214550890 0.407699660 0.588124000
0.231368390 0.350023120 0.410569700
0.131001830 0.451663580 0.672802890
0.629501220 0.581397170 0.486248570
0.616729460 0.615925240 0.297454920
0.688757880 0.628740120 0.633095120
0.358030940 0.495356320 0.372928980
0.333552210 0.572953680 0.400966180
0.366473630 0.595199730 0.596227830
0.367755900 0.385822050 0.520917390
0.358405160 0.408763220 0.633916160
0.406792610 0.437796470 0.577707560
0.494565490 0.547953070 0.411762390
0.461309760 0.489795380 0.351517590
0.463615810 0.486509290 0.469808700
0.440577440 0.651642780 0.524152810
0.442389340 0.637620110 0.302233140
0.228410150 0.532063030 0.634699660
0.208673530 0.512964470 0.478983450
0.165620850 0.331637150 0.688108990
0.201546810 0.427682270 0.761875790
0.276076670 0.315989780 0.549091650
0.197015610 0.284263680 0.544466990
0.257798010 0.374050960 0.382633710
0.202893890 0.360716170 0.376571600
0.130806840 0.499260020 0.696566800
0.108329840 0.445736020 0.623024360
0.564062870 0.378637180 0.262944550
0.618809250 0.352013250 0.289309600
0.605780060 0.284233090 0.476425250
0.500627740 0.421561800 0.418150100
0.518241590 0.410606890 0.530035350
0.502689500 0.340168540 0.464925420
0.497293150 0.194070090 0.262703200
0.497393160 0.271349490 0.203984450
0.486208390 0.270094120 0.320090410
0.585476150 0.170801830 0.383016110
0.584036470 0.216774230 0.152375790
0.667083460 0.471515410 0.540183600
0.676804680 0.499905770 0.382903730
0.608536470 0.671200220 0.603705890
0.619686550 0.556018930 0.658915470
0.555960000 0.634147650 0.415283830
0.622627220 0.703827200 0.425780730
0.600411950 0.577244900 0.267987790
0.648395640 0.619329990 0.273718300
0.710199660 0.591647370 0.651118240
0.705786430 0.667876020 0.606057160
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)
0.35849475 0.53579270 0.42297528
0.37108613 0.42682017 0.56941635
0.46256948 0.52075753 0.41256349
0.58348236 0.34688922 0.30890444
0.51958357 0.38885539 0.46233251
0.50663072 0.24718703 0.26734542
0.33939505 0.50278416 0.53402778
0.41369163 0.57802055 0.41873365
0.23417646 0.48636447 0.55670468
0.17851273 0.40336283 0.67995568
0.23013777 0.33770462 0.52417491
0.57865809 0.38029489 0.42599294
0.56752966 0.25777147 0.29097037
0.64510503 0.50026269 0.45966019
0.63608371 0.60908166 0.59718595
0.60567239 0.63508856 0.40773729
0.34269584 0.56304311 0.60927116
0.28655635 0.48079056 0.52607690
0.41532696 0.62230164 0.51387018
0.41402303 0.62883114 0.33096867
0.60735832 0.33136648 0.49389714
0.60136328 0.45554679 0.43087865
0.58279379 0.21914965 0.38525444
0.59724430 0.22081052 0.21111634
0.21455089 0.40769966 0.58812400
0.23136839 0.35002312 0.41056970
0.13100183 0.45166358 0.67280289
0.62950122 0.58139717 0.48624857
0.61672946 0.61592524 0.29745492
0.68875788 0.62874012 0.63309512
0.35803094 0.49535632 0.37292898
0.33355221 0.57295368 0.40096618
0.36647363 0.59519973 0.59622783
0.36775590 0.38582205 0.52091739
0.35840516 0.40876322 0.63391616
0.40679261 0.43779647 0.57770756
0.49456549 0.54795307 0.41176239
0.46130976 0.48979538 0.35151759
0.46361581 0.48650929 0.46980870
0.44057744 0.65164278 0.52415281
0.44238934 0.63762011 0.30223314
0.22841015 0.53206303 0.63469966
0.20867353 0.51296447 0.47898345
0.16562085 0.33163715 0.68810899
0.20154681 0.42768227 0.76187579
0.27607667 0.31598978 0.54909165
0.19701561 0.28426368 0.54446699
0.25779801 0.37405096 0.38263371
0.20289389 0.36071617 0.37657160
0.13080684 0.49926002 0.69656680
0.10832984 0.44573602 0.62302436
0.56406287 0.37863718 0.26294455
0.61880925 0.35201325 0.28930960
0.60578006 0.28423309 0.47642525
0.50062774 0.42156180 0.41815010
0.51824159 0.41060689 0.53003535
0.50268950 0.34016854 0.46492542
0.49729315 0.19407009 0.26270320
0.49739316 0.27134949 0.20398445
0.48620839 0.27009412 0.32009041
0.58547615 0.17080183 0.38301611
0.58403647 0.21677423 0.15237579
0.66708346 0.47151541 0.54018360
0.67680468 0.49990577 0.38290373
0.60853647 0.67120022 0.60370589
0.61968655 0.55601893 0.65891547
0.55596000 0.63414765 0.41528383
0.62262722 0.70382720 0.42578073
0.60041195 0.57724490 0.26798779
0.64839564 0.61932999 0.27371830
0.71019966 0.59164737 0.65111824
0.70578643 0.66787602 0.60605716
position of ions in cartesian coordinates (Angst):
10.75484250 10.71585400 6.34462920
11.13258390 8.53640340 8.54124525
13.87708440 10.41515060 6.18845235
17.50447080 6.93778440 4.63356660
15.58750710 7.77710780 6.93498765
15.19892160 4.94374060 4.01018130
10.18185150 10.05568320 8.01041670
12.41074890 11.56041100 6.28100475
7.02529380 9.72728940 8.35057020
5.35538190 8.06725660 10.19933520
6.90413310 6.75409240 7.86262365
17.35974270 7.60589780 6.38989410
17.02588980 5.15542940 4.36455555
19.35315090 10.00525380 6.89490285
19.08251130 12.18163320 8.95778925
18.17017170 12.70177120 6.11605935
10.28087520 11.26086220 9.13906740
8.59669050 9.61581120 7.89115350
12.45980880 12.44603280 7.70805270
12.42069090 12.57662280 4.96453005
18.22074960 6.62732960 7.40845710
18.04089840 9.11093580 6.46317975
17.48381370 4.38299300 5.77881660
17.91732900 4.41621040 3.16674510
6.43652670 8.15399320 8.82186000
6.94105170 7.00046240 6.15854550
3.93005490 9.03327160 10.09204335
18.88503660 11.62794340 7.29372855
18.50188380 12.31850480 4.46182380
20.66273640 12.57480240 9.49642680
10.74092820 9.90712640 5.59393470
10.00656630 11.45907360 6.01449270
