iterations/neb0_image06_iter44_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:24:28
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 0.217 0.527 0.328- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.269 0.396 0.280- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.641 0.484- 53 1.10 52 1.11 12 1.83 13 1.85
5 0.557 0.585 0.506- 55 1.10 57 1.12 56 1.13 12 1.83
6 0.594 0.776 0.483- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.270 0.489 0.287- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.170 0.535 0.247- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.362 0.539 0.363- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.446 0.471 0.352- 45 1.48 44 1.53 25 1.73 27 1.79
11 0.376 0.421 0.489- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.609 0.577 0.442- 22 1.64 21 1.67 4 1.83 5 1.83
13 0.642 0.727 0.438- 24 1.66 23 1.68 4 1.85 6 1.88
14 0.635 0.422 0.433- 64 1.48 63 1.51 22 1.64 28 1.74
15 0.570 0.321 0.363- 65 1.49 66 1.49 28 1.73 30 1.74
16 0.564 0.367 0.558- 67 1.49 68 1.50 29 1.70 28 1.79
17 0.283 0.521 0.188- 33 0.98 7 1.65
18 0.310 0.511 0.358- 9 1.65 7 1.65
19 0.195 0.562 0.154- 40 0.97 8 1.67
20 0.135 0.595 0.276- 41 0.97 8 1.66
21 0.599 0.585 0.333- 54 0.99 12 1.67
22 0.626 0.501 0.460- 14 1.64 12 1.64
23 0.638 0.715 0.328- 61 0.97 13 1.68
24 0.689 0.769 0.454- 62 0.97 13 1.66
25 0.395 0.474 0.404- 10 1.73 9 1.75 11 1.75
26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73
27 0.456 0.559 0.340- 51 1.03 50 1.12 10 1.79
28 0.589 0.370 0.450- 15 1.73 14 1.74 16 1.79
29 0.600 0.386 0.643- 69 1.02 70 1.02 16 1.70
30 0.604 0.258 0.324- 72 1.02 71 1.02 15 1.74
31 0.205 0.498 0.387- 1 1.10
32 0.225 0.577 0.352- 1 1.10
33 0.258 0.543 0.158- 17 0.98
34 0.264 0.373 0.346- 2 1.10
35 0.300 0.377 0.254- 2 1.10
36 0.242 0.379 0.236- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.292- 3 1.10
39 0.161 0.415 0.206- 3 1.10
40 0.176 0.584 0.110- 19 0.97
41 0.106 0.583 0.302- 20 0.97
42 0.378 0.559 0.273- 9 1.48
43 0.361 0.598 0.425- 9 1.49
44 0.475 0.428 0.412- 10 1.53
45 0.451 0.448 0.259- 10 1.48
46 0.345 0.372 0.448- 11 1.49
47 0.416 0.387 0.526- 11 1.49
48 0.316 0.476 0.562- 26 1.02
49 0.363 0.490 0.617- 26 1.02
50 0.491 0.564 0.318- 27 1.12
51 0.455 0.580 0.403- 27 1.03
52 0.641 0.641 0.556- 4 1.11
53 0.682 0.624 0.473- 4 1.10
54 0.613 0.625 0.305- 21 0.99
55 0.556 0.579 0.579- 5 1.10
56 0.545 0.536 0.476- 5 1.13
57 0.537 0.627 0.482- 5 1.12
58 0.593 0.827 0.454- 6 1.10
59 0.596 0.782 0.556- 6 1.10
60 0.561 0.753 0.469- 6 1.10
61 0.645 0.752 0.290- 23 0.97
62 0.689 0.803 0.500- 24 0.97
63 0.646 0.418 0.335- 14 1.51
64 0.674 0.402 0.488- 14 1.48
65 0.528 0.290 0.395- 15 1.49
66 0.561 0.364 0.283- 15 1.49
67 0.527 0.417 0.566- 16 1.49
68 0.547 0.297 0.569- 16 1.50
69 0.606 0.434 0.659- 29 1.02
70 0.627 0.357 0.658- 29 1.02
71 0.629 0.270 0.280- 30 1.02
72 0.614 0.220 0.365- 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)
0.216751910 0.526624310 0.328253670
0.268858960 0.396219440 0.280469280
0.138509180 0.455242840 0.229726320
0.647905360 0.641004640 0.483845060
0.557466260 0.584560800 0.505646010
0.593519240 0.776265750 0.483361690
0.270483260 0.489416370 0.286683710
0.170104840 0.534858270 0.247483220
0.361649870 0.539371010 0.362597270
0.446088650 0.471279100 0.351937300
0.375963660 0.421070450 0.488728990
0.609327550 0.577439390 0.441833880
0.641792050 0.726643630 0.438272330
0.634732060 0.422260940 0.433138710
0.569550290 0.321457700 0.362652320
0.564239080 0.367351770 0.558312890
0.282950510 0.520861990 0.187864400
0.310080960 0.511197980 0.357633430
0.194656900 0.561854890 0.153957760
0.134646120 0.595185490 0.275701360
0.598782760 0.585193700 0.332724780
0.626131950 0.500620580 0.459962440
0.637959530 0.714651760 0.327923720
0.688756910 0.769118680 0.454203050
0.394681550 0.474358400 0.403777830
0.346920600 0.459185620 0.574030050
0.455657010 0.559392080 0.340028880
0.588854420 0.370368610 0.449863540
0.599758520 0.385995390 0.642604910
0.604056500 0.258206670 0.323652650
0.205236590 0.498064550 0.386805620
0.224866990 0.577447460 0.352131720
0.257876110 0.542807390 0.157766620
0.263575020 0.372906980 0.345981460
0.300492080 0.376908750 0.253744110
0.242032080 0.379477540 0.235695990
0.111956900 0.461794230 0.179812380
0.122913260 0.437929080 0.292119350
0.160704390 0.415124380 0.206331840
0.175847610 0.584216610 0.110484330
0.106168150 0.582781890 0.301574810
0.378033800 0.558853280 0.273249230
0.361264340 0.597663330 0.424516030
0.475305470 0.427852240 0.411704600
0.451457130 0.447876900 0.259176200
0.344697140 0.371586050 0.448039250
0.416101920 0.387455880 0.526454500
0.315561660 0.476087700 0.561978430
0.362920070 0.490303770 0.617065160
0.491089970 0.564492000 0.318049080
0.455230480 0.580208280 0.402976110
0.640513640 0.640958850 0.556061990
0.682157000 0.623758330 0.472557500
0.612729750 0.624844800 0.305484650
0.555727040 0.578755390 0.578584070
0.545232520 0.535919750 0.476408170
0.536803550 0.627400340 0.482068980
0.592681040 0.826806080 0.453997360
0.595619230 0.782001420 0.556375560
0.561217620 0.752577390 0.468642970
0.644858330 0.752427070 0.289786080
0.688970140 0.803232570 0.499716150
0.645693680 0.417762460 0.335335770
0.673869240 0.402374170 0.487532720
0.527712310 0.289602620 0.395197970
0.561242670 0.364447270 0.282913110
0.526940980 0.416573740 0.566049760
0.547019500 0.297344220 0.569139710
0.605654450 0.434419630 0.659354770
0.626637770 0.356957350 0.657689350
0.628699710 0.269707520 0.279767000
0.613530130 0.220335520 0.364616030
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)
0.21675191 0.52662431 0.32825367
0.26885896 0.39621944 0.28046928
0.13850918 0.45524284 0.22972632
0.64790536 0.64100464 0.48384506
0.55746626 0.58456080 0.50564601
0.59351924 0.77626575 0.48336169
0.27048326 0.48941637 0.28668371
0.17010484 0.53485827 0.24748322
0.36164987 0.53937101 0.36259727
0.44608865 0.47127910 0.35193730
0.37596366 0.42107045 0.48872899
0.60932755 0.57743939 0.44183388
0.64179205 0.72664363 0.43827233
0.63473206 0.42226094 0.43313871
0.56955029 0.32145770 0.36265232
0.56423908 0.36735177 0.55831289
0.28295051 0.52086199 0.18786440
0.31008096 0.51119798 0.35763343
0.19465690 0.56185489 0.15395776
0.13464612 0.59518549 0.27570136
0.59878276 0.58519370 0.33272478
0.62613195 0.50062058 0.45996244
0.63795953 0.71465176 0.32792372
0.68875691 0.76911868 0.45420305
0.39468155 0.47435840 0.40377783
0.34692060 0.45918562 0.57403005
0.45565701 0.55939208 0.34002888
