iterations/neb0_image04_iter26_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:15:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.640 0.600 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.67
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.359 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76
29 0.620 0.606 0.299- 70 1.02 69 1.02 16 1.72
30 0.693 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.582 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.457 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.548- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.623- 27 1.02
52 0.568 0.369 0.264- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.610 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.530- 5 1.10
57 0.506 0.330 0.466- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.383- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.354794280 0.545418410 0.422446140
0.367414300 0.436388580 0.568902880
0.458929960 0.530386240 0.411836810
0.587202390 0.337303780 0.309412840
0.523315490 0.378991080 0.463190330
0.510315070 0.237597350 0.267973710
0.335749420 0.512319540 0.533498750
0.409907560 0.587848610 0.418180760
0.230529620 0.495907440 0.556094280
0.174856920 0.412969100 0.679477340
0.226439490 0.347210630 0.523588350
0.582517310 0.370641610 0.426496440
0.571212680 0.248249000 0.291533750
0.648741950 0.490686050 0.460100670
0.639727400 0.599508980 0.597561040
0.609275780 0.625411250 0.408217690
0.339058440 0.572573300 0.608754480
0.282832100 0.490251170 0.525511020
0.411622330 0.632005540 0.513457940
0.410273390 0.638832790 0.330427160
0.611261070 0.321676810 0.494452410
0.604991670 0.445813700 0.431405380
0.586486930 0.209563690 0.385773150
0.600905700 0.211368880 0.211577040
0.210856270 0.417247000 0.587561440
0.227686640 0.359488070 0.409944620
0.127318300 0.461253380 0.672367310
0.633186500 0.571746430 0.487086300
0.620477400 0.605941480 0.298632970
0.692520230 0.619383340 0.634147400
0.354397350 0.504977700 0.372407860
0.329815930 0.582497490 0.400427230
0.362793010 0.604757750 0.595656600
0.364078540 0.395386450 0.520426710
0.354748380 0.418347270 0.633411130
0.403125400 0.447396900 0.577158640
0.490802570 0.557819040 0.411242310
0.457484210 0.499618110 0.350999420
0.459725200 0.496371470 0.469416640
0.436873870 0.661338140 0.523591620
0.438681450 0.647280680 0.301762060
0.224765120 0.541638350 0.634071640
0.205029860 0.522570830 0.478387360
0.162003150 0.341256710 0.687671460
0.197914820 0.437373420 0.761326110
0.272386650 0.325574220 0.548490030
0.193307640 0.293827290 0.543959840
0.254096850 0.383619030 0.382132860
0.199204180 0.370344540 0.376043440
0.127165940 0.508878620 0.695985910
0.104676530 0.455324250 0.622528960
0.567755980 0.369084110 0.263506380
0.622523370 0.342442950 0.289785570
0.609522840 0.274533040 0.476966480
0.504380670 0.411816340 0.418230540
0.521967520 0.400812350 0.530493520
0.506458950 0.330158900 0.465584820
0.501044140 0.184466740 0.263334980
0.501026510 0.261724290 0.204599700
0.489888570 0.260433190 0.320759340
0.589257610 0.161222680 0.383468990
0.587691360 0.207238230 0.152858540
0.670768110 0.461942480 0.540738380
0.680423510 0.490314500 0.383405590
0.612174940 0.661528340 0.603978790
0.623337400 0.546392340 0.659064120
0.559538260 0.624738950 0.415709050
0.626298840 0.694244240 0.426003140
0.603933090 0.567704340 0.268296520
0.652036350 0.609707430 0.274226130
0.713841270 0.582112000 0.651638270
0.709479450 0.658327420 0.606729260
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)
0.35479428 0.54541841 0.42244614
0.36741430 0.43638858 0.56890288
0.45892996 0.53038624 0.41183681
0.58720239 0.33730378 0.30941284
0.52331549 0.37899108 0.46319033
0.51031507 0.23759735 0.26797371
0.33574942 0.51231954 0.53349875
0.40990756 0.58784861 0.41818076
0.23052962 0.49590744 0.55609428
0.17485692 0.41296910 0.67947734
0.22643949 0.34721063 0.52358835
0.58251731 0.37064161 0.42649644
0.57121268 0.24824900 0.29153375
0.64874195 0.49068605 0.46010067
0.63972740 0.59950898 0.59756104
0.60927578 0.62541125 0.40821769
0.33905844 0.57257330 0.60875448
0.28283210 0.49025117 0.52551102
0.41162233 0.63200554 0.51345794
0.41027339 0.63883279 0.33042716
0.61126107 0.32167681 0.49445241
0.60499167 0.44581370 0.43140538
0.58648693 0.20956369 0.38577315
0.60090570 0.21136888 0.21157704
0.21085627 0.41724700 0.58756144
0.22768664 0.35948807 0.40994462
0.12731830 0.46125338 0.67236731
0.63318650 0.57174643 0.48708630
0.62047740 0.60594148 0.29863297
0.69252023 0.61938334 0.63414740
0.35439735 0.50497770 0.37240786
0.32981593 0.58249749 0.40042723
0.36279301 0.60475775 0.59565660
0.36407854 0.39538645 0.52042671
0.35474838 0.41834727 0.63341113
0.40312540 0.44739690 0.57715864
0.49080257 0.55781904 0.41124231
0.45748421 0.49961811 0.35099942
0.45972520 0.49637147 0.46941664
0.43687387 0.66133814 0.52359162
0.43868145 0.64728068 0.30176206
0.22476512 0.54163835 0.63407164
0.20502986 0.52257083 0.47838736
0.16200315 0.34125671 0.68767146
0.19791482 0.43737342 0.76132611
0.27238665 0.32557422 0.54849003
0.19330764 0.29382729 0.54395984
0.25409685 0.38361903 0.38213286
0.19920418 0.37034454 0.37604344
0.12716594 0.50887862 0.69598591
0.10467653 0.45532425 0.62252896
0.56775598 0.36908411 0.26350638
0.62252337 0.34244295 0.28978557
0.60952284 0.27453304 0.47696648
0.50438067 0.41181634 0.41823054
0.52196752 0.40081235 0.53049352
0.50645895 0.33015890 0.46558482
0.50104414 0.18446674 0.26333498
0.50102651 0.26172429 0.20459970
0.48988857 0.26043319 0.32075934
0.58925761 0.16122268 0.38346899
0.58769136 0.20723823 0.15285854
0.67076811 0.46194248 0.54073838
0.68042351 0.49031450 0.38340559
0.61217494 0.66152834 0.60397879
0.62333740 0.54639234 0.65906412
0.55953826 0.62473895 0.41570905
0.62629884 0.69424424 0.42600314
0.60393309 0.56770434 0.26829652
0.65203635 0.60970743 0.27422613
0.71384127 0.58211200 0.65163827
0.70947945 0.65832742 0.60672926
position of ions in cartesian coordinates (Angst):
10.64382840 10.90836820 6.33669210
11.02242900 8.72777160 8.53354320
13.76789880 10.60772480 6.17755215
17.61607170 6.74607560 4.64119260
15.69946470 7.57982160 6.94785495
15.30945210 4.75194700 4.01960565
10.07248260 10.24639080 8.00248125
12.29722680 11.75697220 6.27271140
6.91588860 9.91814880 8.34141420
5.24570760 8.25938200 10.19216010
6.79318470 6.94421260 7.85382525
17.47551930 7.41283220 6.39744660
17.13638040 4.96498000 4.37300625
19.46225850 9.81372100 6.90151005
19.19182200 11.99017960 8.96341560
18.27827340 12.50822500 6.12326535
10.17175320 11.45146600 9.13131720
8.48496300 9.80502340 7.88266530
