iterations/neb0_image03_iter11_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 00:55:24
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 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.409- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76
29 0.622 0.601 0.299- 69 1.02 70 1.02 16 1.73
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.274- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 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)
0.352972800 0.550243150 0.422169530
0.365557790 0.441262810 0.568646780
0.457225490 0.534882590 0.411693040
0.589010070 0.332407040 0.309719360
0.525009610 0.374573330 0.463336390
0.512164170 0.232705860 0.268172760
0.333906930 0.517222530 0.533248300
0.408180370 0.592476110 0.417939640
0.228673790 0.500859550 0.555902080
0.172982540 0.417857990 0.679096450
0.224602090 0.352143690 0.523316440
0.584240690 0.365910090 0.426746050
0.573048690 0.243338370 0.291722820
0.650620370 0.485787200 0.460357990
0.641606360 0.594575120 0.597737080
0.611146310 0.620553830 0.408604900
0.337176210 0.577516710 0.608491010
0.280989730 0.495324680 0.525252210
0.409826030 0.636732290 0.513107850
0.408500080 0.643392960 0.330183540
0.612918500 0.316893040 0.494749430
0.606857920 0.441009330 0.431679410
0.588233710 0.204696460 0.386046170
0.602727810 0.206273290 0.211902050
0.209042380 0.422135520 0.587316190
0.225828720 0.364619430 0.409774830
0.125467120 0.466192130 0.672020660
0.635072930 0.566832690 0.487350210
0.622273470 0.601354270 0.298639530
0.694354400 0.614334860 0.634126560
0.352518640 0.509809130 0.372132510
0.328016710 0.587367910 0.400170500
0.360946770 0.609665790 0.595419020
0.362225240 0.400272650 0.520138980
0.352885220 0.423200670 0.633142610
0.401272210 0.452244680 0.576905040
0.489039020 0.562446510 0.410969640
0.455813530 0.504231880 0.350765290
0.458179240 0.500711400 0.469112030
0.435032460 0.666126890 0.523362170
0.436856240 0.652085170 0.301410050
0.222900420 0.546522310 0.633882450
0.203167530 0.527430400 0.478175550
0.160112010 0.346124510 0.687322880
0.196028450 0.442161280 0.761038900
0.270522590 0.330454460 0.548247610
0.191486090 0.298731210 0.543668730
0.252285120 0.388520050 0.381808660
0.197349420 0.375200810 0.375760640
0.125294820 0.513785580 0.695770640
0.102807740 0.460186770 0.622232680
0.569596470 0.364174550 0.263754610
0.624337140 0.337552520 0.290124570
0.611313910 0.269763080 0.477211770
0.505937810 0.407529830 0.418754770
0.523755400 0.396123610 0.530798260
0.508194420 0.325707810 0.465685460
0.502848720 0.179593310 0.263540440
0.502903230 0.256859710 0.204817540
0.491748580 0.255590040 0.320931170
0.591045870 0.156365710 0.383801380
0.589566350 0.202317870 0.153130240
0.672635580 0.457062930 0.541043250
0.682316540 0.485443380 0.383707460
0.614052110 0.656650220 0.604406000
0.625210740 0.541586130 0.659451650
0.561420760 0.619775280 0.416023000
0.628177860 0.689415420 0.426421210
0.605896800 0.562816740 0.268692110
0.653913760 0.604835690 0.274450780
0.715716070 0.577188190 0.651920530
0.711287300 0.653387310 0.606934270
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)
0.35297280 0.55024315 0.42216953
0.36555779 0.44126281 0.56864678
0.45722549 0.53488259 0.41169304
0.58901007 0.33240704 0.30971936
0.52500961 0.37457333 0.46333639
0.51216417 0.23270586 0.26817276
0.33390693 0.51722253 0.53324830
0.40818037 0.59247611 0.41793964
0.22867379 0.50085955 0.55590208
0.17298254 0.41785799 0.67909645
0.22460209 0.35214369 0.52331644
0.58424069 0.36591009 0.42674605
0.57304869 0.24333837 0.29172282
0.65062037 0.48578720 0.46035799
0.64160636 0.59457512 0.59773708
0.61114631 0.62055383 0.40860490
0.33717621 0.57751671 0.60849101
0.28098973 0.49532468 0.52525221
0.40982603 0.63673229 0.51310785
0.40850008 0.64339296 0.33018354
0.61291850 0.31689304 0.49474943
0.60685792 0.44100933 0.43167941
0.58823371 0.20469646 0.38604617
0.60272781 0.20627329 0.21190205
0.20904238 0.42213552 0.58731619
0.22582872 0.36461943 0.40977483
0.12546712 0.46619213 0.67202066
0.63507293 0.56683269 0.48735021
0.62227347 0.60135427 0.29863953
0.69435440 0.61433486 0.63412656
0.35251864 0.50980913 0.37213251
0.32801671 0.58736791 0.40017050
0.36094677 0.60966579 0.59541902
0.36222524 0.40027265 0.52013898
0.35288522 0.42320067 0.63314261
0.40127221 0.45224468 0.57690504
0.48903902 0.56244651 0.41096964
0.45581353 0.50423188 0.35076529
0.45817924 0.50071140 0.46911203
0.43503246 0.66612689 0.52336217
0.43685624 0.65208517 0.30141005
0.22290042 0.54652231 0.63388245
0.20316753 0.52743040 0.47817555
0.16011201 0.34612451 0.68732288
0.19602845 0.44216128 0.76103890
0.27052259 0.33045446 0.54824761
0.19148609 0.29873121 0.54366873
0.25228512 0.38852005 0.38180866
0.19734942 0.37520081 0.37576064
0.12529482 0.51378558 0.69577064
0.10280774 0.46018677 0.62223268
0.56959647 0.36417455 0.26375461
0.62433714 0.33755252 0.29012457
0.61131391 0.26976308 0.47721177
0.50593781 0.40752983 0.41875477
0.52375540 0.39612361 0.53079826
0.50819442 0.32570781 0.46568546
0.50284872 0.17959331 0.26354044
0.50290323 0.25685971 0.20481754
0.49174858 0.25559004 0.32093117
0.59104587 0.15636571 0.38380138
0.58956635 0.20231787 0.15313024
0.67263558 0.45706293 0.54104325
0.68231654 0.48544338 0.38370746
0.61405211 0.65665022 0.60440600
0.62521074 0.54158613 0.65945165
0.56142076 0.61977528 0.41602300
0.62817786 0.68941542 0.42642121
0.60589680 0.56281674 0.26869211
0.65391376 0.60483569 0.27445078
0.71571607 0.57718819 0.65192053
0.71128730 0.65338731 0.60693427
position of ions in cartesian coordinates (Angst):
10.58918400 11.00486300 6.33254295
10.96673370 8.82525620 8.52970170
13.71676470 10.69765180 6.17539560
17.67030210 6.64814080 4.64579040
15.75028830 7.49146660 6.95004585
15.36492510 4.65411720 4.02259140
10.01720790 10.34445060 7.99872450
12.24541110 11.84952220 6.26909460
6.86021370 10.01719100 8.33853120
5.18947620 8.35715980 10.18644675
6.73806270 7.04287380 7.84974660
17.52722070 7.31820180 6.40119075
17.19146070 4.86676740 4.37584230
19.51861110 9.71574400 6.90536985
19.24819080 11.89150240 8.96605620
18.33438930 12.41107660 6.12907350
10.11528630 11.55033420 9.12736515
8.42969190 9.90649360 7.87878315
12.29478090 12.73464580 7.69661775
12.25500240 12.86785920 4.95275310
18.38755500 6.33786080 7.42124145