10.99420890 11.90399460 8.94341745
11.03267700 7.71644100 7.81376085
10.75215480 8.17526440 9.50874240
12.20377830 8.75592940 8.66561340
14.83696470 10.95906140 6.17643585
13.83929280 9.79590760 5.27276385
13.90847430 9.73018580 7.04713050
13.21732320 13.03285560 7.86229215
13.27168020 12.75240220 4.53349710
6.85230450 10.64126060 9.52049490
6.26020590 10.25928940 7.18475175
4.96862550 6.63274300 10.32163485
6.04640430 8.55364540 11.42813685
8.28230010 6.31979560 8.23637475
5.91046830 5.68527360 8.16700485
7.73394030 7.48101920 5.73950565
6.08681670 7.21432340 5.64857400
3.92420520 9.98520040 10.44850200
3.24989520 8.91472040 9.34536540
16.92188610 7.57274360 3.94416825
18.56427750 7.04026500 4.33964400
18.17340180 5.68466180 7.14637875
15.01883220 8.43123600 6.27225150
15.54724770 8.21213780 7.95053025
15.08068500 6.80337080 6.97388130
14.91879450 3.88140180 3.94054800
14.92179480 5.42698980 3.05976675
14.58625170 5.40188240 4.80135615
17.56428450 3.41603660 5.74524165
17.52109410 4.33548460 2.28563685
20.01250380 9.43030820 8.10275400
20.30414040 9.99811540 5.74355595
18.25609410 13.42400440 9.05558835
18.59059650 11.12037860 9.88373205
16.67880000 12.68295300 6.22925745
18.67881660 14.07654400 6.38671095
18.01235850 11.54489800 4.01981685
19.45186920 12.38659980 4.10577450
21.30598980 11.83294740 9.76677360
21.17359290 13.35752040 9.09085740
--------------------------------------------------------------------------------------------------------
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 1508468. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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 2397
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 : 306
total energy-change (2. order) : 0.1620711E+04 (-0.4228154E+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 = 15288.13300428
-Hartree energ DENC = -20805.28273391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97674972
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02375553
eigenvalues EBANDS = -931.98923630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.71149151 eV
energy without entropy = 1620.68773599 energy(sigma->0) = 1620.70357300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319275E+04 (-0.1241006E+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 = 15288.13300428
-Hartree energ DENC = -20805.28273391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97674972
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01179544
eigenvalues EBANDS = -2251.22829656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.43688028 eV
energy without entropy = 301.44867573 energy(sigma->0) = 301.44081210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6537344E+03 (-0.6486538E+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 = 15288.13300428
-Hartree energ DENC = -20805.28273391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97674972
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01279216
eigenvalues EBANDS = -2904.98733170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.29756726 eV
energy without entropy = -352.31035942 energy(sigma->0) = -352.30183131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8063977E+02 (-0.8030204E+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 = 15288.13300428
-Hartree energ DENC = -20805.28273391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97674972
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03040913
eigenvalues EBANDS = -2985.64471529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.93733388 eV
energy without entropy = -432.96774300 energy(sigma->0) = -432.94747025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1912619E+01 (-0.1909842E+01)
number of electron 184.0000021 magnetization
augmentation part 8.2928353 magnetization
Broyden mixing:
rms(total) = 0.42661E+01 rms(broyden)= 0.42635E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -20805.28273391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97674972
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03062638
eigenvalues EBANDS = -2987.55755108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84995241 eV
energy without entropy = -434.88057879 energy(sigma->0) = -434.86016120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4596700E+02 (-0.1502440E+02)
number of electron 184.0000018 magnetization
augmentation part 6.3958871 magnetization
Broyden mixing:
rms(total) = 0.20852E+01 rms(broyden)= 0.20844E+01
rms(prec ) = 0.21230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21231.68188769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.29150302
PAW double counting = 10130.75645708 -9985.27175780
entropy T*S EENTRO = 0.04554306
eigenvalues EBANDS = -2535.39752314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88295559 eV
energy without entropy = -388.92849865 energy(sigma->0) = -388.89813661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3479588E+01 (-0.1265590E+01)
number of electron 184.0000018 magnetization
augmentation part 6.1018323 magnetization
Broyden mixing:
rms(total) = 0.10427E+01 rms(broyden)= 0.10424E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21371.74723527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47599318
PAW double counting = 15042.70634345 -14897.94076123
entropy T*S EENTRO = 0.04757493