12.34866990 12.64011080 7.70186910
12.30820170 12.77665580 4.95640740
18.33783210 6.43353620 7.41678615
18.14975010 8.91627400 6.47108070
17.59460790 4.19127380 5.78659725
18.02717100 4.22737760 3.17365560
6.32568810 8.34494000 8.81342160
6.83059920 7.18976140 6.14916930
3.81954900 9.22506760 10.08550965
18.99559500 11.43492860 7.30629450
18.61432200 12.11882960 4.47949455
20.77560690 12.38766680 9.51221100
10.63192050 10.09955400 5.58611790
9.89447790 11.64994980 6.00640845
10.88379030 12.09515500 8.93484900
10.92235620 7.90772900 7.80640065
10.64245140 8.36694540 9.50116695
12.09376200 8.94793800 8.65737960
14.72407710 11.15638080 6.16863465
13.72452630 9.99236220 5.26499130
13.79175600 9.92742940 7.04124960
13.10621610 13.22676280 7.85387430
13.16044350 12.94561360 4.52643090
6.74295360 10.83276700 9.51107460
6.15089580 10.45141660 7.17581040
4.86009450 6.82513420 10.31507190
5.93744460 8.74746840 11.41989165
8.17159950 6.51148440 8.22735045
5.79922920 5.87654580 8.15939760
7.62290550 7.67238060 5.73199290
5.97612540 7.40689080 5.64065160
3.81497820 10.17757240 10.43978865
3.14029590 9.10648500 9.33793440
17.03267940 7.38168220 3.95259570
18.67570110 6.84885900 4.34678355
18.28568520 5.49066080 7.15449720
15.13142010 8.23632680 6.27345810
15.65902560 8.01624700 7.95740280
15.19376850 6.60317800 6.98377230
15.03132420 3.68933480 3.95002470
15.03079530 5.23448580 3.06899550
14.69665710 5.20866380 4.81139010
17.67772830 3.22445360 5.75203485
17.63074080 4.14476460 2.29287810
20.12304330 9.23884960 8.11107570
20.41270530 9.80629000 5.75108385
18.36524820 13.23056680 9.05968185
18.70012200 10.92784680 9.88596180
16.78614780 12.49477900 6.23563575
18.78896520 13.88488480 6.39004710
18.11799270 11.35408680 4.02444780
19.56109050 12.19414860 4.11339195
21.41523810 11.64224000 9.77457405
21.28438350 13.16654840 9.10093890
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2381
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1618844E+04 (-0.4228036E+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 = 14852.15879855
-Hartree energ DENC = -20370.28646298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75322405
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01903137
eigenvalues EBANDS = -932.61297056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.84350988 eV
energy without entropy = 1618.86254125 energy(sigma->0) = 1618.84985367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320864E+04 (-0.1241938E+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 = 14852.15879855
-Hartree energ DENC = -20370.28646298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75322405
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04728966
eigenvalues EBANDS = -2253.54347285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.97932862 eV
energy without entropy = 297.93203896 energy(sigma->0) = 297.96356540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6520937E+03 (-0.6485069E+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 = 14852.15879855
-Hartree energ DENC = -20370.28646298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75322405
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01927873
eigenvalues EBANDS = -2905.60917274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.11438220 eV
energy without entropy = -354.13366093 energy(sigma->0) = -354.12080844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7913515E+02 (-0.7879415E+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 = 14852.15879855
-Hartree energ DENC = -20370.28646298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75322405
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030758
eigenvalues EBANDS = -2984.75535083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.24953144 eV
energy without entropy = -433.27983902 energy(sigma->0) = -433.25963397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844164E+01 (-0.1841921E+01)
number of electron 184.0000001 magnetization
augmentation part 8.2933892 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -20370.28646298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75322405
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03051133
eigenvalues EBANDS = -2986.59971841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09369527 eV
energy without entropy = -435.12420660 energy(sigma->0) = -435.10386571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4602186E+02 (-0.1504765E+02)
number of electron 183.9999998 magnetization
augmentation part 6.3947152 magnetization
Broyden mixing:
rms(total) = 0.20832E+01 rms(broyden)= 0.20824E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -20796.99779417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10332304
PAW double counting = 10128.09187462 -9982.60602719
entropy T*S EENTRO = 0.04431996
eigenvalues EBANDS = -2534.10803433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07183392 eV
energy without entropy = -389.11615388 energy(sigma->0) = -389.08660724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3501223E+01 (-0.1238004E+01)
number of electron 183.9999997 magnetization
augmentation part 6.1014487 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -20936.77066290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29290726
PAW double counting = 15030.63644336 -14885.86877103
entropy T*S EENTRO = 0.04651793
eigenvalues EBANDS = -2398.30754971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57061095 eV
energy without entropy = -385.61712887 energy(sigma->0) = -385.58611692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430044E+01 (-0.2674018E+00)
number of electron 183.9999997 magnetization
augmentation part 6.1976120 magnetization
Broyden mixing:
rms(total) = 0.43020E+00 rms(broyden)= 0.43013E+00
rms(prec ) = 0.44869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2570 1.0722 1.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21007.35049117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28698562
PAW double counting = 17262.51350176 -17117.95779595
entropy T*S EENTRO = 0.02050352
eigenvalues EBANDS = -2330.05377467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14056673 eV
energy without entropy = -384.16107025 energy(sigma->0) = -384.14740124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5772469E+00 (-0.6184454E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1687195 magnetization
Broyden mixing:
rms(total) = 0.97438E-01 rms(broyden)= 0.97360E-01
rms(prec ) = 0.11698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