0.58885442 0.37036861 0.44986354
0.59975852 0.38599539 0.64260491
0.60405650 0.25820667 0.32365265
0.20523659 0.49806455 0.38680562
0.22486699 0.57744746 0.35213172
0.25787611 0.54280739 0.15776662
0.26357502 0.37290698 0.34598146
0.30049208 0.37690875 0.25374411
0.24203208 0.37947754 0.23569599
0.11195690 0.46179423 0.17981238
0.12291326 0.43792908 0.29211935
0.16070439 0.41512438 0.20633184
0.17584761 0.58421661 0.11048433
0.10616815 0.58278189 0.30157481
0.37803380 0.55885328 0.27324923
0.36126434 0.59766333 0.42451603
0.47530547 0.42785224 0.41170460
0.45145713 0.44787690 0.25917620
0.34469714 0.37158605 0.44803925
0.41610192 0.38745588 0.52645450
0.31556166 0.47608770 0.56197843
0.36292007 0.49030377 0.61706516
0.49108997 0.56449200 0.31804908
0.45523048 0.58020828 0.40297611
0.64051364 0.64095885 0.55606199
0.68215700 0.62375833 0.47255750
0.61272975 0.62484480 0.30548465
0.55572704 0.57875539 0.57858407
0.54523252 0.53591975 0.47640817
0.53680355 0.62740034 0.48206898
0.59268104 0.82680608 0.45399736
0.59561923 0.78200142 0.55637556
0.56121762 0.75257739 0.46864297
0.64485833 0.75242707 0.28978608
0.68897014 0.80323257 0.49971615
0.64569368 0.41776246 0.33533577
0.67386924 0.40237417 0.48753272
0.52771231 0.28960262 0.39519797
0.56124267 0.36444727 0.28291311
0.52694098 0.41657374 0.56604976
0.54701950 0.29734422 0.56913971
0.60565445 0.43441963 0.65935477
0.62663777 0.35695735 0.65768935
0.62869971 0.26970752 0.27976700
0.61353013 0.22033552 0.36461603
position of ions in cartesian coordinates (Angst):
6.50255730 10.53248620 4.92380505
8.06576880 7.92438880 4.20703920
4.15527540 9.10485680 3.44589480
19.43716080 12.82009280 7.25767590
16.72398780 11.69121600 7.58469015
17.80557720 15.52531500 7.25042535
8.11449780 9.78832740 4.30025565
5.10314520 10.69716540 3.71224830
10.84949610 10.78742020 5.43895905
13.38265950 9.42558200 5.27905950
11.27890980 8.42140900 7.33093485
18.27982650 11.54878780 6.62750820
19.25376150 14.53287260 6.57408495
19.04196180 8.44521880 6.49708065
17.08650870 6.42915400 5.43978480
16.92717240 7.34703540 8.37469335
8.48851530 10.41723980 2.81796600
9.30242880 10.22395960 5.36450145
5.83970700 11.23709780 2.30936640
4.03938360 11.90370980 4.13552040
17.96348280 11.70387400 4.99087170
18.78395850 10.01241160 6.89943660
19.13878590 14.29303520 4.91885580
20.66270730 15.38237360 6.81304575
11.84044650 9.48716800 6.05666745
10.40761800 9.18371240 8.61045075
13.66971030 11.18784160 5.10043320
17.66563260 7.40737220 6.74795310
17.99275560 7.71990780 9.63907365
18.12169500 5.16413340 4.85478975
6.15709770 9.96129100 5.80208430
6.74600970 11.54894920 5.28197580
7.73628330 10.85614780 2.36649930
7.90725060 7.45813960 5.18972190
9.01476240 7.53817500 3.80616165
7.26096240 7.58955080 3.53543985
3.35870700 9.23588460 2.69718570
3.68739780 8.75858160 4.38179025
4.82113170 8.30248760 3.09497760
5.27542830 11.68433220 1.65726495
3.18504450 11.65563780 4.52362215
11.34101400 11.17706560 4.09873845
10.83793020 11.95326660 6.36774045
14.25916410 8.55704480 6.17556900
13.54371390 8.95753800 3.88764300
10.34091420 7.43172100 6.72058875
12.48305760 7.74911760 7.89681750
9.46684980 9.52175400 8.42967645
10.88760210 9.80607540 9.25597740
14.73269910 11.28984000 4.77073620
13.65691440 11.60416560 6.04464165
19.21540920 12.81917700 8.34092985
20.46471000 12.47516660 7.08836250
18.38189250 12.49689600 4.58226975
16.67181120 11.57510780 8.67876105
16.35697560 10.71839500 7.14612255
16.10410650 12.54800680 7.23103470
17.78043120 16.53612160 6.80996040
17.86857690 15.64002840 8.34563340
16.83652860 15.05154780 7.02964455
19.34574990 15.04854140 4.34679120
20.66910420 16.06465140 7.49574225
19.37081040 8.35524920 5.03003655
20.21607720 8.04748340 7.31299080
15.83136930 5.79205240 5.92796955
16.83728010 7.28894540 4.24369665
15.80822940 8.33147480 8.49074640
16.41058500 5.94688440 8.53709565
18.16963350 8.68839260 9.89032155
18.79913310 7.13914700 9.86534025
18.86099130 5.39415040 4.19650500
18.40590390 4.40671040 5.46924045
--------------------------------------------------------------------------------------------------------
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 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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 2388
Maximum index for augmentation-charges 1433 (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) : 0.1445834E+04 (-0.4422121E+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 = 14815.07094503
-Hartree energ DENC = -20335.12609553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00179804
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03666859
eigenvalues EBANDS = -1103.99927353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1445.83399479 eV
energy without entropy = 1445.79732620 energy(sigma->0) = 1445.82177193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215299E+04 (-0.1139454E+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 = 14815.07094503
-Hartree energ DENC = -20335.12609553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00179804
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05762454
eigenvalues EBANDS = -2319.31926318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.53496110 eV
energy without entropy = 230.47733655 energy(sigma->0) = 230.51575292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5947540E+03 (-0.5913993E+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 = 14815.07094503
-Hartree energ DENC = -20335.12609553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00179804
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02772449
eigenvalues EBANDS = -2914.04337444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.21905022 eV
energy without entropy = -364.24677471 energy(sigma->0) = -364.22829172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6796314E+02 (-0.6771612E+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 = 14815.07094503
-Hartree energ DENC = -20335.12609553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00179804
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03207190
eigenvalues EBANDS = -2982.01086188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.18219025 eV
energy without entropy = -432.21426215 energy(sigma->0) = -432.19288088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1533674E+01 (-0.1530573E+01)
number of electron 183.9999980 magnetization
augmentation part 8.2504491 magnetization
Broyden mixing:
rms(total) = 0.42556E+01 rms(broyden)= 0.42532E+01
