iterations/neb0_image07_iter10_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 00:19:56
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- 34 1.10 35 1.10 36 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 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.548 0.583 0.487- 56 1.09 55 1.09 57 1.10 12 1.84
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.451 0.473 0.364- 45 1.47 44 1.50 25 1.72 27 1.74
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 1.84 4 1.86
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 1.50 22 1.64 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 1.72 28 1.76
17 0.285 0.522 0.192- 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 1.64
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.476 0.407- 10 1.72 9 1.75 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.471 0.554 0.366- 51 1.01 50 1.02 10 1.74
28 0.587 0.371 0.448- 14 1.73 16 1.76 15 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.322- 72 1.01 71 1.01 15 1.72
31 0.207 0.498 0.390- 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 0.256- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.295- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.50
45 0.455 0.456 0.269- 10 1.47
46 0.347 0.372 0.450- 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 0.568 0.327- 27 1.02
51 0.476 0.576 0.426- 27 1.01
52 0.638 0.641 0.554- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.546 0.572 0.558- 5 1.09
56 0.529 0.544 0.456- 5 1.09
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.50
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 0.566- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.627 0.270 0.278- 30 1.01
72 0.612 0.221 0.363- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.218205920 0.526325920 0.331134170
0.270218120 0.396170050 0.282288300
0.140012940 0.455082080 0.232411830
0.642192600 0.639605170 0.481407600
0.548223130 0.583174880 0.486767730
0.592028670 0.776630550 0.481433840
0.272165080 0.489360180 0.289389200
0.171544750 0.534817930 0.250109340
0.363667180 0.538465850 0.365313410
0.451391570 0.472738790 0.364325910
0.377876910 0.421510220 0.490187210
0.603319990 0.576002990 0.434462450
0.639631990 0.726141100 0.436721620
0.632701600 0.422988410 0.430115180
0.568086620 0.321336230 0.359685610
0.562607690 0.367594570 0.554160230
0.284752780 0.522342540 0.191528300
0.312186660 0.509710130 0.360236930
0.196056160 0.560712440 0.155905940
0.136214270 0.595828180 0.277121080
0.599728050 0.584054390 0.324304310
0.622200990 0.500971400 0.457854840
0.635246040 0.715363350 0.326155670
0.687161880 0.767572620 0.452349550
0.398160840 0.475501770 0.407215580
0.348825560 0.459188550 0.575288980
0.470744530 0.554483280 0.366333080
0.587486990 0.370928600 0.448283360
0.597964910 0.386268450 0.641170130
0.602913070 0.258804470 0.322122840
0.206641210 0.497680180 0.389597390
0.226102510 0.577126180 0.355294450
0.259246430 0.542523900 0.160745430
0.265061680 0.373142840 0.348089940
0.301929500 0.377079290 0.255560720
0.243440730 0.379030600 0.237621810
0.113494830 0.461274910 0.182344150
0.124468730 0.437330750 0.294603630
0.162420900 0.415270540 0.208791870
0.177532430 0.583734350 0.112634170
0.107812400 0.583535120 0.303170320
0.380001730 0.558498800 0.275584390
0.362526620 0.597290890 0.426368260
0.476864710 0.422302090 0.418426410
0.454994890 0.456316390 0.268943400
0.346555290 0.372273280 0.449507950
0.417477210 0.387168070 0.528961370
0.317298030 0.475671450 0.564247630
0.364833200 0.489552460 0.619112710
0.496837010 0.568380970 0.326802630
0.476475730 0.576315230 0.426185060
0.637813750 0.641024700 0.554449430
0.676152190 0.620848060 0.469073550
0.612446500 0.626276900 0.302223310
0.546267700 0.572253490 0.557935760
0.528688200 0.543787200 0.455614260
0.531658770 0.631184360 0.472569700
0.591254660 0.827051920 0.451996680
0.594063570 0.782155920 0.554378570
0.559942190 0.752507480 0.466222230
0.643312430 0.752780850 0.288255710
0.687562800 0.802578230 0.496940190
0.644313210 0.418061120 0.333261950
0.671970320 0.402788780 0.484844540
0.526163380 0.289744700 0.392521780
0.559720050 0.364544940 0.280181730
0.525637250 0.416985000 0.561348660
0.545573830 0.298071240 0.566499850
0.604574080 0.435030100 0.656687260
0.625159970 0.357122620 0.654874350
0.627469330 0.270055760 0.278130020
0.612400410 0.221276190 0.363420690
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)
0.21820592 0.52632592 0.33113417
0.27021812 0.39617005 0.28228830
0.14001294 0.45508208 0.23241183
0.64219260 0.63960517 0.48140760
0.54822313 0.58317488 0.48676773
0.59202867 0.77663055 0.48143384
0.27216508 0.48936018 0.28938920
0.17154475 0.53481793 0.25010934
0.36366718 0.53846585 0.36531341
0.45139157 0.47273879 0.36432591
0.37787691 0.42151022 0.49018721
0.60331999 0.57600299 0.43446245
0.63963199 0.72614110 0.43672162
0.63270160 0.42298841 0.43011518
0.56808662 0.32133623 0.35968561
0.56260769 0.36759457 0.55416023
0.28475278 0.52234254 0.19152830
0.31218666 0.50971013 0.36023693
0.19605616 0.56071244 0.15590594
0.13621427 0.59582818 0.27712108
0.59972805 0.58405439 0.32430431
0.62220099 0.50097140 0.45785484
0.63524604 0.71536335 0.32615567
0.68716188 0.76757262 0.45234955
0.39816084 0.47550177 0.40721558
0.34882556 0.45918855 0.57528898
0.47074453 0.55448328 0.36633308
0.58748699 0.37092860 0.44828336
0.59796491 0.38626845 0.64117013
0.60291307 0.25880447 0.32212284
0.20664121 0.49768018 0.38959739
0.22610251 0.57712618 0.35529445
0.25924643 0.54252390 0.16074543
0.26506168 0.37314284 0.34808994
0.30192950 0.37707929 0.25556072
0.24344073 0.37903060 0.23762181
0.11349483 0.46127491 0.18234415
0.12446873 0.43733075 0.29460363
0.16242090 0.41527054 0.20879187
0.17753243 0.58373435 0.11263417
0.10781240 0.58353512 0.30317032
0.38000173 0.55849880 0.27558439
0.36252662 0.59729089 0.42636826
0.47686471 0.42230209 0.41842641
0.45499489 0.45631639 0.26894340
0.34655529 0.37227328 0.44950795
0.41747721 0.38716807 0.52896137
0.31729803 0.47567145 0.56424763
0.36483320 0.48955246 0.61911271
0.49683701 0.56838097 0.32680263
0.47647573 0.57631523 0.42618506
0.63781375 0.64102470 0.55444943
0.67615219 0.62084806 0.46907355
0.61244650 0.62627690 0.30222331
0.54626770 0.57225349 0.55793576
0.52868820 0.54378720 0.45561426
0.53165877 0.63118436 0.47256970
0.59125466 0.82705192 0.45199668
0.59406357 0.78215592 0.55437857
0.55994219 0.75250748 0.46622223