2.2870 1.0266 1.0266 1.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21087.05835570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43492205
PAW double counting = 18922.90215925 -18778.64630236
entropy T*S EENTRO = 0.03607109
eigenvalues EBANDS = -2253.63231835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56331987 eV
energy without entropy = -383.59939096 energy(sigma->0) = -383.57534357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5913444E-01 (-0.1502798E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1550581 magnetization
Broyden mixing:
rms(total) = 0.74229E-01 rms(broyden)= 0.74174E-01
rms(prec ) = 0.88959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
2.2430 1.3494 1.0183 1.0183 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21109.51750920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07974798
PAW double counting = 19015.33960864 -18871.04066694
entropy T*S EENTRO = 0.04436225
eigenvalues EBANDS = -2231.81023230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50418543 eV
energy without entropy = -383.54854768 energy(sigma->0) = -383.51897284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1451648E-01 (-0.2862131E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1543404 magnetization
Broyden mixing:
rms(total) = 0.61301E-01 rms(broyden)= 0.61199E-01
rms(prec ) = 0.76698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
2.1665 1.6154 1.1503 1.1503 0.9023 0.5447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21119.50892538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24649909
PAW double counting = 18995.20779418 -18850.85904792
entropy T*S EENTRO = 0.04401848
eigenvalues EBANDS = -2222.02051154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48966895 eV
energy without entropy = -383.53368743 energy(sigma->0) = -383.50434177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1073847E-01 (-0.9623044E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1559967 magnetization
Broyden mixing:
rms(total) = 0.52838E-01 rms(broyden)= 0.52643E-01
rms(prec ) = 0.65500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
2.3262 2.3262 1.0865 1.0865 0.9368 0.9368 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21132.18860080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47649091
PAW double counting = 18985.63848371 -18841.24308096
entropy T*S EENTRO = 0.04484379
eigenvalues EBANDS = -2209.60757127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47893047 eV
energy without entropy = -383.52377427 energy(sigma->0) = -383.49387841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1034047E-01 (-0.7720245E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1544592 magnetization
Broyden mixing:
rms(total) = 0.64726E-01 rms(broyden)= 0.64517E-01
rms(prec ) = 0.74216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
2.2980 2.2980 1.1361 1.1361 0.9535 0.9535 0.3077 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21147.69235824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76974076
PAW double counting = 18981.05854772 -18836.62540541
entropy T*S EENTRO = 0.04627832
eigenvalues EBANDS = -2194.42589729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46859001 eV
energy without entropy = -383.51486832 energy(sigma->0) = -383.48401611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4492577E-02 (-0.4543513E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1523292 magnetization
Broyden mixing:
rms(total) = 0.27718E-01 rms(broyden)= 0.27531E-01
rms(prec ) = 0.37559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.7224 2.6487 1.0709 1.0709 1.0439 1.0439 0.6737 0.3602 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21150.54479505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82467903
PAW double counting = 18985.45736422 -18841.02424024
entropy T*S EENTRO = 0.04598124
eigenvalues EBANDS = -2191.62359078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46409743 eV
energy without entropy = -383.51007867 energy(sigma->0) = -383.47942451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3523891E-02 (-0.8356084E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1508022 magnetization
Broyden mixing:
rms(total) = 0.22014E-01 rms(broyden)= 0.21856E-01
rms(prec ) = 0.28453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
3.1345 2.5334 1.0840 1.0840 1.1127 1.1127 1.0132 0.4769 0.4769 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21163.43842079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01152396
PAW double counting = 18963.58733515 -18819.12650107
entropy T*S EENTRO = 0.04443772
eigenvalues EBANDS = -2178.94650045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46762132 eV
energy without entropy = -383.51205904 energy(sigma->0) = -383.48243390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7878946E-02 (-0.4246115E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1495141 magnetization
Broyden mixing:
rms(total) = 0.14796E-01 rms(broyden)= 0.14742E-01
rms(prec ) = 0.20134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
3.5479 2.4979 1.4368 1.4368 1.0114 1.0114 0.9748 0.9748 0.4846 0.4846
0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21169.97606540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07633715
PAW double counting = 18949.67854664 -18805.21189007
entropy T*S EENTRO = 0.04530642
eigenvalues EBANDS = -2172.48823915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47550027 eV
energy without entropy = -383.52080669 energy(sigma->0) = -383.49060241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1463278E-01 (-0.4198275E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1487136 magnetization
Broyden mixing:
rms(total) = 0.20708E-01 rms(broyden)= 0.20612E-01
rms(prec ) = 0.24171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
4.5539 2.5386 2.2014 1.0462 1.0462 1.1819 1.0720 1.0720 0.9146 0.4593
0.4593 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21178.75616217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14600182
PAW double counting = 18937.85261070 -18793.38378353
entropy T*S EENTRO = 0.04540753
eigenvalues EBANDS = -2163.79471155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49013305 eV
energy without entropy = -383.53554058 energy(sigma->0) = -383.50526889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9549493E-02 (-0.3546281E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1484627 magnetization
Broyden mixing:
rms(total) = 0.92120E-02 rms(broyden)= 0.91156E-02
rms(prec ) = 0.10611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
4.8222 2.4926 2.4926 1.0814 1.0814 1.1163 1.1163 0.9754 0.8053 0.8053
