iterations/neb0_image04_iter36_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:39:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.263 0.397 0.272- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.640 0.493- 53 1.10 52 1.10 12 1.84 13 1.85
5 0.560 0.582 0.510- 55 1.10 57 1.11 56 1.12 12 1.84
6 0.599 0.776 0.492- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.265 0.490 0.278- 17 1.65 18 1.65 2 1.86 1 1.88
8 0.165 0.536 0.238- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.356 0.541 0.355- 42 1.47 43 1.48 18 1.65 25 1.74
10 0.442 0.473 0.347- 45 1.47 44 1.51 25 1.73 27 1.75
11 0.371 0.422 0.479- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.613 0.576 0.450- 22 1.65 21 1.68 5 1.84 4 1.84
13 0.647 0.726 0.447- 24 1.67 23 1.68 4 1.85 6 1.88
14 0.640 0.422 0.443- 64 1.50 63 1.50 22 1.65 28 1.74
15 0.575 0.321 0.371- 65 1.49 66 1.49 30 1.73 28 1.77
16 0.570 0.366 0.566- 67 1.49 68 1.50 29 1.72 28 1.76
17 0.277 0.519 0.177- 33 0.99 7 1.65
18 0.305 0.512 0.348- 9 1.65 7 1.65
19 0.189 0.562 0.144- 40 0.98 8 1.67
20 0.130 0.596 0.268- 41 0.97 8 1.66
21 0.603 0.584 0.340- 54 0.98 12 1.68
22 0.632 0.501 0.470- 14 1.65 12 1.65
23 0.645 0.713 0.336- 61 0.97 13 1.68
24 0.694 0.769 0.463- 62 0.96 13 1.67
25 0.390 0.477 0.396- 10 1.73 9 1.74 11 1.75
26 0.341 0.460 0.564- 48 1.01 49 1.02 11 1.73
27 0.456 0.558 0.341- 51 1.02 50 1.08 10 1.75
28 0.594 0.371 0.460- 14 1.74 16 1.76 15 1.77
29 0.605 0.385 0.653- 70 1.02 69 1.03 16 1.72
30 0.609 0.258 0.332- 71 1.01 72 1.02 15 1.73
31 0.200 0.499 0.377- 1 1.10
32 0.220 0.579 0.342- 1 1.10
33 0.252 0.544 0.148- 17 0.99
34 0.258 0.373 0.337- 2 1.10
35 0.295 0.377 0.245- 2 1.10
36 0.236 0.380 0.227- 2 1.10
37 0.107 0.463 0.171- 3 1.10
38 0.117 0.439 0.284- 3 1.10
39 0.155 0.416 0.198- 3 1.10
40 0.170 0.586 0.101- 19 0.98
41 0.101 0.583 0.293- 20 0.97
42 0.373 0.560 0.266- 9 1.47
43 0.355 0.599 0.416- 9 1.48
44 0.470 0.426 0.404- 10 1.51
45 0.446 0.451 0.253- 10 1.47
46 0.340 0.373 0.438- 11 1.49
47 0.411 0.388 0.517- 11 1.49
48 0.310 0.476 0.552- 26 1.01
49 0.357 0.491 0.608- 26 1.02
50 0.489 0.565 0.312- 27 1.08
51 0.459 0.579 0.402- 27 1.02
52 0.646 0.640 0.565- 4 1.10
53 0.686 0.623 0.480- 4 1.10
54 0.618 0.624 0.314- 21 0.98
55 0.558 0.576 0.583- 5 1.10
56 0.545 0.537 0.478- 5 1.12
57 0.541 0.628 0.489- 5 1.11
58 0.598 0.827 0.462- 6 1.10
59 0.601 0.782 0.565- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.752 0.298- 23 0.97
62 0.695 0.802 0.509- 24 0.96
63 0.651 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.50
65 0.533 0.289 0.403- 15 1.49
66 0.567 0.364 0.291- 15 1.49
67 0.532 0.414 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.50
69 0.611 0.434 0.667- 29 1.03
70 0.632 0.356 0.667- 29 1.02
71 0.634 0.269 0.288- 30 1.01
72 0.618 0.219 0.373- 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)
0.211385970 0.527886910 0.318780340
0.263018010 0.396842990 0.271820050
0.132991140 0.456410590 0.221320410
0.651896400 0.639946960 0.492540180
0.559823350 0.582377620 0.509945620
0.599089390 0.775959970 0.491920430
0.264791180 0.489870830 0.277648070
0.164887330 0.535840130 0.238268640
0.356125040 0.540755470 0.354648290
0.441866020 0.472756430 0.346641640
0.370767950 0.422342070 0.479191120
0.613083950 0.576185150 0.449666340
0.647127420 0.725739960 0.446952280
0.640410020 0.421825000 0.442707810
0.574986780 0.320905620 0.370699260
0.569653510 0.365860920 0.566176230
0.276519040 0.518922270 0.177198390
0.304725940 0.511940730 0.347627080
0.188911910 0.562418220 0.144177170
0.129591320 0.595649510 0.268349040
0.603343030 0.584495980 0.340150760
0.632081000 0.500501040 0.470320450
0.644539990 0.713482370 0.336494180
0.693990730 0.768739280 0.462928860
0.389788360 0.476729260 0.395872020
0.341137660 0.459723960 0.564380130
0.456287870 0.557599630 0.340827460
0.594370910 0.370568810 0.460236900
0.604993130 0.384832590 0.653247740
0.609459150 0.258070200 0.332290870
0.199771250 0.499255540 0.377120880
0.219834750 0.578650730 0.342381630
0.252204950 0.543774530 0.147841110
0.257595800 0.372893040 0.336728080
0.294566250 0.377103010 0.245382320
0.236262290 0.380480050 0.226753260
0.106593100 0.463463590 0.171134020
0.117181700 0.439394880 0.283752050
0.154949900 0.415996890 0.197876830
0.169889620 0.585723620 0.101477190
0.100777580 0.582890220 0.293116760
0.372831700 0.560443340 0.265997600
0.355379570 0.598824870 0.415879950
0.469616480 0.426431640 0.403746600