eigenvalues EBANDS = -2399.31999246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.40336753 eV
energy without entropy = -385.45094246 energy(sigma->0) = -385.41922584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1422976E+01 (-0.2807024E+00)
number of electron 184.0000018 magnetization
augmentation part 6.1975666 magnetization
Broyden mixing:
rms(total) = 0.43163E+00 rms(broyden)= 0.43156E+00
rms(prec ) = 0.45004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.2490 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21442.15243755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44312001
PAW double counting = 17278.78301782 -17134.23043652
entropy T*S EENTRO = 0.01897135
eigenvalues EBANDS = -2331.21733639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98039140 eV
energy without entropy = -383.99936276 energy(sigma->0) = -383.98671519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5715764E+00 (-0.6161860E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1698475 magnetization
Broyden mixing:
rms(total) = 0.10352E+00 rms(broyden)= 0.10343E+00
rms(prec ) = 0.12293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
2.2740 1.0383 1.0383 1.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21521.39453962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55324914
PAW double counting = 18934.98891561 -18790.73443826
entropy T*S EENTRO = 0.03772367
eigenvalues EBANDS = -2255.23443546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40881504 eV
energy without entropy = -383.44653871 energy(sigma->0) = -383.42138959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4790239E-01 (-0.3739459E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1555148 magnetization
Broyden mixing:
rms(total) = 0.11666E+00 rms(broyden)= 0.11639E+00
rms(prec ) = 0.13403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
2.2758 1.2816 1.0093 1.0093 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21545.27307771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23162308
PAW double counting = 19032.00480919 -18887.70685790
entropy T*S EENTRO = 0.04323518
eigenvalues EBANDS = -2232.03535435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36091265 eV
energy without entropy = -383.40414783 energy(sigma->0) = -383.37532437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2219144E-01 (-0.1848240E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1548784 magnetization
Broyden mixing:
rms(total) = 0.75674E-01 rms(broyden)= 0.75366E-01
rms(prec ) = 0.89276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
2.2752 1.3043 0.9613 0.9613 0.8028 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21548.76712554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29914474
PAW double counting = 19033.08959374 -18888.77618945
entropy T*S EENTRO = 0.04632731
eigenvalues EBANDS = -2228.60518188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33872120 eV
energy without entropy = -383.38504851 energy(sigma->0) = -383.35416364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8818321E-02 (-0.5782272E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1549088 magnetization
Broyden mixing:
rms(total) = 0.58906E-01 rms(broyden)= 0.58814E-01
rms(prec ) = 0.73185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
2.1210 2.1210 1.0991 1.0991 0.6933 0.6933 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21556.47795896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44393932
PAW double counting = 19033.55854540 -18889.21467612
entropy T*S EENTRO = 0.04660715
eigenvalues EBANDS = -2221.06106956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32990288 eV
energy without entropy = -383.37651004 energy(sigma->0) = -383.34543860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1338245E-01 (-0.1317091E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1555504 magnetization
Broyden mixing:
rms(total) = 0.69504E-01 rms(broyden)= 0.69224E-01
rms(prec ) = 0.80037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
2.3033 2.3033 1.1349 1.1349 0.8436 0.8436 0.3385 0.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21574.58828160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74062439
PAW double counting = 18999.63511802 -18855.22321330
entropy T*S EENTRO = 0.04884362
eigenvalues EBANDS = -2203.30432144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31652044 eV
energy without entropy = -383.36536406 energy(sigma->0) = -383.33280164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9790352E-02 (-0.6867003E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1535132 magnetization
Broyden mixing:
rms(total) = 0.25551E-01 rms(broyden)= 0.25234E-01
rms(prec ) = 0.35413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
2.6611 2.6611 1.0718 1.0718 0.9176 0.9176 0.5210 0.4634 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21584.77698520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93344469
PAW double counting = 19002.23994183 -18857.81066641
entropy T*S EENTRO = 0.04952170
eigenvalues EBANDS = -2193.31669658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30673009 eV
energy without entropy = -383.35625179 energy(sigma->0) = -383.32323732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1216881E-02 (-0.8609873E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1516858 magnetization
Broyden mixing:
rms(total) = 0.19558E-01 rms(broyden)= 0.19535E-01
rms(prec ) = 0.26807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.9225 2.5814 1.0301 1.0301 1.1500 1.1500 1.0071 0.4607 0.4607 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21596.52581161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12218650
PAW double counting = 18987.72315876 -18843.27167970
entropy T*S EENTRO = 0.05104367
eigenvalues EBANDS = -2181.78155447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30794697 eV
energy without entropy = -383.35899063 energy(sigma->0) = -383.32496152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8973371E-02 (-0.6609489E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1500332 magnetization
Broyden mixing:
rms(total) = 0.15032E-01 rms(broyden)= 0.15026E-01
rms(prec ) = 0.20565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
3.2187 2.5503 1.3759 1.3759 1.0599 1.0599 0.9458 0.7340 0.4812 0.4812
0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21604.16237092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19804063
PAW double counting = 18976.23563257 -18831.77930128
entropy T*S EENTRO = 0.05146298
eigenvalues EBANDS = -2174.23509420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31692034 eV
energy without entropy = -383.36838332 energy(sigma->0) = -383.33407466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1077687E-01 (-0.2359400E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1495546 magnetization
Broyden mixing:
rms(total) = 0.10890E-01 rms(broyden)= 0.10886E-01
rms(prec ) = 0.14598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
3.7419 2.5542 1.6115 1.6115 0.9320 0.9320 1.0679 1.0679 0.9707 0.4709
0.4709 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21611.64962756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25665976
PAW double counting = 18963.78025091 -18819.31911884
entropy T*S EENTRO = 0.05145123
eigenvalues EBANDS = -2166.82202259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32769721 eV
energy without entropy = -383.37914844 energy(sigma->0) = -383.34484762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9099705E-02 (-0.2837820E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1490090 magnetization
Broyden mixing:
rms(total) = 0.91520E-02 rms(broyden)= 0.91430E-02
rms(prec ) = 0.11393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
4.2698 2.5265 2.0988 1.0025 1.0025 1.1836 1.0515 1.0515 0.7792 0.7792
0.4718 0.4718 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21617.19175530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29555927
PAW double counting = 18957.35033661 -18812.88799590
entropy T*S EENTRO = 0.05190128
eigenvalues EBANDS = -2161.32955276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33679691 eV
energy without entropy = -383.38869819 energy(sigma->0) = -383.35409734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4953368E-02 (-0.1738123E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1489626 magnetization
Broyden mixing:
rms(total) = 0.83382E-02 rms(broyden)= 0.83159E-02
rms(prec ) = 0.98789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
4.3682 2.4809 2.0990 1.2912 1.2912 1.1981 1.0993 1.0993 0.8252 0.8252
0.2972 0.4825 0.4825 0.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21620.13791328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31209160
PAW double counting = 18954.67642289 -18810.21238985
entropy T*S EENTRO = 0.05146282
eigenvalues EBANDS = -2158.40613434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34175028 eV
energy without entropy = -383.39321310 energy(sigma->0) = -383.35890455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6071689E-02 (-0.5429257E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1489611 magnetization
Broyden mixing:
rms(total) = 0.48165E-02 rms(broyden)= 0.48118E-02
rms(prec ) = 0.61600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
5.5502 2.5330 2.3906 1.5020 1.5020 1.1771 1.0588 1.0588 0.8857 0.8857
0.9389 0.2972 0.4827 0.4827 0.4922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21621.65103102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31379819
PAW double counting = 18958.11243098 -18813.64789769
entropy T*S EENTRO = 0.05176667
eigenvalues EBANDS = -2156.90159897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34782197 eV
energy without entropy = -383.39958864 energy(sigma->0) = -383.36507753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5812958E-02 (-0.3456438E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1491588 magnetization
Broyden mixing:
rms(total) = 0.31584E-02 rms(broyden)= 0.31572E-02
rms(prec ) = 0.39674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
5.9279 2.6253 2.3734 1.5514 1.5514 1.1033 1.1033 1.1153 1.0413 1.0413
0.8538 0.8538 0.2972 0.4803 0.4803 0.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21623.94662179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31758009
PAW double counting = 18957.91141933 -18813.44465673
entropy T*S EENTRO = 0.05172540
eigenvalues EBANDS = -2154.61779111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35363493 eV
energy without entropy = -383.40536032 energy(sigma->0) = -383.37087673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3775120E-02 (-0.1950978E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1491506 magnetization