18.20573760 8.82018660 6.47519115
17.64701130 4.09392920 5.79069255
18.08183430 4.12546580 3.17853075
6.27127140 8.44271040 8.80974285
6.77486160 7.29238860 6.14662245
3.76401360 9.32384260 10.08030990
19.05218790 11.33665380 7.31025315
18.66820410 12.02708540 4.47959295
20.83063200 12.28669720 9.51189840
10.57555920 10.19618260 5.58198765
9.84050130 11.74735820 6.00255750
10.82840310 12.19331580 8.93128530
10.86675720 8.00545300 7.80208470
10.58655660 8.46401340 9.49713915
12.03816630 9.04489360 8.65357560
14.67117060 11.24893020 6.16454460
13.67440590 10.08463760 5.26147935
13.74537720 10.01422800 7.03668045
13.05097380 13.32253780 7.85043255
13.10568720 13.04170340 4.52115075
6.68701260 10.93044620 9.50823675
6.09502590 10.54860800 7.17263325
4.80336030 6.92249020 10.30984320
5.88085350 8.84322560 11.41558350
8.11567770 6.60908920 8.22371415
5.74458270 5.97462420 8.15503095
7.56855360 7.77040100 5.72712990
5.92048260 7.50401620 5.63640960
3.75884460 10.27571160 10.43655960
3.08423220 9.20373540 9.33349020
17.08789410 7.28349100 3.95631915
18.73011420 6.75105040 4.35186855
18.33941730 5.39526160 7.15817655
15.17813430 8.15059660 6.28132155
15.71266200 7.92247220 7.96197390
15.24583260 6.51415620 6.98528190
15.08546160 3.59186620 3.95310660
15.08709690 5.13719420 3.07226310
14.75245740 5.11180080 4.81396755
17.73137610 3.12731420 5.75702070
17.68699050 4.04635740 2.29695360
20.17906740 9.14125860 8.11564875
20.46949620 9.70886760 5.75561190
18.42156330 13.13300440 9.06609000
18.75632220 10.83172260 9.89177475
16.84262280 12.39550560 6.24034500
18.84533580 13.78830840 6.39631815
18.17690400 11.25633480 4.03038165
19.61741280 12.09671380 4.11676170
21.47148210 11.54376380 9.77880795
21.33861900 13.06774620 9.10401405
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 4256 (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) : 0.1618560E+04 (-0.4227596E+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 = 14650.38216685
-Hartree energ DENC = -20168.61841356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69331029
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02728708
eigenvalues EBANDS = -932.71938103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.56034766 eV
energy without entropy = 1618.58763474 energy(sigma->0) = 1618.56944335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320939E+04 (-0.1243679E+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 = 14650.38216685
-Hartree energ DENC = -20168.61841356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69331029
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05066312
eigenvalues EBANDS = -2253.73640417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.62127472 eV
energy without entropy = 297.57061159 energy(sigma->0) = 297.60438701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549954E+03 (-0.6513918E+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 = 14650.38216685
-Hartree energ DENC = -20168.61841356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69331029
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01683675
eigenvalues EBANDS = -2908.69793609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37408358 eV
energy without entropy = -357.39092032 energy(sigma->0) = -357.37969583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7605385E+02 (-0.7573525E+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 = 14650.38216685
-Hartree energ DENC = -20168.61841356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69331029
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03051559
eigenvalues EBANDS = -2984.76546539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42793403 eV
energy without entropy = -433.45844962 energy(sigma->0) = -433.43810590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1739002E+01 (-0.1736796E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2982412 magnetization
Broyden mixing:
rms(total) = 0.42688E+01 rms(broyden)= 0.42662E+01
rms(prec ) = 0.44292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20168.61841356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69331029
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03077134
eigenvalues EBANDS = -2986.50472359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16693649 eV
energy without entropy = -435.19770783 energy(sigma->0) = -435.17719360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4607140E+02 (-0.1514438E+02)
number of electron 183.9999962 magnetization
augmentation part 6.3942988 magnetization
Broyden mixing:
rms(total) = 0.20834E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20595.77418476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06170153
PAW double counting = 10130.04281844 -9984.56346435
entropy T*S EENTRO = 0.04468570
eigenvalues EBANDS = -2533.53096267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09553367 eV
energy without entropy = -389.14021936 energy(sigma->0) = -389.11042890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3495305E+01 (-0.1240741E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1024866 magnetization
Broyden mixing:
rms(total) = 0.10439E+01 rms(broyden)= 0.10436E+01
rms(prec ) = 0.10692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875 1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20735.35725296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23961448
PAW double counting = 15027.76002785 -14882.99468933
entropy T*S EENTRO = 0.04671632
eigenvalues EBANDS = -2397.91851779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60022898 eV
energy without entropy = -385.64694530 energy(sigma->0) = -385.61580109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1438774E+01 (-0.2749332E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1978982 magnetization
Broyden mixing:
rms(total) = 0.43145E+00 rms(broyden)= 0.43138E+00
rms(prec ) = 0.44999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.2518 1.0704 1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20806.05698493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24819127
PAW double counting = 17263.10569939 -17118.55236434
entropy T*S EENTRO = 0.02041547
eigenvalues EBANDS = -2329.55028406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16145476 eV