0.446120620 0.451303330 0.253051560
0.339603530 0.373120470 0.438035500
0.410777280 0.388133860 0.516718600
0.309818550 0.476486750 0.552431250
0.356879860 0.491261560 0.607606700
0.488835100 0.565461800 0.311781770
0.459052030 0.579163850 0.401850020
0.646084360 0.640054760 0.565155130
0.686122220 0.622795430 0.480490600
0.618360850 0.623618900 0.314016170
0.557561850 0.575808250 0.582776130
0.544718870 0.537216440 0.478435670
0.541044690 0.627800220 0.489087540
0.598225900 0.826522210 0.462493100
0.601168410 0.781596690 0.565074770
0.566705180 0.752362110 0.477601350
0.650635480 0.751513330 0.298286280
0.694604620 0.802271670 0.508562170
0.651464860 0.417393260 0.345584400
0.679674570 0.401462240 0.497756720
0.533197560 0.289333190 0.403147890
0.566513770 0.363625780 0.290965470
0.532000260 0.414396670 0.574482070
0.553358620 0.295572740 0.577502290
0.611479840 0.434154530 0.667108570
0.632424390 0.356434590 0.667062850
0.633776530 0.268732640 0.287840970
0.618369390 0.219199120 0.372686660
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)
0.21138597 0.52788691 0.31878034
0.26301801 0.39684299 0.27182005
0.13299114 0.45641059 0.22132041
0.65189640 0.63994696 0.49254018
0.55982335 0.58237762 0.50994562
0.59908939 0.77595997 0.49192043
0.26479118 0.48987083 0.27764807
0.16488733 0.53584013 0.23826864
0.35612504 0.54075547 0.35464829
0.44186602 0.47275643 0.34664164
0.37076795 0.42234207 0.47919112
0.61308395 0.57618515 0.44966634
0.64712742 0.72573996 0.44695228
0.64041002 0.42182500 0.44270781
0.57498678 0.32090562 0.37069926
0.56965351 0.36586092 0.56617623
0.27651904 0.51892227 0.17719839
0.30472594 0.51194073 0.34762708
0.18891191 0.56241822 0.14417717
0.12959132 0.59564951 0.26834904
0.60334303 0.58449598 0.34015076
0.63208100 0.50050104 0.47032045
0.64453999 0.71348237 0.33649418
0.69399073 0.76873928 0.46292886
0.38978836 0.47672926 0.39587202
0.34113766 0.45972396 0.56438013
0.45628787 0.55759963 0.34082746
0.59437091 0.37056881 0.46023690
0.60499313 0.38483259 0.65324774
0.60945915 0.25807020 0.33229087
0.19977125 0.49925554 0.37712088
0.21983475 0.57865073 0.34238163
0.25220495 0.54377453 0.14784111
0.25759580 0.37289304 0.33672808
0.29456625 0.37710301 0.24538232
0.23626229 0.38048005 0.22675326
0.10659310 0.46346359 0.17113402
0.11718170 0.43939488 0.28375205
0.15494990 0.41599689 0.19787683
0.16988962 0.58572362 0.10147719
0.10077758 0.58289022 0.29311676
0.37283170 0.56044334 0.26599760
0.35537957 0.59882487 0.41587995
0.46961648 0.42643164 0.40374660
0.44612062 0.45130333 0.25305156
0.33960353 0.37312047 0.43803550
0.41077728 0.38813386 0.51671860
0.30981855 0.47648675 0.55243125
0.35687986 0.49126156 0.60760670
0.48883510 0.56546180 0.31178177
0.45905203 0.57916385 0.40185002
0.64608436 0.64005476 0.56515513
0.68612222 0.62279543 0.48049060
0.61836085 0.62361890 0.31401617
0.55756185 0.57580825 0.58277613
0.54471887 0.53721644 0.47843567
0.54104469 0.62780022 0.48908754
0.59822590 0.82652221 0.46249310
0.60116841 0.78159669 0.56507477
0.56670518 0.75236211 0.47760135
0.65063548 0.75151333 0.29828628
0.69460462 0.80227167 0.50856217
0.65146486 0.41739326 0.34558440
0.67967457 0.40146224 0.49775672
0.53319756 0.28933319 0.40314789
0.56651377 0.36362578 0.29096547
0.53200026 0.41439667 0.57448207
0.55335862 0.29557274 0.57750229
0.61147984 0.43415453 0.66710857
0.63242439 0.35643459 0.66706285
0.63377653 0.26873264 0.28784097
0.61836939 0.21919912 0.37268666
position of ions in cartesian coordinates (Angst):
6.34157910 10.55773820 4.78170510
7.89054030 7.93685980 4.07730075
3.98973420 9.12821180 3.31980615
19.55689200 12.79893920 7.38810270
16.79470050 11.64755240 7.64918430
17.97268170 15.51919940 7.37880645
7.94373540 9.79741660 4.16472105
4.94661990 10.71680260 3.57402960
10.68375120 10.81510940 5.31972435
13.25598060 9.45512860 5.19962460
11.12303850 8.44684140 7.18786680
18.39251850 11.52370300 6.74499510
19.41382260 14.51479920 6.70428420
19.21230060 8.43650000 6.64061715
17.24960340 6.41811240 5.56048890
17.08960530 7.31721840 8.49264345
8.29557120 10.37844540 2.65797585
9.14177820 10.23881460 5.21440620
5.66735730 11.24836440 2.16265755
3.88773960 11.91299020 4.02523560
18.10029090 11.68991960 5.10226140
18.96243000 10.01002080 7.05480675
19.33619970 14.26964740 5.04741270
20.81972190 15.37478560 6.94393290
11.69365080 9.53458520 5.93808030
10.23412980 9.19447920 8.46570195
13.68863610 11.15199260 5.11241190
