./iterations/neb0_image07_iter5_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:17:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.639 0.482- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.547 0.582 0.485- 55 1.08 56 1.10 57 1.12 12 1.85
6 0.592 0.777 0.482- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.363 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.474 0.365- 45 1.48 44 1.51 27 1.71 25 1.73
11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.88
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.285 0.523 0.191- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.98 12 1.66
22 0.622 0.501 0.458- 12 1.64 14 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.767 0.453- 62 0.97 13 1.67
25 0.398 0.476 0.407- 10 1.73 9 1.75 11 1.76
26 0.349 0.459 0.575- 49 1.02 48 1.02 11 1.72
27 0.473 0.553 0.370- 51 1.03 50 1.03 10 1.71
28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76
29 0.598 0.386 0.642- 70 1.02 69 1.02 16 1.73
30 0.603 0.259 0.323- 71 1.02 72 1.02 15 1.72
31 0.206 0.498 0.389- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.255- 2 1.10
36 0.243 0.379 0.237- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.294- 3 1.10
39 0.162 0.415 0.208- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.559 0.275- 9 1.49
43 0.362 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.51
45 0.455 0.457 0.269- 10 1.48
46 0.346 0.372 0.449- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.569 0.326- 27 1.03
51 0.479 0.576 0.430- 27 1.03
52 0.638 0.641 0.555- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.613 0.626 0.302- 21 0.98
55 0.546 0.572 0.556- 5 1.08
56 0.525 0.545 0.453- 5 1.10
57 0.531 0.632 0.472- 5 1.12
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.555- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.643 0.753 0.289- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.334- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.628 0.270 0.278- 30 1.02
72 0.613 0.221 0.364- 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)
0.218047040 0.526326690 0.330874880
0.270032780 0.396168980 0.281993880
0.139836070 0.455112640 0.232124950
0.642175800 0.639468130 0.481739290
0.546709180 0.581906360 0.484822610
0.592192400 0.776599540 0.481689840
0.272018500 0.489360470 0.289082380
0.171369930 0.534845670 0.249882120
0.363472670 0.538478070 0.365086810
0.452083580 0.473865180 0.365245630
0.377732400 0.421540940 0.489744260
0.602772920 0.575728870 0.434393530
0.639793470 0.726137760 0.437021500
0.632878730 0.422910380 0.430217830
0.568187970 0.321315890 0.359806860
0.562742640 0.367503990 0.554232080
0.284612680 0.522507690 0.191253740
0.311976670 0.509660620 0.359996390
0.195867200 0.560674880 0.155583520
0.136021940 0.595945090 0.276769280
0.600218240 0.583906960 0.324205940
0.622310810 0.501021700 0.458187990
0.635425130 0.715359520 0.326479570
0.687363560 0.767487220 0.452633080
0.398281760 0.475628750 0.406681610
0.348716570 0.459205510 0.574895550
0.472967500 0.553493840 0.369982320
0.587661430 0.370983160 0.448794900
0.598276150 0.386330090 0.641936770
0.603031390 0.258986020 0.322596290
0.206462190 0.497718730 0.389347990
0.225901110 0.577147740 0.355051270
0.259066900 0.542544390 0.160521390
0.264885320 0.373201020 0.347869520
0.301763930 0.377151880 0.255233780
0.243267370 0.379053950 0.237317540
0.113318990 0.461280850 0.182068130
0.124303020 0.437347300 0.294302630
0.162250080 0.415304250 0.208496950
0.177390140 0.583737770 0.112373730
0.107651870 0.583612650 0.302845250
0.379848990 0.558521430 0.275206310
0.362332680 0.597386360 0.426143420
0.476695630 0.421828750 0.418451500
0.454794650 0.456704630 0.269091020
0.346346310 0.372261290 0.449244280
0.417303820 0.387181930 0.528792500
0.317100110 0.475718350 0.563986120
0.364700390 0.489607720 0.618901150
0.497396250 0.568801180 0.326043680
0.479183560 0.576228250 0.430273640
0.637981620 0.641023920 0.554880010
0.676203580 0.620715680 0.469371730
0.612675430 0.626341740 0.302423980
0.545906460 0.571985800 0.555538050
0.525272710 0.544564550 0.452749660
0.531248970 0.631796230 0.472247810
0.591431850 0.827015180 0.452302050
0.594243280 0.782110130 0.554628840
0.560112390 0.752430570 0.466486400
0.643489930 0.752779360 0.288542580
0.687732760 0.802540200 0.497248790
0.644494710 0.417994570 0.333558450
0.672136830 0.402680420 0.485110000
0.526289450 0.289650270 0.392791400
0.559885980 0.364529500 0.280321110
0.525809570 0.416918630 0.561278350
0.545748450 0.298125530 0.566697330
0.604730780 0.434936240 0.656878650
0.625212750 0.357150670 0.655022500
0.627698940 0.270005920 0.278396510
0.612630980 0.221206850 0.363816750
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)
0.21804704 0.52632669 0.33087488
0.27003278 0.39616898 0.28199388
0.13983607 0.45511264 0.23212495
0.64217580 0.63946813 0.48173929
0.54670918 0.58190636 0.48482261
0.59219240 0.77659954 0.48168984
0.27201850 0.48936047 0.28908238
0.17136993 0.53484567 0.24988212
0.36347267 0.53847807 0.36508681
0.45208358 0.47386518 0.36524563
0.37773240 0.42154094 0.48974426
0.60277292 0.57572887 0.43439353
0.63979347 0.72613776 0.43702150
0.63287873 0.42291038 0.43021783
0.56818797 0.32131589 0.35980686
0.56274264 0.36750399 0.55423208
0.28461268 0.52250769 0.19125374
0.31197667 0.50966062 0.35999639
0.19586720 0.56067488 0.15558352
0.13602194 0.59594509 0.27676928
0.60021824 0.58390696 0.32420594
0.62231081 0.50102170 0.45818799
0.63542513 0.71535952 0.32647957
0.68736356 0.76748722 0.45263308
0.39828176 0.47562875 0.40668161
0.34871657 0.45920551 0.57489555
0.47296750 0.55349384 0.36998232
0.58766143 0.37098316 0.44879490
0.59827615 0.38633009 0.64193677
0.60303139 0.25898602 0.32259629
0.20646219 0.49771873 0.38934799
0.22590111 0.57714774 0.35505127
0.25906690 0.54254439 0.16052139
0.26488532 0.37320102 0.34786952
0.30176393 0.37715188 0.25523378
0.24326737 0.37905395 0.23731754
0.11331899 0.46128085 0.18206813
0.12430302 0.43734730 0.29430263
0.16225008 0.41530425 0.20849695
0.17739014 0.58373777 0.11237373
0.10765187 0.58361265 0.30284525
0.37984899 0.55852143 0.27520631
0.36233268 0.59738636 0.42614342
0.47669563 0.42182875 0.41845150
0.45479465 0.45670463 0.26909102
0.34634631 0.37226129 0.44924428
0.41730382 0.38718193 0.52879250
0.31710011 0.47571835 0.56398612
0.36470039 0.48960772 0.61890115
0.49739625 0.56880118 0.32604368
0.47918356 0.57622825 0.43027364
0.63798162 0.64102392 0.55488001
0.67620358 0.62071568 0.46937173
0.61267543 0.62634174 0.30242398
0.54590646 0.57198580 0.55553805
0.52527271 0.54456455 0.45274966
0.53124897 0.63179623 0.47224781
0.59143185 0.82701518 0.45230205
0.59424328 0.78211013 0.55462884