0.64331243 0.75278085 0.28825571
0.68756280 0.80257823 0.49694019
0.64431321 0.41806112 0.33326195
0.67197032 0.40278878 0.48484454
0.52616338 0.28974470 0.39252178
0.55972005 0.36454494 0.28018173
0.52563725 0.41698500 0.56134866
0.54557383 0.29807124 0.56649985
0.60457408 0.43503010 0.65668726
0.62515997 0.35712262 0.65487435
0.62746933 0.27005576 0.27813002
0.61240041 0.22127619 0.36342069
position of ions in cartesian coordinates (Angst):
6.54617760 10.52651840 4.96701255
8.10654360 7.92340100 4.23432450
4.20038820 9.10164160 3.48617745
19.26577800 12.79210340 7.22111400
16.44669390 11.66349760 7.30151595
17.76086010 15.53261100 7.22150760
8.16495240 9.78720360 4.34083800
5.14634250 10.69635860 3.75164010
10.91001540 10.76931700 5.47970115
13.54174710 9.45477580 5.46488865
11.33630730 8.43020440 7.35280815
18.09959970 11.52005980 6.51693675
19.18895970 14.52282200 6.55082430
18.98104800 8.45976820 6.45172770
17.04259860 6.42672460 5.39528415
16.87823070 7.35189140 8.31240345
8.54258340 10.44685080 2.87292450
9.36559980 10.19420260 5.40355395
5.88168480 11.21424880 2.33858910
4.08642810 11.91656360 4.15681620
17.99184150 11.68108780 4.86456465
18.66602970 10.01942800 6.86782260
19.05738120 14.30726700 4.89233505
20.61485640 15.35145240 6.78524325
11.94482520 9.51003540 6.10823370
10.46476680 9.18377100 8.62933470
14.12233590 11.08966560 5.49499620
17.62460970 7.41857200 6.72425040
17.93894730 7.72536900 9.61755195
18.08739210 5.17608940 4.83184260
6.19923630 9.95360360 5.84396085
6.78307530 11.54252360 5.32941675
7.77739290 10.85047800 2.41118145
7.95185040 7.46285680 5.22134910
9.05788500 7.54158580 3.83341080
7.30322190 7.58061200 3.56432715
3.40484490 9.22549820 2.73516225
3.73406190 8.74661500 4.41905445
4.87262700 8.30541080 3.13187805
5.32597290 11.67468700 1.68951255
3.23437200 11.67070240 4.54755480
11.40005190 11.16997600 4.13376585
10.87579860 11.94581780 6.39552390
14.30594130 8.44604180 6.27639615
13.64984670 9.12632780 4.03415100
10.39665870 7.44546560 6.74261925
12.52431630 7.74336140 7.93442055
9.51894090 9.51342900 8.46371445
10.94499600 9.79104920 9.28669065
14.90511030 11.36761940 4.90203945
14.29427190 11.52630460 6.39277590
19.13441250 12.82049400 8.31674145
20.28456570 12.41696120 7.03610325
18.37339500 12.52553800 4.53334965
16.38803100 11.44506980 8.36903640
15.86064600 10.87574400 6.83421390
15.94976310 12.62368720 7.08854550
17.73763980 16.54103840 6.77995020
17.82190710 15.64311840 8.31567855
16.79826570 15.05014960 6.99333345
19.29937290 15.05561700 4.32383565
20.62688400 16.05156460 7.45410285
19.32939630 8.36122240 4.99892925
20.15910960 8.05577560 7.27266810
15.78490140 5.79489400 5.88782670
16.79160150 7.29089880 4.20272595
15.76911750 8.33970000 8.42022990
16.36721490 5.96142480 8.49749775
18.13722240 8.70060200 9.85030890
18.75479910 7.14245240 9.82311525
18.82407990 5.40111520 4.17195030
18.37201230 4.42552380 5.45131035
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2389
Maximum index for augmentation-charges 1424 (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) : 0.1452739E+04 (-0.4424730E+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 = 15103.13483047
-Hartree energ DENC = -20616.39463975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52199247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03093252
eigenvalues EBANDS = -1104.34266142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.73854144 eV
energy without entropy = 1452.76947396 energy(sigma->0) = 1452.74885228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223663E+04 (-0.1147677E+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 = 15103.13483047
-Hartree energ DENC = -20616.39463975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52199247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05422963
eigenvalues EBANDS = -2328.09080783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.07555717 eV
energy without entropy = 229.02132754 energy(sigma->0) = 229.05748063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5903152E+03 (-0.5868999E+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 = 15103.13483047
-Hartree energ DENC = -20616.39463975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52199247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03362040
eigenvalues EBANDS = -2918.38536935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.23961359 eV
energy without entropy = -361.27323398 energy(sigma->0) = -361.25082038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7175132E+02 (-0.7148918E+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 = 15103.13483047
-Hartree energ DENC = -20616.39463975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52199247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03932072
eigenvalues EBANDS = -2990.14238935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.99093326 eV
energy without entropy = -433.03025398 energy(sigma->0) = -433.00404016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1620873E+01 (-0.1618188E+01)
number of electron 183.9999979 magnetization
augmentation part 8.2828505 magnetization
Broyden mixing:
rms(total) = 0.42709E+01 rms(broyden)= 0.42684E+01
rms(prec ) = 0.44304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -20616.39463975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52199247
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03969065
eigenvalues EBANDS = -2991.76363191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.61180590 eV
energy without entropy = -434.65149654 energy(sigma->0) = -434.62503611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4589716E+02 (-0.1475162E+02)
number of electron 183.9999977 magnetization
augmentation part 6.3891798 magnetization
Broyden mixing:
rms(total) = 0.20855E+01 rms(broyden)= 0.20848E+01
rms(prec ) = 0.21239E+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 = 15103.13483047
-Hartree energ DENC = -21044.86098963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.75730326
PAW double counting = 10152.96225401 -10007.47964939
entropy T*S EENTRO = 0.05222998
eigenvalues EBANDS = -2537.52233369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.71464939 eV
energy without entropy = -388.76687937 energy(sigma->0) = -388.73205938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475485E+01 (-0.1324374E+01)
number of electron 183.9999977 magnetization