17.83112730 7.41137620 6.90355350
18.14979390 7.69665180 9.79871610
18.28377450 5.16140400 4.98436305
5.99313750 9.98511080 5.65681320
6.59504250 11.57301460 5.13572445
7.56614850 10.87549060 2.21761665
7.72787400 7.45786080 5.05092120
8.83698750 7.54206020 3.68073480
7.08786870 7.60960100 3.40129890
3.19779300 9.26927180 2.56701030
3.51545100 8.78789760 4.25628075
4.64849700 8.31993780 2.96815245
5.09668860 11.71447240 1.52215785
3.02332740 11.65780440 4.39675140
11.18495100 11.20886680 3.98996400
10.66138710 11.97649740 6.23819925
14.08849440 8.52863280 6.05619900
13.38361860 9.02606660 3.79577340
10.18810590 7.46240940 6.57053250
12.32331840 7.76267720 7.75077900
9.29455650 9.52973500 8.28646875
10.70639580 9.82523120 9.11410050
14.66505300 11.30923600 4.67672655
13.77156090 11.58327700 6.02775030
19.38253080 12.80109520 8.47732695
20.58366660 12.45590860 7.20735900
18.55082550 12.47237800 4.71024255
16.72685550 11.51616500 8.74164195
16.34156610 10.74432880 7.17653505
16.23134070 12.55600440 7.33631310
17.94677700 16.53044420 6.93739650
18.03505230 15.63193380 8.47612155
17.00115540 15.04724220 7.16402025
19.51906440 15.03026660 4.47429420
20.83813860 16.04543340 7.62843255
19.54394580 8.34786520 5.18376600
20.39023710 8.02924480 7.46635080
15.99592680 5.78666380 6.04721835
16.99541310 7.27251560 4.36448205
15.96000780 8.28793340 8.61723105
16.60075860 5.91145480 8.66253435
18.34439520 8.68309060 10.00662855
18.97273170 7.12869180 10.00594275
19.01329590 5.37465280 4.31761455
18.55108170 4.38398240 5.59029990
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1423 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1446218E+04 (-0.4420940E+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 = 14381.55217887
-Hartree energ DENC = -19901.22832755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86798694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00706390
eigenvalues EBANDS = -1103.83091161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.21794274 eV
energy without entropy = 1446.21087884 energy(sigma->0) = 1446.21558810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215031E+04 (-0.1137539E+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 = 14381.55217887
-Hartree energ DENC = -19901.22832755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86798694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05094831
eigenvalues EBANDS = -2318.90591384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.18682492 eV
energy without entropy = 231.13587661 energy(sigma->0) = 231.16984215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5948231E+03 (-0.5915891E+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 = 14381.55217887
-Hartree energ DENC = -19901.22832755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86798694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03697406
eigenvalues EBANDS = -2913.71508167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.63631716 eV
energy without entropy = -363.67329122 energy(sigma->0) = -363.64864185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6918951E+02 (-0.6893406E+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 = 14381.55217887
-Hartree energ DENC = -19901.22832755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86798694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03646249
eigenvalues EBANDS = -2982.90407632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.82582338 eV
energy without entropy = -432.86228587 energy(sigma->0) = -432.83797755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1577798E+01 (-0.1575579E+01)
number of electron 184.0000027 magnetization
augmentation part 8.2651305 magnetization
Broyden mixing:
rms(total) = 0.42621E+01 rms(broyden)= 0.42597E+01
rms(prec ) = 0.44223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -19901.22832755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86798694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03720198
eigenvalues EBANDS = -2984.48261418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.40362175 eV
energy without entropy = -434.44082373 energy(sigma->0) = -434.41602241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4579523E+02 (-0.1495369E+02)
number of electron 184.0000022 magnetization
augmentation part 6.3555737 magnetization
Broyden mixing:
rms(total) = 0.20784E+01 rms(broyden)= 0.20776E+01