energy without entropy = -384.18187022 energy(sigma->0) = -384.16825991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5802718E+00 (-0.6248095E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1699100 magnetization
Broyden mixing:
rms(total) = 0.98206E-01 rms(broyden)= 0.98127E-01
rms(prec ) = 0.11786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
2.2870 1.0264 1.0264 1.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20885.40978718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38302465
PAW double counting = 18920.96099158 -18776.70472922
entropy T*S EENTRO = 0.03600425
eigenvalues EBANDS = -2253.47055952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58118299 eV
energy without entropy = -383.61718725 energy(sigma->0) = -383.59318441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6129681E-01 (-0.1553189E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1557712 magnetization
Broyden mixing:
rms(total) = 0.74757E-01 rms(broyden)= 0.74700E-01
rms(prec ) = 0.89520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
2.2439 1.3417 1.0149 1.0149 0.8247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20908.19975794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04857203
PAW double counting = 19021.26802586 -18876.97076159
entropy T*S EENTRO = 0.04470540
eigenvalues EBANDS = -2231.33454240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51988619 eV
energy without entropy = -383.56459159 energy(sigma->0) = -383.53478799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1431332E-01 (-0.3405486E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1547825 magnetization
Broyden mixing:
rms(total) = 0.62850E-01 rms(broyden)= 0.62739E-01
rms(prec ) = 0.78307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
2.1687 1.5982 1.1466 1.1466 0.9004 0.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20918.06036907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21313491
PAW double counting = 19000.77268303 -18856.42614517
entropy T*S EENTRO = 0.04454605
eigenvalues EBANDS = -2221.67329507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50557287 eV
energy without entropy = -383.55011891 energy(sigma->0) = -383.52042155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1080774E-01 (-0.1029213E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1564676 magnetization
Broyden mixing:
rms(total) = 0.54571E-01 rms(broyden)= 0.54362E-01
rms(prec ) = 0.67338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
2.3213 2.3213 1.0861 1.0861 0.9320 0.9320 0.3283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20930.45455387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43711947
PAW double counting = 18990.31534999 -18845.92222279
entropy T*S EENTRO = 0.04553941
eigenvalues EBANDS = -2209.53986978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49476513 eV
energy without entropy = -383.54030453 energy(sigma->0) = -383.50994493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1010197E-01 (-0.8892715E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1550116 magnetization
Broyden mixing:
rms(total) = 0.68810E-01 rms(broyden)= 0.68576E-01
rms(prec ) = 0.78507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
2.2910 2.2910 1.1404 1.1404 0.9500 0.9500 0.3023 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20946.11256326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73361365
PAW double counting = 18985.58046590 -18841.14825183
entropy T*S EENTRO = 0.04734405
eigenvalues EBANDS = -2194.20914411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48466316 eV
energy without entropy = -383.53200721 energy(sigma->0) = -383.50044451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.5452324E-02 (-0.5088968E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1529189 magnetization
Broyden mixing:
rms(total) = 0.27785E-01 rms(broyden)= 0.27567E-01
rms(prec ) = 0.37729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.6737 2.6737 1.0727 1.0727 1.0404 1.0404 0.6568 0.3423 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20949.08711274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79191802
PAW double counting = 18990.64122291 -18846.20882408
entropy T*S EENTRO = 0.04703544
eigenvalues EBANDS = -2191.28732282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47921083 eV
energy without entropy = -383.52624627 energy(sigma->0) = -383.49488931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3533547E-02 (-0.8418857E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1513542 magnetization
Broyden mixing:
rms(total) = 0.21517E-01 rms(broyden)= 0.21363E-01
rms(prec ) = 0.28044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
3.1083 2.5325 1.0741 1.0741 1.1136 1.1136 1.0112 0.4658 0.4658 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20961.77864800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97822414
PAW double counting = 18969.55848633 -18825.09870438
entropy T*S EENTRO = 0.04618909
eigenvalues EBANDS = -2178.81216400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48274438 eV
energy without entropy = -383.52893347 energy(sigma->0) = -383.49814074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7863984E-02 (-0.4425470E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1500070 magnetization
Broyden mixing:
rms(total) = 0.14725E-01 rms(broyden)= 0.14684E-01
rms(prec ) = 0.20329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
3.4710 2.5069 1.3861 1.3861 1.0218 1.0218 0.9560 0.9560 0.4774 0.4774
0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20968.42503320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04519962
PAW double counting = 18955.93353998 -18811.46768350
entropy T*S EENTRO = 0.04784839
eigenvalues EBANDS = -2172.24835210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49060837 eV
energy without entropy = -383.53845676 energy(sigma->0) = -383.50655783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1362461E-01 (-0.4054762E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1490786 magnetization
Broyden mixing:
rms(total) = 0.23896E-01 rms(broyden)= 0.23784E-01
rms(prec ) = 0.27463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
4.1018 2.5356 1.9897 1.0763 1.0763 1.2287 1.0439 1.0439 0.9105 0.4469