augmentation part 6.1019651 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.10660E+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 = 15103.13483047
-Hartree energ DENC = -21188.54757700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.94105718
PAW double counting = 15096.38998803 -14951.64061723
entropy T*S EENTRO = 0.04032908
eigenvalues EBANDS = -2397.79888065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23916453 eV
energy without entropy = -385.27949361 energy(sigma->0) = -385.25260756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1436715E+01 (-0.2375839E+00)
number of electron 183.9999976 magnetization
augmentation part 6.1945362 magnetization
Broyden mixing:
rms(total) = 0.43331E+00 rms(broyden)= 0.43325E+00
rms(prec ) = 0.45255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
2.2478 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21262.82732930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.93238879
PAW double counting = 17351.30170430 -17206.77144952
entropy T*S EENTRO = 0.03951981
eigenvalues EBANDS = -2325.85382012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.80244998 eV
energy without entropy = -383.84196979 energy(sigma->0) = -383.81562325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5595447E+00 (-0.9746023E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1712758 magnetization
Broyden mixing:
rms(total) = 0.11280E+00 rms(broyden)= 0.11270E+00
rms(prec ) = 0.13202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
2.2929 1.1411 0.9910 0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21344.92193200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97776188
PAW double counting = 19013.79370050 -18869.56342834
entropy T*S EENTRO = 0.03768967
eigenvalues EBANDS = -2246.94323305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24290526 eV
energy without entropy = -383.28059493 energy(sigma->0) = -383.25546848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6418613E-01 (-0.1639346E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1565071 magnetization
Broyden mixing:
rms(total) = 0.97544E-01 rms(broyden)= 0.97389E-01
rms(prec ) = 0.11355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.3028 1.1802 0.9356 0.8384 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21366.81920050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59425932
PAW double counting = 19118.91583053 -18974.66029346
entropy T*S EENTRO = 0.04405492
eigenvalues EBANDS = -2225.62990601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17871913 eV
energy without entropy = -383.22277405 energy(sigma->0) = -383.19340411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1464596E-01 (-0.2072603E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1570408 magnetization
Broyden mixing:
rms(total) = 0.70511E-01 rms(broyden)= 0.70358E-01
rms(prec ) = 0.86403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
2.2026 1.5920 1.1289 1.1289 0.8803 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21374.68605820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73821379
PAW double counting = 19129.01188815 -18984.72886362
entropy T*S EENTRO = 0.04461806
eigenvalues EBANDS = -2217.92040741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16407317 eV
energy without entropy = -383.20869123 energy(sigma->0) = -383.17894586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3427351E-01 (-0.3125740E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1571747 magnetization
Broyden mixing:
rms(total) = 0.54532E-01 rms(broyden)= 0.54497E-01
rms(prec ) = 0.68074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
2.2459 2.2459 1.1256 1.1256 0.8178 0.6233 0.6233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21393.18961720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02703123
PAW double counting = 19111.14963720 -18966.79968643
entropy T*S EENTRO = 0.05175265
eigenvalues EBANDS = -2199.74545317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12979966 eV
energy without entropy = -383.18155230 energy(sigma->0) = -383.14705054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.9255435E-02 (-0.6291537E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1558163 magnetization
Broyden mixing:
rms(total) = 0.60751E-01 rms(broyden)= 0.60601E-01
rms(prec ) = 0.69834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
2.3418 2.3418 1.0764 1.0764 0.8589 0.8589 0.4164 0.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21408.93744133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27990522
PAW double counting = 19094.19967891 -18949.81481659
entropy T*S EENTRO = 0.05062691
eigenvalues EBANDS = -2184.27503342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12054422 eV
energy without entropy = -383.17117113 energy(sigma->0) = -383.13741986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4354777E-02 (-0.1833975E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1519969 magnetization
Broyden mixing:
rms(total) = 0.55082E-01 rms(broyden)= 0.54986E-01
rms(prec ) = 0.64191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
2.4355 2.4355 1.0677 1.0677 0.9241 0.9241 0.4665 0.4665 0.4157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21414.87961398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38421239
PAW double counting = 19094.47348018 -18950.08265649
entropy T*S EENTRO = 0.05127445
eigenvalues EBANDS = -2178.43942206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11618945 eV
energy without entropy = -383.16746389 energy(sigma->0) = -383.13328093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2282338E-02 (-0.2465884E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1512649 magnetization
Broyden mixing:
rms(total) = 0.33648E-01 rms(broyden)= 0.33525E-01
rms(prec ) = 0.41462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
2.5367 2.5367 1.0924 1.0924 1.0659 1.0659 0.5164 0.5164 0.4927 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21421.08993103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47199546
PAW double counting = 19091.54651022 -18947.14688102
entropy T*S EENTRO = 0.04899646
eigenvalues EBANDS = -2172.32113328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11390711 eV
energy without entropy = -383.16290357 energy(sigma->0) = -383.13023926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.4128216E-02 (-0.1666631E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1515709 magnetization