0.4524 0.4524 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21184.72210390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18227582
PAW double counting = 18929.62946192 -18785.15942202
entropy T*S EENTRO = 0.04649948
eigenvalues EBANDS = -2157.87689798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49968254 eV
energy without entropy = -383.54618202 energy(sigma->0) = -383.51518237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5188188E-02 (-0.7003400E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1485623 magnetization
Broyden mixing:
rms(total) = 0.83250E-02 rms(broyden)= 0.83204E-02
rms(prec ) = 0.94824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
4.9655 2.5073 2.5073 1.1223 1.1223 1.0761 1.0761 1.0344 0.8324 0.8324
0.7659 0.4580 0.4580 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21186.09664893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18448391
PAW double counting = 18932.08189700 -18787.61265539
entropy T*S EENTRO = 0.04686114
eigenvalues EBANDS = -2156.50931260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50487073 eV
energy without entropy = -383.55173187 energy(sigma->0) = -383.52049111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3688431E-02 (-0.3882552E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1485730 magnetization
Broyden mixing:
rms(total) = 0.46607E-02 rms(broyden)= 0.46556E-02
rms(prec ) = 0.57560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
5.6727 2.5396 2.5396 1.3649 1.3649 0.9536 0.9536 1.1082 1.0571 1.0571
0.8255 0.8255 0.4566 0.4566 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21186.81280753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18310341
PAW double counting = 18935.77036483 -18791.30033081
entropy T*S EENTRO = 0.04720264
eigenvalues EBANDS = -2155.79659585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50855916 eV
energy without entropy = -383.55576180 energy(sigma->0) = -383.52429338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5536060E-02 (-0.3588294E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1485004 magnetization
Broyden mixing:
rms(total) = 0.34650E-02 rms(broyden)= 0.34511E-02
rms(prec ) = 0.43722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
5.7771 2.5942 2.5169 1.3961 1.3961 0.9658 0.9658 1.0425 0.9873 0.9873
0.8527 0.8527 0.6231 0.4563 0.4563 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21188.04927276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17865285
PAW double counting = 18939.18028214 -18794.70851114
entropy T*S EENTRO = 0.04826580
eigenvalues EBANDS = -2154.56401626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51409522 eV
energy without entropy = -383.56236102 energy(sigma->0) = -383.53018382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1419451E-02 (-0.1699799E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1484550 magnetization
Broyden mixing:
rms(total) = 0.36986E-02 rms(broyden)= 0.36954E-02
rms(prec ) = 0.46682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
5.7990 2.5557 2.5557 1.4399 1.4399 0.9546 0.9546 0.9730 0.9730 1.0250
0.9058 0.9058 0.7284 0.4565 0.4565 0.2905 0.4758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21188.24341949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17575559
PAW double counting = 18939.07150666 -18794.59952053
entropy T*S EENTRO = 0.04898748
eigenvalues EBANDS = -2154.36932852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51551467 eV
energy without entropy = -383.56450215 energy(sigma->0) = -383.53184383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) : 0.1306787E-03 (-0.3291297E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1484944 magnetization
Broyden mixing:
rms(total) = 0.36623E-02 rms(broyden)= 0.36617E-02
rms(prec ) = 0.45799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
5.8936 2.5989 2.4882 1.1582 1.4583 1.4583 1.0615 1.0615 1.0936 1.0348
0.8905 0.8905 0.7084 0.7084 0.2905 0.4569 0.4569 0.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21188.24946296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17635314
PAW double counting = 18939.46416196 -18794.99213093
entropy T*S EENTRO = 0.04862120
eigenvalues EBANDS = -2154.36343054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51538399 eV
energy without entropy = -383.56400520 energy(sigma->0) = -383.53159106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.3097291E-04 (-0.4193561E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1485667 magnetization
Broyden mixing:
rms(total) = 0.34993E-02 rms(broyden)= 0.34978E-02
rms(prec ) = 0.43543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
6.4393 2.6730 2.8516 2.3686 1.5625 1.5625 1.0057 1.0057 1.0699 1.0699
1.1176 0.9932 0.9932 0.7555 0.6740 0.6740 0.4566 0.4566 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21188.28413365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17626671
PAW double counting = 18939.31997114 -18794.84768320
entropy T*S EENTRO = 0.04808943
eigenvalues EBANDS = -2154.32842955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51541497 eV
energy without entropy = -383.56350440 energy(sigma->0) = -383.53144478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.1626770E-02 (-0.4255905E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1485695 magnetization
Broyden mixing:
rms(total) = 0.34960E-02 rms(broyden)= 0.34782E-02
rms(prec ) = 0.39515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
6.9616 2.9425 3.2254 2.2361 2.2361 1.1683 1.1683 1.1727 1.1727 1.0073
1.0073 0.8526 0.8526 0.2905 0.4566 0.4566 0.8289 0.8289 0.8132 0.7039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21188.61601449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17495613
PAW double counting = 18939.28803608 -18794.81547882
entropy T*S EENTRO = 0.04584389
eigenvalues EBANDS = -2153.99488866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51704174 eV
energy without entropy = -383.56288562 energy(sigma->0) = -383.53232303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2489145E-02 (-0.3031113E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1485356 magnetization
Broyden mixing:
rms(total) = 0.34049E-02 rms(broyden)= 0.33850E-02
rms(prec ) = 0.38632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
7.0032 3.0827 3.2976 2.1801 2.1033 1.3099 1.3099 1.3187 0.8927 0.8927
1.0564 1.0564 1.1016 0.9388 0.8416 0.8416 0.2905 0.4565 0.4565 0.6310
0.6310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21188.87211815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16972566
PAW double counting = 18940.79449277 -18796.32181381