0.56011239 0.75243057 0.46648640
0.64348993 0.75277936 0.28854258
0.68773276 0.80254020 0.49724879
0.64449471 0.41799457 0.33355845
0.67213683 0.40268042 0.48511000
0.52628945 0.28965027 0.39279140
0.55988598 0.36452950 0.28032111
0.52580957 0.41691863 0.56127835
0.54574845 0.29812553 0.56669733
0.60473078 0.43493624 0.65687865
0.62521275 0.35715067 0.65502250
0.62769894 0.27000592 0.27839651
0.61263098 0.22120685 0.36381675
position of ions in cartesian coordinates (Angst):
6.54141120 10.52653380 4.96312320
8.10098340 7.92337960 4.22990820
4.19508210 9.10225280 3.48187425
19.26527400 12.78936260 7.22608935
16.40127540 11.63812720 7.27233915
17.76577200 15.53199080 7.22534760
8.16055500 9.78720940 4.33623570
5.14109790 10.69691340 3.74823180
10.90418010 10.76956140 5.47630215
13.56250740 9.47730360 5.47868445
11.33197200 8.43081880 7.34616390
18.08318760 11.51457740 6.51590295
19.19380410 14.52275520 6.55532250
18.98636190 8.45820760 6.45326745
17.04563910 6.42631780 5.39710290
16.88227920 7.35007980 8.31348120
8.53838040 10.45015380 2.86880610
9.35930010 10.19321240 5.39994585
5.87601600 11.21349760 2.33375280
4.08065820 11.91890180 4.15153920
18.00654720 11.67813920 4.86308910
18.66932430 10.02043400 6.87281985
19.06275390 14.30719040 4.89719355
20.62090680 15.34974440 6.78949620
11.94845280 9.51257500 6.10022415
10.46149710 9.18411020 8.62343325
14.18902500 11.06987680 5.54973480
17.62984290 7.41966320 6.73192350
17.94828450 7.72660180 9.62905155
18.09094170 5.17972040 4.83894435
6.19386570 9.95437460 5.84021985
6.77703330 11.54295480 5.32576905
7.77200700 10.85088780 2.40782085
7.94655960 7.46402040 5.21804280
9.05291790 7.54303760 3.82850670
7.29802110 7.58107900 3.55976310
3.39956970 9.22561700 2.73102195
3.72909060 8.74694600 4.41453945
4.86750240 8.30608500 3.12745425
5.32170420 11.67475540 1.68560595
3.22955610 11.67225300 4.54267875
11.39546970 11.17042860 4.12809465
10.86998040 11.94772720 6.39215130
14.30086890 8.43657500 6.27677250
13.64383950 9.13409260 4.03636530
10.39038930 7.44522580 6.73866420
12.51911460 7.74363860 7.93188750
9.51300330 9.51436700 8.45979180
10.94101170 9.79215440 9.28351725
14.92188750 11.37602360 4.89065520
14.37550680 11.52456500 6.45410460
19.13944860 12.82047840 8.32320015
20.28610740 12.41431360 7.04057595
18.38026290 12.52683480 4.53635970
16.37719380 11.43971600 8.33307075
15.75818130 10.89129100 6.79124490
15.93746910 12.63592460 7.08371715
17.74295550 16.54030360 6.78453075
17.82729840 15.64220260 8.31943260
16.80337170 15.04861140 6.99729600
19.30469790 15.05558720 4.32813870
20.63198280 16.05080400 7.45873185
19.33484130 8.35989140 5.00337675
20.16410490 8.05360840 7.27665000
15.78868350 5.79300540 5.89187100
16.79657940 7.29059000 4.20481665
15.77428710 8.33837260 8.41917525
16.37245350 5.96251060 8.50045995
18.14192340 8.69872480 9.85317975
18.75638250 7.14301340 9.82533750
18.83096820 5.40011840 4.17594765
18.37892940 4.42413700 5.45725125
--------------------------------------------------------------------------------------------------------
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 563033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2400
Maximum index for augmentation-charges 1420 (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 : 330
total energy-change (2. order) : 0.1451777E+04 (-0.4423789E+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 = 15098.34437449
-Hartree energ DENC = -20613.60449004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48152409
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03946468
eigenvalues EBANDS = -1103.25501172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.77688433 eV
energy without entropy = 1451.81634900 energy(sigma->0) = 1451.79003922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222376E+04 (-0.1146904E+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 = 15098.34437449
-Hartree energ DENC = -20613.60449004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48152409
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05738311
eigenvalues EBANDS = -2325.72760932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.40113451 eV
energy without entropy = 229.34375141 energy(sigma->0) = 229.38200681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5900637E+03 (-0.5867044E+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 = 15098.34437449
-Hartree energ DENC = -20613.60449004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48152409
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04162753
eigenvalues EBANDS = -2915.77557470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.66258644 eV
energy without entropy = -360.70421397 energy(sigma->0) = -360.67646229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7199028E+02 (-0.7170930E+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 = 15098.34437449
-Hartree energ DENC = -20613.60449004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48152409
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04020717
eigenvalues EBANDS = -2987.76443773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.65286983 eV
energy without entropy = -432.69307700 energy(sigma->0) = -432.66627222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1627934E+01 (-0.1625168E+01)
number of electron 183.9999943 magnetization
augmentation part 8.2777671 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42588E+01
rms(prec ) = 0.44205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -20613.60449004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48152409
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04047453
eigenvalues EBANDS = -2989.39263898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.28080373 eV
energy without entropy = -434.32127826 energy(sigma->0) = -434.29429524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4571845E+02 (-0.1467539E+02)
number of electron 183.9999947 magnetization
augmentation part 6.3874346 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21041.11722789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.66052931
PAW double counting = 10135.75891324 -9990.26321436
entropy T*S EENTRO = 0.05293573
eigenvalues EBANDS = -2536.24036716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.56235104 eV
energy without entropy = -388.61528677 energy(sigma->0) = -388.57999628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3461204E+01 (-0.1324966E+01)
number of electron 183.9999947 magnetization
augmentation part 6.0998301 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21184.67667356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.82413854
PAW double counting = 15053.40769151 -14908.64167078