Broyden mixing:
rms(total) = 0.16180E-02 rms(broyden)= 0.16138E-02
rms(prec ) = 0.22785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
7.0250 3.1852 2.3523 2.0314 1.3213 1.3213 1.1903 1.1903 0.9741 0.9741
0.8744 0.8744 0.8860 0.2972 0.4810 0.4810 0.4758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21624.59015278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31490678
PAW double counting = 18959.60616996 -18815.13926424
entropy T*S EENTRO = 0.05175351
eigenvalues EBANDS = -2153.97553316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35741005 eV
energy without entropy = -383.40916356 energy(sigma->0) = -383.37466122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3604203E-02 (-0.1802372E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1490168 magnetization
Broyden mixing:
rms(total) = 0.15362E-02 rms(broyden)= 0.15323E-02
rms(prec ) = 0.18294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
7.4424 3.6840 2.3016 2.1148 1.5724 1.5724 1.1534 1.1534 1.0547 1.0547
0.8742 0.8742 0.8635 0.8635 0.2972 0.4817 0.4817 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21625.26800801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31067419
PAW double counting = 18961.48983815 -18817.02301000
entropy T*S EENTRO = 0.05187610
eigenvalues EBANDS = -2153.29709455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36101425 eV
energy without entropy = -383.41289035 energy(sigma->0) = -383.37830628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1860685E-02 (-0.9553003E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1489374 magnetization
Broyden mixing:
rms(total) = 0.11461E-02 rms(broyden)= 0.11451E-02
rms(prec ) = 0.13183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6107
7.8440 4.0080 2.3604 2.3604 1.7513 1.4037 1.2307 1.2307 1.1121 0.8834
0.8834 0.9661 0.9661 0.9329 0.9329 0.2972 0.4815 0.4815 0.4779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21625.41362351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30678336
PAW double counting = 18961.93729270 -18817.47063857
entropy T*S EENTRO = 0.05183622
eigenvalues EBANDS = -2153.14923501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36287493 eV
energy without entropy = -383.41471115 energy(sigma->0) = -383.38015367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8659472E-03 (-0.5491423E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1489605 magnetization
Broyden mixing:
rms(total) = 0.65057E-03 rms(broyden)= 0.64735E-03
rms(prec ) = 0.74543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6312
8.1145 4.4485 2.5040 2.5040 1.4939 1.4939 1.3570 1.3570 1.1383 1.1000
1.1000 0.8756 0.8756 0.8702 0.8270 0.8270 0.2972 0.4815 0.4815 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21625.44879948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30447647
PAW double counting = 18961.45122421 -18816.98424236
entropy T*S EENTRO = 0.05177811
eigenvalues EBANDS = -2153.11288771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36374088 eV
energy without entropy = -383.41551899 energy(sigma->0) = -383.38100025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3079068E-03 (-0.1313519E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1489695 magnetization
Broyden mixing:
rms(total) = 0.63577E-03 rms(broyden)= 0.63540E-03
rms(prec ) = 0.69753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
8.3019 4.5278 2.5697 2.5697 1.7691 1.4794 1.4794 1.3211 0.9780 0.9780
1.1212 1.0522 1.0522 0.8615 0.8615 0.8435 0.8435 0.2972 0.4815 0.4815
0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21625.46308124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30384513
PAW double counting = 18961.50629904 -18817.03930869
entropy T*S EENTRO = 0.05177752
eigenvalues EBANDS = -2153.09829042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36404879 eV
energy without entropy = -383.41582631 energy(sigma->0) = -383.38130796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1548548E-03 (-0.4622743E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1489561 magnetization
Broyden mixing:
rms(total) = 0.43125E-03 rms(broyden)= 0.43106E-03
rms(prec ) = 0.48524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6834
8.5016 5.0638 2.7341 2.7341 1.6295 1.6295 1.5803 1.5803 1.1424 1.1424
1.1008 1.1008 0.8787 0.8787 0.9950 0.9011 0.9011 0.8024 0.2972 0.4815
0.4815 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21625.47531739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30398421
PAW double counting = 18961.25909250 -18816.79217877
entropy T*S EENTRO = 0.05179096
eigenvalues EBANDS = -2153.08628503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36420364 eV
energy without entropy = -383.41599460 energy(sigma->0) = -383.38146730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1533979E-03 (-0.7543125E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1489244 magnetization
Broyden mixing:
rms(total) = 0.20106E-03 rms(broyden)= 0.20010E-03
rms(prec ) = 0.23762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6990
8.6174 5.4068 2.9726 2.5246 2.1417 2.1417 1.3812 1.3812 1.0824 1.0824
0.8728 0.8728 1.1081 1.1081 0.9819 0.9819 0.9496 0.9496 0.7826 0.2972
0.4815 0.4815 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21625.47565993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30389604
PAW double counting = 18961.09502014 -18816.62817988