entropy T*S EENTRO = 0.04549475
eigenvalues EBANDS = -2153.73581625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51953088 eV
energy without entropy = -383.56502563 energy(sigma->0) = -383.53469580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1383126E-02 (-0.1109152E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1485253 magnetization
Broyden mixing:
rms(total) = 0.23693E-02 rms(broyden)= 0.23662E-02
rms(prec ) = 0.27273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5857
7.5786 3.1376 3.9164 2.3487 2.3487 1.5455 1.5455 1.2675 1.2675 1.0560
1.0560 0.8496 0.8496 0.9397 0.9397 0.8490 0.8490 0.2905 0.4566 0.4566
0.6686 0.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21188.90684123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16751228
PAW double counting = 18940.18469381 -18795.71190582
entropy T*S EENTRO = 0.04501646
eigenvalues EBANDS = -2153.69989366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52091401 eV
energy without entropy = -383.56593047 energy(sigma->0) = -383.53591950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2052099E-02 (-0.1375424E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1485189 magnetization
Broyden mixing:
rms(total) = 0.73098E-03 rms(broyden)= 0.71859E-03
rms(prec ) = 0.86558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
7.8888 4.2239 3.1377 2.4699 2.4699 1.5849 1.5849 1.2834 1.2834 1.0741
1.0741 0.8490 0.8490 1.0744 0.8524 0.8524 0.9470 0.2905 0.4566 0.4566
0.7568 0.6510 0.6510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21188.99331033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16246278
PAW double counting = 18940.68058214 -18796.20754350
entropy T*S EENTRO = 0.04453585
eigenvalues EBANDS = -2153.61019719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52296611 eV
energy without entropy = -383.56750196 energy(sigma->0) = -383.53781139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.4702639E-03 (-0.3173736E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1484530 magnetization
Broyden mixing:
rms(total) = 0.88088E-03 rms(broyden)= 0.87760E-03
rms(prec ) = 0.99085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6240
8.1417 4.5587 3.1414 2.6222 2.6222 1.6586 1.6586 1.3037 1.3037 1.1244
1.1244 0.8496 0.8496 1.0673 1.0673 0.8463 0.8463 0.2905 0.4566 0.4566
0.8486 0.8054 0.6662 0.6662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21189.04804944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16283730
PAW double counting = 18940.76663616 -18796.29362069
entropy T*S EENTRO = 0.04448802
eigenvalues EBANDS = -2153.55623187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52343637 eV
energy without entropy = -383.56792439 energy(sigma->0) = -383.53826571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3809849E-03 (-0.1329310E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1484176 magnetization
Broyden mixing:
rms(total) = 0.69326E-03 rms(broyden)= 0.69301E-03
rms(prec ) = 0.78764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
8.4721 5.0833 3.1378 2.7583 2.5853 1.8891 1.8891 1.2522 1.2522 1.1781
1.1781 0.8491 0.8491 1.0319 1.0319 1.0233 0.8762 0.8762 0.2905 0.4566
0.4566 0.7930 0.7930 0.6543 0.6543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21189.06334177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16264001
PAW double counting = 18940.39797217 -18795.92504158
entropy T*S EENTRO = 0.04444873
eigenvalues EBANDS = -2153.54099906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52381736 eV
energy without entropy = -383.56826608 energy(sigma->0) = -383.53863360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1627284E-03 (-0.7013946E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484198 magnetization
Broyden mixing:
rms(total) = 0.29321E-03 rms(broyden)= 0.29119E-03
rms(prec ) = 0.33758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6314
8.4578 5.1301 3.1356 2.7826 2.5656 1.8625 1.8625 1.2600 1.2600 1.1974
1.1974 1.0856 1.0856 1.1090 0.8464 0.8464 0.8459 0.8459 0.8954 0.8954
0.2905 0.4566 0.4566 0.7309 0.6577 0.6577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21189.07599167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16267222
PAW double counting = 18940.40764038 -18795.93476000
entropy T*S EENTRO = 0.04451415
eigenvalues EBANDS = -2153.52855930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52398009 eV
energy without entropy = -383.56849423 energy(sigma->0) = -383.53881813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7118607E-04 (-0.3086471E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484410 magnetization
Broyden mixing:
rms(total) = 0.23769E-03 rms(broyden)= 0.23739E-03
rms(prec ) = 0.27096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
8.6942 5.4612 3.1337 2.9885 2.4199 2.1645 2.1645 1.2843 1.2843 1.2556
1.2556 1.1904 1.1086 1.1086 1.0475 1.0475 0.8473 0.8473 0.8581 0.8581
0.8675 0.2905 0.4566 0.4566 0.7594 0.6566 0.6566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21189.08103894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16273827
PAW double counting = 18940.27507386 -18795.80218422
entropy T*S EENTRO = 0.04458258
eigenvalues EBANDS = -2153.52372698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52405127 eV
energy without entropy = -383.56863385 energy(sigma->0) = -383.53891213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6825788E-04 (-0.2962801E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484348 magnetization
Broyden mixing:
rms(total) = 0.23790E-03 rms(broyden)= 0.23771E-03
rms(prec ) = 0.25339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
8.7465 5.6431 3.1333 3.2570 2.4156 2.0178 1.9419 1.9419 1.2636 1.2636
1.1466 1.1466 1.2575 1.0743 1.0743 0.8487 0.8487 1.0314 0.8470 0.8470
0.9042 0.9042 0.2905 0.4566 0.4566 0.7570 0.6583 0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21189.08665557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16278958
PAW double counting = 18940.15580310 -18795.68294407
entropy T*S EENTRO = 0.04462039
eigenvalues EBANDS = -2153.51823710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52411953 eV
energy without entropy = -383.56873992 energy(sigma->0) = -383.53899299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2558812E-04 (-0.1089995E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484362 magnetization
Broyden mixing:
rms(total) = 0.20508E-03 rms(broyden)= 0.20504E-03
rms(prec ) = 0.21513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
8.7580 5.9150 3.1329 3.1186 2.6756 2.6756 2.2760 1.8114 1.3598 1.3598
1.2856 1.2856 1.2761 1.2761 1.0645 1.0645 0.8485 0.8485 0.8612 0.8612