rms(prec ) = 0.44153E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -20335.12609553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00179804
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03269552
eigenvalues EBANDS = -2983.54515924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.71586399 eV
energy without entropy = -433.74855951 energy(sigma->0) = -433.72676249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4559659E+02 (-0.1481964E+02)
number of electron 183.9999980 magnetization
augmentation part 6.3476885 magnetization
Broyden mixing:
rms(total) = 0.20755E+01 rms(broyden)= 0.20747E+01
rms(prec ) = 0.21134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -20762.46909858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16156589
PAW double counting = 10130.22125537 -9984.70605623
entropy T*S EENTRO = 0.02468249
eigenvalues EBANDS = -2530.66427164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.11927207 eV
energy without entropy = -388.14395456 energy(sigma->0) = -388.12749957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3451407E+01 (-0.1250007E+01)
number of electron 183.9999980 magnetization
augmentation part 6.0676463 magnetization
Broyden mixing:
rms(total) = 0.10376E+01 rms(broyden)= 0.10374E+01
rms(prec ) = 0.10627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
1.2917 1.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -20903.49729691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22662633
PAW double counting = 15010.36519795 -14865.54415261
entropy T*S EENTRO = 0.02996348
eigenvalues EBANDS = -2393.56085361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.66786474 eV
energy without entropy = -384.69782823 energy(sigma->0) = -384.67785257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1442163E+01 (-0.2183268E+00)
number of electron 183.9999980 magnetization
augmentation part 6.1597406 magnetization
Broyden mixing:
rms(total) = 0.41967E+00 rms(broyden)= 0.41963E+00
rms(prec ) = 0.43831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
2.2958 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -20978.08082211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25281409
PAW double counting = 17270.28569643 -17125.67692230
entropy T*S EENTRO = 0.01350591
eigenvalues EBANDS = -2321.33262397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22570133 eV
energy without entropy = -383.23920724 energy(sigma->0) = -383.23020330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5669456E+00 (-0.5822076E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1319007 magnetization
Broyden mixing:
rms(total) = 0.98453E-01 rms(broyden)= 0.98374E-01
rms(prec ) = 0.11998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.2647 1.0478 1.0478 1.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21062.39157562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42430676
PAW double counting = 18958.74665213 -18814.43058048
entropy T*S EENTRO = 0.02818897
eigenvalues EBANDS = -2240.34839809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65875571 eV
energy without entropy = -382.68694467 energy(sigma->0) = -382.66815203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4798463E-01 (-0.3847865E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1201635 magnetization
Broyden mixing:
rms(total) = 0.95572E-01 rms(broyden)= 0.95423E-01
rms(prec ) = 0.11076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
2.2843 1.2609 0.9867 0.9867 0.5869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21085.60709532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94459511
PAW double counting = 18988.02968421 -18843.66087448
entropy T*S EENTRO = 0.02848817
eigenvalues EBANDS = -2217.65821940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61077108 eV
energy without entropy = -382.63925925 energy(sigma->0) = -382.62026713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2737569E-01 (-0.5200075E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1186306 magnetization
Broyden mixing:
rms(total) = 0.56511E-01 rms(broyden)= 0.56453E-01
rms(prec ) = 0.73554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
2.2149 1.6818 1.0947 1.0947 0.7158 0.7158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21091.33522912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05901905
PAW double counting = 19003.95511303 -18859.56865596
entropy T*S EENTRO = 0.03275562
eigenvalues EBANDS = -2212.03904863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58339539 eV
energy without entropy = -382.61615100 energy(sigma->0) = -382.59431392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2852025E-01 (-0.3521055E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1208822 magnetization
Broyden mixing:
rms(total) = 0.34529E-01 rms(broyden)= 0.34505E-01
rms(prec ) = 0.50022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
2.3872 2.3872 1.0772 1.0772 0.9061 0.9061 0.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21111.04536290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37729970
PAW double counting = 19008.54389222 -18864.09264840
entropy T*S EENTRO = 0.04005032
eigenvalues EBANDS = -2192.69075671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55487513 eV
energy without entropy = -382.59492546 energy(sigma->0) = -382.56822524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1618683E-01 (-0.2323286E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1171295 magnetization
Broyden mixing:
rms(total) = 0.25572E-01 rms(broyden)= 0.25559E-01
rms(prec ) = 0.36005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
2.6240 2.6240 1.1099 1.1099 0.8518 0.8518 0.8474 0.5409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21131.11214406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70346139
PAW double counting = 19002.92529978 -18858.43340406
entropy T*S EENTRO = 0.04350515
eigenvalues EBANDS = -2172.97805714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53868830 eV
energy without entropy = -382.58219345 energy(sigma->0) = -382.55319002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4112625E-03 (-0.1047808E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1163252 magnetization
Broyden mixing:
rms(total) = 0.20099E-01 rms(broyden)= 0.20082E-01
rms(prec ) = 0.28154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
2.7152 2.7152 0.9608 0.9608 1.0992 1.0992 0.9158 0.9158 0.5095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21141.83113854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83230268