0.4469 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20976.65643656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10957194
PAW double counting = 18943.92702841 -18799.45880142
entropy T*S EENTRO = 0.05009151
eigenvalues EBANDS = -2164.09955930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50423298 eV
energy without entropy = -383.55432449 energy(sigma->0) = -383.52093015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.9332370E-02 (-0.5657065E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1487266 magnetization
Broyden mixing:
rms(total) = 0.10662E-01 rms(broyden)= 0.10580E-01
rms(prec ) = 0.12637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
4.3653 2.4727 2.3570 1.0883 1.0883 1.1195 1.1195 0.8780 0.8780 0.8665
0.4433 0.4433 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20982.36808508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14211383
PAW double counting = 18936.43348024 -18791.96439376
entropy T*S EENTRO = 0.05246279
eigenvalues EBANDS = -2158.43301582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51356535 eV
energy without entropy = -383.56602814 energy(sigma->0) = -383.53105295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4461221E-02 (-0.1797268E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1489644 magnetization
Broyden mixing:
rms(total) = 0.92352E-02 rms(broyden)= 0.92307E-02
rms(prec ) = 0.10612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
4.5685 2.5015 2.3608 0.9642 0.9642 0.9893 0.9893 1.1009 1.0058 1.0058
0.6910 0.4427 0.4427 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20983.91882514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14572003
PAW double counting = 18938.19529993 -18793.72627767
entropy T*S EENTRO = 0.05223677
eigenvalues EBANDS = -2156.89005295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51802657 eV
energy without entropy = -383.57026335 energy(sigma->0) = -383.53543883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1606237E-02 (-0.5645048E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488711 magnetization
Broyden mixing:
rms(total) = 0.63859E-02 rms(broyden)= 0.63812E-02
rms(prec ) = 0.77865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
4.9877 2.5265 2.3109 1.3350 1.3350 1.0863 1.0863 1.0918 1.0211 0.7514
0.7514 0.6547 0.4440 0.4440 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20984.65515821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14907640
PAW double counting = 18939.07398887 -18794.60411579
entropy T*S EENTRO = 0.05209808
eigenvalues EBANDS = -2156.15939460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51963281 eV
energy without entropy = -383.57173089 energy(sigma->0) = -383.53699883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5299532E-02 (-0.4760739E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1487981 magnetization
Broyden mixing:
rms(total) = 0.32054E-02 rms(broyden)= 0.31986E-02
rms(prec ) = 0.43726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
6.0455 2.7201 2.3446 1.5642 1.5642 1.1759 1.0175 1.0175 0.9161 0.9161
0.8078 0.7335 0.7335 0.4435 0.4435 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20986.10047290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14840039
PAW double counting = 18942.59218672 -18798.12056264
entropy T*S EENTRO = 0.05185895
eigenvalues EBANDS = -2154.72021531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52493234 eV
energy without entropy = -383.57679129 energy(sigma->0) = -383.54221866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5264424E-02 (-0.4413078E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488963 magnetization
Broyden mixing:
rms(total) = 0.40791E-02 rms(broyden)= 0.40708E-02
rms(prec ) = 0.46551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
5.9935 2.7289 2.2720 1.4322 1.4322 1.2665 1.0980 1.0980 0.9848 0.9848
0.9014 0.7339 0.2910 0.4438 0.4438 0.5480 0.5480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20987.57163958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14640015
PAW double counting = 18944.85583718 -18800.38297038
entropy T*S EENTRO = 0.05157935
eigenvalues EBANDS = -2153.25327593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53019676 eV
energy without entropy = -383.58177611 energy(sigma->0) = -383.54738988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5328510E-03 (-0.1303600E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1489266 magnetization
Broyden mixing:
rms(total) = 0.30521E-02 rms(broyden)= 0.30436E-02
rms(prec ) = 0.36633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
6.3909 3.0143 2.3977 1.4078 1.4078 1.0981 1.0981 1.1789 1.0441 1.0441
0.9917 0.9917 0.6908 0.6230 0.6230 0.4439 0.4439 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20987.55872633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14504962
PAW double counting = 18943.80750231 -18799.33468839
entropy T*S EENTRO = 0.05186841
eigenvalues EBANDS = -2153.26560769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53072961 eV
energy without entropy = -383.58259803 energy(sigma->0) = -383.54801909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3161446E-02 (-0.1302805E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488547 magnetization
Broyden mixing:
rms(total) = 0.19308E-02 rms(broyden)= 0.19294E-02
rms(prec ) = 0.23070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
6.9135 3.4071 2.3108 1.7681 1.7681 1.6602 1.0985 1.0985 1.0748 1.0748
0.9624 0.9624 0.7824 0.7824 0.2910 0.4439 0.4439 0.5854 0.5854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20988.08816471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14147406
PAW double counting = 18945.49690907 -18801.02426415
entropy T*S EENTRO = 0.05170998
eigenvalues EBANDS = -2152.73542776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53389106 eV
energy without entropy = -383.58560104 energy(sigma->0) = -383.55112772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2365092E-02 (-0.1560751E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1488563 magnetization
Broyden mixing:
rms(total) = 0.11166E-02 rms(broyden)= 0.11128E-02
rms(prec ) = 0.13551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
7.5945 3.8011 2.3657 2.3657 1.6194 1.6194 0.9747 0.9747 1.0336 1.0336