entropy T*S EENTRO = 0.03922763
eigenvalues EBANDS = -2396.63994033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.10114690 eV
energy without entropy = -385.14037453 energy(sigma->0) = -385.11422278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1427401E+01 (-0.2381519E+00)
number of electron 183.9999946 magnetization
augmentation part 6.1929228 magnetization
Broyden mixing:
rms(total) = 0.43498E+00 rms(broyden)= 0.43490E+00
rms(prec ) = 0.45445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
2.2373 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21258.85023838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.80262696
PAW double counting = 17300.07321261 -17155.52359147
entropy T*S EENTRO = 0.03884668
eigenvalues EBANDS = -2324.80068240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67374591 eV
energy without entropy = -383.71259259 energy(sigma->0) = -383.68669480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5510833E+00 (-0.1174715E+00)
number of electron 183.9999946 magnetization
augmentation part 6.1682294 magnetization
Broyden mixing:
rms(total) = 0.12082E+00 rms(broyden)= 0.12071E+00
rms(prec ) = 0.13972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
2.2932 1.1175 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21340.27117267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81114495
PAW double counting = 18939.86877430 -18795.61633720
entropy T*S EENTRO = 0.03388025
eigenvalues EBANDS = -2246.53503229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12266256 eV
energy without entropy = -383.15654282 energy(sigma->0) = -383.13395598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6961292E-01 (-0.2049394E-01)
number of electron 183.9999946 magnetization
augmentation part 6.1567037 magnetization
Broyden mixing:
rms(total) = 0.86604E-01 rms(broyden)= 0.86520E-01
rms(prec ) = 0.10295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
2.2846 1.2253 0.9086 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21361.31443645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41556647
PAW double counting = 19055.45788429 -18911.18290949
entropy T*S EENTRO = 0.04381186
eigenvalues EBANDS = -2226.05904641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05304964 eV
energy without entropy = -383.09686150 energy(sigma->0) = -383.06765360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2457798E-01 (-0.6310196E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1522602 magnetization
Broyden mixing:
rms(total) = 0.87583E-01 rms(broyden)= 0.87422E-01
rms(prec ) = 0.10338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
2.2282 1.4218 1.1100 1.1100 0.9026 0.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21372.59175308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63147760
PAW double counting = 19061.02731256 -18916.71400479
entropy T*S EENTRO = 0.04879281
eigenvalues EBANDS = -2215.01637685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02847166 eV
energy without entropy = -383.07726448 energy(sigma->0) = -383.04473593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2362553E-01 (-0.9573301E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1553278 magnetization
Broyden mixing:
rms(total) = 0.53221E-01 rms(broyden)= 0.52987E-01
rms(prec ) = 0.68345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
2.0993 1.9236 1.1821 1.1821 0.8917 0.8917 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21384.50598515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80992667
PAW double counting = 19045.09929370 -18900.74326865
entropy T*S EENTRO = 0.05385463
eigenvalues EBANDS = -2203.30474742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00484613 eV
energy without entropy = -383.05870076 energy(sigma->0) = -383.02279768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9860236E-02 (-0.2552866E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1516550 magnetization
Broyden mixing:
rms(total) = 0.88206E-01 rms(broyden)= 0.87970E-01
rms(prec ) = 0.99961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.1790 2.1790 1.0496 1.0496 1.0090 1.0090 0.3821 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21400.66537808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09924102
PAW double counting = 19045.90286021 -18901.51294251
entropy T*S EENTRO = 0.05039205
eigenvalues EBANDS = -2187.45523867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99498590 eV
energy without entropy = -383.04537795 energy(sigma->0) = -383.01178325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8827317E-02 (-0.9857643E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1510204 magnetization
Broyden mixing:
rms(total) = 0.30797E-01 rms(broyden)= 0.30342E-01
rms(prec ) = 0.42047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
2.4129 2.4129 1.1498 1.1498 1.0552 1.0552 0.8795 0.3601 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21406.44391221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18649286
PAW double counting = 19038.21737401 -18893.81776480
entropy T*S EENTRO = 0.05198096
eigenvalues EBANDS = -2181.76640949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98615858 eV
energy without entropy = -383.03813954 energy(sigma->0) = -383.00348557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3841430E-02 (-0.3107944E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1484219 magnetization
Broyden mixing:
rms(total) = 0.40650E-01 rms(broyden)= 0.40556E-01
rms(prec ) = 0.47382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
2.7499 2.7499 1.0919 1.0919 1.0969 1.0969 0.8909 0.3808 0.3808 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21421.38593668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38594960
PAW double counting = 19017.06048503 -18872.63763125
entropy T*S EENTRO = 0.05259015
eigenvalues EBANDS = -2167.05153694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99000001 eV
energy without entropy = -383.04259016 energy(sigma->0) = -383.00753006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2955780E-02 (-0.5735677E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1475677 magnetization
Broyden mixing:
rms(total) = 0.15043E-01 rms(broyden)= 0.14971E-01
rms(prec ) = 0.21461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
3.1600 2.5020 1.0747 1.0747 1.1775 1.1775 0.9924 0.9924 0.3785 0.3785
0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21429.26202834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48222189
PAW double counting = 19001.47532191 -18857.03475654
entropy T*S EENTRO = 0.05062834
eigenvalues EBANDS = -2159.28451158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98704423 eV