rms(prec ) = 0.21166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20330.00415769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12650971
PAW double counting = 10134.68159073 -9989.18178860
entropy T*S EENTRO = 0.04208896
eigenvalues EBANDS = -2530.06652050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.60839294 eV
energy without entropy = -388.65048189 energy(sigma->0) = -388.62242259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3446275E+01 (-0.1307192E+01)
number of electron 184.0000022 magnetization
augmentation part 6.0768632 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20470.88340920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.21212974
PAW double counting = 15008.76947398 -14863.96276878
entropy T*S EENTRO = 0.02446692
eigenvalues EBANDS = -2393.11589505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.16211793 eV
energy without entropy = -385.18658485 energy(sigma->0) = -385.17027357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1480723E+01 (-0.2055565E+00)
number of electron 184.0000022 magnetization
augmentation part 6.1685613 magnetization
Broyden mixing:
rms(total) = 0.42750E+00 rms(broyden)= 0.42744E+00
rms(prec ) = 0.44694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.2562 1.0685 1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20545.41722192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27386708
PAW double counting = 17272.42555633 -17127.83868173
entropy T*S EENTRO = 0.04437036
eigenvalues EBANDS = -2320.96316937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68139479 eV
energy without entropy = -383.72576515 energy(sigma->0) = -383.69618491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5396924E+00 (-0.6917595E-01)
number of electron 184.0000022 magnetization
augmentation part 6.1445656 magnetization
Broyden mixing:
rms(total) = 0.10498E+00 rms(broyden)= 0.10485E+00
rms(prec ) = 0.12495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
2.3235 1.0538 1.0538 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20627.19317776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32534558
PAW double counting = 18926.02754626 -18781.72943936
entropy T*S EENTRO = 0.02721722
eigenvalues EBANDS = -2242.39307879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14170238 eV
energy without entropy = -383.16891960 energy(sigma->0) = -383.15077479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7549926E-01 (-0.1181236E-01)
number of electron 184.0000022 magnetization
augmentation part 6.1319836 magnetization
Broyden mixing:
rms(total) = 0.98714E-01 rms(broyden)= 0.98635E-01
rms(prec ) = 0.11628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
2.2976 1.1612 0.9801 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20647.72198275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94213869
PAW double counting = 19040.19113961 -18895.87450012
entropy T*S EENTRO = 0.05393794
eigenvalues EBANDS = -2222.45082095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06620312 eV
energy without entropy = -383.12014106 energy(sigma->0) = -383.08418243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.7139801E-02 (-0.4250553E-01)
number of electron 184.0000022 magnetization
augmentation part 6.1292568 magnetization
Broyden mixing:
rms(total) = 0.11210E+00 rms(broyden)= 0.11182E+00
rms(prec ) = 0.12880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
2.2395 1.4558 1.0345 1.0345 0.6066 0.6066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20657.93193136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09828599
PAW double counting = 19030.76408890 -18886.40038772
entropy T*S EENTRO = 0.05210115
eigenvalues EBANDS = -2212.43510473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05906332 eV
energy without entropy = -383.11116447 energy(sigma->0) = -383.07643037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3047145E-01 (-0.1614761E-01)
number of electron 184.0000021 magnetization
augmentation part 6.1323152 magnetization
Broyden mixing:
rms(total) = 0.95382E-01 rms(broyden)= 0.95157E-01
rms(prec ) = 0.10842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
2.1179 1.8219 1.0847 1.0847 0.6574 0.4046 0.4046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20668.85535168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27641954
PAW double counting = 19021.83028768 -18877.42969168
entropy T*S EENTRO = 0.05050887
eigenvalues EBANDS = -2201.69464907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02859187 eV