1.0644 1.0644 1.0443 0.8725 0.7074 0.2910 0.4439 0.4439 0.5940 0.5940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20988.37897433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13723756
PAW double counting = 18945.21588552 -18800.74291180
entropy T*S EENTRO = 0.05181729
eigenvalues EBANDS = -2152.44318284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53625615 eV
energy without entropy = -383.58807345 energy(sigma->0) = -383.55352858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9396478E-03 (-0.4374612E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1488394 magnetization
Broyden mixing:
rms(total) = 0.74418E-03 rms(broyden)= 0.74106E-03
rms(prec ) = 0.90476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5645
7.9263 4.1300 2.4561 2.4561 1.7455 1.7455 1.1005 1.1005 1.1518 1.1518
0.9535 0.9535 1.1142 1.0029 0.7803 0.7238 0.2910 0.4439 0.4439 0.5914
0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20988.57859305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13555255
PAW double counting = 18945.64428144 -18801.17111789
entropy T*S EENTRO = 0.05172401
eigenvalues EBANDS = -2152.24291531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53719580 eV
energy without entropy = -383.58891981 energy(sigma->0) = -383.55443714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.6767237E-03 (-0.3244258E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1488335 magnetization
Broyden mixing:
rms(total) = 0.51188E-03 rms(broyden)= 0.51130E-03
rms(prec ) = 0.58435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
8.1236 4.6308 2.6003 2.6003 1.8427 1.5046 1.5046 1.3014 1.0804 1.0804
0.9453 0.9453 1.0059 1.0059 0.9418 0.2910 0.7199 0.7199 0.5936 0.5936
0.4439 0.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20988.61666262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13423850
PAW double counting = 18945.11242130 -18800.63935742
entropy T*S EENTRO = 0.05178674
eigenvalues EBANDS = -2152.20417146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53787252 eV
energy without entropy = -383.58965926 energy(sigma->0) = -383.55513477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2034665E-03 (-0.8770067E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1488050 magnetization
Broyden mixing:
rms(total) = 0.58452E-03 rms(broyden)= 0.58393E-03
rms(prec ) = 0.64658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5998
8.2870 4.8345 2.6813 2.6813 1.6614 1.6614 1.5819 1.5819 0.9874 0.9874
0.9964 0.9964 1.0120 1.0120 1.0267 0.9188 0.7988 0.7263 0.2910 0.4439
0.4439 0.5923 0.5923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20988.63932694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13428833
PAW double counting = 18945.18566334 -18800.71264389
entropy T*S EENTRO = 0.05180381
eigenvalues EBANDS = -2152.18173308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53807599 eV
energy without entropy = -383.58987980 energy(sigma->0) = -383.55534393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1340371E-03 (-0.7242191E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487786 magnetization
Broyden mixing:
rms(total) = 0.24867E-03 rms(broyden)= 0.24789E-03
rms(prec ) = 0.28553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6182
8.5440 5.1879 2.6811 2.6811 1.9535 1.9535 1.4641 1.4641 0.9772 0.9772
1.0618 1.0618 1.0942 1.1036 1.1036 0.8655 0.8655 0.7175 0.7175 0.2910
0.4439 0.4439 0.5921 0.5921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20988.66315587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13418842
PAW double counting = 18945.20846631 -18800.73544829
entropy T*S EENTRO = 0.05176723
eigenvalues EBANDS = -2152.15790027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53821003 eV
energy without entropy = -383.58997725 energy(sigma->0) = -383.55546577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6140198E-04 (-0.3361778E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487758 magnetization
Broyden mixing:
rms(total) = 0.28223E-03 rms(broyden)= 0.28161E-03
rms(prec ) = 0.30507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
8.5928 5.1499 2.7148 2.7148 1.9408 1.9408 1.4786 1.4786 1.1738 1.1738
1.1328 1.1328 0.9459 0.9459 1.0761 0.8798 0.8798 0.7888 0.7888 0.7073
0.2910 0.4439 0.4439 0.5918 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20988.67871495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13421969
PAW double counting = 18945.24623169 -18800.77323262
entropy T*S EENTRO = 0.05175875
eigenvalues EBANDS = -2152.14240643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53827143 eV
energy without entropy = -383.59003018 energy(sigma->0) = -383.55552435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2856851E-04 (-0.9954182E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1487765 magnetization
Broyden mixing:
rms(total) = 0.20078E-03 rms(broyden)= 0.20056E-03
rms(prec ) = 0.22409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
8.7886 5.7194 3.4450 2.6398 2.2766 2.2766 1.5812 1.5812 1.2924 1.2924
0.9963 0.9963 1.1599 1.1599 0.9418 0.9418 0.9639 0.9411 0.9411 0.7341
0.7341 0.2910 0.4439 0.4439 0.5920 0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20988.68270455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13415699
PAW double counting = 18945.12915916 -18800.65613850
entropy T*S EENTRO = 0.05175617
eigenvalues EBANDS = -2152.13840171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53830000 eV
energy without entropy = -383.59005617 energy(sigma->0) = -383.55555205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4492249E-04 (-0.2161495E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487853 magnetization
Broyden mixing:
rms(total) = 0.10760E-03 rms(broyden)= 0.10743E-03
rms(prec ) = 0.11558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
8.8477 5.8859 3.5809 2.5470 2.3543 1.8997 1.8997 1.3575 1.3575 1.2614
1.2614 0.9848 0.9848 1.0448 1.0448 0.9394 0.9394 0.9642 0.9642 0.8230
0.8230 0.7273 0.2910 0.4439 0.4439 0.5920 0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20988.68257002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13410319
PAW double counting = 18945.04198751 -18800.56893831
entropy T*S EENTRO = 0.05176867
eigenvalues EBANDS = -2152.13856841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53834492 eV