energy without entropy = -383.03767257 energy(sigma->0) = -383.00392034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8958301E-02 (-0.5795419E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1471106 magnetization
Broyden mixing:
rms(total) = 0.21629E-01 rms(broyden)= 0.21560E-01
rms(prec ) = 0.25774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
3.7917 2.4473 1.7060 1.0259 1.0259 1.1397 1.1397 0.8565 0.8565 0.3902
0.3902 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21436.39571701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54679585
PAW double counting = 18998.71205289 -18854.26810923
entropy T*S EENTRO = 0.04951910
eigenvalues EBANDS = -2152.22662421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99600253 eV
energy without entropy = -383.04552163 energy(sigma->0) = -383.01250890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9806888E-02 (-0.3722515E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1470807 magnetization
Broyden mixing:
rms(total) = 0.98801E-02 rms(broyden)= 0.98109E-02
rms(prec ) = 0.12312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
4.8344 2.4698 2.0763 0.9939 0.9939 1.2781 1.1213 1.1213 0.9538 0.8402
0.3930 0.3930 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21445.32791320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60633510
PAW double counting = 18985.39118081 -18840.94134197
entropy T*S EENTRO = 0.05096844
eigenvalues EBANDS = -2143.37111868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00580942 eV
energy without entropy = -383.05677786 energy(sigma->0) = -383.02279890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9473358E-02 (-0.2220107E-03)
number of electron 183.9999946 magnetization
augmentation part 6.1469535 magnetization
Broyden mixing:
rms(total) = 0.57768E-02 rms(broyden)= 0.57448E-02
rms(prec ) = 0.71928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
5.5937 2.5596 2.3703 1.2463 1.2463 1.0149 1.0149 1.0880 1.0112 0.8005
0.8005 0.3942 0.3942 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21450.82940734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62926798
PAW double counting = 18980.74349278 -18836.29104887
entropy T*S EENTRO = 0.05040169
eigenvalues EBANDS = -2137.90406908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01528278 eV
energy without entropy = -383.06568447 energy(sigma->0) = -383.03208334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6960055E-02 (-0.8445465E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1466994 magnetization
Broyden mixing:
rms(total) = 0.46733E-02 rms(broyden)= 0.46603E-02
rms(prec ) = 0.54916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
5.8040 2.5320 2.5320 1.2581 1.2581 1.1730 0.9840 0.9840 0.9523 0.9523
0.6557 0.6557 0.3944 0.3944 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21452.81208312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62956959
PAW double counting = 18982.61888365 -18838.16764568
entropy T*S EENTRO = 0.05080506
eigenvalues EBANDS = -2135.92785241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02224283 eV
energy without entropy = -383.07304789 energy(sigma->0) = -383.03917785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3296908E-02 (-0.1395175E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1466334 magnetization
Broyden mixing:
rms(total) = 0.36802E-02 rms(broyden)= 0.36790E-02
rms(prec ) = 0.43768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
6.4142 3.0108 2.4132 1.4830 1.4830 1.3685 1.0250 1.0250 1.0644 1.0644
0.8842 0.7180 0.7180 0.3943 0.3943 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21453.34257543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62672133
PAW double counting = 18986.86203279 -18842.41103807
entropy T*S EENTRO = 0.05078322
eigenvalues EBANDS = -2135.39754366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02553974 eV
energy without entropy = -383.07632296 energy(sigma->0) = -383.04246748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5718883E-02 (-0.4509102E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1468569 magnetization
Broyden mixing:
rms(total) = 0.19291E-02 rms(broyden)= 0.19257E-02
rms(prec ) = 0.23296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
7.1582 3.4915 2.2884 2.2884 1.2065 1.2065 1.0957 1.0957 0.9782 0.9782
0.8993 0.8993 0.7502 0.7502 0.3943 0.3943 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.12474127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61480651
PAW double counting = 18992.26904217 -18847.81749448
entropy T*S EENTRO = 0.05062359
eigenvalues EBANDS = -2134.60957523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03125862 eV
energy without entropy = -383.08188221 energy(sigma->0) = -383.04813315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2358160E-02 (-0.1184121E-04)
number of electron 183.9999946 magnetization
augmentation part 6.1466709 magnetization
Broyden mixing:
rms(total) = 0.24007E-02 rms(broyden)= 0.23962E-02
rms(prec ) = 0.26484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
7.4590 3.8789 2.4015 2.4015 1.3068 1.3068 1.0439 1.0439 1.0840 1.0840
0.9672 0.9672 0.7869 0.7323 0.7323 0.3943 0.3943 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.49046076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61222664
PAW double counting = 18994.38683774 -18849.93528263
entropy T*S EENTRO = 0.05055811
eigenvalues EBANDS = -2134.24357595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03361678 eV
energy without entropy = -383.08417489 energy(sigma->0) = -383.05046948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1247406E-02 (-0.8418325E-05)
number of electron 183.9999946 magnetization
augmentation part 6.1465422 magnetization
Broyden mixing:
rms(total) = 0.12130E-02 rms(broyden)= 0.12089E-02
rms(prec ) = 0.14317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
7.5474 3.9177 2.3922 2.3922 1.3215 1.3215 1.0659 1.0659 1.0737 1.0737
0.9933 0.9933 0.8174 0.8174 0.7253 0.7253 0.3943 0.3943 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.61430593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60950985
PAW double counting = 18993.63422657 -18849.18259687
entropy T*S EENTRO = 0.05069753
eigenvalues EBANDS = -2134.11847543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03486419 eV
energy without entropy = -383.08556172 energy(sigma->0) = -383.05176337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3940814E-03 (-0.1500572E-05)
number of electron 183.9999946 magnetization
augmentation part 6.1465043 magnetization
Broyden mixing:
rms(total) = 0.69792E-03 rms(broyden)= 0.69653E-03
rms(prec ) = 0.86911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