Broyden mixing:
rms(total) = 0.29775E-01 rms(broyden)= 0.29672E-01
rms(prec ) = 0.37059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
3.2325 2.5248 1.1371 1.1371 1.0935 1.0935 0.9562 0.5610 0.5610 0.3359
0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21428.05555636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54826612
PAW double counting = 19079.45650948 -18935.04794010
entropy T*S EENTRO = 0.05178190
eigenvalues EBANDS = -2165.44763243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11803532 eV
energy without entropy = -383.16981722 energy(sigma->0) = -383.13529596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4267237E-02 (-0.6082131E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1496744 magnetization
Broyden mixing:
rms(total) = 0.19605E-01 rms(broyden)= 0.19550E-01
rms(prec ) = 0.24115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
3.3108 2.4854 1.2777 1.2777 1.0270 1.0270 0.9959 0.9042 0.5379 0.5379
0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21439.62523492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68229565
PAW double counting = 19066.09807646 -18921.67414142
entropy T*S EENTRO = 0.04944650
eigenvalues EBANDS = -2154.02928090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12230256 eV
energy without entropy = -383.17174906 energy(sigma->0) = -383.13878473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8066570E-02 (-0.6361011E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1498018 magnetization
Broyden mixing:
rms(total) = 0.16426E-01 rms(broyden)= 0.16338E-01
rms(prec ) = 0.19796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
4.2145 2.4712 1.6616 1.0986 1.0986 1.1213 1.1213 0.8721 0.8721 0.5308
0.5308 0.3256 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21444.45662617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71471196
PAW double counting = 19064.25355668 -18919.83044186
entropy T*S EENTRO = 0.05048966
eigenvalues EBANDS = -2149.23859547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13036913 eV
energy without entropy = -383.18085879 energy(sigma->0) = -383.14719902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8946682E-02 (-0.2223506E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1496041 magnetization
Broyden mixing:
rms(total) = 0.89130E-02 rms(broyden)= 0.88955E-02
rms(prec ) = 0.10816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
5.0569 2.5545 2.2907 1.0855 1.0855 1.1821 1.0668 1.0668 0.8630 0.8630
0.5272 0.5272 0.3262 0.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21452.28424810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75731155
PAW double counting = 19049.90026333 -18905.47073435
entropy T*S EENTRO = 0.04992236
eigenvalues EBANDS = -2141.46836667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13931581 eV
energy without entropy = -383.18923817 energy(sigma->0) = -383.15595660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9481027E-02 (-0.1498597E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1493508 magnetization
Broyden mixing:
rms(total) = 0.79005E-02 rms(broyden)= 0.78986E-02
rms(prec ) = 0.91207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3981
5.9246 2.7120 2.4691 1.1834 1.1834 1.0381 1.0381 1.0006 1.0006 0.9912
0.7196 0.5297 0.5297 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21456.27041715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76848751
PAW double counting = 19049.58886303 -18905.16026595
entropy T*S EENTRO = 0.05014280
eigenvalues EBANDS = -2137.50214315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14879684 eV
energy without entropy = -383.19893964 energy(sigma->0) = -383.16551111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5499244E-02 (-0.5839429E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1491720 magnetization
Broyden mixing:
rms(total) = 0.39753E-02 rms(broyden)= 0.39588E-02
rms(prec ) = 0.46805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
6.0815 2.8691 2.4950 1.3993 1.3993 1.0091 1.0091 1.1417 1.0188 1.0188
0.7262 0.7262 0.5287 0.5287 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21457.81072089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76972108
PAW double counting = 19052.20523463 -18907.77688662
entropy T*S EENTRO = 0.05019270
eigenvalues EBANDS = -2135.96837305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15429608 eV
energy without entropy = -383.20448878 energy(sigma->0) = -383.17102698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4815875E-02 (-0.2922886E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1490825 magnetization
Broyden mixing:
rms(total) = 0.32777E-02 rms(broyden)= 0.32662E-02
rms(prec ) = 0.37952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
6.7373 3.1638 2.4077 1.7610 1.1010 1.1010 1.1660 1.1660 1.1165 1.1165
0.8180 0.8180 0.7691 0.5290 0.5290 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21458.34039323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76256794
PAW double counting = 19056.97876064 -18912.55020821
entropy T*S EENTRO = 0.05010753
eigenvalues EBANDS = -2135.43648271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15911196 eV
energy without entropy = -383.20921949 energy(sigma->0) = -383.17581447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2955132E-02 (-0.1532106E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1490671 magnetization
Broyden mixing:
rms(total) = 0.32011E-02 rms(broyden)= 0.31964E-02
rms(prec ) = 0.35568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
7.1975 3.3981 2.1990 1.8018 1.8018 1.3475 1.0242 1.0242 1.0820 1.0820
1.0188 1.0188 0.7656 0.7656 0.5289 0.5289 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21458.78187580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75643484
PAW double counting = 19058.58907607 -18914.15961873
entropy T*S EENTRO = 0.04996296
eigenvalues EBANDS = -2134.99258251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16206709 eV
energy without entropy = -383.21203006 energy(sigma->0) = -383.17872141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2019222E-02 (-0.1244729E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1491397 magnetization
Broyden mixing:
rms(total) = 0.95539E-03 rms(broyden)= 0.94187E-03
rms(prec ) = 0.11734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
7.5953 4.2300 2.4315 2.4315 1.4629 1.4629 1.0799 1.0799 1.0220 1.0220