energy without entropy = -383.59011359 energy(sigma->0) = -383.55560115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4214566E-05 (-0.4392688E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1487853 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.38216685
-Hartree energ DENC = -20988.68394291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13416868
PAW double counting = 18945.07055612 -18800.59752674
entropy T*S EENTRO = 0.05177056
eigenvalues EBANDS = -2152.13724730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53834914 eV
energy without entropy = -383.59011970 energy(sigma->0) = -383.55560599
--------------------------------------------------------------------------------------------------------
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 -57.6050 2 -57.5369 3 -57.8917 4 -57.6731 5 -57.5985
6 -58.0127 7 -93.1862 8 -93.4617 9 -93.3280 10 -93.0558
11 -93.0083 12 -93.2119 13 -93.5757 14 -93.2352 15 -93.0281
16 -93.0407 17 -79.4863 18 -79.9462 19 -80.3994 20 -80.1493
21 -79.5359 22 -79.8732 23 -80.4922 24 -80.2755 25 -72.2350
26 -72.4119 27 -72.5562 28 -72.0784 29 -72.3716 30 -72.5270
31 -41.7093 32 -41.6293 33 -43.5399 34 -41.3491 35 -41.2971
36 -41.3758 37 -41.6801 38 -41.7201 39 -41.6631 40 -44.7496
41 -44.5722 42 -40.0881 43 -39.9830 44 -40.0526 45 -40.0461
46 -39.9593 47 -40.0429 48 -43.1183 49 -43.1340 50 -43.2449
51 -43.2589 52 -41.7976 53 -41.7021 54 -43.6102 55 -41.4363
56 -41.3787 57 -41.4495 58 -41.7993 59 -41.8514 60 -41.7837
61 -44.8028 62 -44.7109 63 -40.0190 64 -39.9562 65 -40.0803
66 -40.0322 67 -40.0407 68 -40.0235 69 -43.1038 70 -43.0900
71 -43.2253 72 -43.2334
E-fermi : -5.4035 XC(G=0): -1.0420 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0542 2.00000
2 -24.9119 2.00000
3 -24.4919 2.00000
4 -24.4061 2.00000
5 -24.2294 2.00000
6 -24.2236 2.00000
7 -23.7016 2.00000
8 -23.6959 2.00000
9 -20.7376 2.00000
10 -20.7172 2.00000
11 -20.5523 2.00000
12 -20.5287 2.00000
13 -19.7894 2.00000
14 -19.7340 2.00000
15 -17.3061 2.00000
16 -17.2126 2.00000
17 -16.8171 2.00000
18 -16.7286 2.00000
19 -16.4132 2.00000
20 -16.3490 2.00000
21 -13.7573 2.00000
22 -13.7097 2.00000
23 -13.4314 2.00000
24 -13.3374 2.00000
25 -13.0228 2.00000
26 -12.9405 2.00000
27 -12.5267 2.00000
28 -12.4105 2.00000
29 -12.3844 2.00000
30 -12.3639 2.00000
31 -11.7894 2.00000
32 -11.7795 2.00000
33 -11.6589 2.00000
34 -11.6264 2.00000
35 -11.5320 2.00000
36 -11.4863 2.00000
37 -10.6706 2.00000
38 -10.6659 2.00000
39 -10.2886 2.00000
40 -10.2242 2.00000
41 -10.0175 2.00000
42 -9.9751 2.00000
43 -9.8646 2.00000
44 -9.8510 2.00000
45 -9.7866 2.00000
46 -9.7793 2.00000
47 -9.6894 2.00000
48 -9.6200 2.00000
49 -9.4994 2.00000
50 -9.4692 2.00000
51 -9.3884 2.00000
52 -9.3418 2.00000
53 -9.2503 2.00000
54 -9.2006 2.00000
55 -9.1396 2.00000
56 -9.1133 2.00000
57 -8.8413 2.00000
58 -8.8235 2.00000
59 -8.7479 2.00000
60 -8.6670 2.00000
61 -8.6061 2.00000
62 -8.5162 2.00000
63 -8.2940 2.00000
64 -8.2555 2.00000
65 -8.1833 2.00000
66 -8.1655 2.00000
67 -8.0210 2.00000
68 -7.9924 2.00000
69 -7.8381 2.00000
70 -7.7804 2.00000
71 -7.6781 2.00000
72 -7.6003 2.00000
73 -7.4550 2.00000
74 -7.3730 2.00000
75 -7.2962 2.00000
76 -7.2950 2.00000
77 -7.2210 2.00000
78 -7.0864 2.00000
79 -7.0723 2.00000
80 -7.0498 2.00000
81 -6.8817 2.00000
82 -6.8155 2.00000
83 -6.7363 2.00000
84 -6.6364 2.00000
85 -6.3078 2.00000
86 -6.2229 2.00000
87 -6.0416 2.00006
88 -6.0154 2.00013
89 -5.6294 2.06773
90 -5.6260 2.06640
91 -5.5641 1.98173
92 -5.5339 1.88394
93 -0.9134 -0.00000
94 -0.7135 -0.00000
95 -0.5057 -0.00000
96 -0.4838 -0.00000
97 -0.3098 -0.00000
98 -0.2699 -0.00000
99 -0.0970 -0.00000
100 -0.0429 0.00000
101 0.0606 0.00000
102 0.2008 0.00000
103 0.2262 0.00000
104 0.2556 0.00000
105 0.3006 0.00000
106 0.3528 0.00000
107 0.4069 0.00000
108 0.4245 0.00000
109 0.4837 0.00000
110 0.4962 0.00000
111 0.5217 0.00000
112 0.5789 0.00000
113 0.6011 0.00000
114 0.6745 0.00000
115 0.7012 0.00000
116 0.7132 0.00000
117 0.7343 0.00000
118 0.7861 0.00000
119 0.8133 0.00000
120 0.8281 0.00000
121 0.8578 0.00000
122 0.8815 0.00000
123 0.9142 0.00000
124 0.9263 0.00000
125 0.9996 0.00000
126 1.0237 0.00000
127 1.0560 0.00000
128 1.0630 0.00000
129 1.0807 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 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 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 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 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
7.265 -3.079 0.017 -0.193 -0.116 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.155 0.085 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 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 3043.34039 5492.77736 6114.25200 997.86785 1052.36503 -875.19537
Hartree 5121.19209 7519.37080 8348.11684 768.72166 887.89253 -835.05285
E(xc) -724.05216 -723.58336 -724.07555 0.70856 0.39632 0.01138
Local -10145.03371-14974.76252-16466.93548 -1724.02648 -1926.91012 1722.87623
n-local -63.41871 -63.66224 -66.38494 0.28889 0.71152 1.12192
augment 10.07833 9.32656 11.90912 -2.13194 -0.62274 -0.49720
Kinetic 2734.07080 2716.76088 2758.72628 -41.42175 -13.89236 -13.04233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0602111 -11.0097862 -11.6289839 0.0067909 -0.0598208 0.2217796
in kB -1.9689355 -1.9599589 -2.0701883 0.0012089 -0.0106493 0.0394811
external PRESSURE = -1.9996942 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.870E+02 -.160E+02 0.116E+03 -.856E+02 0.158E+02 -.113E+03 -.138E+01 0.168E+00 -.336E+01 -.677E-04 -.751E-04 0.365E-04
-.276E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.763E+02 0.172E+01 -.245E+01 0.783E+00 -.663E-04 0.247E-04 0.160E-03
-.491E+02 0.116E+02 0.427E+02 0.468E+02 -.979E+01 -.423E+02 0.224E+01 -.180E+01 -.396E+00 -.551E-04 -.465E-04 0.108E-04
-.629E+02 -.888E+01 0.122E+03 0.618E+02 0.740E+01 -.119E+03 0.113E+01 0.148E+01 -.327E+01 -.127E-03 0.176E-04 0.338E-04
0.882E+02 0.403E+02 -.645E+02 -.851E+02 -.404E+02 0.637E+02 -.304E+01 0.116E+00 0.856E+00 -.108E-03 0.187E-04 0.730E-04
0.119E+03 0.876E+02 0.716E+02 -.116E+03 -.874E+02 -.708E+02 -.295E+01 -.217E+00 -.847E+00 -.943E-05 0.143E-03 0.633E-04
0.992E+01 0.212E+02 -.204E+01 -.627E+01 -.214E+02 0.198E+01 -.362E+01 0.165E+00 0.624E-01 -.111E-03 -.124E-03 0.452E-04