7.8837 4.2937 2.5442 2.5442 1.6826 1.0453 1.0453 1.3661 1.0454 1.0454
1.0165 1.0165 0.9517 0.9424 0.9424 0.7316 0.7316 0.3943 0.3943 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.66990295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60979279
PAW double counting = 18992.90059407 -18848.44898390
entropy T*S EENTRO = 0.05064609
eigenvalues EBANDS = -2134.06348445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03525827 eV
energy without entropy = -383.08590436 energy(sigma->0) = -383.05214030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7564064E-03 (-0.3159005E-05)
number of electron 183.9999946 magnetization
augmentation part 6.1465278 magnetization
Broyden mixing:
rms(total) = 0.76861E-03 rms(broyden)= 0.76798E-03
rms(prec ) = 0.86896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6129
8.0594 4.7734 2.5633 2.5633 1.7626 1.1000 1.1000 1.3398 1.3398 1.0723
1.0723 0.9586 0.9586 0.9125 0.9125 0.8478 0.7391 0.7391 0.2675 0.3943
0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.73911758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60883524
PAW double counting = 18992.28894374 -18847.83732969
entropy T*S EENTRO = 0.05065635
eigenvalues EBANDS = -2133.99408282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03601468 eV
energy without entropy = -383.08667103 energy(sigma->0) = -383.05290013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2446141E-03 (-0.6703407E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1465297 magnetization
Broyden mixing:
rms(total) = 0.33533E-03 rms(broyden)= 0.33341E-03
rms(prec ) = 0.40811E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
8.4003 5.2488 2.7310 2.5999 1.9142 1.9142 1.0839 1.0839 1.0390 1.0390
1.0912 1.0912 1.0772 1.0291 1.0291 0.8502 0.8502 0.7460 0.7460 0.3943
0.3943 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.76608692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60875582
PAW double counting = 18992.38985144 -18847.93836072
entropy T*S EENTRO = 0.05060528
eigenvalues EBANDS = -2133.96710427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03625929 eV
energy without entropy = -383.08686457 energy(sigma->0) = -383.05312772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1876632E-03 (-0.9330652E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1465395 magnetization
Broyden mixing:
rms(total) = 0.43483E-03 rms(broyden)= 0.43357E-03
rms(prec ) = 0.48296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6661
8.4657 5.5851 3.1200 2.4725 2.1515 1.2111 1.2111 1.4123 1.0723 1.0723
1.0313 1.0313 1.1267 1.1267 1.1198 0.8660 0.8660 0.8380 0.7416 0.7416
0.2675 0.3943 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.78505203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60851210
PAW double counting = 18992.13277379 -18847.68121969
entropy T*S EENTRO = 0.05058753
eigenvalues EBANDS = -2133.94812875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03644695 eV
energy without entropy = -383.08703449 energy(sigma->0) = -383.05330947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5406705E-04 (-0.2156593E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1465445 magnetization
Broyden mixing:
rms(total) = 0.18931E-03 rms(broyden)= 0.18872E-03
rms(prec ) = 0.22301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
8.5692 5.8001 3.3703 2.4407 2.4407 1.5915 1.5915 1.0737 1.0737 1.2838
1.2838 1.0173 1.0173 1.1058 1.1058 0.2675 0.3943 0.3943 0.9369 0.8405
0.8405 0.7392 0.7392 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.79473420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60856475
PAW double counting = 18991.91403506 -18847.46245152
entropy T*S EENTRO = 0.05061297
eigenvalues EBANDS = -2133.93860817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03650102 eV
energy without entropy = -383.08711399 energy(sigma->0) = -383.05337201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5720936E-04 (-0.4402452E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1465310 magnetization
Broyden mixing:
rms(total) = 0.41017E-03 rms(broyden)= 0.40964E-03
rms(prec ) = 0.43262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
8.5671 6.0938 3.6335 2.5037 2.4029 1.5762 1.5762 1.1618 1.1618 1.0413
1.0413 1.1490 1.1490 0.2675 0.9747 0.9747 0.3943 0.3943 1.0722 0.8752
0.8752 0.7479 0.7479 0.8649 0.8649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.80837588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60870897
PAW double counting = 18991.88352530 -18847.43195980
entropy T*S EENTRO = 0.05063211
eigenvalues EBANDS = -2133.92516903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03655823 eV
energy without entropy = -383.08719034 energy(sigma->0) = -383.05343560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1536335E-04 (-0.1037194E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1465326 magnetization
Broyden mixing:
rms(total) = 0.20263E-03 rms(broyden)= 0.20224E-03
rms(prec ) = 0.21311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6867
8.6035 6.2484 3.7648 2.5104 2.5104 1.6507 1.6507 1.2171 1.2171 1.2260
1.2260 1.0017 1.0017 0.9484 0.9484 0.2675 0.3943 0.3943 1.0649 1.0142
1.0142 0.8475 0.8475 0.7364 0.7364 0.8127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.80886285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60860307
PAW double counting = 18992.02038635 -18847.56881611
entropy T*S EENTRO = 0.05061411
eigenvalues EBANDS = -2133.92457824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03657359 eV
energy without entropy = -383.08718770 energy(sigma->0) = -383.05344496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1182019E-04 (-0.1822403E-06)
number of electron 183.9999946 magnetization
augmentation part 6.1465534 magnetization
Broyden mixing:
rms(total) = 0.15882E-03 rms(broyden)= 0.15847E-03
rms(prec ) = 0.17209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
8.6550 6.5356 4.1150 2.7296 2.5000 2.0485 1.5704 1.1243 1.1243 0.9781
0.9781 1.0530 1.0530 1.2053 1.2053 1.1129 1.1129 0.2675 0.3943 0.3943
1.0288 0.8712 0.8712 0.8764 0.8764 0.7414 0.7414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.81049543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60856362
PAW double counting = 18992.17815043 -18847.72659998
entropy T*S EENTRO = 0.05060857
eigenvalues EBANDS = -2133.92289271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03658541 eV
energy without entropy = -383.08719398 energy(sigma->0) = -383.05345494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1034507E-04 (-0.4279072E-07)
number of electron 183.9999946 magnetization
augmentation part 6.1465460 magnetization
Broyden mixing:
rms(total) = 0.75976E-04 rms(broyden)= 0.75718E-04