PAW double counting = 18988.77086582 -18844.25958772
entropy T*S EENTRO = 0.04321475
eigenvalues EBANDS = -2162.40658467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53827704 eV
energy without entropy = -382.58149179 energy(sigma->0) = -382.55268196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7361679E-02 (-0.8687340E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1137383 magnetization
Broyden mixing:
rms(total) = 0.19779E-01 rms(broyden)= 0.19739E-01
rms(prec ) = 0.25894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
3.4869 2.5243 1.2474 1.2474 1.0721 1.0721 1.0394 0.7514 0.7514 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21150.56793330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90982205
PAW double counting = 18970.55130445 -18826.03496785
entropy T*S EENTRO = 0.04164261
eigenvalues EBANDS = -2153.75815731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.54563872 eV
energy without entropy = -382.58728132 energy(sigma->0) = -382.55951959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7122962E-02 (-0.9724466E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1145264 magnetization
Broyden mixing:
rms(total) = 0.19497E-01 rms(broyden)= 0.19422E-01
rms(prec ) = 0.23318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
3.5923 2.5269 1.3417 1.3417 0.9489 0.9489 1.1545 0.8143 0.8143 0.5592
0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21160.06371280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99228556
PAW double counting = 18955.88648890 -18811.36157231
entropy T*S EENTRO = 0.04123476
eigenvalues EBANDS = -2144.36013642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55276168 eV
energy without entropy = -382.59399644 energy(sigma->0) = -382.56650660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5681169E-02 (-0.1966673E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1133590 magnetization
Broyden mixing:
rms(total) = 0.86366E-02 rms(broyden)= 0.86200E-02
rms(prec ) = 0.11849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
4.3116 2.4666 2.0314 1.0823 1.0823 1.1044 1.1044 0.9253 0.9253 0.5829
0.5829 0.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21163.25301565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01289633
PAW double counting = 18954.31190640 -18809.78925423
entropy T*S EENTRO = 0.04073445
eigenvalues EBANDS = -2141.19436078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.55844285 eV
energy without entropy = -382.59917730 energy(sigma->0) = -382.57202100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8719454E-02 (-0.1571348E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1132859 magnetization
Broyden mixing:
rms(total) = 0.84745E-02 rms(broyden)= 0.84640E-02
rms(prec ) = 0.10228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
4.8619 2.5623 2.2432 1.5929 1.1277 1.1277 0.9806 0.9806 0.9857 0.6878
0.6878 0.4968 0.4968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21169.32169392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04853974
PAW double counting = 18950.46810396 -18805.94396389
entropy T*S EENTRO = 0.04020105
eigenvalues EBANDS = -2135.17099987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56716230 eV
energy without entropy = -382.60736335 energy(sigma->0) = -382.58056265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9606798E-02 (-0.1117592E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1129873 magnetization
Broyden mixing:
rms(total) = 0.69341E-02 rms(broyden)= 0.69144E-02
rms(prec ) = 0.79861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
5.8250 2.6609 2.4192 1.5317 1.1782 1.1782 1.0202 1.0202 0.8849 0.8849
0.6944 0.6944 0.4836 0.4836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21172.33199813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04595658
PAW double counting = 18950.53075630 -18806.00611074
entropy T*S EENTRO = 0.04026087
eigenvalues EBANDS = -2132.16828462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57676910 eV
energy without entropy = -382.61702998 energy(sigma->0) = -382.59018939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3493931E-02 (-0.3391250E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1135804 magnetization
Broyden mixing:
rms(total) = 0.40474E-02 rms(broyden)= 0.40437E-02
rms(prec ) = 0.47458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
6.2807 2.8108 2.4258 1.8091 1.1182 1.1182 1.1421 1.1421 0.8930 0.8930
0.7862 0.7862 0.6440 0.4957 0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21173.69719871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04739575
PAW double counting = 18950.37294986 -18805.84669921
entropy T*S EENTRO = 0.04018790
eigenvalues EBANDS = -2130.80954925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58026303 eV
energy without entropy = -382.62045093 energy(sigma->0) = -382.59365900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4440602E-02 (-0.2731118E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1131304 magnetization
Broyden mixing:
rms(total) = 0.21575E-02 rms(broyden)= 0.21554E-02
rms(prec ) = 0.27074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
6.9315 3.2200 2.3993 1.5815 1.5815 1.1193 1.1193 1.2302 0.8818 0.8818
0.9455 0.9455 0.6863 0.6863 0.4895 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21174.42122073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04544126
PAW double counting = 18954.48916754 -18809.96314220
entropy T*S EENTRO = 0.04014568
eigenvalues EBANDS = -2130.08774581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58470363 eV
energy without entropy = -382.62484932 energy(sigma->0) = -382.59808553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3095855E-02 (-0.1131534E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1130914 magnetization
Broyden mixing:
rms(total) = 0.13397E-02 rms(broyden)= 0.13386E-02
rms(prec ) = 0.17081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
7.5894 3.7511 2.2930 2.2930 1.8039 1.1815 1.1815 1.0939 1.0939 0.9102
0.9102 0.8418 0.8418 0.7332 0.7332 0.4905 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21174.95159150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04098469
PAW double counting = 18956.83510957 -18812.30865922
entropy T*S EENTRO = 0.04009423
eigenvalues EBANDS = -2129.55638790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58779949 eV
energy without entropy = -382.62789372 energy(sigma->0) = -382.60116423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2467176E-02 (-0.1357946E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1131958 magnetization