0.281E+01 -.244E+02 0.581E+02 -.222E+01 0.211E+02 -.590E+02 -.581E+00 0.335E+01 0.836E+00 -.636E-04 -.765E-04 0.124E-04
0.174E+03 -.127E+03 -.126E+02 -.176E+03 0.129E+03 0.132E+02 0.228E+01 -.206E+01 -.580E+00 -.716E-04 -.347E-03 0.104E-03
0.910E+02 0.758E+02 -.134E+03 -.914E+02 -.767E+02 0.136E+03 0.374E+00 0.878E+00 -.223E+01 0.361E-03 0.419E-04 -.258E-03
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0.381E+01 0.359E+02 0.686E+01 -.605E+01 -.382E+02 -.711E+01 0.226E+01 0.234E+01 0.240E+00 -.211E-03 -.481E-04 -.157E-05
0.143E+02 0.504E+02 0.763E+02 -.168E+02 -.484E+02 -.773E+02 0.247E+01 -.200E+01 0.931E+00 0.240E-04 0.952E-04 -.640E-05
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-.960E+01 -.175E+03 0.179E+02 0.888E+01 0.176E+03 -.191E+02 0.798E+00 -.154E+01 0.889E+00 -.290E-03 0.694E-04 -.498E-03
0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.150E+01 -.286E+02 -.431E-04 -.317E-03 0.421E-04
0.143E+03 -.405E+01 0.483E+02 -.142E+03 -.581E+01 -.593E+02 -.110E+01 0.986E+01 0.111E+02 -.151E-03 -.125E-03 0.161E-03
-.146E+02 -.250E+03 -.160E+03 -.146E+02 0.242E+03 0.178E+03 0.292E+02 0.790E+01 -.172E+02 0.245E-04 -.245E-03 0.473E-04
0.765E+02 -.231E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.355E+02 -.118E+02 0.709E+01 -.102E-04 -.337E-03 0.899E-04
-.219E+03 0.142E+03 -.254E+03 0.237E+03 -.125E+03 0.283E+03 -.180E+02 -.173E+02 -.290E+02 -.274E-03 -.363E-04 0.564E-04
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-.929E+02 0.252E+03 -.141E+03 0.975E+02 -.227E+03 0.166E+03 -.458E+01 -.246E+02 -.251E+02 -.119E-03 0.192E-03 0.804E-04
-.202E+03 0.182E+03 0.204E+03 0.235E+03 -.192E+03 -.190E+03 -.333E+02 0.105E+02 -.143E+02 -.495E-04 0.156E-03 0.286E-03
0.128E+03 0.631E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.341E+00 0.155E+01 -.649E+00 -.489E-04 0.628E-04 0.829E-05
0.102E+03 0.132E+03 0.161E+03 -.996E+02 -.147E+03 -.159E+03 -.237E+01 0.151E+02 -.265E+01 -.400E-04 0.128E-03 0.162E-03
0.207E+03 -.309E+02 -.701E+02 -.207E+03 0.213E+02 0.794E+02 -.297E+00 0.960E+01 -.934E+01 0.293E-03 -.604E-04 -.171E-03
-.108E+03 -.943E+02 -.410E+02 0.109E+03 0.951E+02 0.409E+02 -.572E+00 -.850E+00 0.275E+00 -.397E-03 -.201E-03 0.898E-05
-.816E+02 -.126E+03 0.177E+03 0.736E+02 0.140E+03 -.177E+03 0.793E+01 -.137E+02 0.164E-01 -.327E-03 0.189E-04 -.199E-03
-.172E+03 -.920E+02 -.125E+03 0.162E+03 0.958E+02 0.136E+03 0.103E+02 -.372E+01 -.106E+02 -.593E-04 -.852E-04 -.121E-03
0.195E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.118E+00 0.384E+01 0.360E+01 -.102E-04 0.450E-06 0.190E-05
0.650E+02 -.536E+02 0.447E+02 -.686E+02 0.572E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.454E-05 -.463E-04 0.121E-04
-.394E+02 -.849E+02 -.285E+02 0.453E+02 0.903E+02 0.271E+02 -.581E+01 -.539E+01 0.144E+01 0.264E-04 -.157E-04 0.100E-04
0.209E+01 0.715E+02 0.270E+02 -.257E+01 -.756E+02 -.305E+02 0.482E+00 0.404E+01 0.351E+01 -.126E-04 0.318E-04 0.444E-04
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.454E+02 0.767E+02 0.185E+01 0.179E+01 -.474E+01 -.996E-05 0.968E-05 0.373E-04
-.536E+02 0.151E+02 -.304E+02 0.588E+02 -.140E+02 0.310E+02 -.522E+01 -.102E+01 -.651E+00 -.168E-04 -.193E-05 0.423E-04
-.518E+02 -.340E+02 0.769E+01 0.565E+02 0.367E+02 -.773E+01 -.469E+01 -.261E+01 0.345E-01 0.252E-04 0.151E-04 -.724E-07
-.299E+00 0.333E+02 0.646E+02 0.124E+00 -.363E+02 -.691E+02 0.173E+00 0.300E+01 0.443E+01 -.115E-04 -.473E-04 -.784E-04
-.985E+01 0.346E+02 -.417E+02 0.100E+02 -.379E+02 0.460E+02 -.193E+00 0.338E+01 -.422E+01 -.519E-05 -.441E-04 0.718E-04
-.734E+02 -.912E+02 -.357E+02 0.798E+02 0.964E+02 0.372E+02 -.637E+01 -.510E+01 -.151E+01 0.210E-04 -.239E-04 0.238E-04
-.734E+02 -.477E+02 0.711E+02 0.805E+02 0.493E+02 -.750E+02 -.715E+01 -.163E+01 0.387E+01 -.882E-05 -.699E-04 0.218E-04
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.311E+00 -.193E+01 -.241E+01 0.855E-05 -.662E-04 -.489E-05
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 0.959E-05 -.540E-04 0.363E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.535E+02 0.236E+02 0.818E+00 0.299E+01 -.289E+00 0.732E-04 0.704E-04 -.326E-04
0.210E+01 -.336E+01 -.554E+02 -.656E+00 0.435E+01 0.580E+02 -.144E+01 -.987E+00 -.256E+01 0.524E-04 -.136E-04 -.437E-04
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0.394E+02 0.564E+02 -.507E+01 -.414E+02 -.586E+02 0.570E+01 0.205E+01 0.225E+01 -.631E+00 0.370E-04 0.702E-04 0.147E-04
-.353E+02 -.109E+02 0.613E+02 0.410E+02 0.142E+02 -.643E+02 -.566E+01 -.329E+01 0.300E+01 0.402E-04 0.566E-04 -.296E-05
0.832E+02 0.124E+01 0.624E+02 -.892E+02 0.160E+00 -.660E+02 0.603E+01 -.139E+01 0.365E+01 -.552E-04 0.432E-04 0.155E-05
0.333E+02 -.777E+02 -.371E+02 -.334E+02 0.845E+02 0.397E+02 0.657E-01 -.674E+01 -.262E+01 0.415E-04 -.464E-05 -.284E-04
0.833E+02 0.415E+01 0.468E+02 -.881E+02 -.504E+01 -.521E+02 0.487E+01 0.896E+00 0.523E+01 0.237E-04 0.953E-06 -.533E-04
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.329E+01 -.270E-04 0.961E-05 0.161E-04
-.824E+02 -.492E+01 0.437E+02 0.874E+02 0.543E+01 -.451E+02 -.506E+01 -.516E+00 0.143E+01 -.657E-04 -.877E-06 0.183E-04
-.310E+02 0.101E+03 -.195E+02 0.307E+02 -.109E+03 0.175E+02 0.269E+00 0.780E+01 0.200E+01 -.334E-04 -.319E-04 0.788E-05
0.412E+02 -.194E+02 0.294E+02 -.441E+02 0.227E+02 -.326E+02 0.283E+01 -.325E+01 0.324E+01 -.236E-04 0.604E-05 0.918E-05
0.149E+02 -.948E+01 -.736E+02 -.151E+02 0.116E+02 0.786E+02 0.199E+00 -.210E+01 -.496E+01 -.372E-04 -.208E-06 0.297E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.653E+02 0.203E+02 0.249E+01 0.474E+01 -.227E+00 -.927E-05 0.241E-04 0.271E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.338E+00 -.181E-05 0.187E-04 0.164E-04
0.365E+02 -.808E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.234E+01 0.459E+01 -.151E-04 0.546E-04 -.147E-04
0.586E+02 0.241E+01 -.243E+02 -.616E+02 -.191E+00 0.282E+02 0.304E+01 -.222E+01 -.386E+01 -.143E-04 0.496E-04 0.379E-04
-.217E+02 0.126E+03 -.138E+02 0.225E+02 -.134E+03 0.137E+02 -.809E+00 0.825E+01 0.893E-01 -.129E-04 0.223E-05 0.275E-04
0.162E+02 0.297E+02 0.111E+03 -.194E+02 -.305E+02 -.118E+03 0.317E+01 0.800E+00 0.764E+01 0.198E-04 0.312E-04 0.959E-04
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.654E-05 -.686E-04 0.192E-04
-.689E+02 0.217E+01 0.334E+02 0.708E+02 -.219E+01 -.358E+02 -.197E+01 0.118E-01 0.237E+01 -.935E-05 -.208E-04 -.316E-04