rms(prec ) = 0.81965E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
8.8536 6.7681 4.3626 2.7667 2.5726 2.1878 1.4571 1.4571 1.1211 1.1211
1.2816 1.2816 0.9808 0.9808 1.0196 1.0196 1.0315 1.0315 0.2675 0.3943
0.3943 0.8882 0.8882 0.8452 0.8452 0.7402 0.7402 0.7886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.81631401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60864391
PAW double counting = 18992.17476970 -18847.72325863
entropy T*S EENTRO = 0.05061493
eigenvalues EBANDS = -2133.91713175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03659576 eV
energy without entropy = -383.08721069 energy(sigma->0) = -383.05346740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4035346E-05 (-0.1759182E-07)
number of electron 183.9999946 magnetization
augmentation part 6.1465460 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.34437449
-Hartree energ DENC = -21454.81768778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60861469
PAW double counting = 18992.15716791 -18847.70565364
entropy T*S EENTRO = 0.05061611
eigenvalues EBANDS = -2133.91573717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03659979 eV
energy without entropy = -383.08721591 energy(sigma->0) = -383.05347183
--------------------------------------------------------------------------------------------------------
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 -57.5756 2 -57.4139 3 -57.9568 4 -57.6458 5 -57.5418
6 -58.0336 7 -93.0603 8 -93.5130 9 -93.0459 10 -92.7591
11 -92.7429 12 -93.1945 13 -93.5869 14 -93.1248 15 -92.8023
16 -92.7637 17 -79.3562 18 -79.7090 19 -80.4213 20 -80.2395
21 -79.5646 22 -79.8104 23 -80.5106 24 -80.3106 25 -71.9656
26 -72.1626 27 -72.3187 28 -71.9085 29 -72.1286 30 -72.2776
31 -41.6938 32 -41.5987 33 -43.4036 34 -41.2064 35 -41.1626
36 -41.2722 37 -41.7535 38 -41.7888 39 -41.7218 40 -44.7519
41 -44.6882 42 -39.7372 43 -39.7213 44 -39.7175 45 -39.7658
46 -39.6891 47 -39.7554 48 -42.8738 49 -42.8942 50 -42.8703
51 -43.0391 52 -41.7668 53 -41.6908 54 -43.5548 55 -41.6268
56 -41.5887 57 -41.5337 58 -41.8280 59 -41.8564 60 -41.8060
61 -44.8246 62 -44.7487 63 -39.9218 64 -39.8090 65 -39.8167
66 -39.7924 67 -39.7269 68 -39.7876 69 -42.8816 70 -42.8890
71 -42.9978 72 -43.0148
E-fermi : -5.1501 XC(G=0): -1.0217 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0715 2.00000
2 -25.0010 2.00000
3 -24.5276 2.00000
4 -24.4460 2.00000
5 -24.1709 2.00000
6 -24.0568 2.00000
7 -23.6573 2.00000
8 -23.5239 2.00000
9 -20.6510 2.00000
10 -20.4897 2.00000
11 -20.3356 2.00000
12 -20.2836 2.00000
13 -19.5657 2.00000
14 -19.5347 2.00000
15 -17.3253 2.00000
16 -17.2178 2.00000
17 -16.9028 2.00000
18 -16.6892 2.00000
19 -16.4868 2.00000
20 -16.2652 2.00000
21 -13.7293 2.00000
22 -13.5895 2.00000
23 -13.3806 2.00000
24 -13.2283 2.00000
25 -12.8378 2.00000
26 -12.7382 2.00000
27 -12.5761 2.00000
28 -12.5070 2.00000
29 -12.2772 2.00000
30 -12.1489 2.00000
31 -11.7036 2.00000
32 -11.6512 2.00000
33 -11.4079 2.00000
34 -11.3451 2.00000
35 -11.2830 2.00000
36 -11.2767 2.00000
37 -10.5744 2.00000
38 -10.5230 2.00000
39 -10.2553 2.00000
40 -10.1727 2.00000
41 -10.0531 2.00000
42 -9.9145 2.00000
43 -9.8756 2.00000
44 -9.7748 2.00000
45 -9.7234 2.00000
46 -9.6672 2.00000
47 -9.6332 2.00000
48 -9.5441 2.00000
49 -9.4369 2.00000
50 -9.4173 2.00000
51 -9.3348 2.00000
52 -9.2305 2.00000
53 -9.1690 2.00000
54 -9.0878 2.00000
55 -9.0626 2.00000
56 -8.9237 2.00000
57 -8.8270 2.00000
58 -8.6995 2.00000
59 -8.6345 2.00000
60 -8.6274 2.00000
61 -8.4815 2.00000
62 -8.4573 2.00000
63 -8.2112 2.00000
64 -8.1533 2.00000
65 -8.1157 2.00000
66 -8.0549 2.00000
67 -7.9167 2.00000
68 -7.9024 2.00000
69 -7.8563 2.00000
70 -7.7803 2.00000
71 -7.5447 2.00000
72 -7.4555 2.00000
73 -7.4369 2.00000
74 -7.3397 2.00000
75 -7.1993 2.00000
76 -7.1190 2.00000
77 -7.0337 2.00000
78 -7.0161 2.00000
79 -6.8844 2.00000
80 -6.8425 2.00000
81 -6.8057 2.00000
82 -6.7191 2.00000
83 -6.7163 2.00000
84 -6.5530 2.00000
85 -6.1364 2.00000
86 -6.0411 2.00000
87 -5.9390 2.00000
88 -5.8823 2.00000
89 -5.3655 2.06275
90 -5.3446 2.04406
91 -5.3239 2.01142
92 -5.2799 1.88177
93 -0.8365 -0.00000
94 -0.7547 -0.00000
95 -0.3838 -0.00000
96 -0.2801 -0.00000
97 -0.1824 -0.00000
98 -0.1077 -0.00000
99 -0.0366 -0.00000
100 0.0130 -0.00000
101 0.1588 -0.00000
102 0.2646 0.00000
103 0.2835 0.00000
104 0.3469 0.00000
105 0.3875 0.00000
106 0.4176 0.00000
107 0.5298 0.00000
108 0.5619 0.00000
109 0.5869 0.00000
110 0.6245 0.00000
111 0.6737 0.00000
112 0.6829 0.00000
113 0.6985 0.00000
114 0.7143 0.00000
115 0.7505 0.00000
116 0.7968 0.00000
117 0.8141 0.00000
118 0.8309 0.00000
119 0.8583 0.00000
120 0.8714 0.00000
121 0.9165 0.00000
122 0.9274 0.00000
123 0.9593 0.00000
124 1.0643 0.00000
125 1.0831 0.00000
126 1.0874 0.00000
127 1.1013 0.00000
128 1.1347 0.00000
129 1.1503 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.101 0.204 -0.036 0.015 0.032 -0.006
-3.069 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4915.65776 4458.06421 5724.60966 710.74860 -462.61986 1277.81470
Hartree 6860.26354 6599.27893 7995.27508 608.96647 -392.20844 1225.35569
E(xc) -724.02252 -724.50159 -724.23670 0.28291 -0.29709 0.08647
Local -13765.71392-13047.12093-15689.14016 -1312.53279 832.86593 -2505.14060
n-local -64.72297 -62.48581 -64.71662 -0.48323 -0.24540 -2.42375
augment 10.86728 10.17855 10.09035 -0.31974 1.45057 0.01656
Kinetic 2747.30173 2743.21905 2725.18713 -6.04394 21.40932 5.56659
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6063566 -10.6048287 -10.1685094 0.6182699 0.3550487 1.2756766
in kB -1.3540813 -1.8878685 -1.8101950 0.1100642 0.0632057 0.2270956
external PRESSURE = -1.6840483 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.309E+02 -.106E+03 -.101E+03 0.295E+02 0.103E+03 -.114E+01 0.137E+01 0.329E+01 0.870E-05 -.200E-04 0.466E-04
0.616E+02 0.183E+03 0.283E+02 -.612E+02 -.180E+03 -.280E+02 -.298E+00 -.302E+01 -.257E+00 0.697E-04 -.124E-04 0.377E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.248E+00 0.166E-04 0.317E-04 0.180E-04
-.137E+03 -.334E+02 -.105E+03 0.134E+03 0.336E+02 0.102E+03 0.274E+01 -.111E+00 0.260E+01 -.562E-04 0.110E-03 -.571E-04
0.490E+02 -.744E+02 -.107E+03 -.463E+02 0.737E+02 0.105E+03 -.282E+01 0.126E+01 0.120E+01 -.233E-03 0.900E-04 -.110E-03
0.501E+02 -.154E+03 -.632E+02 -.479E+02 0.152E+03 0.619E+02 -.222E+01 0.164E+01 0.125E+01 -.394E-04 -.717E-04 0.472E-04
0.886E+02 0.550E+02 -.662E+00 -.908E+02 -.568E+02 -.932E+00 0.214E+01 0.183E+01 0.157E+01 0.699E-04 -.147E-04 -.541E-04
0.120E+03 0.230E+02 -.217E+02 -.120E+03 -.259E+02 0.233E+02 0.153E+00 0.287E+01 -.165E+01 0.421E-05 0.202E-04 0.385E-04