energy without entropy = -383.07910074 energy(sigma->0) = -383.04542816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1554520E-01 (-0.2102323E-02)
number of electron 184.0000022 magnetization
augmentation part 6.1283035 magnetization
Broyden mixing:
rms(total) = 0.65976E-01 rms(broyden)= 0.65875E-01
rms(prec ) = 0.79653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
2.2574 2.2574 1.0996 1.0996 0.7727 0.6010 0.6010 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20676.95427984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41201624
PAW double counting = 19016.91536518 -18872.49090904
entropy T*S EENTRO = 0.05018637
eigenvalues EBANDS = -2193.73931004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01304667 eV
energy without entropy = -383.06323304 energy(sigma->0) = -383.02977546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1121934E-01 (-0.2153890E-02)
number of electron 184.0000022 magnetization
augmentation part 6.1287494 magnetization
Broyden mixing:
rms(total) = 0.39269E-01 rms(broyden)= 0.39104E-01
rms(prec ) = 0.49764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.5792 2.5792 1.1118 1.1118 0.9478 0.6128 0.6128 0.4561 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20690.95002835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63699640
PAW double counting = 19005.44361522 -18860.98710425
entropy T*S EENTRO = 0.05097957
eigenvalues EBANDS = -2179.99017038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00182733 eV
energy without entropy = -383.05280690 energy(sigma->0) = -383.01882052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3692428E-02 (-0.1382379E-02)
number of electron 184.0000022 magnetization
augmentation part 6.1240591 magnetization
Broyden mixing:
rms(total) = 0.27560E-01 rms(broyden)= 0.27465E-01
rms(prec ) = 0.35555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.7140 2.6867 1.1417 1.1417 0.9754 0.7556 0.6237 0.6237 0.4858 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20704.80078157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85371157
PAW double counting = 18996.66595027 -18852.18644025
entropy T*S EENTRO = 0.05098509
eigenvalues EBANDS = -2166.37544448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99813490 eV
energy without entropy = -383.04911999 energy(sigma->0) = -383.01512993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3666049E-02 (-0.8369064E-03)
number of electron 184.0000022 magnetization
augmentation part 6.1232670 magnetization
Broyden mixing:
rms(total) = 0.22105E-01 rms(broyden)= 0.22039E-01
rms(prec ) = 0.28667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1212
2.9917 2.5911 1.1564 1.1564 0.9537 0.5966 0.5966 0.8500 0.6221 0.5403
0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20712.65625112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94475351
PAW double counting = 18987.17178395 -18842.68363650
entropy T*S EENTRO = 0.04911724
eigenvalues EBANDS = -2158.62145249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00180095 eV
energy without entropy = -383.05091818 energy(sigma->0) = -383.01817336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6681493E-02 (-0.4740555E-03)
number of electron 184.0000022 magnetization
augmentation part 6.1235629 magnetization
Broyden mixing:
rms(total) = 0.16858E-01 rms(broyden)= 0.16789E-01
rms(prec ) = 0.22250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
3.8671 2.4852 1.8764 1.1399 1.1399 0.9353 0.7651 0.7651 0.5831 0.5831
0.4893 0.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20719.15888915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99803027
PAW double counting = 18970.90783262 -18826.41372282
entropy T*S EENTRO = 0.05082345
eigenvalues EBANDS = -2152.18644128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00848244 eV
energy without entropy = -383.05930589 energy(sigma->0) = -383.02542359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1211151E-01 (-0.4558350E-03)
number of electron 184.0000022 magnetization
augmentation part 6.1231235 magnetization
Broyden mixing:
rms(total) = 0.11964E-01 rms(broyden)= 0.11948E-01
rms(prec ) = 0.14539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
4.3860 2.4680 2.2440 1.1727 1.0738 1.0738 0.5838 0.5838 0.7639 0.7639
0.7191 0.5133 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20730.58825467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08698820