Broyden mixing:
rms(total) = 0.83941E-03 rms(broyden)= 0.83850E-03
rms(prec ) = 0.10118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
7.8858 4.3035 2.5087 2.5087 1.4125 1.4125 1.3072 1.1167 1.1167 0.8963
0.8963 0.9940 0.9940 0.7315 0.7315 0.7329 0.4904 0.4904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21175.15743776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03540390
PAW double counting = 18957.66751450 -18813.14049427
entropy T*S EENTRO = 0.04007899
eigenvalues EBANDS = -2129.34798265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59026667 eV
energy without entropy = -382.63034565 energy(sigma->0) = -382.60362633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7638586E-03 (-0.3410939E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1132212 magnetization
Broyden mixing:
rms(total) = 0.98698E-03 rms(broyden)= 0.98551E-03
rms(prec ) = 0.11237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
7.9543 4.3958 2.5528 2.5528 1.6146 1.6146 1.1175 1.1175 1.1837 1.1837
0.9056 0.9056 1.0421 0.8200 0.8200 0.7187 0.7187 0.4905 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21175.21913879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03405367
PAW double counting = 18957.36747189 -18812.84044404
entropy T*S EENTRO = 0.04011429
eigenvalues EBANDS = -2129.28573817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59103052 eV
energy without entropy = -382.63114482 energy(sigma->0) = -382.60440195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3994724E-03 (-0.1449030E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1131952 magnetization
Broyden mixing:
rms(total) = 0.29612E-03 rms(broyden)= 0.29451E-03
rms(prec ) = 0.38943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7413
8.3139 4.9213 2.6729 2.6729 1.7821 1.7821 1.2975 1.2975 1.1048 1.1048
0.9200 0.9200 0.9899 0.9899 0.8147 0.8147 0.7230 0.7230 0.4905 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21175.24100705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03347507
PAW double counting = 18956.39557028 -18811.86878091
entropy T*S EENTRO = 0.04009918
eigenvalues EBANDS = -2129.26343720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59143000 eV
energy without entropy = -382.63152918 energy(sigma->0) = -382.60479639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2462285E-03 (-0.1390846E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1131675 magnetization
Broyden mixing:
rms(total) = 0.46050E-03 rms(broyden)= 0.45972E-03
rms(prec ) = 0.50432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7205
8.3518 5.0504 2.6992 2.6992 1.7818 1.7818 1.1530 1.1530 1.1445 1.1445
1.1636 1.1636 0.9184 0.9184 0.8895 0.8442 0.8442 0.7246 0.7246 0.4905
0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21175.27469968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03358829
PAW double counting = 18956.38623731 -18811.85961397
entropy T*S EENTRO = 0.04009040
eigenvalues EBANDS = -2129.22992920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59167622 eV
energy without entropy = -382.63176663 energy(sigma->0) = -382.60503969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4994075E-04 (-0.1961229E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1131571 magnetization
Broyden mixing:
rms(total) = 0.27007E-03 rms(broyden)= 0.26998E-03
rms(prec ) = 0.30980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7770
8.5331 5.5581 2.8805 2.8805 2.0197 1.7380 1.5356 1.5356 1.1106 1.1106
1.2286 1.2286 0.9230 0.9230 0.8610 0.8610 0.9030 0.8309 0.7253 0.7253
0.4905 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21175.28102559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03370947
PAW double counting = 18956.53940266 -18812.01274602
entropy T*S EENTRO = 0.04008336
eigenvalues EBANDS = -2129.22380067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59172617 eV
energy without entropy = -382.63180952 energy(sigma->0) = -382.60508728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1003934E-03 (-0.4695906E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1131555 magnetization
Broyden mixing:
rms(total) = 0.19987E-03 rms(broyden)= 0.19977E-03
rms(prec ) = 0.22322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7509
8.5578 5.7986 3.1667 2.6427 2.2935 1.5118 1.4309 1.4309 1.2580 1.2580
1.1293 1.1293 0.9162 0.9162 0.9620 0.9620 0.8223 0.8223 0.8358 0.7224
0.7224 0.4905 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21175.28752159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03349467
PAW double counting = 18956.56886593 -18812.04217417
entropy T*S EENTRO = 0.04007525
eigenvalues EBANDS = -2129.21721727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59182656 eV
energy without entropy = -382.63190181 energy(sigma->0) = -382.60518498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1440457E-04 (-0.8994762E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1131578 magnetization
Broyden mixing:
rms(total) = 0.12102E-03 rms(broyden)= 0.12096E-03
rms(prec ) = 0.14225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7378
8.5831 5.9095 3.3433 2.4384 2.3030 1.7493 1.2390 1.2390 1.4186 1.4186
1.1197 1.1197 0.9164 0.9164 1.0669 1.0669 0.9183 0.8445 0.8445 0.8256
0.7232 0.7232 0.4905 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21175.29069016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03349453
PAW double counting = 18956.56350263 -18812.03683116
entropy T*S EENTRO = 0.04008137
eigenvalues EBANDS = -2129.21404881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59184096 eV
energy without entropy = -382.63192234 energy(sigma->0) = -382.60520142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1976216E-04 (-0.7162071E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1131621 magnetization
Broyden mixing:
rms(total) = 0.80361E-04 rms(broyden)= 0.80309E-04
rms(prec ) = 0.98403E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7649
8.6134 6.2239 3.4917 2.4796 2.3364 2.3364 1.2446 1.2446 1.4186 1.4186
1.2842 1.1050 1.1050 0.9176 0.9176 1.0281 1.0281 0.9787 0.8553 0.8553
0.8128 0.7231 0.7231 0.4905 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21175.29537320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03354927
PAW double counting = 18956.59727571 -18812.07058490
entropy T*S EENTRO = 0.04008396
eigenvalues EBANDS = -2129.20946219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59186073 eV