1.0454 1.0454 0.8276 0.7876 0.7876 0.5289 0.5289 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21458.95463257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75154442
PAW double counting = 19058.82171200 -18914.39188025
entropy T*S EENTRO = 0.05006464
eigenvalues EBANDS = -2134.81743063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16408631 eV
energy without entropy = -383.21415095 energy(sigma->0) = -383.18077453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1118658E-02 (-0.5982910E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1490406 magnetization
Broyden mixing:
rms(total) = 0.10077E-02 rms(broyden)= 0.10065E-02
rms(prec ) = 0.11484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
7.8457 4.2644 2.4968 2.4968 1.3383 1.3383 1.2025 1.2025 1.1007 1.1007
1.0014 1.0014 0.9501 0.7793 0.7793 0.7767 0.5289 0.5289 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21459.06914976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75011849
PAW double counting = 19060.03381705 -18915.60421867
entropy T*S EENTRO = 0.05004782
eigenvalues EBANDS = -2134.70235595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16520497 eV
energy without entropy = -383.21525279 energy(sigma->0) = -383.18188758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2748125E-03 (-0.7196349E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1490094 magnetization
Broyden mixing:
rms(total) = 0.68297E-03 rms(broyden)= 0.68279E-03
rms(prec ) = 0.79039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6360
7.9731 4.8260 2.6043 2.6043 1.8341 1.8341 1.0576 1.0576 1.0615 1.0615
1.1597 1.1597 1.0524 0.8820 0.8820 0.7985 0.7985 0.5289 0.5289 0.3261
0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21459.09888904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74963654
PAW double counting = 19059.43180423 -18915.00211321
entropy T*S EENTRO = 0.05002609
eigenvalues EBANDS = -2134.67248047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16547978 eV
energy without entropy = -383.21550588 energy(sigma->0) = -383.18215515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4738526E-03 (-0.2149602E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1490240 magnetization
Broyden mixing:
rms(total) = 0.34872E-03 rms(broyden)= 0.34691E-03
rms(prec ) = 0.40845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
8.3620 5.3643 2.7369 2.5368 1.8874 1.7431 1.4182 1.1081 1.1081 1.0359
1.0359 1.0881 1.0881 0.9001 0.9001 0.8260 0.8038 0.8038 0.5289 0.5289
0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21459.13761051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74909758
PAW double counting = 19058.37091386 -18913.94130529
entropy T*S EENTRO = 0.05001278
eigenvalues EBANDS = -2134.63359813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16595364 eV
energy without entropy = -383.21596642 energy(sigma->0) = -383.18262457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1078231E-03 (-0.3462452E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1490289 magnetization
Broyden mixing:
rms(total) = 0.32475E-03 rms(broyden)= 0.32370E-03
rms(prec ) = 0.36887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
8.4104 5.4650 2.7373 2.7373 1.9091 1.9091 1.3208 1.0694 1.0694 1.0838
1.0838 1.1464 1.1464 1.0034 1.0034 0.5289 0.5289 0.8079 0.8079 0.8371
0.8371 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21459.15729923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74922428
PAW double counting = 19058.40141525 -18913.97189880
entropy T*S EENTRO = 0.05003248
eigenvalues EBANDS = -2134.61407151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16606146 eV
energy without entropy = -383.21609394 energy(sigma->0) = -383.18273895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7133413E-04 (-0.1719198E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1490255 magnetization
Broyden mixing:
rms(total) = 0.29055E-03 rms(broyden)= 0.29037E-03
rms(prec ) = 0.33097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7222
8.6325 5.9357 3.4300 2.5100 2.3362 2.3362 1.3887 1.3887 1.1011 1.1011
1.0471 1.0471 1.0689 1.0689 1.0047 0.9315 0.9315 0.7918 0.7918 0.7781
0.5289 0.5289 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21459.17187060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74921538
PAW double counting = 19058.33195449 -18913.90244020
entropy T*S EENTRO = 0.05001584
eigenvalues EBANDS = -2134.59954378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16613279 eV
energy without entropy = -383.21614863 energy(sigma->0) = -383.18280474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6251455E-04 (-0.2395617E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1490255 magnetization
Broyden mixing:
rms(total) = 0.20686E-03 rms(broyden)= 0.20649E-03
rms(prec ) = 0.22597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
8.6235 6.2187 3.7029 2.4977 2.4977 1.9483 1.9483 1.0999 1.0999 1.3078
1.0621 1.0621 1.0584 1.0584 1.0739 1.0739 0.8993 0.8993 0.7949 0.7949
0.7926 0.5289 0.5289 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21459.19026984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74942385
PAW double counting = 19058.35529315 -18913.92582171
entropy T*S EENTRO = 0.05001679
eigenvalues EBANDS = -2134.58137362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16619531 eV
energy without entropy = -383.21621210 energy(sigma->0) = -383.18286757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1348269E-04 (-0.8854576E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1490243 magnetization
Broyden mixing:
rms(total) = 0.84742E-04 rms(broyden)= 0.83479E-04
rms(prec ) = 0.95939E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7277
8.6622 6.3468 3.9616 2.5306 2.5306 2.0379 2.0379 1.1065 1.1065 1.2001
1.2001 1.0613 1.0613 1.2227 1.0321 1.0321 0.5289 0.5289 0.9195 0.9195
0.8050 0.8050 0.8148 0.8148 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21459.19513747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74951664
PAW double counting = 19058.37792936 -18913.94846873
entropy T*S EENTRO = 0.05003325
eigenvalues EBANDS = -2134.57661791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16620879 eV
energy without entropy = -383.21624204 energy(sigma->0) = -383.18288654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1024078E-04 (-0.4748224E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1490223 magnetization
Broyden mixing:
rms(total) = 0.11121E-03 rms(broyden)= 0.11108E-03
rms(prec ) = 0.12144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7405
8.7942 6.4934 4.2571 2.5302 2.5081 1.8557 1.8557 1.4712 1.4712 1.0940
1.0940 1.2136 1.2136 1.0896 1.0896 0.5289 0.5289 1.0317 1.0317 0.9782
0.9088 0.9088 0.7958 0.7958 0.8027 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21459.19744202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74951601
PAW double counting = 19058.40155240 -18913.97207648
entropy T*S EENTRO = 0.05003336
eigenvalues EBANDS = -2134.57433837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16621903 eV
energy without entropy = -383.21625239 energy(sigma->0) = -383.18289682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7179722E-05 (-0.2610775E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1490223 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.13483047
-Hartree energ DENC = -21459.19904636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74945701
PAW double counting = 19058.38170024 -18913.95220199
entropy T*S EENTRO = 0.05002766
eigenvalues EBANDS = -2134.57269884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16622621 eV
energy without entropy = -383.21625387 energy(sigma->0) = -383.18290210
--------------------------------------------------------------------------------------------------------
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 -57.5655 2 -57.4019 3 -57.9530 4 -57.6322 5 -57.5330
6 -58.0318 7 -93.0446 8 -93.5045 9 -93.0134 10 -92.7440
11 -92.7434 12 -93.1719 13 -93.5928 14 -93.1445 15 -92.8094
16 -92.7814 17 -79.3438 18 -79.6789 19 -80.4196 20 -80.2368
21 -79.5843 22 -79.8569 23 -80.5126 24 -80.3085 25 -71.9693
26 -72.1812 27 -72.2054 28 -71.9364 29 -72.1664 30 -72.2966
31 -41.6850 32 -41.5917 33 -43.3869 34 -41.1980 35 -41.1538
36 -41.2590 37 -41.7491 38 -41.7839 39 -41.7180 40 -44.7376
41 -44.6807 42 -39.7063 43 -39.7008 44 -39.7584 45 -39.8143
46 -39.6794 47 -39.7749 48 -42.9132 49 -42.9283 50 -42.8440
51 -42.9993 52 -41.7908 53 -41.7164 54 -43.5608 55 -41.5376
56 -41.5818 57 -41.6107 58 -41.8227 59 -41.8529 60 -41.7997
61 -44.8303 62 -44.7591 63 -39.9122 64 -39.8365 65 -39.8277
66 -39.7863 67 -39.7502 68 -39.7833 69 -42.8606 70 -42.8501
71 -43.0489 72 -43.0705
E-fermi : -5.1800 XC(G=0): -1.0213 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0744 2.00000
2 -24.9971 2.00000
3 -24.5317 2.00000
4 -24.4416 2.00000
5 -24.2062 2.00000
6 -24.0361 2.00000
7 -23.6949 2.00000
8 -23.5036 2.00000
9 -20.6066 2.00000
10 -20.5207 2.00000
11 -20.3492 2.00000
12 -20.3044 2.00000
13 -19.5891 2.00000
14 -19.5577 2.00000
15 -17.3521 2.00000
16 -17.2113 2.00000
17 -16.9301 2.00000
18 -16.6815 2.00000
19 -16.5081 2.00000
20 -16.2563 2.00000
21 -13.7464 2.00000
22 -13.5829 2.00000
23 -13.3998 2.00000
24 -13.2186 2.00000
25 -12.8415 2.00000
26 -12.7584 2.00000
27 -12.5818 2.00000
28 -12.5042 2.00000
29 -12.2815 2.00000
30 -12.1271 2.00000
31 -11.7219 2.00000
32 -11.6035 2.00000
33 -11.4612 2.00000
34 -11.3277 2.00000
35 -11.2564 2.00000
36 -11.1496 2.00000
37 -10.5910 2.00000
38 -10.5323 2.00000
39 -10.2741 2.00000
40 -10.1682 2.00000
41 -10.0833 2.00000
42 -9.9090 2.00000
43 -9.8756 2.00000
44 -9.7694 2.00000
45 -9.6974 2.00000
46 -9.6793 2.00000
47 -9.5981 2.00000
48 -9.5360 2.00000
49 -9.4429 2.00000
50 -9.4190 2.00000
51 -9.3527 2.00000
52 -9.2721 2.00000
53 -9.1611 2.00000
54 -9.0816 2.00000
55 -9.0642 2.00000
56 -8.9156 2.00000
57 -8.8470 2.00000
58 -8.6960 2.00000
59 -8.6580 2.00000
60 -8.6249 2.00000
61 -8.5042 2.00000
62 -8.4542 2.00000
63 -8.2052 2.00000
64 -8.1688 2.00000
65 -8.1342 2.00000
66 -8.0523 2.00000
67 -7.9116 2.00000
68 -7.9094 2.00000
69 -7.8572 2.00000
70 -7.7761 2.00000
71 -7.5530 2.00000
72 -7.4671 2.00000
73 -7.4513 2.00000
74 -7.3422 2.00000
75 -7.2185 2.00000
76 -7.1241 2.00000
77 -7.0453 2.00000
78 -7.0091 2.00000
79 -6.8957 2.00000
80 -6.8344 2.00000
81 -6.8176 2.00000
82 -6.7245 2.00000
83 -6.7026 2.00000
84 -6.5348 2.00000
85 -6.1489 2.00000
86 -6.0667 2.00000
87 -5.9190 2.00000
88 -5.8642 2.00001
89 -5.3858 2.05579
90 -5.3784 2.04856
91 -5.3498 2.00306
92 -5.3126 1.89257
93 -0.8330 -0.00000
94 -0.7526 -0.00000
95 -0.3938 -0.00000
96 -0.2801 -0.00000
97 -0.1855 -0.00000
98 -0.1047 -0.00000
99 -0.0359 -0.00000
100 0.0177 -0.00000
101 0.1641 0.00000
102 0.2583 0.00000
103 0.2779 0.00000
104 0.3486 0.00000
105 0.3909 0.00000
106 0.4173 0.00000
107 0.5249 0.00000
108 0.5579 0.00000
109 0.5845 0.00000
110 0.6251 0.00000
111 0.6721 0.00000
112 0.6789 0.00000
113 0.6983 0.00000
114 0.7181 0.00000
115 0.7614 0.00000
116 0.8008 0.00000
117 0.8140 0.00000
118 0.8317 0.00000
119 0.8525 0.00000
120 0.8751 0.00000
121 0.9137 0.00000
122 0.9298 0.00000
123 0.9661 0.00000
124 1.0656 0.00000
125 1.0828 0.00000
126 1.0883 0.00000
127 1.1085 0.00000
128 1.1480 0.00000
129 1.1576 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 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.650 0.003
0.003 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.250 -3.071 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.071 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 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 0.006 -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 4890.00295 4475.05056 5738.06862 702.60989 -467.62135 1260.61566
Hartree 6839.70208 6611.75400 8007.74195 606.04219 -397.05654 1215.99361
E(xc) -724.24325 -724.65610 -724.46775 0.28026 -0.31118 0.03757
Local -13718.65055-13076.62599-15715.72715 -1301.71846 843.21398 -2479.19766
n-local -64.92127 -62.72593 -64.27230 -0.90232 -0.08217 -2.50883
augment 10.82674 10.17864 10.05445 -0.31636 1.42396 0.02169
Kinetic 2748.08086 2743.98186 2726.62762 -5.03087 21.24710 5.92221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4396974 -10.2802109 -9.2118084 0.9643330 0.8137978 0.8842576
in kB -1.1463930 -1.8300801 -1.6398834 0.1716703 0.1448720 0.1574153
external PRESSURE = -1.5387855 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.309E+02 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.112E+01 0.136E+01 0.329E+01 0.432E-04 -.311E-04 0.526E-04
0.618E+02 0.183E+03 0.283E+02 -.614E+02 -.180E+03 -.280E+02 -.316E+00 -.306E+01 -.256E+00 0.714E-04 0.962E-05 0.461E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.259E+01 -.256E+00 0.482E-04 0.233E-04 0.226E-04
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0.527E+02 -.762E+02 -.110E+03 -.495E+02 0.762E+02 0.109E+03 -.347E+01 0.914E-01 0.910E+00 -.487E-04 0.932E-05 0.146E-04