0.9143 0.9143 0.2905 0.4566 0.4566 0.8400 0.7532 0.6571 0.6571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21189.08595308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16275429
PAW double counting = 18940.05279033 -18795.57992071
entropy T*S EENTRO = 0.04463408
eigenvalues EBANDS = -2153.51895417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52414512 eV
energy without entropy = -383.56877920 energy(sigma->0) = -383.53902314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2712396E-04 (-0.1379315E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484257 magnetization
Broyden mixing:
rms(total) = 0.12930E-03 rms(broyden)= 0.12905E-03
rms(prec ) = 0.13837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
8.8210 6.0918 3.1328 3.8754 2.8707 2.4573 1.8584 1.8584 1.3774 1.3774
1.2182 1.2182 1.2908 1.2908 1.0857 1.0857 0.8489 0.8489 1.0131 0.8590
0.8590 0.2905 0.4566 0.4566 0.9010 0.8204 0.8204 0.7566 0.6581 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21189.08633968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16273298
PAW double counting = 18940.14754924 -18795.67469784
entropy T*S EENTRO = 0.04466850
eigenvalues EBANDS = -2153.51858958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52417224 eV
energy without entropy = -383.56884074 energy(sigma->0) = -383.53906174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5337373E-05 (-0.4151787E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1484257 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.15879855
-Hartree energ DENC = -21189.08740259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16273034
PAW double counting = 18940.10842912 -18795.63558467
entropy T*S EENTRO = 0.04467612
eigenvalues EBANDS = -2153.51753003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52417758 eV
energy without entropy = -383.56885369 energy(sigma->0) = -383.53906962
--------------------------------------------------------------------------------------------------------
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 -57.6106 2 -57.5338 3 -57.9023 4 -57.6913 5 -57.6011
6 -58.0291 7 -93.1849 8 -93.4638 9 -93.3036 10 -93.0281
11 -92.9807 12 -93.2254 13 -93.5918 14 -93.2708 15 -93.0330
16 -93.1213 17 -79.4850 18 -79.9320 19 -80.4015 20 -80.1514
21 -79.5486 22 -79.9058 23 -80.5098 24 -80.2847 25 -72.1983
26 -72.3745 27 -72.5214 28 -72.1254 29 -72.5402 30 -72.4370
31 -41.7142 32 -41.6364 33 -43.5432 34 -41.3466 35 -41.2936
36 -41.3751 37 -41.7002 38 -41.7474 39 -41.6812 40 -44.7520
41 -44.5766 42 -40.0578 43 -39.9588 44 -40.0291 45 -40.0251
46 -39.9320 47 -40.0149 48 -43.0837 49 -43.0957 50 -43.2156
51 -43.2268 52 -41.8189 53 -41.7220 54 -43.6206 55 -41.4489
56 -41.3963 57 -41.4620 58 -41.8132 59 -41.8644 60 -41.7989
61 -44.8167 62 -44.7179 63 -40.0470 64 -39.9910 65 -40.0962
66 -40.0559 67 -40.1088 68 -40.1088 69 -43.2443 70 -43.2375
71 -43.1577 72 -43.1658
E-fermi : -5.3695 XC(G=0): -1.0401 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0679 2.00000
2 -24.9140 2.00000
3 -24.5029 2.00000
4 -24.4090 2.00000
5 -24.2459 2.00000
6 -24.2208 2.00000
7 -23.7184 2.00000
8 -23.6978 2.00000
9 -20.7534 2.00000
10 -20.7046 2.00000
11 -20.5674 2.00000
12 -20.5184 2.00000
13 -19.7752 2.00000
14 -19.7549 2.00000
15 -17.3246 2.00000
16 -17.2297 2.00000
17 -16.8398 2.00000
18 -16.7338 2.00000
19 -16.4284 2.00000
20 -16.3482 2.00000
21 -13.7437 2.00000
22 -13.7317 2.00000
23 -13.4528 2.00000
24 -13.3303 2.00000
25 -12.9911 2.00000
26 -12.9890 2.00000
27 -12.5395 2.00000
28 -12.4069 2.00000
29 -12.4008 2.00000
30 -12.3477 2.00000
31 -11.8071 2.00000
32 -11.7735 2.00000
33 -11.6437 2.00000
34 -11.6271 2.00000
35 -11.5585 2.00000
36 -11.4892 2.00000
37 -10.7024 2.00000
38 -10.6500 2.00000
39 -10.3108 2.00000
40 -10.2421 2.00000
41 -10.0430 2.00000
42 -9.9866 2.00000
43 -9.8800 2.00000
44 -9.8314 2.00000
45 -9.7977 2.00000
46 -9.7949 2.00000
47 -9.7086 2.00000
48 -9.6365 2.00000
49 -9.5247 2.00000
50 -9.4898 2.00000
51 -9.3875 2.00000
52 -9.3457 2.00000
53 -9.2579 2.00000
54 -9.1879 2.00000
55 -9.1587 2.00000
56 -9.1153 2.00000
57 -8.8398 2.00000
58 -8.8221 2.00000
59 -8.7487 2.00000
60 -8.6928 2.00000
61 -8.6287 2.00000
62 -8.4979 2.00000
63 -8.2998 2.00000
64 -8.2725 2.00000
65 -8.2099 2.00000
66 -8.1560 2.00000
67 -8.0271 2.00000
68 -8.0109 2.00000
69 -7.8525 2.00000
70 -7.7850 2.00000
71 -7.7191 2.00000
72 -7.5794 2.00000
73 -7.4744 2.00000
74 -7.3936 2.00000
75 -7.3149 2.00000
76 -7.2742 2.00000
77 -7.2168 2.00000
78 -7.1173 2.00000
79 -7.0735 2.00000
80 -7.0332 2.00000
81 -6.8809 2.00000
82 -6.8341 2.00000
83 -6.7352 2.00000
84 -6.6443 2.00000
85 -6.2810 2.00000
86 -6.2444 2.00000
87 -6.0403 2.00002
88 -6.0257 2.00004
89 -5.7437 2.02371
90 -5.5952 2.06770
91 -5.5461 2.01677
92 -5.5019 1.89175
93 -0.9331 -0.00000
94 -0.7178 -0.00000
95 -0.5338 -0.00000
96 -0.4785 -0.00000
97 -0.3001 -0.00000
98 -0.2739 -0.00000
99 -0.1088 -0.00000
100 -0.0408 0.00000
101 0.0459 0.00000
102 0.1976 0.00000
103 0.2184 0.00000
104 0.2438 0.00000
105 0.2922 0.00000
106 0.3510 0.00000
107 0.4081 0.00000
108 0.4247 0.00000
109 0.4814 0.00000
110 0.4906 0.00000
111 0.5269 0.00000
112 0.5776 0.00000
113 0.6067 0.00000
114 0.6674 0.00000
115 0.7064 0.00000
116 0.7133 0.00000
117 0.7400 0.00000
118 0.7769 0.00000
119 0.8177 0.00000
120 0.8346 0.00000
121 0.8512 0.00000
122 0.8833 0.00000
123 0.9155 0.00000
124 0.9235 0.00000
125 0.9971 0.00000
126 1.0193 0.00000
127 1.0583 0.00000
128 1.0641 0.00000
129 1.0844 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.441 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.077 1.330 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.117 0.086 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3058.01347 5548.82302 6245.30992 1030.24659 1063.69377 -902.23501
Hartree 5133.18038 7574.58659 8481.31461 802.68308 899.56470 -860.33357
E(xc) -724.07384 -723.59672 -724.10186 0.69883 0.40329 0.01154
Local -10171.79198-15085.96563-16731.23216 -1790.33346 -1950.01618 1775.02713
n-local -63.42371 -63.58707 -66.41319 0.32458 0.57108 1.11821
augment 10.05859 9.31229 11.91515 -2.14319 -0.60635 -0.49765
Kinetic 2734.19418 2716.86042 2758.85011 -41.75805 -13.57703 -12.99884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0801559 -10.8043664 -11.5946752 -0.2816223 0.0332770 0.0918169
in kB -1.9724861 -1.9233901 -2.0640806 -0.0501343 0.0059240 0.0163452
external PRESSURE = -1.9866523 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
-----------------------------------------------------------------------------------------------