PAW double counting = 18952.45437119 -18807.95396040
entropy T*S EENTRO = 0.04993835
eigenvalues EBANDS = -2140.86356110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02059395 eV
energy without entropy = -383.07053230 energy(sigma->0) = -383.03724007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8014090E-02 (-0.2406753E-03)
number of electron 184.0000022 magnetization
augmentation part 6.1233134 magnetization
Broyden mixing:
rms(total) = 0.74673E-02 rms(broyden)= 0.74333E-02
rms(prec ) = 0.90848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
4.8567 2.3514 2.3514 1.2205 1.2205 1.1673 0.8907 0.8907 0.5817 0.5817
0.6982 0.6982 0.5044 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20734.58372539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10254659
PAW double counting = 18949.64605508 -18805.14523496
entropy T*S EENTRO = 0.04949065
eigenvalues EBANDS = -2136.89162448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02860804 eV
energy without entropy = -383.07809869 energy(sigma->0) = -383.04510492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7168097E-02 (-0.5865692E-04)
number of electron 184.0000022 magnetization
augmentation part 6.1228311 magnetization
Broyden mixing:
rms(total) = 0.44797E-02 rms(broyden)= 0.44652E-02
rms(prec ) = 0.56663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
5.8158 2.7502 2.4440 1.3177 1.3177 1.3020 0.9744 0.9744 0.5810 0.5810
0.7165 0.7165 0.7380 0.5061 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20736.71195765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10524528
PAW double counting = 18955.03224961 -18810.53060971
entropy T*S EENTRO = 0.04985904
eigenvalues EBANDS = -2134.77444718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03577614 eV
energy without entropy = -383.08563518 energy(sigma->0) = -383.05239582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6656351E-02 (-0.3576028E-04)
number of electron 184.0000022 magnetization
augmentation part 6.1226741 magnetization
Broyden mixing:
rms(total) = 0.35252E-02 rms(broyden)= 0.35201E-02
rms(prec ) = 0.43075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
6.5829 2.9075 2.4208 1.4865 1.2714 1.2714 1.0633 1.0633 0.5810 0.5810
0.8890 0.7972 0.7309 0.7309 0.5059 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20738.71409001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10276677
PAW double counting = 18958.16259679 -18813.66063790
entropy T*S EENTRO = 0.04998402
eigenvalues EBANDS = -2132.77693664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04243249 eV
energy without entropy = -383.09241651 energy(sigma->0) = -383.05909383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3881661E-02 (-0.2235819E-04)
number of electron 184.0000022 magnetization
augmentation part 6.1226795 magnetization
Broyden mixing:
rms(total) = 0.22244E-02 rms(broyden)= 0.22112E-02
rms(prec ) = 0.28007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
7.0421 3.5226 2.3789 1.7813 1.7813 0.5806 0.5806 1.0166 1.0166 1.0354
1.0354 0.7475 0.7475 0.9431 0.8028 0.5062 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20739.44368922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09864151
PAW double counting = 18959.57015153 -18815.06748040
entropy T*S EENTRO = 0.04967028
eigenvalues EBANDS = -2132.04749231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04631415 eV
energy without entropy = -383.09598442 energy(sigma->0) = -383.06287091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.4160738E-02 (-0.2584536E-04)
number of electron 184.0000022 magnetization
augmentation part 6.1226433 magnetization
Broyden mixing:
rms(total) = 0.15470E-02 rms(broyden)= 0.15460E-02
rms(prec ) = 0.18274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
7.3844 3.5924 2.2849 2.2849 1.3932 1.3932 1.0013 1.0013 1.0654 1.0654
0.5807 0.5807 0.7452 0.7452 0.7789 0.7789 0.5063 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20739.83656030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09095443
PAW double counting = 18963.42955181 -18818.92706090
entropy T*S EENTRO = 0.04972422
eigenvalues EBANDS = -2131.65096861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05047489 eV
energy without entropy = -383.10019910 energy(sigma->0) = -383.06704963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9725431E-03 (-0.3433265E-05)
number of electron 184.0000022 magnetization