energy without entropy = -382.63194469 energy(sigma->0) = -382.60522205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2189582E-04 (-0.4911303E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1131580 magnetization
Broyden mixing:
rms(total) = 0.46100E-04 rms(broyden)= 0.46010E-04
rms(prec ) = 0.57400E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8272
8.8055 6.6907 4.2771 2.6770 2.6770 2.0343 2.0343 1.1912 1.1912 1.3365
1.3365 1.1000 1.1000 1.2011 1.2011 0.9169 0.9169 0.9793 0.8387 0.8387
0.8684 0.8684 0.7231 0.7231 0.4905 0.4905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21175.30209509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03362213
PAW double counting = 18956.62898174 -18812.10228568
entropy T*S EENTRO = 0.04008424
eigenvalues EBANDS = -2129.20284059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59188262 eV
energy without entropy = -382.63196686 energy(sigma->0) = -382.60524403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1426439E-04 (-0.4862012E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1131554 magnetization
Broyden mixing:
rms(total) = 0.41625E-04 rms(broyden)= 0.41612E-04
rms(prec ) = 0.46183E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8317
8.9152 6.8744 4.5829 2.7075 2.7075 2.0914 2.0914 1.2121 1.2121 1.3319
1.3319 1.1084 1.1084 1.2564 1.2564 0.9175 0.9175 0.4905 0.4905 0.9781
0.9781 0.8463 0.8463 0.7232 0.7232 0.9366 0.8193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21175.30897352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03370124
PAW double counting = 18956.60487636 -18812.07818273
entropy T*S EENTRO = 0.04008336
eigenvalues EBANDS = -2129.19605223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59189689 eV
energy without entropy = -382.63198024 energy(sigma->0) = -382.60525800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4288182E-05 (-0.1675575E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1131554 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.07094503
-Hartree energ DENC = -21175.30808654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03359939
PAW double counting = 18956.57605145 -18812.04934419
entropy T*S EENTRO = 0.04008252
eigenvalues EBANDS = -2129.19685444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59190117 eV
energy without entropy = -382.63198370 energy(sigma->0) = -382.60526202
--------------------------------------------------------------------------------------------------------
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 -57.4819 2 -57.3341 3 -57.9204 4 -57.6445 5 -57.5457
6 -58.0738 7 -92.9384 8 -93.4339 9 -92.8534 10 -92.7427
11 -92.7612 12 -93.1467 13 -93.6271 14 -93.2274 15 -92.8048
16 -92.9970 17 -79.2583 18 -79.5161 19 -80.3769 20 -80.1817
21 -79.5816 22 -79.9288 23 -80.5163 24 -80.2884 25 -71.8831
26 -72.2875 27 -72.0000 28 -72.0459 29 -72.5796 30 -72.2930
31 -41.6232 32 -41.5209 33 -43.3091 34 -41.1400 35 -41.0972
36 -41.2002 37 -41.7226 38 -41.7566 39 -41.6853 40 -44.6863
41 -44.6183 42 -39.5046 43 -39.6996 44 -39.6261 45 -39.8620
46 -39.6194 47 -39.8297 48 -42.9752 49 -42.9847 50 -41.7990
51 -42.5158 52 -41.8598 53 -41.7850 54 -43.5577 55 -41.4684
56 -41.2931 57 -41.3310 58 -41.8371 59 -41.8601 60 -41.7881
61 -44.8392 62 -44.7846 63 -39.8845 64 -39.9735 65 -39.8382
66 -39.7649 67 -39.8981 68 -39.9085 69 -43.2885 70 -43.2629
71 -43.0166 72 -43.0420
E-fermi : -5.2138 XC(G=0): -1.0270 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0827 2.00000
2 -24.9498 2.00000
3 -24.5404 2.00000
4 -24.3885 2.00000
5 -24.2405 2.00000
6 -23.9187 2.00000
7 -23.7053 2.00000
8 -23.3881 2.00000
9 -20.7835 2.00000
10 -20.4925 2.00000
11 -20.4350 2.00000
12 -20.1250 2.00000
13 -19.6454 2.00000
14 -19.2810 2.00000
15 -17.3987 2.00000
16 -17.1671 2.00000
17 -16.9054 2.00000
18 -16.6309 2.00000
19 -16.4092 2.00000
20 -16.1989 2.00000
21 -13.7773 2.00000
22 -13.5199 2.00000
23 -13.4551 2.00000
24 -13.1172 2.00000
25 -12.9059 2.00000
26 -12.7199 2.00000
27 -12.5685 2.00000
28 -12.4495 2.00000
29 -12.2965 2.00000
30 -11.9685 2.00000
31 -11.7804 2.00000
32 -11.6945 2.00000
33 -11.4321 2.00000
34 -11.4291 2.00000
35 -11.3638 2.00000
36 -10.6553 2.00000
37 -10.6232 2.00000
38 -10.3777 2.00000
39 -10.3425 2.00000
40 -10.1107 2.00000
41 -10.0615 2.00000
42 -9.8910 2.00000
43 -9.8706 2.00000
44 -9.7946 2.00000
45 -9.7325 2.00000
46 -9.6641 2.00000
47 -9.5756 2.00000
48 -9.5391 2.00000
49 -9.4895 2.00000
50 -9.3389 2.00000
51 -9.3224 2.00000
52 -9.1141 2.00000
53 -9.0791 2.00000
54 -9.0142 2.00000
55 -8.9254 2.00000
56 -8.9090 2.00000
57 -8.8194 2.00000
58 -8.7319 2.00000
59 -8.5901 2.00000
60 -8.4979 2.00000
61 -8.4762 2.00000
62 -8.2697 2.00000
63 -8.2505 2.00000
64 -8.1868 2.00000
65 -8.0403 2.00000
66 -7.9833 2.00000
67 -7.8950 2.00000
68 -7.8263 2.00000
69 -7.7976 2.00000
70 -7.7218 2.00000
71 -7.5178 2.00000
72 -7.4765 2.00000
73 -7.4344 2.00000
74 -7.3029 2.00000
75 -7.2642 2.00000
76 -7.1089 2.00000
77 -7.0826 2.00000
78 -6.9200 2.00000
79 -6.9121 2.00000
80 -6.8323 2.00000
81 -6.7563 2.00000
82 -6.6342 2.00000
83 -6.6303 2.00000
84 -6.4225 2.00000
85 -6.2154 2.00000
86 -6.0136 2.00000
87 -5.8327 2.00011
88 -5.6988 2.00322
89 -5.6814 2.00463
90 -5.4372 2.06677
91 -5.3829 2.00147
92 -5.3550 1.92380
93 -0.8466 -0.00000
94 -0.7245 -0.00000
95 -0.4697 -0.00000
96 -0.3186 -0.00000
97 -0.2223 -0.00000
98 -0.1211 -0.00000
99 -0.0667 -0.00000
100 -0.0033 -0.00000
101 0.1631 0.00000
102 0.2038 0.00000
103 0.2112 0.00000
104 0.3415 0.00000
105 0.3788 0.00000
106 0.3931 0.00000
107 0.4864 0.00000
108 0.5061 0.00000
109 0.5198 0.00000
110 0.5976 0.00000
111 0.6143 0.00000
112 0.6612 0.00000
113 0.6971 0.00000
114 0.7103 0.00000
115 0.7683 0.00000
116 0.7717 0.00000
117 0.8048 0.00000
118 0.8284 0.00000
119 0.8467 0.00000
120 0.8832 0.00000
121 0.9034 0.00000
122 0.9151 0.00000
123 0.9775 0.00000
124 1.0229 0.00000
125 1.0590 0.00000
126 1.0774 0.00000
127 1.0905 0.00000
128 1.1163 0.00000
129 1.1482 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
10.174 13.528 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.528 17.988 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423
-0.004 -0.005 8.435 -0.003 0.005 -18.641 0.005 -0.010
-0.010 -0.014 -0.003 8.430 -0.002 0.005 -18.632 0.003
0.003 0.004 0.005 -0.002 8.423 -0.010 0.003 -18.618
total augmentation occupancy for first ion, spin component: 1
7.271 -3.084 0.098 0.199 -0.034 0.014 0.031 -0.006
-3.084 1.335 -0.074 -0.158 0.034 -0.008 -0.017 0.003