0.896E+02 -.164E+02 0.116E+03 -.882E+02 0.163E+02 -.113E+03 -.137E+01 0.186E+00 -.337E+01 -.253E-04 -.582E-04 0.189E-04
-.254E+02 0.126E+03 -.783E+02 0.236E+02 -.123E+03 0.775E+02 0.173E+01 -.245E+01 0.782E+00 0.546E-05 -.434E-04 0.104E-03
-.441E+02 0.824E+01 0.436E+02 0.418E+02 -.643E+01 -.432E+02 0.224E+01 -.180E+01 -.401E+00 -.154E-03 -.410E-04 0.571E-04
-.652E+02 -.795E+01 0.123E+03 0.641E+02 0.646E+01 -.120E+03 0.113E+01 0.149E+01 -.326E+01 -.556E-04 -.326E-05 0.372E-04
0.826E+02 0.448E+02 -.657E+02 -.795E+02 -.449E+02 0.648E+02 -.300E+01 0.117E+00 0.835E+00 -.988E-04 0.199E-04 0.146E-03
0.118E+03 0.896E+02 0.727E+02 -.115E+03 -.894E+02 -.718E+02 -.294E+01 -.223E+00 -.836E+00 -.422E-04 0.683E-04 0.524E-04
0.123E+02 0.211E+02 -.243E+01 -.863E+01 -.213E+02 0.239E+01 -.368E+01 0.155E+00 0.292E-01 -.191E-03 -.125E-03 -.264E-05
0.683E+01 -.264E+02 0.582E+02 -.617E+01 0.230E+02 -.591E+02 -.663E+00 0.342E+01 0.847E+00 -.915E-04 -.117E-03 0.184E-04
0.175E+03 -.127E+03 -.126E+02 -.177E+03 0.129E+03 0.132E+02 0.224E+01 -.203E+01 -.582E+00 0.240E-03 -.303E-03 -.927E-04
0.917E+02 0.759E+02 -.134E+03 -.921E+02 -.767E+02 0.137E+03 0.395E+00 0.879E+00 -.222E+01 0.630E-03 -.188E-03 -.206E-03
0.630E+02 0.183E+03 -.163E+02 -.624E+02 -.186E+03 0.157E+02 -.553E+00 0.236E+01 0.688E+00 0.809E-05 0.254E-03 -.288E-03
-.268E+00 0.373E+02 0.693E+01 -.204E+01 -.396E+02 -.715E+01 0.231E+01 0.235E+01 0.224E+00 0.763E-05 0.620E-04 0.215E-03
0.132E+02 0.521E+02 0.768E+02 -.156E+02 -.501E+02 -.777E+02 0.245E+01 -.200E+01 0.966E+00 0.724E-04 0.148E-04 -.248E-04
-.231E+03 0.127E+02 -.190E+02 0.234E+03 -.127E+02 0.198E+02 -.339E+01 -.993E-02 -.844E+00 -.985E-04 -.232E-03 0.148E-03
-.154E+02 -.748E+02 -.133E+03 0.145E+02 0.752E+02 0.135E+03 0.910E+00 -.487E+00 -.228E+01 0.634E-04 0.430E-04 0.354E-03
-.107E+02 -.177E+03 0.180E+02 0.100E+02 0.178E+03 -.190E+02 0.742E+00 -.154E+01 0.937E+00 -.999E-04 0.741E-04 0.347E-03
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.250E+02 0.154E+01 -.287E+02 0.530E-04 -.142E-03 0.130E-03
0.145E+03 -.344E+01 0.478E+02 -.144E+03 -.656E+01 -.589E+02 -.111E+01 0.100E+02 0.110E+02 0.198E-03 -.112E-03 -.148E-03
-.102E+02 -.252E+03 -.162E+03 -.189E+02 0.244E+03 0.179E+03 0.292E+02 0.789E+01 -.173E+02 0.402E-04 -.160E-03 -.383E-04
0.809E+02 -.234E+03 0.241E+03 -.116E+03 0.246E+03 -.248E+03 0.355E+02 -.120E+02 0.712E+01 -.978E-05 -.315E-03 0.182E-03
-.223E+03 0.143E+03 -.254E+03 0.241E+03 -.126E+03 0.283E+03 -.181E+02 -.173E+02 -.290E+02 -.354E-04 0.159E-04 0.369E-03
-.932E+02 -.569E+02 0.221E+02 0.809E+02 0.680E+02 -.285E+02 0.123E+02 -.111E+02 0.636E+01 -.128E-03 0.352E-04 0.225E-03
-.953E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.470E+01 -.246E+02 -.251E+02 -.653E-04 -.142E-03 0.153E-03
-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.334E+02 0.103E+02 -.142E+02 -.506E-04 0.604E-04 0.170E-03
0.130E+03 0.633E+02 -.542E+02 -.129E+03 -.649E+02 0.549E+02 -.265E+00 0.155E+01 -.632E+00 0.327E-03 -.127E-03 -.222E-03
0.103E+03 0.133E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.241E+01 0.154E+02 -.253E+01 0.874E-04 -.255E-03 -.163E-03
0.208E+03 -.305E+02 -.702E+02 -.208E+03 0.209E+02 0.796E+02 -.268E+00 0.964E+01 -.939E+01 0.130E-04 0.769E-04 -.173E-03
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0.201E+02 0.432E+02 0.690E+02 -.202E+02 -.470E+02 -.726E+02 0.109E+00 0.384E+01 0.360E+01 -.844E-05 -.770E-05 0.323E-05
0.655E+02 -.537E+02 0.447E+02 -.692E+02 0.572E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.975E-05 -.364E-04 0.126E-04
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0.268E+01 0.718E+02 0.267E+02 -.316E+01 -.759E+02 -.303E+02 0.483E+00 0.404E+01 0.351E+01 -.684E-05 -.189E-05 0.178E-04
0.126E+02 0.437E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.185E+01 0.179E+01 -.475E+01 0.467E-05 -.111E-04 0.471E-04
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0.113E+01 0.326E+02 0.653E+02 -.132E+01 -.356E+02 -.697E+02 0.182E+00 0.300E+01 0.442E+01 -.397E-04 -.291E-04 -.371E-04
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-.727E+02 -.915E+02 -.359E+02 0.791E+02 0.966E+02 0.374E+02 -.638E+01 -.509E+01 -.149E+01 0.508E-04 0.217E-04 0.247E-04
-.728E+02 -.477E+02 0.714E+02 0.800E+02 0.493E+02 -.752E+02 -.717E+01 -.159E+01 0.386E+01 0.147E-04 -.399E-04 0.170E-05
0.299E+02 -.470E+02 -.378E+02 -.302E+02 0.489E+02 0.402E+02 0.310E+00 -.192E+01 -.240E+01 0.428E-04 0.310E-05 0.853E-05
0.520E+02 -.357E+02 0.375E+02 -.536E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.241E+01 0.149E-04 -.263E-04 -.323E-04
0.324E+02 0.506E+02 -.233E+02 -.332E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.287E+00 0.639E-04 -.326E-04 -.159E-04
0.231E+01 -.339E+01 -.554E+02 -.867E+00 0.438E+01 0.580E+02 -.144E+01 -.993E+00 -.255E+01 0.108E-03 -.104E-04 0.248E-04
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.905E+00 -.778E+00 0.624E-05 0.137E-04 -.249E-04
0.396E+02 0.564E+02 -.511E+01 -.417E+02 -.587E+02 0.574E+01 0.205E+01 0.225E+01 -.631E+00 0.401E-04 0.243E-04 -.530E-04
-.349E+02 -.111E+02 0.611E+02 0.406E+02 0.144E+02 -.641E+02 -.565E+01 -.332E+01 0.298E+01 -.160E-03 -.104E-03 0.821E-04
0.835E+02 0.963E+00 0.623E+02 -.895E+02 0.464E+00 -.659E+02 0.602E+01 -.143E+01 0.363E+01 0.192E-03 -.510E-04 0.101E-03
0.335E+02 -.778E+02 -.369E+02 -.336E+02 0.845E+02 0.396E+02 0.618E-01 -.674E+01 -.261E+01 0.780E-05 0.229E-03 0.525E-04
0.835E+02 0.408E+01 0.469E+02 -.883E+02 -.496E+01 -.521E+02 0.486E+01 0.884E+00 0.524E+01 -.157E-03 -.114E-04 -.215E-03
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.708E+02 0.273E+01 -.306E+01 0.328E+01 -.334E-04 0.456E-05 -.897E-05
-.829E+02 -.481E+01 0.438E+02 0.879E+02 0.532E+01 -.453E+02 -.506E+01 -.515E+00 0.144E+01 -.147E-04 -.973E-05 0.118E-04
-.311E+02 0.101E+03 -.196E+02 0.309E+02 -.109E+03 0.176E+02 0.302E+00 0.780E+01 0.199E+01 -.528E-06 0.685E-04 0.771E-04
0.391E+02 -.174E+02 0.300E+02 -.420E+02 0.206E+02 -.332E+02 0.281E+01 -.324E+01 0.327E+01 -.174E-04 -.141E-04 0.358E-04
0.135E+02 -.896E+01 -.741E+02 -.137E+02 0.111E+02 0.791E+02 0.209E+00 -.213E+01 -.494E+01 -.222E-04 -.889E-05 0.297E-04
0.452E+02 0.615E+02 -.202E+02 -.477E+02 -.663E+02 0.204E+02 0.250E+01 0.474E+01 -.229E+00 -.106E-04 0.198E-04 0.404E-04
0.372E+02 0.758E+02 0.158E+02 -.386E+02 -.809E+02 -.162E+02 0.141E+01 0.518E+01 0.339E+00 -.209E-04 -.686E-04 0.107E-04
0.362E+02 -.761E+01 0.677E+02 -.377E+02 0.994E+01 -.723E+02 0.142E+01 -.233E+01 0.459E+01 -.369E-04 0.717E-04 -.858E-04
0.581E+02 0.318E+01 -.240E+02 -.612E+02 -.965E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 -.673E-04 0.596E-04 0.877E-04