augmentation part 6.1226082 magnetization
Broyden mixing:
rms(total) = 0.75930E-03 rms(broyden)= 0.75796E-03
rms(prec ) = 0.99950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
7.9684 4.4182 2.5481 2.5481 1.5006 1.5006 1.0743 1.0743 0.5807 0.5807
1.0441 1.0441 0.9334 0.9334 0.7537 0.7537 0.7505 0.5063 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20739.93894018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08931851
PAW double counting = 18962.89935216 -18818.39654563
entropy T*S EENTRO = 0.04976445
eigenvalues EBANDS = -2131.54828120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05144743 eV
energy without entropy = -383.10121188 energy(sigma->0) = -383.06803558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1288095E-02 (-0.8401096E-05)
number of electron 184.0000022 magnetization
augmentation part 6.1225367 magnetization
Broyden mixing:
rms(total) = 0.10816E-02 rms(broyden)= 0.10780E-02
rms(prec ) = 0.12334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
7.9973 4.8300 2.5357 2.5357 1.5805 1.5805 1.0348 1.0348 1.1340 1.1340
1.0895 0.5807 0.5807 0.7454 0.7454 0.8378 0.7932 0.7932 0.5063 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20740.01182824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08661813
PAW double counting = 18963.12004701 -18818.61738344
entropy T*S EENTRO = 0.04984738
eigenvalues EBANDS = -2131.47392084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05273553 eV
energy without entropy = -383.10258291 energy(sigma->0) = -383.06935132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2436532E-03 (-0.5820410E-06)
number of electron 184.0000022 magnetization
augmentation part 6.1225054 magnetization
Broyden mixing:
rms(total) = 0.58563E-03 rms(broyden)= 0.58471E-03
rms(prec ) = 0.66668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
8.2614 5.0244 2.6847 2.6847 1.7360 1.7360 1.1981 1.1981 1.1031 1.1031
1.0880 0.9403 0.9403 0.5807 0.5807 0.7471 0.7471 0.8019 0.7580 0.5063
0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20740.04304850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08683619
PAW double counting = 18962.92416397 -18818.42169490
entropy T*S EENTRO = 0.04979075
eigenvalues EBANDS = -2131.44291114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05297918 eV
energy without entropy = -383.10276992 energy(sigma->0) = -383.06957609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2701160E-03 (-0.1450490E-05)
number of electron 184.0000022 magnetization
augmentation part 6.1225894 magnetization
Broyden mixing:
rms(total) = 0.34990E-03 rms(broyden)= 0.34771E-03
rms(prec ) = 0.40321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
8.4172 5.3754 2.9645 2.5190 1.9957 1.6809 1.1646 1.1646 1.0583 1.0583
1.1726 0.5807 0.5807 1.0242 1.0242 0.7510 0.7510 0.8132 0.8132 0.7425
0.5063 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20740.07553865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08656988
PAW double counting = 18961.88866430 -18817.38608939
entropy T*S EENTRO = 0.04975600
eigenvalues EBANDS = -2131.41049590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05324929 eV
energy without entropy = -383.10300530 energy(sigma->0) = -383.06983463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6916782E-04 (-0.1993786E-06)
number of electron 184.0000022 magnetization
augmentation part 6.1225813 magnetization
Broyden mixing:
rms(total) = 0.28615E-03 rms(broyden)= 0.28598E-03
rms(prec ) = 0.32833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
8.4810 5.5591 3.1383 2.5307 2.1013 1.5680 1.1337 1.1337 1.2394 1.0794
1.0794 1.1039 1.1039 0.5807 0.5807 0.9083 0.9083 0.7478 0.7478 0.7817
0.7817 0.5063 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20740.09175998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08682163
PAW double counting = 18961.97178820 -18817.46927329
entropy T*S EENTRO = 0.04976437
eigenvalues EBANDS = -2131.39454387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05331846 eV
energy without entropy = -383.10308283 energy(sigma->0) = -383.06990659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5494759E-04 (-0.1462375E-06)
number of electron 184.0000022 magnetization
augmentation part 6.1225649 magnetization
Broyden mixing:
rms(total) = 0.17344E-03 rms(broyden)= 0.17336E-03
rms(prec ) = 0.20655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
8.5932 6.0432 3.5795 2.4398 2.4398 1.7359 1.7359 1.2039 1.2039 0.2784