entropy T*S EENTRO = 0.05180285
eigenvalues EBANDS = -2153.08594614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36435704 eV
energy without entropy = -383.41615989 energy(sigma->0) = -383.38162466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5349540E-04 (-0.2492843E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1489176 magnetization
Broyden mixing:
rms(total) = 0.22559E-03 rms(broyden)= 0.22531E-03
rms(prec ) = 0.25027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6926
8.7233 5.5976 3.1305 2.4725 2.0263 2.0263 1.2937 1.2937 1.4269 1.2423
1.2423 1.1241 1.1241 0.8785 0.8785 0.8872 0.8872 0.9364 0.9364 0.2972
0.7571 0.4815 0.4815 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21625.47785931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30394547
PAW double counting = 18961.12888772 -18816.66205589
entropy T*S EENTRO = 0.05181251
eigenvalues EBANDS = -2153.08385091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36441054 eV
energy without entropy = -383.41622305 energy(sigma->0) = -383.38168137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2530506E-04 (-0.1279340E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1489242 magnetization
Broyden mixing:
rms(total) = 0.12038E-03 rms(broyden)= 0.11994E-03
rms(prec ) = 0.13735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
8.7926 5.6052 3.1787 2.4831 2.1564 2.1564 1.4377 1.4377 1.5842 1.5842
1.1714 1.1714 1.0856 1.0856 0.8792 0.8792 0.9158 0.9158 0.9015 0.9015
0.7842 0.2972 0.4815 0.4815 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21625.47693239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30385845
PAW double counting = 18961.08154653 -18816.61469011
entropy T*S EENTRO = 0.05180254
eigenvalues EBANDS = -2153.08473075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36443584 eV
energy without entropy = -383.41623838 energy(sigma->0) = -383.38170336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2944582E-04 (-0.1484399E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1489441 magnetization
Broyden mixing:
rms(total) = 0.16299E-03 rms(broyden)= 0.16279E-03
rms(prec ) = 0.17476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7311
8.8291 5.9553 3.6599 2.5635 2.5635 1.9515 1.9515 1.3545 1.3545 1.2339
1.2339 1.2546 1.0107 1.0107 0.8832 0.8832 1.0425 1.0425 0.9244 0.9244
0.8282 0.8157 0.2972 0.4815 0.4815 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21625.47386059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30372468
PAW double counting = 18961.06093582 -18816.59402174
entropy T*S EENTRO = 0.05179405
eigenvalues EBANDS = -2153.08774738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36446529 eV
energy without entropy = -383.41625934 energy(sigma->0) = -383.38172997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9439100E-05 (-0.5005866E-07)
number of electron 184.0000019 magnetization
augmentation part 6.1489441 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.13300428
-Hartree energ DENC = -21625.47588453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30385275
PAW double counting = 18961.04702980 -18816.58015612
entropy T*S EENTRO = 0.05179737
eigenvalues EBANDS = -2153.08582388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36447473 eV
energy without entropy = -383.41627210 energy(sigma->0) = -383.38174052
--------------------------------------------------------------------------------------------------------
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 -57.6001 2 -57.5359 3 -57.8930 4 -57.6721 5 -57.5349
6 -58.0208 7 -93.1803 8 -93.4329 9 -93.3417 10 -93.0696
11 -93.0201 12 -93.2028 13 -93.5785 14 -93.2364 15 -93.0571
16 -93.0527 17 -79.4827 18 -79.9522 19 -80.3773 20 -80.1216
21 -79.5296 22 -79.8683 23 -80.4953 24 -80.2755 25 -72.2507
26 -72.4227 27 -72.5695 28 -72.0832 29 -72.3796 30 -72.5531
31 -41.7066 32 -41.6246 33 -43.5333 34 -41.3503 35 -41.2952
36 -41.3782 37 -41.7037 38 -41.7650 39 -41.7179 40 -44.7194
41 -44.5396 42 -40.0945 43 -39.9953 44 -40.0650 45 -40.0631
46 -39.9669 47 -40.0493 48 -43.1226 49 -43.1410 50 -43.2565
51 -43.2704 52 -41.8021 53 -41.6999 54 -43.6090 55 -41.5241
56 -41.3680 57 -41.4567 58 -41.8025 59 -41.8595 60 -41.7922
61 -44.8027 62 -44.7064 63 -40.0449 64 -39.9471 65 -40.1001
66 -40.0651 67 -40.0665 68 -40.0523 69 -43.1355 70 -43.1136
71 -43.2346 72 -43.2412
E-fermi : -5.4170 XC(G=0): -1.0337 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0557 2.00000
2 -24.8887 2.00000
3 -24.4915 2.00000
4 -24.3825 2.00000
5 -24.2302 2.00000
6 -24.2175 2.00000
7 -23.7008 2.00000
8 -23.6912 2.00000
9 -20.7511 2.00000
10 -20.7341 2.00000
11 -20.5627 2.00000
12 -20.5453 2.00000
13 -19.8059 2.00000
14 -19.7332 2.00000
15 -17.3507 2.00000
16 -17.2534 2.00000
17 -16.8886 2.00000
18 -16.7094 2.00000
19 -16.4245 2.00000
20 -16.3073 2.00000
21 -13.7601 2.00000
22 -13.7082 2.00000
23 -13.4308 2.00000
24 -13.3277 2.00000
25 -13.0351 2.00000
26 -12.9562 2.00000
27 -12.5265 2.00000
28 -12.4019 2.00000
29 -12.3924 2.00000
30 -12.3623 2.00000
31 -11.7956 2.00000
32 -11.7863 2.00000
33 -11.6651 2.00000
34 -11.6358 2.00000
35 -11.5333 2.00000
36 -11.5171 2.00000
37 -10.6821 2.00000
38 -10.6662 2.00000
39 -10.3491 2.00000
40 -10.2883 2.00000
41 -10.0696 2.00000
42 -9.9891 2.00000
43 -9.8764 2.00000
44 -9.8663 2.00000