0.502E+02 -.154E+03 -.631E+02 -.480E+02 0.152E+03 0.618E+02 -.221E+01 0.164E+01 0.124E+01 -.153E-04 -.118E-03 0.642E-04
0.890E+02 0.549E+02 -.116E+01 -.911E+02 -.567E+02 -.474E+00 0.217E+01 0.181E+01 0.163E+01 0.888E-04 -.127E-04 0.562E-04
0.120E+03 0.232E+02 -.214E+02 -.120E+03 -.261E+02 0.230E+02 0.163E+00 0.282E+01 -.166E+01 0.542E-04 -.462E-04 0.485E-04
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-.218E+03 0.104E+03 0.513E+02 0.220E+03 -.106E+03 -.528E+02 -.188E+01 0.238E+01 0.143E+01 0.873E-04 0.143E-03 0.529E-04
0.461E+02 0.107E+03 0.912E+02 -.479E+02 -.108E+03 -.929E+02 0.176E+01 0.612E+00 0.170E+01 -.260E-03 0.238E-03 0.955E-04
0.654E+02 0.117E+03 -.105E+03 -.667E+02 -.118E+03 0.107E+03 0.144E+01 0.745E-01 -.179E+01 -.529E-04 0.391E-04 0.111E-03
-.786E+02 -.648E+02 0.263E+03 0.115E+03 0.621E+02 -.273E+03 -.360E+02 0.274E+01 0.104E+02 0.105E-03 -.757E-04 0.663E-04
0.860E+02 -.560E+02 -.103E+03 -.930E+02 0.532E+02 0.121E+03 0.686E+01 0.278E+01 -.176E+02 0.175E-03 -.922E-04 0.157E-03
0.699E+02 -.112E+03 0.243E+03 -.361E+02 0.103E+03 -.242E+03 -.338E+02 0.863E+01 -.172E+01 0.577E-04 -.129E-03 0.434E-04
0.239E+03 -.228E+03 -.520E+02 -.223E+03 0.261E+03 0.435E+02 -.159E+02 -.331E+02 0.853E+01 0.711E-04 -.143E-03 0.111E-03
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0.101E+02 0.527E+02 -.116E+02 -.107E+02 -.539E+02 0.128E+02 0.242E+00 0.113E+01 -.112E+01 -.112E-03 0.169E-04 0.165E-03
0.104E+03 0.420E+02 -.207E+03 -.103E+03 -.572E+02 0.210E+03 -.102E+01 0.153E+02 -.327E+01 0.119E-05 -.550E-04 -.452E-04
0.429E+02 -.124E+03 0.875E+02 -.588E+02 0.125E+03 -.946E+02 0.159E+02 -.108E+01 0.696E+01 -.189E-03 -.421E-04 0.924E-05
-.522E+02 0.136E+03 0.117E+01 0.511E+02 -.137E+03 -.898E+00 0.106E+01 0.726E+00 -.379E+00 -.599E-04 0.173E-03 0.180E-03
-.768E+02 0.824E+02 -.215E+03 0.638E+02 -.877E+02 0.221E+03 0.133E+02 0.534E+01 -.553E+01 0.336E-04 0.682E-04 0.140E-04
-.774E+02 0.187E+03 0.103E+03 0.634E+02 -.188E+03 -.109E+03 0.139E+02 0.143E+01 0.618E+01 0.539E-05 0.158E-03 0.132E-03
0.449E+02 0.278E+02 -.719E+02 -.466E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.922E-05 0.241E-05 0.151E-04
0.101E+02 -.738E+02 -.428E+02 -.901E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.773E-05 -.192E-04 0.171E-04
0.463E+02 -.464E+02 0.777E+02 -.525E+02 0.498E+02 -.816E+02 0.613E+01 -.336E+01 0.394E+01 0.294E-04 -.210E-04 0.122E-04
0.276E+02 0.634E+02 -.495E+02 -.284E+02 -.657E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.230E-04 0.412E-05 0.790E-05
-.350E+02 0.602E+02 0.341E+02 0.396E+02 -.621E+02 -.360E+02 -.465E+01 0.190E+01 0.196E+01 0.107E-04 -.238E-06 0.176E-04
0.504E+02 0.584E+02 0.412E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.184E-04 -.122E-05 0.709E-05
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.658E-06 0.444E-05 -.984E-05
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.218E-05 0.463E-05 0.267E-04
0.380E+01 0.677E+02 0.278E+02 -.551E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.203E-04 -.410E-05 -.345E-05
0.651E+02 -.600E+02 0.934E+02 -.697E+02 0.640E+02 -.990E+02 0.457E+01 -.399E+01 0.566E+01 0.321E-05 -.122E-04 -.118E-04
0.114E+03 0.177E+00 -.450E+02 -.121E+03 -.204E+01 0.483E+02 0.736E+01 0.185E+01 -.336E+01 -.165E-04 -.204E-04 0.338E-04
-.937E+01 -.347E+02 0.497E+02 0.104E+02 0.355E+02 -.526E+02 -.104E+01 -.883E+00 0.287E+01 0.824E-05 -.155E-04 0.271E-04
0.106E+02 -.632E+02 -.277E+02 -.107E+02 0.656E+02 0.296E+02 0.652E-01 -.245E+01 -.189E+01 0.824E-05 -.391E-04 0.161E-04
-.793E+01 0.403E+02 -.932E+01 0.942E+01 -.422E+02 0.109E+02 -.153E+01 0.202E+01 -.163E+01 -.486E-04 0.157E-04 0.580E-05
-.406E+01 0.235E+02 0.591E+02 0.423E+01 -.245E+02 -.626E+02 -.251E+00 0.677E+00 0.312E+01 -.274E-04 0.136E-04 0.180E-04
0.279E+02 0.605E+02 -.196E+01 -.298E+02 -.625E+02 0.717E+00 0.193E+01 0.205E+01 0.126E+01 0.131E-04 0.390E-04 0.198E-04
-.141E+02 0.447E+02 -.333E+02 0.166E+02 -.461E+02 0.345E+02 -.247E+01 0.146E+01 -.122E+01 -.485E-04 0.413E-04 -.171E-04
0.877E+02 -.192E+02 -.266E+02 -.946E+02 0.215E+02 0.255E+02 0.678E+01 -.226E+01 0.114E+01 0.133E-03 -.415E-04 0.158E-04
-.174E+02 -.433E+02 -.798E+02 0.209E+02 0.476E+02 0.846E+02 -.341E+01 -.423E+01 -.475E+01 -.659E-04 -.742E-04 -.102E-03
-.392E+02 -.367E+02 0.675E+02 0.445E+02 0.386E+02 -.720E+02 -.542E+01 -.204E+01 0.420E+01 -.482E-04 -.732E-05 0.108E-04
0.878E+01 -.554E+02 -.597E+02 -.795E+01 0.587E+02 0.664E+02 -.121E+01 -.325E+01 -.645E+01 -.384E-04 -.234E-04 -.239E-04
-.224E+02 -.114E+02 -.864E+02 0.219E+02 0.115E+02 0.916E+02 0.587E+00 -.955E-01 -.523E+01 -.133E-04 0.175E-05 0.640E-05
-.959E+02 0.157E+02 -.772E+01 0.101E+03 -.175E+02 0.688E+01 -.492E+01 0.185E+01 0.849E+00 -.182E-04 -.363E-05 -.392E-05
-.388E+02 -.629E+02 0.758E+02 0.417E+02 0.696E+02 -.786E+02 -.302E+01 -.675E+01 0.287E+01 -.551E-05 -.901E-05 -.133E-04
0.128E+02 -.538E+01 -.850E+02 -.129E+02 0.437E+01 0.907E+02 0.386E+00 0.117E+01 -.536E+01 -.144E-04 0.657E-05 0.936E-05
0.302E+02 0.266E+02 -.335E+00 -.333E+02 -.309E+02 -.213E+01 0.301E+01 0.412E+01 0.238E+01 -.214E-04 0.101E-04 0.289E-05
0.386E+02 -.695E+02 -.106E+02 -.409E+02 0.741E+02 0.968E+01 0.239E+01 -.463E+01 0.101E+01 -.116E-04 -.997E-05 0.873E-05
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.172E+00 -.493E+01 0.214E+01 -.651E-05 -.199E-04 0.891E-05
0.334E+01 -.364E+02 -.737E+02 -.311E+01 0.370E+02 0.790E+02 -.227E+00 -.558E+00 -.532E+01 -.545E-05 -.207E-04 0.481E-04
0.612E+02 -.166E+02 -.252E+00 -.659E+02 0.143E+02 -.850E+00 0.474E+01 0.231E+01 0.111E+01 -.205E-04 -.318E-04 0.924E-05
-.366E+02 -.895E+02 0.870E+02 0.387E+02 0.958E+02 -.921E+02 -.206E+01 -.627E+01 0.503E+01 -.172E-06 -.122E-04 -.323E-04
-.384E+02 -.907E+02 -.711E+02 0.387E+02 0.968E+02 0.768E+02 -.353E+00 -.607E+01 -.570E+01 -.136E-04 -.693E-05 0.376E-04
-.487E+02 0.154E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.728E+00 0.152E+00 0.297E+01 0.229E-04 0.376E-04 -.314E-05
-.733E+02 0.259E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.244E+01 0.835E+00 -.170E+01 0.124E-04 0.102E-04 0.127E-04
0.358E+02 0.466E+02 0.101E+01 -.384E+02 -.480E+02 -.303E-01 0.264E+01 0.132E+01 -.979E+00 -.721E-04 0.138E-04 0.281E-04
0.509E+01 0.300E+01 0.542E+02 -.562E+01 -.126E+01 -.567E+02 0.549E+00 -.178E+01 0.246E+01 -.375E-04 0.544E-04 -.127E-04