-.141E+02 -.159E+03 0.266E+02 0.158E+02 0.162E+03 -.278E+02 -.163E+01 -.245E+01 0.125E+01 0.180E-03 -.317E-04 0.110E-03
-.320E+02 0.102E+03 0.791E+02 0.332E+02 -.102E+03 -.802E+02 -.127E+01 0.140E+00 0.104E+01 -.126E-03 0.156E-03 0.243E-04
0.248E+02 0.164E+03 -.786E+02 -.251E+02 -.166E+03 0.801E+02 0.364E+00 0.211E+01 -.164E+01 -.190E-03 0.226E-03 0.189E-03
-.491E+02 -.552E+02 -.442E+02 0.475E+02 0.579E+02 0.453E+02 0.193E+01 -.267E+01 -.124E+01 -.141E-03 0.213E-03 -.206E-03
-.460E+02 -.919E+02 -.557E+02 0.440E+02 0.915E+02 0.584E+02 0.201E+01 0.375E+00 -.267E+01 -.184E-04 -.303E-04 -.344E-04
-.218E+03 0.103E+03 0.514E+02 0.220E+03 -.106E+03 -.528E+02 -.185E+01 0.253E+01 0.150E+01 0.206E-03 0.359E-04 -.307E-03
0.465E+02 0.106E+03 0.908E+02 -.483E+02 -.107E+03 -.926E+02 0.168E+01 0.856E+00 0.190E+01 -.164E-03 -.456E-04 -.173E-03
0.646E+02 0.118E+03 -.107E+03 -.660E+02 -.118E+03 0.109E+03 0.168E+01 0.210E+00 -.128E+01 -.499E-03 -.716E-04 -.374E-03
-.792E+02 -.654E+02 0.262E+03 0.115E+03 0.627E+02 -.273E+03 -.360E+02 0.259E+01 0.104E+02 0.190E-03 -.364E-04 -.710E-05
0.849E+02 -.557E+02 -.103E+03 -.918E+02 0.529E+02 0.121E+03 0.694E+01 0.280E+01 -.177E+02 0.247E-03 -.811E-04 0.176E-03
0.697E+02 -.111E+03 0.243E+03 -.359E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.172E+01 0.386E-04 -.813E-04 -.869E-05
0.239E+03 -.228E+03 -.517E+02 -.223E+03 0.262E+03 0.431E+02 -.158E+02 -.332E+02 0.862E+01 0.370E-04 -.419E-04 0.124E-03
-.489E+02 0.155E+02 0.301E+03 0.340E+02 -.442E+02 -.319E+03 0.148E+02 0.288E+02 0.185E+02 -.141E-03 0.293E-04 -.209E-03
-.224E+03 0.474E+02 -.837E+02 0.229E+03 -.461E+02 0.983E+02 -.539E+01 -.138E+01 -.147E+02 -.342E-04 0.279E-03 -.347E-03
-.911E+02 -.123E+03 0.252E+03 0.804E+02 0.907E+02 -.258E+03 0.108E+02 0.327E+02 0.555E+01 -.459E-04 -.101E-03 -.931E-04
-.314E+03 -.174E+03 -.276E+02 0.341E+03 0.160E+03 0.429E+01 -.264E+02 0.139E+02 0.233E+02 -.615E-04 -.108E-03 0.148E-04
0.103E+02 0.520E+02 -.881E+01 -.107E+02 -.537E+02 0.959E+01 0.123E+00 0.157E+01 -.665E+00 0.445E-04 0.101E-03 0.134E-03
0.104E+03 0.417E+02 -.206E+03 -.103E+03 -.570E+02 0.210E+03 -.107E+01 0.153E+02 -.324E+01 -.320E-04 -.281E-04 -.228E-04
0.469E+02 -.121E+03 0.836E+02 -.604E+02 0.122E+03 -.885E+02 0.137E+02 -.242E+00 0.465E+01 -.355E-03 -.409E-05 -.867E-04
-.526E+02 0.137E+03 0.107E+01 0.516E+02 -.138E+03 -.963E+00 0.999E+00 0.729E+00 -.383E+00 -.142E-03 0.583E-05 -.494E-03
-.759E+02 0.823E+02 -.215E+03 0.624E+02 -.876E+02 0.220E+03 0.133E+02 0.531E+01 -.578E+01 0.190E-03 0.132E-03 -.233E-03
-.779E+02 0.187E+03 0.103E+03 0.642E+02 -.189E+03 -.109E+03 0.139E+02 0.130E+01 0.604E+01 0.314E-04 0.209E-04 -.193E-04
0.449E+02 0.278E+02 -.719E+02 -.465E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.305E-05 -.138E-05 0.229E-04
0.101E+02 -.738E+02 -.428E+02 -.901E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.435E-05 -.469E-05 0.183E-04
0.465E+02 -.462E+02 0.776E+02 -.526E+02 0.496E+02 -.816E+02 0.616E+01 -.334E+01 0.395E+01 0.726E-04 -.376E-04 0.329E-04
0.276E+02 0.633E+02 -.495E+02 -.283E+02 -.656E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.244E-04 0.163E-05 0.736E-05
-.351E+02 0.601E+02 0.341E+02 0.397E+02 -.620E+02 -.360E+02 -.465E+01 0.189E+01 0.196E+01 0.108E-04 -.660E-06 0.178E-04
0.503E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.219E-04 -.250E-05 0.902E-05
0.726E+02 0.144E+02 0.469E+02 -.764E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 0.666E-05 0.518E-05 -.180E-05
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.471E-05 0.896E-05 0.177E-04
0.376E+01 0.677E+02 0.277E+02 -.514E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.136E-04 0.211E-05 -.137E-05
0.651E+02 -.602E+02 0.934E+02 -.697E+02 0.642E+02 -.991E+02 0.458E+01 -.402E+01 0.568E+01 0.157E-04 -.193E-04 0.461E-05
0.114E+03 0.258E+00 -.450E+02 -.121E+03 -.214E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 0.398E-04 0.167E-05 0.735E-05
-.978E+01 -.346E+02 0.495E+02 0.108E+02 0.355E+02 -.523E+02 -.102E+01 -.869E+00 0.286E+01 0.290E-04 -.105E-04 0.349E-04
0.105E+02 -.631E+02 -.275E+02 -.105E+02 0.655E+02 0.293E+02 0.646E-01 -.244E+01 -.189E+01 0.257E-04 -.363E-04 0.150E-04
-.728E+01 0.413E+02 -.900E+01 0.871E+01 -.432E+02 0.105E+02 -.147E+01 0.208E+01 -.159E+01 -.775E-04 0.447E-04 -.272E-04
-.340E+01 0.233E+02 0.590E+02 0.354E+01 -.242E+02 -.622E+02 -.167E+00 0.719E+00 0.304E+01 -.269E-04 0.321E-04 0.422E-04
0.278E+02 0.604E+02 -.194E+01 -.297E+02 -.624E+02 0.693E+00 0.193E+01 0.205E+01 0.125E+01 0.963E-05 0.445E-04 0.302E-04
-.139E+02 0.447E+02 -.332E+02 0.164E+02 -.461E+02 0.344E+02 -.246E+01 0.146E+01 -.123E+01 -.682E-04 0.537E-04 -.271E-04
0.875E+02 -.191E+02 -.267E+02 -.942E+02 0.214E+02 0.256E+02 0.674E+01 -.225E+01 0.111E+01 0.184E-03 -.587E-04 0.280E-04
-.172E+02 -.432E+02 -.797E+02 0.206E+02 0.474E+02 0.845E+02 -.337E+01 -.420E+01 -.473E+01 -.988E-04 -.103E-03 -.142E-03
-.345E+02 -.381E+02 0.713E+02 0.389E+02 0.400E+02 -.756E+02 -.484E+01 -.211E+01 0.446E+01 -.864E-04 -.185E-04 0.305E-04
0.118E+02 -.551E+02 -.582E+02 -.112E+02 0.581E+02 0.637E+02 -.121E+01 -.318E+01 -.611E+01 -.589E-04 -.345E-04 -.630E-04
-.224E+02 -.113E+02 -.862E+02 0.218E+02 0.114E+02 0.914E+02 0.557E+00 -.104E+00 -.522E+01 -.145E-04 0.314E-04 -.162E-05
-.956E+02 0.156E+02 -.781E+01 0.101E+03 -.175E+02 0.697E+01 -.491E+01 0.183E+01 0.843E+00 -.919E-05 0.231E-04 -.163E-04
-.384E+02 -.634E+02 0.754E+02 0.413E+02 0.702E+02 -.782E+02 -.298E+01 -.680E+01 0.285E+01 -.411E-04 -.546E-04 0.177E-05
0.113E+02 -.597E+01 -.858E+02 -.113E+02 0.486E+01 0.921E+02 0.196E+00 0.109E+01 -.557E+01 -.542E-04 0.405E-04 -.152E-04
0.276E+02 0.243E+02 -.169E+01 -.302E+02 -.282E+02 -.494E+00 0.319E+01 0.381E+01 0.243E+01 -.784E-04 0.296E-04 -.395E-04
0.363E+02 -.706E+02 -.118E+02 -.381E+02 0.749E+02 0.111E+02 0.210E+01 -.457E+01 0.833E+00 -.429E-04 -.105E-04 -.123E-04
0.104E+02 -.827E+02 0.140E+02 -.105E+02 0.877E+02 -.162E+02 0.169E+00 -.493E+01 0.214E+01 -.912E-05 -.393E-04 0.150E-04
0.330E+01 -.364E+02 -.737E+02 -.307E+01 0.369E+02 0.790E+02 -.230E+00 -.557E+00 -.533E+01 -.109E-04 -.152E-04 0.164E-04
0.611E+02 -.166E+02 -.326E+00 -.658E+02 0.143E+02 -.775E+00 0.473E+01 0.232E+01 0.110E+01 -.607E-05 -.153E-04 0.830E-05
-.366E+02 -.895E+02 0.870E+02 0.387E+02 0.957E+02 -.920E+02 -.206E+01 -.626E+01 0.503E+01 -.152E-04 -.456E-04 -.322E-05
-.383E+02 -.906E+02 -.710E+02 0.386E+02 0.967E+02 0.767E+02 -.344E+00 -.605E+01 -.568E+01 -.112E-04 -.416E-04 -.586E-05
-.487E+02 0.155E+02 0.518E+02 0.495E+02 -.156E+02 -.548E+02 -.736E+00 0.153E+00 0.299E+01 0.251E-04 0.126E-04 -.437E-04
-.732E+02 0.259E+02 -.192E+02 0.756E+02 -.267E+02 0.209E+02 -.243E+01 0.835E+00 -.170E+01 0.738E-04 -.233E-05 -.551E-04