45 -9.8141 2.00000
46 -9.7977 2.00000
47 -9.7287 2.00000
48 -9.6274 2.00000
49 -9.4769 2.00000
50 -9.4680 2.00000
51 -9.3996 2.00000
52 -9.3520 2.00000
53 -9.2352 2.00000
54 -9.1726 2.00000
55 -9.1321 2.00000
56 -9.0969 2.00000
57 -8.8481 2.00000
58 -8.8339 2.00000
59 -8.7224 2.00000
60 -8.6668 2.00000
61 -8.6124 2.00000
62 -8.5015 2.00000
63 -8.2932 2.00000
64 -8.2605 2.00000
65 -8.1909 2.00000
66 -8.1659 2.00000
67 -8.0158 2.00000
68 -7.9728 2.00000
69 -7.8396 2.00000
70 -7.7706 2.00000
71 -7.6872 2.00000
72 -7.6081 2.00000
73 -7.4639 2.00000
74 -7.3916 2.00000
75 -7.3071 2.00000
76 -7.3015 2.00000
77 -7.2189 2.00000
78 -7.0990 2.00000
79 -7.0572 2.00000
80 -7.0437 2.00000
81 -6.8765 2.00000
82 -6.8148 2.00000
83 -6.7398 2.00000
84 -6.5933 2.00000
85 -6.3203 2.00000
86 -6.2347 2.00000
87 -6.0396 2.00010
88 -5.9947 2.00034
89 -5.6394 2.06640
90 -5.6384 2.06593
91 -5.5787 1.98433
92 -5.5471 1.88290
93 -0.9224 -0.00000
94 -0.6871 -0.00000
95 -0.5266 -0.00000
96 -0.4930 -0.00000
97 -0.3200 -0.00000
98 -0.2695 -0.00000
99 -0.0990 -0.00000
100 -0.0269 0.00000
101 0.0664 0.00000
102 0.1998 0.00000
103 0.2218 0.00000
104 0.2476 0.00000
105 0.2956 0.00000
106 0.3526 0.00000
107 0.4054 0.00000
108 0.4306 0.00000
109 0.4923 0.00000
110 0.5142 0.00000
111 0.5284 0.00000
112 0.5760 0.00000
113 0.6169 0.00000
114 0.6722 0.00000
115 0.7050 0.00000
116 0.7180 0.00000
117 0.7336 0.00000
118 0.7881 0.00000
119 0.8267 0.00000
120 0.8433 0.00000
121 0.8620 0.00000
122 0.8850 0.00000
123 0.9131 0.00000
124 0.9341 0.00000
125 0.9958 0.00000
126 1.0302 0.00000
127 1.0521 0.00000
128 1.0657 0.00000
129 1.0855 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 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 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 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.259 -3.076 0.018 -0.193 -0.113 0.002 -0.030 -0.018
-3.076 1.329 -0.012 0.155 0.083 -0.001 0.017 0.010
0.018 -0.012 1.592 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.113 0.083 0.004 -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 3098.32639 5675.45485 6514.33950 1105.97207 1085.06400 -962.02767
Hartree 5158.20725 7703.98606 8763.27599 886.57835 921.35765 -919.22521
E(xc) -724.18754 -723.65163 -724.25168 0.63214 0.39333 0.01250
Local -10236.61580-15342.01059-17282.93318 -1950.19660 -1993.10950 1893.95702
n-local -63.18512 -63.72425 -66.38494 0.29526 0.64883 1.14684
augment 10.04784 9.31873 11.91311 -2.13664 -0.61412 -0.50360
Kinetic 2734.50653 2718.01411 2759.30159 -42.12596 -14.19092 -12.78985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1377040 -9.8499659 -11.9768614 -0.9813852 -0.4507278 0.5700321
in kB -1.8047111 -1.7534880 -2.1321173 -0.1747059 -0.0802384 0.1014769
external PRESSURE = -1.8967721 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.340E+02 -.121E+02 0.306E+02 -.368E+02 0.154E+02 -.341E+02 0.292E+01 -.336E+01 0.333E+01 0.357E-04 0.163E-04 0.156E-04
0.982E+01 -.715E+01 -.758E+02 -.999E+01 0.915E+01 0.806E+02 0.194E+00 -.207E+01 -.488E+01 0.203E-04 0.955E-05 0.160E-04
0.430E+02 0.640E+02 -.201E+02 -.455E+02 -.689E+02 0.204E+02 0.252E+01 0.475E+01 -.243E+00 0.347E-04 0.342E-04 0.280E-04
0.368E+02 0.767E+02 0.163E+02 -.383E+02 -.819E+02 -.166E+02 0.142E+01 0.518E+01 0.338E+00 0.166E-04 -.565E-05 0.105E-04
0.356E+02 -.679E+01 0.685E+02 -.370E+02 0.913E+01 -.731E+02 0.142E+01 -.234E+01 0.460E+01 0.830E-05 0.591E-04 -.369E-04
0.573E+02 0.464E+01 -.230E+02 -.603E+02 -.243E+01 0.269E+02 0.304E+01 -.222E+01 -.386E+01 0.530E-06 0.465E-04 0.405E-04
-.221E+02 0.127E+03 -.136E+02 0.229E+02 -.135E+03 0.135E+02 -.776E+00 0.825E+01 0.887E-01 -.750E-06 0.278E-04 0.344E-04
0.156E+02 0.305E+02 0.111E+03 -.188E+02 -.313E+02 -.119E+03 0.317E+01 0.812E+00 0.762E+01 0.206E-05 0.312E-04 0.226E-04
-.577E+02 0.213E+02 -.400E+02 0.590E+02 -.226E+02 0.425E+02 -.136E+01 0.126E+01 -.249E+01 -.202E-04 0.887E-04 -.405E-05
-.702E+02 0.180E+01 0.335E+02 0.722E+02 -.182E+01 -.359E+02 -.196E+01 0.129E-01 0.237E+01 -.609E-04 0.933E-04 0.345E-04
0.111E+02 -.520E+02 -.265E+02 -.128E+02 0.545E+02 0.267E+02 0.169E+01 -.254E+01 -.257E+00 0.625E-04 -.672E-04 -.408E-04
0.785E+00 0.136E+02 -.522E+02 -.180E+01 -.158E+02 0.541E+02 0.104E+01 0.219E+01 -.193E+01 0.428E-04 0.502E-04 -.632E-04
0.250E+02 -.360E+02 0.152E+01 -.281E+02 0.360E+02 -.128E+01 0.298E+01 0.152E-01 -.228E+00 0.112E-03 -.201E-04 -.352E-04
-.230E+02 -.650E+02 0.711E+00 0.241E+02 0.679E+02 -.161E+00 -.103E+01 -.286E+01 -.534E+00 -.866E-05 -.131E-03 -.218E-04
0.185E+02 0.326E+02 0.659E+02 -.220E+02 -.380E+02 -.691E+02 0.352E+01 0.540E+01 0.319E+01 0.144E-03 0.272E-03 0.164E-03
-.900E+02 -.251E+02 0.531E+02 0.967E+02 0.256E+02 -.557E+02 -.669E+01 -.573E+00 0.258E+01 -.348E-03 -.199E-04 0.159E-03
-.789E+02 0.413E+02 -.381E+02 0.834E+02 -.465E+02 0.401E+02 -.451E+01 0.521E+01 -.201E+01 -.120E-03 0.855E-04 -.637E-04
-.677E+02 -.729E+02 0.135E+02 0.712E+02 0.784E+02 -.162E+02 -.357E+01 -.555E+01 0.276E+01 -.108E-03 -.124E-03 0.258E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.225E+02 0.914E+02 0.199E-12 -.426E-13 -.785E-12 0.429E+02 -.225E+02 -.914E+02 0.529E-02 0.385E-02 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75484 10.71585 6.34463 -0.018109 -0.003438 0.008582
11.13258 8.53640 8.54125 -0.013848 0.002186 0.000009
13.87708 10.41515 6.18845 -0.014893 0.059065 -0.122559