0.098 -0.074 1.591 -0.001 -0.006 0.138 -0.003 0.006
0.199 -0.158 -0.001 1.588 0.003 -0.003 0.131 -0.002
-0.034 0.034 -0.006 0.003 1.607 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 0.006 -0.002 0.125 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 4764.84179 4345.79474 5704.42172 622.43922 -484.64053 1219.06769
Hartree 6751.95684 6465.20105 7958.14862 561.09569 -418.21061 1193.99277
E(xc) -723.48595 -723.88443 -723.82495 0.11582 -0.35281 -0.16238
Local -13503.65842-12802.13682-15635.51010 -1183.59060 883.52819 -2416.05550
n-local -63.83118 -60.34489 -60.92190 -1.29396 1.38037 -2.08964
augment 10.68887 10.09034 9.82756 -0.20560 1.31306 -0.00879
Kinetic 2744.20266 2740.54423 2722.05965 4.06954 17.92444 7.83808
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5226495 -11.9730342 -13.0366611 2.6301249 0.9421151 2.5822239
in kB -1.1611601 -2.1314360 -2.3207825 0.4682140 0.1677150 0.4596867
external PRESSURE = -1.8711262 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 -.313E+02 -.107E+03 -.101E+03 0.300E+02 0.103E+03 -.114E+01 0.130E+01 0.328E+01 0.586E-04 -.205E-04 0.438E-04
0.608E+02 0.184E+03 0.265E+02 -.605E+02 -.181E+03 -.262E+02 -.405E+00 -.312E+01 -.321E+00 0.750E-04 0.207E-04 0.384E-04
0.157E+03 0.113E+03 0.260E+02 -.155E+03 -.110E+03 -.257E+02 -.173E+01 -.256E+01 -.232E+00 0.361E-04 0.261E-04 0.197E-04
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0.737E+02 -.698E+02 -.122E+03 -.708E+02 0.712E+02 0.121E+03 -.394E+01 -.204E+01 -.493E+00 -.236E-04 0.122E-04 -.532E-05
0.529E+02 -.150E+03 -.604E+02 -.509E+02 0.149E+03 0.592E+02 -.203E+01 0.168E+01 0.121E+01 -.726E-06 -.723E-04 0.290E-04
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0.881E+02 -.614E+02 -.107E+03 -.951E+02 0.592E+02 0.125E+03 0.669E+01 0.220E+01 -.174E+02 0.200E-03 -.652E-04 0.104E-03
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0.456E+00 0.636E+02 -.237E+02 -.922E+00 -.645E+02 0.258E+02 0.272E+00 0.751E+00 -.213E+01 -.595E-04 0.211E-04 0.531E-04
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-.740E+02 0.184E+03 0.102E+03 0.596E+02 -.185E+03 -.109E+03 0.142E+02 0.137E+01 0.633E+01 0.527E-04 0.698E-04 0.598E-04
0.448E+02 0.278E+02 -.721E+02 -.464E+02 -.305E+02 0.764E+02 0.161E+01 0.269E+01 -.422E+01 0.104E-04 0.285E-05 0.752E-05
0.986E+01 -.741E+02 -.425E+02 -.871E+01 0.789E+02 0.443E+02 -.117E+01 -.484E+01 -.176E+01 0.119E-04 -.129E-04 0.108E-04
0.453E+02 -.491E+02 0.771E+02 -.513E+02 0.527E+02 -.809E+02 0.601E+01 -.363E+01 0.386E+01 0.147E-04 -.121E-04 0.137E-04
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0.725E+02 0.140E+02 0.469E+02 -.764E+02 -.135E+02 -.506E+02 0.389E+01 -.588E+00 0.365E+01 0.462E-05 0.292E-05 -.107E-05
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0.388E+01 0.680E+02 0.276E+02 -.652E+00 -.719E+02 -.294E+02 -.323E+01 0.396E+01 0.173E+01 0.107E-04 0.345E-05 0.179E-05
0.658E+02 -.591E+02 0.935E+02 -.704E+02 0.629E+02 -.991E+02 0.463E+01 -.387E+01 0.566E+01 0.195E-05 -.811E-05 -.507E-05
0.114E+03 0.480E+00 -.448E+02 -.121E+03 -.234E+01 0.481E+02 0.733E+01 0.186E+01 -.332E+01 0.182E-05 -.120E-04 0.184E-04
-.669E+01 -.348E+02 0.507E+02 0.763E+01 0.357E+02 -.537E+02 -.116E+01 -.905E+00 0.292E+01 -.142E-04 -.226E-04 0.331E-04
0.102E+02 -.631E+02 -.295E+02 -.102E+02 0.655E+02 0.314E+02 0.350E-01 -.243E+01 -.190E+01 -.178E-05 -.366E-04 -.340E-05
-.126E+02 0.342E+02 -.102E+02 0.141E+02 -.355E+02 0.117E+02 -.163E+01 0.164E+01 -.171E+01 -.437E-04 0.796E-05 -.593E-05
-.726E+01 0.275E+02 0.556E+02 0.744E+01 -.288E+02 -.588E+02 -.395E+00 0.944E+00 0.300E+01 -.237E-04 -.640E-06 0.223E-04
0.272E+02 0.604E+02 -.249E+01 -.291E+02 -.625E+02 0.134E+01 0.191E+01 0.203E+01 0.128E+01 0.133E-04 0.286E-04 -.388E-05
-.161E+02 0.433E+02 -.324E+02 0.186E+02 -.447E+02 0.336E+02 -.251E+01 0.143E+01 -.118E+01 -.262E-04 0.246E-04 -.286E-04
0.866E+02 -.198E+02 -.258E+02 -.935E+02 0.221E+02 0.245E+02 0.674E+01 -.232E+01 0.125E+01 0.579E-04 -.128E-04 -.983E-05
-.183E+02 -.443E+02 -.785E+02 0.217E+02 0.487E+02 0.832E+02 -.339E+01 -.432E+01 -.465E+01 -.265E-04 -.268E-04 -.551E-04
-.506E+02 -.242E+02 0.430E+02 0.530E+02 0.249E+02 -.441E+02 -.493E+01 -.534E+00 0.164E+01 0.164E-04 -.162E-05 -.129E-04
0.413E+01 -.588E+02 -.594E+02 -.419E+01 0.617E+02 0.654E+02 0.193E+00 -.287E+01 -.618E+01 -.309E-04 -.440E-05 0.324E-04
-.201E+02 -.113E+02 -.857E+02 0.193E+02 0.113E+02 0.908E+02 0.106E+01 0.331E-01 -.514E+01 -.335E-05 0.164E-05 -.197E-05
-.965E+02 0.152E+02 -.724E+01 0.102E+03 -.168E+02 0.652E+01 -.504E+01 0.175E+01 0.819E+00 -.860E-05 -.179E-05 -.632E-05
-.386E+02 -.586E+02 0.807E+02 0.417E+02 0.647E+02 -.840E+02 -.327E+01 -.631E+01 0.347E+01 0.748E-05 0.629E-05 -.166E-04
0.129E+02 -.930E+01 -.842E+02 -.129E+02 0.884E+01 0.893E+02 0.356E+00 0.603E+00 -.533E+01 -.640E-05 0.488E-05 0.759E-05
0.348E+02 0.321E+02 -.173E+01 -.372E+02 -.357E+02 0.313E+00 0.159E+01 0.433E+01 0.185E+01 -.812E-05 0.128E-05 -.136E-05
0.468E+02 -.587E+02 -.495E+01 -.496E+02 0.622E+02 0.355E+01 0.286E+01 -.397E+01 0.165E+01 -.663E-05 0.265E-05 0.986E-06
0.111E+02 -.821E+02 0.142E+02 -.113E+02 0.870E+02 -.163E+02 0.190E+00 -.491E+01 0.211E+01 -.321E-05 -.240E-04 0.959E-05
0.391E+01 -.363E+02 -.732E+02 -.365E+01 0.369E+02 0.784E+02 -.226E+00 -.576E+00 -.530E+01 -.264E-05 -.126E-04 0.168E-04
0.621E+02 -.157E+02 0.116E+00 -.668E+02 0.133E+02 -.120E+01 0.478E+01 0.227E+01 0.107E+01 -.270E-05 -.149E-04 0.529E-05
-.330E+02 -.895E+02 0.875E+02 0.348E+02 0.958E+02 -.927E+02 -.177E+01 -.634E+01 0.508E+01 0.405E-05 -.108E-04 -.218E-04
-.373E+02 -.900E+02 -.728E+02 0.376E+02 0.962E+02 0.788E+02 -.304E+00 -.600E+01 -.591E+01 -.860E-05 -.223E-04 0.822E-05
-.469E+02 0.149E+02 0.521E+02 0.476E+02 -.151E+02 -.549E+02 -.659E+00 0.119E+00 0.294E+01 0.192E-04 0.257E-04 -.919E-05
-.726E+02 0.264E+02 -.190E+02 0.752E+02 -.274E+02 0.208E+02 -.249E+01 0.809E+00 -.172E+01 0.181E-04 0.710E-05 0.712E-05
0.361E+02 0.455E+02 0.514E+00 -.387E+02 -.468E+02 0.476E+00 0.264E+01 0.133E+01 -.965E+00 -.514E-04 0.883E-05 0.151E-04
0.548E+01 0.185E+01 0.533E+02 -.601E+01 -.110E+00 -.557E+02 0.543E+00 -.177E+01 0.247E+01 -.276E-04 0.364E-04 -.161E-04
0.342E+02 -.208E+01 -.294E+02 -.365E+02 0.405E+01 0.296E+02 0.234E+01 -.200E+01 -.239E+00 -.167E-04 0.747E-05 -.117E-05
0.169E+02 0.582E+02 -.251E+02 -.179E+02 -.609E+02 0.255E+02 0.109E+01 0.283E+01 -.338E+00 -.113E-04 -.335E-05 0.541E-05
-.283E+02 -.570E+02 -.575E+02 0.295E+02 0.639E+02 0.594E+02 -.120E+01 -.689E+01 -.186E+01 0.659E-05 0.227E-04 0.855E-05