0.358E+02 0.467E+02 0.987E+00 -.384E+02 -.480E+02 -.508E-02 0.263E+01 0.132E+01 -.983E+00 -.621E-04 -.736E-05 -.213E-04
0.507E+01 0.306E+01 0.543E+02 -.560E+01 -.131E+01 -.567E+02 0.544E+00 -.178E+01 0.247E+01 -.336E-04 0.216E-04 -.243E-04
0.324E+02 -.577E+00 -.314E+02 -.347E+02 0.264E+01 0.316E+02 0.233E+01 -.203E+01 -.218E+00 -.137E-03 0.555E-04 -.634E-04
0.164E+02 0.593E+02 -.260E+02 -.175E+02 -.622E+02 0.264E+02 0.109E+01 0.287E+01 -.421E+00 -.836E-04 -.764E-04 -.553E-04
-.302E+02 -.575E+02 -.562E+02 0.316E+02 0.644E+02 0.579E+02 -.130E+01 -.689E+01 -.167E+01 0.457E-04 0.260E-03 0.513E-04
-.773E+02 0.580E+02 -.454E+02 0.831E+02 -.622E+02 0.469E+02 -.568E+01 0.418E+01 -.148E+01 0.214E-03 -.137E-03 0.321E-04
-.715E+02 0.124E+02 0.652E+02 0.767E+02 -.109E+02 -.699E+02 -.515E+01 -.152E+01 0.476E+01 0.213E-04 0.171E-04 -.126E-04
-.363E+02 0.840E+02 -.327E+02 0.382E+02 -.894E+02 0.370E+02 -.196E+01 0.538E+01 -.430E+01 0.372E-05 -.111E-04 0.646E-05
-----------------------------------------------------------------------------------------------
0.388E+02 -.603E+02 -.312E+02 -.362E-12 -.256E-12 0.107E-12 -.388E+02 0.602E+02 0.312E+02 -.112E-02 0.573E-03 -.206E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54141 10.52653 4.96312 0.015773 0.004179 -0.010560
8.10098 7.92338 4.22991 0.014573 -0.000294 0.014328
4.19508 9.10225 3.48187 0.006168 -0.003342 -0.001414
19.26527 12.78936 7.22609 0.063736 0.062428 0.033853
16.40128 11.63813 7.27234 -0.090468 0.516956 -0.291209
17.76577 15.53199 7.22535 -0.005378 -0.013509 0.005129
8.16056 9.78721 4.33624 -0.023563 0.005288 -0.024887
5.14110 10.69691 3.74823 -0.002458 -0.004837 -0.010202
10.90418 10.76956 5.47630 0.005370 0.035582 -0.016368
13.56251 9.47730 5.47868 -0.017316 -0.384554 -0.077278
11.33197 8.43082 7.34616 0.075161 -0.070330 -0.067108
18.08319 11.51458 6.51590 0.340843 0.059816 -0.144152
19.19380 14.52276 6.55532 -0.031748 -0.023647 -0.033848
18.98636 8.45821 6.45327 0.060752 0.116432 0.093914
17.04564 6.42632 5.39710 -0.087730 0.216480 0.097323
16.88228 7.35008 8.31348 0.228268 0.058817 0.401882
8.53838 10.45015 2.86881 0.004487 -0.026776 0.013867
9.35930 10.19321 5.39995 0.006362 0.003621 0.008473
5.87602 11.21350 2.33375 0.015675 -0.003011 0.024475
4.08066 11.91890 4.15154 0.015233 0.001585 0.001756
18.00655 11.67814 4.86309 -0.062836 0.069296 0.153959
18.66932 10.02043 6.87282 0.052446 -0.136106 -0.024811
19.06275 14.30719 4.89719 0.007635 0.015866 0.003680
20.62091 15.34974 6.78950 0.023016 0.026975 0.007844
11.94845 9.51257 6.10022 -0.286161 -0.051352 0.111776
10.46150 9.18411 8.62343 -0.063116 0.051668 0.059106
14.18903 11.06988 5.54973 0.143339 0.762084 -0.217611
17.62984 7.41966 6.73192 -0.052628 -0.136806 -0.275212
17.94828 7.72660 9.62905 -0.244152 -0.069401 -0.225887
18.09094 5.17972 4.83894 0.123579 -0.131090 -0.052319
6.19387 9.95437 5.84022 -0.004635 -0.004389 0.005076
6.77703 11.54295 5.32577 0.003958 0.005151 -0.001877
7.77201 10.85089 2.40782 -0.009877 0.006606 -0.011418
7.94656 7.46402 5.21804 -0.000480 -0.003114 -0.006924
9.05292 7.54304 3.82851 -0.005371 -0.002486 0.004522
7.29802 7.58108 3.55976 -0.006002 0.001160 -0.003455
3.39957 9.22562 2.73102 0.000128 0.003241 -0.000505
3.72909 8.74695 4.41454 -0.001106 0.003292 0.000523
4.86750 8.30608 3.12745 -0.004314 0.002807 0.002766
5.32170 11.67476 1.68561 -0.020873 0.016262 -0.019277
3.22956 11.67225 4.54268 -0.018541 -0.012068 0.011700
11.39547 11.17043 4.12809 -0.007690 -0.002391 0.005838
10.86998 11.94773 6.39215 0.005893 -0.014069 -0.002600
14.30087 8.43658 6.27677 -0.039471 0.112462 -0.075946
13.64384 9.13409 4.03637 -0.023336 -0.110796 -0.145189
10.39039 7.44523 6.73866 0.009808 0.019117 0.003141
12.51911 7.74364 7.93189 -0.021035 0.016899 -0.014951
9.51300 9.51437 8.45979 0.003766 -0.006310 -0.002199
10.94101 9.79215 9.28352 -0.000367 -0.000404 0.002740
14.92189 11.37602 4.89066 -0.428912 -0.228457 0.173386
14.37551 11.52456 6.45410 -0.646129 -0.169864 -0.613805
19.13945 12.82048 8.32320 0.006988 -0.006269 -0.035755
20.28611 12.41431 7.04058 0.058526 0.010812 -0.004733
18.38026 12.52683 4.53636 -0.047019 -0.076765 0.042234
16.37719 11.43972 8.33307 0.152162 -0.020770 0.708200
15.75818 10.89129 6.79124 0.549501 -0.153393 0.243974
15.93747 12.63592 7.08372 0.263990 -0.331419 0.138231
17.74296 16.54030 6.78453 0.001379 0.006714 -0.003950
17.82730 15.64220 8.31943 -0.000921 0.003656 0.002588
16.80337 15.04861 6.99730 0.011014 0.009260 0.003576
19.30470 15.05559 4.32814 -0.005260 -0.019451 0.009983
20.63198 16.05080 7.45873 0.001912 -0.001356 -0.005330
19.33484 8.35989 5.00338 -0.009635 -0.001567 -0.011282
20.16410 8.05361 7.27665 -0.012172 0.014895 -0.017941
15.78868 5.79301 5.89187 0.024463 0.001943 -0.000546
16.79658 7.29059 4.20482 0.015155 -0.030218 0.045188
15.77429 8.33837 8.41918 -0.043950 0.030147 0.021576
16.37245 5.96251 8.50046 -0.017205 -0.025675 -0.012742
18.14192 8.69872 9.85318 0.019506 0.013638 0.005571
18.75638 7.14301 9.82534 0.049135 -0.011783 0.010573
18.83097 5.40012 4.17595 -0.022931 0.001892 0.004130
18.37893 4.42414 5.45725 -0.014914 0.001041 -0.013591
-----------------------------------------------------------------------------------
total drift: -0.062898 -0.012160 -0.006028
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0365997947 eV
energy without entropy= -383.0872159084 energy(sigma->0) = -383.05347183
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.495 0.013 2.180
5 0.677 1.523 0.018 2.217
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.680 0.997 0.247 1.925
11 0.679 0.981 0.236 1.896
12 0.666 0.966 0.339 1.971
13 0.672 0.959 0.318 1.949
14 0.674 0.965 0.274 1.913
15 0.679 0.980 0.236 1.894
16 0.680 0.979 0.236 1.894
17 1.244 2.949 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.944 0.010 4.198
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.198 0.006 3.178
26 0.963 2.237 0.014 3.215
27 0.969 2.229 0.014 3.212
28 0.974 2.198 0.006 3.178
29 0.961 2.236 0.014 3.211
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 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 0.157 0.004 0.000 0.161
51 0.158 0.004 0.000 0.163
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.154
55 0.166 0.002 0.000 0.168
56 0.162 0.003 0.000 0.165
57 0.160 0.002 0.000 0.162
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.81 3.04 91.96
total amount of memory used by VASP MPI-rank0 563033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 735.092
User time (sec): 656.575
System time (sec): 78.517
Elapsed time (sec): 735.823
Maximum memory used (kb): 1304764.
Average memory used (kb): N/A
Minor page faults: 393694
Major page faults: 0
Voluntary context switches: 13387