-.218E+02 0.126E+03 -.136E+02 0.226E+02 -.135E+03 0.135E+02 -.798E+00 0.825E+01 0.971E-01 -.204E-05 -.713E-04 0.345E-04
0.161E+02 0.302E+02 0.111E+03 -.193E+02 -.310E+02 -.118E+03 0.318E+01 0.828E+00 0.762E+01 0.770E-05 0.166E-04 0.424E-04
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.227E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.436E-05 0.265E-05 0.436E-04
-.693E+02 0.205E+01 0.334E+02 0.713E+02 -.207E+01 -.358E+02 -.197E+01 0.160E-01 0.237E+01 0.650E-06 -.162E-04 0.497E-04
0.114E+02 -.512E+02 -.263E+02 -.131E+02 0.538E+02 0.266E+02 0.169E+01 -.254E+01 -.260E+00 0.715E-06 -.272E-04 0.439E-04
0.155E+01 0.142E+02 -.519E+02 -.258E+01 -.164E+02 0.538E+02 0.104E+01 0.220E+01 -.193E+01 -.137E-04 0.884E-05 0.143E-04
0.252E+02 -.339E+02 0.140E+01 -.282E+02 0.338E+02 -.116E+01 0.299E+01 0.753E-02 -.231E+00 -.453E-05 -.109E-04 0.359E-04
-.230E+02 -.643E+02 0.777E+00 0.240E+02 0.672E+02 -.241E+00 -.103E+01 -.286E+01 -.529E+00 -.433E-05 -.269E-04 0.546E-04
0.196E+02 0.327E+02 0.661E+02 -.231E+02 -.380E+02 -.693E+02 0.354E+01 0.530E+01 0.325E+01 -.134E-03 -.159E-03 -.629E-04
-.891E+02 -.249E+02 0.534E+02 0.957E+02 0.255E+02 -.561E+02 -.665E+01 -.617E+00 0.264E+01 0.171E-03 0.137E-04 -.279E-04
-.783E+02 0.419E+02 -.376E+02 0.828E+02 -.472E+02 0.396E+02 -.451E+01 0.526E+01 -.197E+01 -.335E-04 0.271E-04 -.276E-04
-.672E+02 -.726E+02 0.139E+02 0.708E+02 0.782E+02 -.168E+02 -.357E+01 -.556E+01 0.281E+01 -.276E-04 -.659E-04 0.231E-04
-----------------------------------------------------------------------------------------------
-.422E+02 0.220E+02 0.925E+02 -.185E-12 0.284E-13 -.355E-13 0.422E+02 -.221E+02 -.925E+02 0.460E-03 -.193E-02 0.241E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64383 10.90837 6.33669 -0.006553 0.002473 0.002891
11.02243 8.72777 8.53354 0.001871 0.002434 -0.001902
13.76790 10.60772 6.17755 0.001938 0.006898 0.002691
17.61607 6.74608 4.64119 0.004386 0.000815 -0.000839
15.69946 7.57982 6.94785 0.004243 -0.003644 -0.021865
15.30945 4.75195 4.01961 0.003507 0.002651 0.002346
10.07248 10.24639 8.00248 -0.012469 -0.004917 -0.009272
12.29723 11.75697 6.27271 -0.002883 0.023939 -0.008288
6.91589 9.91815 8.34141 -0.033335 0.019477 0.004979
5.24571 8.25938 10.19216 0.002795 -0.002912 0.003975
6.79318 6.94421 7.85383 0.004222 -0.005777 -0.000095
17.47552 7.41283 6.39745 0.005710 -0.019869 0.007469
17.13638 4.96498 4.37301 -0.000668 0.010049 0.002777
19.46226 9.81372 6.90151 -0.022442 -0.008753 -0.013422
19.19182 11.99018 8.96342 -0.050243 -0.033450 -0.021163
18.27827 12.50822 6.12327 0.017343 -0.006357 -0.068972
10.17175 11.45147 9.13132 -0.018700 -0.017420 0.005952
8.48496 9.80502 7.88267 0.052376 -0.000357 -0.005776
12.34867 12.64011 7.70187 -0.015099 0.004048 -0.006571
12.30820 12.77666 4.95641 -0.029792 0.007019 0.028971
18.33783 6.43354 7.41679 0.014541 -0.022096 -0.017691
18.14975 8.91627 6.47108 0.022121 0.017148 0.015022
17.59461 4.19127 5.78660 0.003347 -0.012472 -0.000844
18.02717 4.22738 3.17366 -0.000269 -0.004181 -0.021228
6.32569 8.34494 8.81342 -0.002091 -0.005850 -0.003813
6.83060 7.18976 6.14917 -0.018812 -0.004304 0.004611
3.81955 9.22507 10.08551 -0.001424 -0.009919 -0.006091
18.99560 11.43493 7.30629 0.022704 0.005400 0.068442
18.61432 12.11883 4.47949 -0.042853 -0.056568 -0.041630
20.77561 12.38767 9.51221 -0.033239 0.019309 -0.005711
10.63192 10.09955 5.58612 0.003842 0.005946 0.001241
9.89448 11.64995 6.00641 -0.011789 -0.003587 -0.000673
10.88379 12.09515 8.93485 0.014410 0.012442 -0.004538
10.92236 7.90773 7.80640 0.000591 -0.004930 -0.000679
10.64245 8.36695 9.50117 0.000129 -0.002391 0.004738
12.09376 8.94794 8.65738 -0.001648 -0.002037 -0.000750
14.72408 11.15638 6.16863 -0.016698 0.004697 -0.003082
13.72453 9.99236 5.26499 -0.005445 0.015178 0.007058
13.79176 9.92743 7.04125 -0.011074 0.018617 -0.008548
13.10622 13.22676 7.85387 0.001887 0.010203 0.002773
13.16044 12.94561 4.52643 0.014386 0.010962 -0.011733
6.74295 10.83277 9.51107 0.001620 -0.006174 -0.005578
6.15090 10.45142 7.17581 0.002980 -0.005131 0.001957
4.86009 6.82513 10.31507 0.002037 0.001521 0.004174
5.93744 8.74747 11.41989 0.003809 0.003202 -0.002656
8.17160 6.51148 8.22735 -0.005447 0.000052 -0.001286
5.79923 5.87655 8.15940 -0.001323 -0.000796 -0.000613
7.62291 7.67238 5.73199 0.007891 0.002816 -0.004348
5.97613 7.40689 5.64065 0.003081 -0.000994 0.001838
3.81498 10.17757 10.43979 0.002149 0.010401 0.002883
3.14030 9.10648 9.33793 0.002282 -0.000902 0.003289
17.03268 7.38168 3.95260 0.005189 0.000000 0.008216
18.67570 6.84886 4.34678 0.000931 -0.001158 -0.003959
18.28569 5.49066 7.15450 0.011574 0.012058 0.008107
15.13142 8.23633 6.27346 0.009768 -0.027957 0.005099
15.65903 8.01625 7.95740 -0.000055 -0.009299 0.004081
15.19377 6.60318 6.98377 0.013332 -0.017201 0.008206
15.03132 3.68933 3.95002 0.002156 -0.004573 0.002567
15.03080 5.23449 3.06900 -0.002453 -0.000805 0.004704
14.69666 5.20866 4.81139 0.001852 -0.002682 0.002065
17.67773 3.22445 5.75203 0.005869 0.011202 -0.002515
17.63074 4.14476 2.29288 0.003846 0.003671 0.010883
20.12304 9.23885 8.11108 -0.000054 0.001426 -0.000143
20.41271 9.80629 5.75108 0.002350 -0.002387 -0.001208
18.36525 13.23057 9.05968 0.004049 0.006548 0.000736
18.70012 10.92785 9.88596 0.009220 0.008675 -0.001717
16.78615 12.49478 6.23564 -0.009453 0.002071 0.008182
18.78897 13.88488 6.39005 0.001293 0.004680 0.006793
18.11799 11.35409 4.02445 0.034093 0.058994 0.034831
19.56109 12.19415 4.11339 -0.015236 -0.008276 0.011443
21.41524 11.64224 9.77457 0.029365 -0.027769 0.014604
21.28438 13.16655 9.10094 0.014462 0.020874 -0.001395
-----------------------------------------------------------------------------------
total drift: -0.021922 -0.039884 0.026027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5241775785 eV
energy without entropy= -383.5688536945 energy(sigma->0) = -383.53906962
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.506 0.017 2.195
4 0.672 1.492 0.013 2.177
5 0.672 1.507 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.960 0.317 1.950
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.680 0.980 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.273 1.912
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.898
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.962 2.237 0.014 3.212
30 0.964 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 325.703
User time (sec): 320.676
System time (sec): 5.027
Elapsed time (sec): 325.836
Maximum memory used (kb): 2897156.
Average memory used (kb): N/A
Minor page faults: 265283
Major page faults: 0
Voluntary context switches: 4061