17.50447 6.93778 4.63357 -0.007096 -0.017704 0.004499
15.58751 7.77711 6.93499 0.150013 -0.165265 0.256249
15.19892 4.94374 4.01018 -0.002414 -0.012292 0.002792
10.18185 10.05568 8.01042 0.073914 0.015958 -0.006695
12.41075 11.56041 6.28100 -0.081181 0.106883 -0.011714
7.02529 9.72729 8.35057 0.057934 0.041112 -0.026343
5.35538 8.06726 10.19934 0.002785 -0.018628 0.027112
6.90413 6.75409 7.86262 0.015800 -0.031819 0.006387
17.35974 7.60590 6.38989 0.120452 0.067430 -0.032101
17.02589 5.15543 4.36456 0.003139 0.030708 0.001319
19.35315 10.00525 6.89490 -0.021854 0.055870 -0.076449
19.08251 12.18163 8.95779 -0.317311 -0.122828 -0.226678
18.17017 12.70177 6.11606 0.052259 -0.033026 -0.369209
10.28088 11.26086 9.13907 -0.004041 -0.006805 0.004130
8.59669 9.61581 7.89115 -0.107424 -0.029075 0.012391
12.45981 12.44603 7.70805 -0.000629 0.014419 0.023660
12.42069 12.57662 4.96453 -0.020216 0.044595 -0.033673
18.22075 6.62733 7.40846 0.041156 -0.030768 0.022972
18.04090 9.11094 6.46318 -0.067651 -0.109518 0.002019
17.48381 4.38299 5.77882 -0.013511 -0.010562 0.000380
17.91733 4.41621 3.16675 -0.000196 -0.000931 -0.024400
6.43653 8.15399 8.82186 -0.006460 -0.011108 0.003024
6.94105 7.00046 6.15855 -0.005911 0.003219 -0.010168
3.93005 9.03327 10.09204 -0.007170 0.005771 -0.006343
18.88504 11.62794 7.29373 0.111507 -0.024124 0.325038
18.50188 12.31850 4.46182 -0.104255 0.080794 0.242961
20.66274 12.57480 9.49643 0.281011 0.064859 0.043450
10.74093 9.90713 5.59393 0.001959 0.004094 0.002702
10.00657 11.45907 6.01449 0.000722 -0.006601 0.000040
10.99421 11.90399 8.94342 0.003646 0.000267 -0.004613
11.03268 7.71644 7.81376 0.000129 -0.001979 0.001441
10.75215 8.17526 9.50874 0.002840 -0.003737 0.001878
12.20378 8.75593 8.66561 0.002619 0.000813 -0.000361
14.83696 10.95906 6.17644 -0.049390 0.014844 0.013947
13.83929 9.79591 5.27276 -0.062042 0.131086 0.099078
13.90847 9.73019 7.04713 -0.129251 0.176723 -0.010615
13.21732 13.03286 7.86229 -0.009631 -0.004057 -0.006483
13.27168 12.75240 4.53350 -0.008380 0.005653 0.012777
6.85230 10.64126 9.52049 0.000795 -0.007003 -0.004649
6.26021 10.25929 7.18475 0.002559 -0.004583 0.002100
4.96863 6.63274 10.32163 0.005201 0.010138 -0.000086
6.04640 8.55365 11.42814 0.004894 0.004080 -0.005493
8.28230 6.31980 8.23637 -0.010718 0.007024 -0.001819
5.91047 5.68527 8.16700 -0.000180 0.006636 -0.001164
7.73394 7.48102 5.73951 -0.001125 -0.002786 -0.000140
6.08682 7.21432 5.64857 -0.001205 0.000580 -0.000496
3.92421 9.98520 10.44850 0.001339 0.000481 -0.000025
3.24990 8.91472 9.34537 0.001136 -0.001320 0.002165
16.92189 7.57274 3.94417 0.000578 0.004092 -0.002222
18.56428 7.04026 4.33964 0.000721 0.003770 0.001657
18.17340 5.68466 7.14638 0.005923 -0.003734 0.001902
15.01883 8.43124 6.27225 0.093354 -0.122837 -0.104329
15.54725 8.21214 7.95053 0.025423 -0.068135 -0.121519
15.08069 6.80337 6.97388 0.006489 -0.105133 0.013093
14.91879 3.88140 3.94055 0.004268 0.003737 0.002270
14.92179 5.42699 3.05977 -0.004612 -0.000760 -0.004477
14.58625 5.40188 4.80136 0.004789 -0.005361 0.003395
17.56428 3.41604 5.74524 0.007344 0.002940 -0.001202
17.52109 4.33548 2.28564 0.006041 0.001676 0.010299
20.01250 9.43031 8.10275 0.016302 -0.005477 0.035399
20.30414 9.99812 5.74356 0.000455 -0.006732 0.014919
18.25609 13.42400 9.05559 0.025386 -0.017425 0.004289
18.59060 11.12038 9.88373 0.023992 0.025881 -0.019257
16.67880 12.68295 6.22926 -0.040742 0.011273 0.009380
18.67882 14.07654 6.38671 0.002948 0.031447 0.015507
18.01236 11.54490 4.01982 -0.000321 -0.027960 -0.012330
19.45187 12.38660 4.10577 0.027871 -0.011051 -0.016896
21.30599 11.83295 9.76677 -0.027481 0.019143 0.002796
21.17359 13.35752 9.09086 -0.030446 -0.024686 0.026499
-----------------------------------------------------------------------------------
total drift: -0.012661 -0.004556 0.019835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3644747268 eV
energy without entropy= -383.4162720995 energy(sigma->0) = -383.38174052
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.507 0.017 2.197
4 0.672 1.491 0.013 2.176
5 0.674 1.513 0.017 2.204
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.335 1.961
8 0.672 0.963 0.319 1.955
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.960 0.334 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.897
16 0.679 0.978 0.239 1.896
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.947 0.011 4.203
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.236 0.014 3.212
30 0.965 2.236 0.014 3.214
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 0.160 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
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 0.160 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 0.164 0.002 0.000 0.166
56 0.160 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 0.153
64 0.152 0.001 0.000 0.153
65 0.151 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 33.10 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508468. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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): 315.313
User time (sec): 310.922
System time (sec): 4.391
Elapsed time (sec): 315.447
Maximum memory used (kb): 2900968.
Average memory used (kb): N/A
Minor page faults: 254923
Major page faults: 0
Voluntary context switches: 3568