-.764E+02 0.575E+02 -.468E+02 0.820E+02 -.616E+02 0.484E+02 -.562E+01 0.411E+01 -.166E+01 0.222E-04 -.851E-05 0.590E-05
-.711E+02 0.113E+02 0.649E+02 0.763E+02 -.975E+01 -.697E+02 -.517E+01 -.160E+01 0.476E+01 0.753E-04 0.404E-04 -.586E-04
-.355E+02 0.839E+02 -.325E+02 0.375E+02 -.894E+02 0.369E+02 -.194E+01 0.544E+01 -.431E+01 0.259E-04 -.554E-04 0.698E-04
-----------------------------------------------------------------------------------------------
0.300E+02 -.486E+02 -.350E+02 0.284E-12 -.156E-12 -.377E-12 -.300E+02 0.486E+02 0.350E+02 0.178E-03 -.281E-03 0.852E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50256 10.53249 4.92381 -0.026347 -0.023363 -0.008437
8.06577 7.92439 4.20704 -0.027384 -0.023232 0.005138
4.15528 9.10486 3.44589 -0.002780 -0.000458 -0.011515
19.43716 12.82009 7.25768 0.309824 0.099695 0.124279
16.72399 11.69122 7.58469 -0.994576 -0.693884 -0.712124
17.80558 15.52532 7.25043 0.025267 -0.047091 -0.025157
8.11450 9.78833 4.30026 0.123163 0.027805 0.054309
5.10315 10.69717 3.71225 0.049678 -0.031957 0.073839
10.84950 10.78742 5.43896 -0.267376 -0.081705 -0.172596
13.38266 9.42558 5.27906 0.488212 0.957589 0.583230
11.27891 8.42141 7.33093 -0.107527 -0.086685 -0.278852
18.27983 11.54879 6.62751 -0.208899 0.065844 -0.426962
19.25376 14.53287 6.57408 0.063004 0.071520 -0.006233
19.04196 8.44522 6.49708 0.007083 -0.079746 -0.434179
17.08651 6.42915 5.43978 -0.129805 -0.272674 -0.512738
16.92717 7.34704 8.37469 -0.418838 -0.362603 -0.944636
8.48852 10.41724 2.81797 -0.045266 0.041897 -0.051925
9.30243 10.22396 5.36450 -0.281462 -0.011053 0.033880
5.83971 11.23710 2.30937 -0.074249 0.027194 -0.090173
4.03938 11.90371 4.13552 -0.179143 0.096034 0.049305
17.96348 11.70387 4.99087 0.196514 0.094400 0.381621
18.78396 10.01241 6.89944 0.202119 -0.037656 0.122339
19.13879 14.29304 4.91886 -0.000184 0.034342 0.059839
20.66271 15.38237 6.81305 0.073381 0.052925 -0.151084
11.84045 9.48717 6.05667 -0.194151 -0.200496 -0.057500
10.40762 9.18371 8.61045 0.109374 -0.012492 -0.022625
13.66971 11.18784 5.10043 3.332607 -0.763382 -0.191842
17.66563 7.40737 6.74795 0.136354 0.435428 0.901777
17.99276 7.71991 9.63907 0.572296 0.108328 0.513454
18.12169 5.16413 4.85479 -0.152752 0.186603 0.088199
6.15710 9.96129 5.80208 -0.006407 0.007729 0.021113
6.74601 11.54895 5.28198 -0.017806 -0.012770 -0.005190
7.73628 10.85615 2.36650 0.036100 -0.041843 0.032157
7.90725 7.45814 5.18972 -0.010414 0.006926 0.045513
9.01476 7.53817 3.80616 0.010599 0.018310 -0.017937
7.26096 7.58955 3.53544 -0.005918 -0.026358 -0.020961
3.35871 9.23588 2.69719 0.003587 -0.019941 -0.004015
3.68740 8.75858 4.38179 0.007143 0.006746 -0.017664
4.82113 8.30249 3.09498 -0.007868 -0.008625 -0.012311
5.27543 11.68433 1.65726 0.038330 -0.018101 0.024723
3.18504 11.65564 4.52362 0.089763 0.001546 -0.041094
11.34101 11.17707 4.09874 -0.221547 -0.005815 -0.097408
10.83793 11.95327 6.36774 0.024000 0.021808 0.044641
14.25916 8.55704 6.17557 -0.101885 0.283169 -0.290219
13.54371 8.95754 3.88764 -0.221819 -0.322094 -0.253913
10.34091 7.43172 6.72059 -0.000145 -0.036067 0.132227
12.48306 7.74912 7.89682 -0.016127 0.023687 0.027386
9.46685 9.52175 8.42968 -0.098789 0.013233 -0.014258
10.88760 9.80608 9.25598 0.025783 0.011644 0.035485
14.73270 11.28984 4.77074 -2.547247 0.120032 0.609133
13.65691 11.60417 6.04464 0.135395 0.053184 -0.152003
19.21541 12.81918 8.34093 0.310900 0.095033 -0.040649
20.46471 12.47517 7.08836 0.277992 0.173961 0.105246
18.38189 12.49690 4.58227 -0.173766 -0.146548 0.178127
16.67181 11.57511 8.67876 0.294544 0.148568 -0.195882
16.35698 10.71839 7.14612 -0.797593 0.659357 0.436503
16.10411 12.54801 7.23103 0.086547 -0.541229 0.246788
17.78043 16.53612 6.80996 0.033172 -0.051302 0.007353
17.86858 15.64003 8.34563 0.027689 -0.013611 -0.046285
16.83653 15.05155 7.02964 0.049455 -0.032294 -0.016341
19.34575 15.04854 4.34679 -0.001459 0.018152 -0.028099
20.66910 16.06465 7.49574 0.011390 0.160379 0.121007
19.37081 8.35525 5.03004 0.005432 -0.044139 0.175732
20.21608 8.04748 7.31299 0.066548 -0.139307 0.064602
15.83137 5.79205 5.92797 -0.011394 -0.016290 0.025077
16.83728 7.28895 4.24370 0.009175 -0.033380 0.041537
15.80823 8.33147 8.49075 0.069477 -0.022876 -0.035908
16.41058 5.94688 8.53710 0.071311 0.150268 0.016750
18.16963 8.68839 9.89032 -0.013119 0.026807 0.041880
18.79913 7.13915 9.86534 -0.089482 0.038303 -0.031641
18.86099 5.39415 4.19650 0.044953 -0.002292 -0.031176
18.40590 4.40671 5.46924 0.035360 -0.075085 0.027344
-----------------------------------------------------------------------------------
total drift: -0.006935 -0.034514 0.005308
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.5919011739 eV
energy without entropy= -382.6319836980 energy(sigma->0) = -382.60526202
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.494 0.013 2.179
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.675 1.513 0.014 2.201
5 0.671 1.501 0.017 2.189
6 0.671 1.500 0.017 2.187
7 0.667 0.961 0.335 1.963
8 0.673 0.962 0.321 1.956
9 0.681 0.966 0.270 1.917
10 0.684 0.972 0.223 1.879
11 0.679 0.981 0.235 1.895
12 0.669 0.981 0.350 2.001
13 0.672 0.959 0.319 1.950
14 0.673 0.964 0.276 1.913
15 0.679 0.985 0.240 1.904
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.973 0.005 4.214
19 1.242 2.952 0.010 4.204
20 1.244 2.946 0.010 4.201
21 1.244 2.937 0.010 4.191
22 1.233 2.986 0.004 4.223
23 1.242 2.951 0.010 4.203
24 1.245 2.949 0.011 4.204
25 0.974 2.203 0.006 3.183
26 0.965 2.233 0.014 3.212
27 0.993 2.121 0.015 3.129
28 0.975 2.191 0.006 3.171
29 0.962 2.249 0.014 3.225
30 0.965 2.230 0.014 3.209
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 0.154
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 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.153
44 0.148 0.001 0.000 0.149
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
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 0.140 0.003 0.000 0.143
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.147 0.006 0.000 0.153
55 0.160 0.002 0.000 0.162
56 0.156 0.002 0.000 0.159
57 0.158 0.002 0.000 0.161
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.71 3.04 91.86
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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): 713.009
User time (sec): 641.068
System time (sec): 71.942
Elapsed time (sec): 714.430
Maximum memory used (kb): 1303344.
Average memory used (kb): N/A
Minor page faults: 398021
Major page faults: 0
Voluntary context switches: 14094