0.115E+02 -.508E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.169E+01 -.254E+01 -.264E+00 -.107E-03 0.211E-04 0.151E-04
0.198E+01 0.145E+02 -.518E+02 -.300E+01 -.167E+02 0.537E+02 0.104E+01 0.219E+01 -.194E+01 -.104E-03 -.563E-04 0.240E-04
0.254E+02 -.327E+02 0.133E+01 -.284E+02 0.326E+02 -.109E+01 0.299E+01 0.156E-01 -.222E+00 -.799E-04 -.108E-04 -.321E-04
-.229E+02 -.640E+02 0.745E+00 0.239E+02 0.668E+02 -.202E+00 -.103E+01 -.285E+01 -.521E+00 -.395E-04 0.193E-04 -.328E-04
0.198E+02 0.336E+02 0.655E+02 -.233E+02 -.389E+02 -.687E+02 0.351E+01 0.534E+01 0.321E+01 -.279E-06 0.720E-04 0.215E-04
-.889E+02 -.243E+02 0.531E+02 0.955E+02 0.249E+02 -.557E+02 -.664E+01 -.575E+00 0.261E+01 -.154E-03 -.298E-04 0.236E-04
-.781E+02 0.419E+02 -.379E+02 0.826E+02 -.472E+02 0.399E+02 -.452E+01 0.525E+01 -.200E+01 0.918E-04 -.116E-03 0.370E-04
-.670E+02 -.726E+02 0.138E+02 0.706E+02 0.783E+02 -.166E+02 -.357E+01 -.558E+01 0.280E+01 0.681E-04 0.102E-03 -.453E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.226E+02 0.916E+02 -.355E-12 0.284E-13 -.533E-13 0.429E+02 -.226E+02 -.916E+02 -.322E-02 -.147E-02 0.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58918 11.00486 6.33254 -0.006611 -0.001967 0.002957
10.96673 8.82526 8.52970 -0.004823 0.000724 0.000880
13.71676 10.69765 6.17540 0.003384 -0.000510 -0.002886
17.67030 6.64814 4.64579 -0.000308 -0.005861 -0.003664
15.75029 7.49147 6.95005 0.000502 -0.007618 0.003109
15.36493 4.65412 4.02259 -0.005798 -0.002705 -0.001019
10.01721 10.34445 7.99872 0.029747 0.014947 -0.005915
12.24541 11.84952 6.26909 0.007774 -0.004726 -0.004756
6.86021 10.01719 8.33853 0.013078 0.024622 -0.015405
5.18948 8.35716 10.18645 0.000879 -0.015338 0.021926
6.73806 7.04287 7.84975 0.013710 -0.015581 0.008315
17.52722 7.31820 6.40119 0.018642 0.015585 -0.007449
17.19146 4.86677 4.37584 -0.003712 0.004139 0.009380
19.51861 9.71574 6.90537 -0.015297 0.020135 -0.014104
19.24819 11.89150 8.96606 -0.235057 -0.086530 -0.075364
18.33439 12.41108 6.12907 0.075781 -0.012043 -0.271008
10.11529 11.55033 9.12737 -0.008387 -0.008398 0.002246
8.42969 9.90649 7.87878 -0.010036 -0.006513 0.001509
12.29478 12.73465 7.69662 -0.009278 0.003130 0.009940
12.25500 12.86786 4.95275 -0.011492 0.009316 0.008617
18.38755 6.33786 7.42124 0.005480 -0.013464 -0.002384
18.20574 8.82019 6.47519 -0.002750 -0.019146 0.008870
17.64701 4.09393 5.79069 -0.004668 -0.006082 0.005174
18.08183 4.12547 3.17853 0.001893 -0.009625 -0.010963
6.27127 8.44271 8.80974 -0.005253 0.004385 -0.000999
6.77486 7.29239 6.14662 -0.011349 0.008839 -0.001379
3.76401 9.32384 10.08031 0.004066 -0.002324 -0.010304
19.05219 11.33665 7.31025 0.059896 0.010159 0.135811
18.66820 12.02709 4.47959 -0.049071 -0.005770 0.073260
20.83063 12.28670 9.51190 0.088473 0.030237 0.013394
10.57556 10.19618 5.58199 0.005367 0.000485 0.001628
9.84050 11.74736 6.00256 -0.005255 -0.001763 0.000201
10.82840 12.19332 8.93129 0.005835 0.003238 -0.002946
10.86676 8.00545 7.80208 0.000518 -0.002283 0.001423
10.58656 8.46401 9.49714 0.002272 -0.003207 0.005020
12.03817 9.04489 8.65358 -0.003824 -0.001220 -0.000047
14.67117 11.24893 6.16454 -0.002934 0.005386 0.000223
13.67441 10.08464 5.26148 -0.002672 0.006941 -0.000724
13.74538 10.01423 7.03668 -0.010387 0.010838 0.001777
13.05097 13.32254 7.85043 0.003296 0.006345 0.001193
13.10569 13.04170 4.52115 0.004629 0.003825 -0.003812
6.68701 10.93045 9.50824 -0.001609 -0.001912 0.004292
6.09503 10.54861 7.17263 -0.002133 -0.002840 0.002857
4.80336 6.92249 10.30984 0.000380 0.010659 -0.001187
5.88085 8.84323 11.41558 0.002627 0.003294 -0.008673
8.11568 6.60909 8.22371 -0.001726 0.001365 -0.001612
5.74458 5.97462 8.15503 -0.004425 0.000391 -0.003406
7.56855 7.77040 5.72713 0.005277 0.003715 -0.007245
5.92048 7.50402 5.63641 -0.002846 0.005675 -0.006801
3.75884 10.27571 10.43656 -0.001432 0.007085 -0.002290
3.08423 9.20374 9.33349 -0.000564 0.006674 0.005359
17.08789 7.28349 3.95632 0.002961 0.001757 0.004597
18.73011 6.75105 4.35187 -0.000804 0.001148 0.001541
18.33942 5.39526 7.15818 0.003147 0.003805 0.003025
15.17813 8.15060 6.28132 0.003695 -0.001823 -0.011100
15.71266 7.92247 7.96197 0.000300 -0.003470 0.006661
15.24583 6.51416 6.98528 -0.001064 -0.014916 0.002248
15.08546 3.59187 3.95311 0.004922 -0.005041 0.002065
15.08710 5.13719 3.07226 -0.006695 -0.000120 -0.002587
14.75246 5.11180 4.81397 0.000777 -0.001790 0.005054
17.73138 3.12731 5.75702 0.004818 0.006336 -0.003839
17.68699 4.04636 2.29695 0.000971 0.001390 -0.000255
20.17907 9.14126 8.11565 0.002404 -0.001799 0.000187
20.46950 9.70887 5.75561 0.006557 -0.006615 -0.003021
18.42156 13.13300 9.06609 0.024740 -0.006688 0.000304
18.75632 10.83172 9.89177 0.019545 0.011749 0.003544
16.84262 12.39551 6.24035 -0.018069 0.004566 0.020659
18.84534 13.78831 6.39632 -0.004788 -0.008173 0.021993
18.17690 11.25633 4.03038 0.019457 0.034773 0.036382
19.61741 12.09671 4.11676 -0.040467 -0.003354 0.029509
21.47148 11.54376 9.77881 0.026566 -0.026532 0.019199
21.33862 13.06775 9.10401 0.021221 0.030090 0.000814
-----------------------------------------------------------------------------------
total drift: 0.000344 0.019732 -0.008750
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5383491351 eV
energy without entropy= -383.5901196953 energy(sigma->0) = -383.55560599
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.334 1.959
8 0.672 0.960 0.317 1.949
9 0.675 0.965 0.273 1.912
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.959 0.334 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.273 1.913
15 0.678 0.983 0.238 1.899
16 0.679 0.977 0.239 1.895
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 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 2.237 0.014 3.213
28 0.974 2.200 0.006 3.179
29 0.962 2.236 0.014 3.211
30 0.965 2.235 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 0.161 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 0.155 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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 302.221
User time (sec): 297.470
System time (sec): 4.751
Elapsed time (sec): 302.389
Maximum memory used (kb): 2930348.
Average memory used (kb): N/A
Minor page faults: 258116
Major page faults: 0
Voluntary context switches: 4839