0.324E+02 -.765E+00 -.313E+02 -.348E+02 0.282E+01 0.315E+02 0.233E+01 -.203E+01 -.227E+00 -.201E-04 0.101E-04 0.786E-05
0.164E+02 0.592E+02 -.259E+02 -.175E+02 -.621E+02 0.263E+02 0.108E+01 0.285E+01 -.415E+00 -.130E-04 0.154E-04 0.486E-05
-.304E+02 -.569E+02 -.566E+02 0.316E+02 0.635E+02 0.582E+02 -.131E+01 -.674E+01 -.169E+01 -.122E-05 0.146E-04 -.167E-05
-.770E+02 0.574E+02 -.457E+02 0.824E+02 -.613E+02 0.471E+02 -.556E+01 0.404E+01 -.150E+01 0.544E-05 0.120E-04 -.828E-05
-.717E+02 0.120E+02 0.653E+02 0.770E+02 -.104E+02 -.702E+02 -.520E+01 -.158E+01 0.481E+01 0.111E-03 0.599E-04 -.818E-04
-.362E+02 0.842E+02 -.331E+02 0.382E+02 -.897E+02 0.376E+02 -.196E+01 0.543E+01 -.439E+01 0.357E-04 -.835E-04 0.107E-03
-----------------------------------------------------------------------------------------------
0.355E+02 -.574E+02 -.319E+02 -.206E-12 0.639E-12 0.114E-12 -.356E+02 0.574E+02 0.319E+02 -.470E-03 -.156E-03 0.190E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54618 10.52652 4.96701 0.021036 -0.007497 -0.007593
8.10654 7.92340 4.23432 -0.001767 -0.011043 0.008665
4.20039 9.10164 3.48618 -0.000713 -0.000528 -0.004192
19.26578 12.79210 7.22111 0.239808 0.110975 0.031536
16.44669 11.66350 7.30152 -0.288759 0.027093 0.116620
17.76086 15.53261 7.22151 -0.003849 -0.012014 -0.002245
8.16495 9.78720 4.34084 0.014825 -0.005031 0.000286
5.14634 10.69636 3.75164 0.004990 -0.025502 0.009695
10.91002 10.76932 5.47970 -0.041073 0.086647 -0.030583
13.54175 9.45478 5.46489 0.347570 0.274713 0.062635
11.33631 8.43020 7.35281 0.008437 -0.118580 -0.046197
18.09960 11.52006 6.51694 0.336017 0.109800 -0.152891
19.18896 14.52282 6.55082 -0.021678 0.032785 -0.052938
18.98105 8.45977 6.45173 0.093335 0.021357 -0.026215
17.04260 6.42672 5.39528 -0.093774 0.137914 -0.036925
16.87823 7.35189 8.31240 0.093575 -0.057467 0.172289
8.54258 10.44685 2.87292 -0.015680 0.003083 -0.028822
9.36560 10.19420 5.40355 -0.076533 -0.016688 -0.010323
5.88168 11.21425 2.33859 -0.015398 0.023649 -0.025005
4.08643 11.91656 4.15682 -0.031769 0.022386 0.016280
17.99184 11.68109 4.86456 -0.008993 0.084625 0.197935
18.66603 10.01943 6.86782 0.073644 -0.098833 0.003006
19.05738 14.30727 4.89234 0.008503 0.000846 0.026412
20.61486 15.35145 6.78524 0.031061 -0.002839 -0.026520
11.94483 9.51004 6.10823 -0.308754 -0.108295 0.081101
10.46477 9.18377 8.62933 0.010902 -0.028160 0.021326
14.12234 11.08967 5.49500 -0.025029 0.012791 -0.195251
17.62461 7.41857 6.72425 -0.046768 -0.066788 -0.101816
17.93895 7.72537 9.61755 0.261486 0.063341 0.116731
18.08739 5.17609 4.83184 -0.107088 0.049635 -0.006956
6.19924 9.95360 5.84396 -0.006776 0.001218 0.004270
6.78308 11.54252 5.32942 -0.000168 0.010055 0.001589
7.77739 10.85048 2.41118 0.014525 -0.008454 0.006432
7.95185 7.46286 5.22135 -0.003614 -0.005676 0.010697
9.05788 7.54159 3.83341 0.000934 0.003596 -0.000969
7.30322 7.58061 3.56433 0.000368 0.006446 -0.000817
3.40484 9.22550 2.73516 0.002967 -0.000022 0.002996
3.73406 8.74662 4.41905 0.003024 0.006961 -0.005479
4.87263 8.30541 3.13188 -0.004271 -0.000405 0.001634
5.32597 11.67469 1.68951 0.009145 -0.006995 0.012994
3.23437 11.67070 4.54755 0.006086 -0.007281 0.000420
11.40005 11.16998 4.13377 -0.010161 -0.010310 -0.024992
10.87580 11.94582 6.39552 0.010210 0.000904 0.015178
14.30594 8.44604 6.27640 -0.037408 0.077425 -0.076386
13.64985 9.12633 4.03415 -0.081955 -0.271474 -0.355050
10.39666 7.44547 6.74262 -0.003895 -0.001913 0.018217
12.52432 7.74336 7.93442 -0.006580 0.011865 0.001053
9.51894 9.51343 8.46371 -0.092315 0.027470 -0.012596
10.94500 9.79105 9.28669 0.029173 0.049975 0.063008
14.90511 11.36762 4.90204 -0.096802 -0.147501 -0.287276
14.29427 11.52630 6.39278 -0.382387 0.098564 0.205073
19.13441 12.82049 8.31674 0.010577 -0.010697 -0.018627
20.28457 12.41696 7.03610 0.156361 0.047080 0.009034
18.37339 12.52554 4.53335 -0.076591 -0.097587 0.046376
16.38803 11.44507 8.36904 0.272587 0.162539 0.327822
15.86065 10.87574 6.83421 -0.127813 -0.265845 -0.089432
15.94976 12.62369 7.08855 0.090307 -0.010486 0.091604
17.73764 16.54104 6.77995 0.008201 -0.005048 0.001898
17.82191 15.64312 8.31568 0.001051 0.003730 -0.001118
16.79827 15.05015 6.99333 0.005951 0.003498 0.003788
19.29937 15.05562 4.32384 -0.002297 -0.006054 -0.000994
20.62688 16.05156 7.45410 -0.001032 0.031576 0.024116
19.32940 8.36122 4.99893 -0.013182 0.000210 0.030507
20.15911 8.05578 7.27267 -0.002655 0.002114 -0.000574
15.78490 5.79489 5.88783 0.018147 -0.012179 0.005789
16.79160 7.29090 4.20273 0.019971 -0.038344 0.045068
15.76912 8.33970 8.42023 -0.034030 0.027147 0.002982
16.36721 5.96142 8.49750 -0.003062 0.018484 -0.024048
18.13722 8.70060 9.85031 -0.060036 -0.204461 -0.060960
18.75480 7.14245 9.82312 -0.221992 0.136151 -0.071871
18.82408 5.40112 4.17195 0.096181 0.013735 -0.085266
18.37201 4.42552 5.45131 0.055691 -0.132388 0.073864
-----------------------------------------------------------------------------------
total drift: -0.050494 -0.017893 -0.017404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1662262125 eV
energy without entropy= -383.2162538750 energy(sigma->0) = -383.18290210
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.501 0.013 2.187
5 0.677 1.530 0.018 2.224
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.959 0.318 1.950
9 0.678 0.962 0.267 1.908
10 0.682 0.996 0.243 1.921
11 0.679 0.984 0.237 1.900
12 0.668 0.975 0.344 1.986
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.680 0.980 0.238 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.943 0.010 4.197
22 1.234 2.980 0.005 4.219
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.204 0.006 3.184
26 0.963 2.239 0.014 3.217
27 0.973 2.227 0.015 3.215
28 0.975 2.198 0.006 3.178
29 0.961 2.233 0.014 3.208
30 0.964 2.238 0.014 3.216
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 0.164
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 0.154 0.001 0.000 0.155
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.163 0.004 0.000 0.168
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 0.153
55 0.163 0.002 0.000 0.165
56 0.164 0.003 0.000 0.167
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.84 3.05 92.03
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 745.762
User time (sec): 667.465
System time (sec): 78.297
Elapsed time (sec): 745.306
Maximum memory used (kb): 1304784.
Average memory used (kb): N/A
Minor page faults: 386204
Major page faults: 0
Voluntary context switches: 11439