0.5807 0.5807 1.0437 1.0437 0.5063 1.0650 1.0650 0.7492 0.7492 1.0150
0.8880 0.8880 0.9000 0.7529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20740.09936003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08683029
PAW double counting = 18961.95712775 -18817.45462061
entropy T*S EENTRO = 0.04976948
eigenvalues EBANDS = -2131.38700475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05337341 eV
energy without entropy = -383.10314289 energy(sigma->0) = -383.06996324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5902899E-04 (-0.1878855E-06)
number of electron 184.0000022 magnetization
augmentation part 6.1225564 magnetization
Broyden mixing:
rms(total) = 0.12320E-03 rms(broyden)= 0.12229E-03
rms(prec ) = 0.14191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
8.6672 6.3094 3.9082 2.5430 2.5430 1.7575 1.7575 1.1810 1.1810 0.2784
0.5807 0.5807 1.1493 1.0233 1.0233 1.0588 1.0588 0.5063 0.7482 0.7482
0.9296 0.9296 0.8796 0.8796 0.7544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20740.11414490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08689454
PAW double counting = 18962.04101646 -18817.53850227
entropy T*S EENTRO = 0.04978585
eigenvalues EBANDS = -2131.37236659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05343244 eV
energy without entropy = -383.10321829 energy(sigma->0) = -383.07002772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1556942E-04 (-0.6029451E-07)
number of electron 184.0000022 magnetization
augmentation part 6.1225491 magnetization
Broyden mixing:
rms(total) = 0.71451E-04 rms(broyden)= 0.71394E-04
rms(prec ) = 0.81984E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
8.7702 6.5184 4.2451 2.6620 2.6620 2.1707 1.5262 1.5262 1.2394 1.2394
0.2784 0.5807 0.5807 1.0362 1.0362 1.1529 1.1529 0.5063 0.7488 0.7488
0.8859 0.8859 0.9033 0.9033 0.8603 0.7567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20740.11982713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08691273
PAW double counting = 18962.06477159 -18817.56226317
entropy T*S EENTRO = 0.04978103
eigenvalues EBANDS = -2131.36670753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05344801 eV
energy without entropy = -383.10322904 energy(sigma->0) = -383.07004168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1294284E-04 (-0.4588837E-07)
number of electron 184.0000022 magnetization
augmentation part 6.1225485 magnetization
Broyden mixing:
rms(total) = 0.51597E-04 rms(broyden)= 0.51425E-04
rms(prec ) = 0.59208E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7671
8.8293 6.8992 4.5347 2.8612 2.4861 1.9092 1.9092 1.6387 1.2307 1.2307
0.2784 0.5807 0.5807 1.1674 1.1674 0.9872 0.9872 0.5063 1.0190 1.0190
0.9517 0.9517 0.7487 0.7487 0.8670 0.8670 0.7557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20740.12421286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08690733
PAW double counting = 18962.13440722 -18817.63187882
entropy T*S EENTRO = 0.04977787
eigenvalues EBANDS = -2131.36234616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05346095 eV
energy without entropy = -383.10323882 energy(sigma->0) = -383.07005357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5629081E-05 (-0.2422006E-07)
number of electron 184.0000022 magnetization
augmentation part 6.1225485 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.55217887
-Hartree energ DENC = -20740.12528567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08685650
PAW double counting = 18962.08951110 -18817.58697809
entropy T*S EENTRO = 0.04977715
eigenvalues EBANDS = -2131.36123203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05346658 eV
energy without entropy = -383.10324373 energy(sigma->0) = -383.07005896
--------------------------------------------------------------------------------------------------------
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 -57.5145 2 -57.3435 3 -57.9319 4 -57.6365 5 -57.5541
6 -58.0579 7 -92.9795 8 -93.4442 9 -92.9503 10 -92.7393
11 -92.8036 12 -93.1623 13 -93.6032 14 -93.2078 15 -92.9017
16 -92.8684 17 -79.2877 18 -79.6206 19 -80.4273 20 -80.1985
21 -79.5832 22 -79.8566 23 -80.4980 24 -80.2515 25 -71.9749
26 -72.3066 27 -72.0899 28 -72.0302 29 -72.2569 30 -72.4041
31 -41.6799 32 -41.5757 33 -43.2894 34 -41.1656 35 -41.1229
36 -41.2249 37 -41.7346 38 -41.7601 39 -41.6898 40 -44.6791
41 -44.5902 42 -39.6621 43 -39.8084 44 -39.6500 45 -39.8799
46 -39.6797 47 -39.8586 48 -43.0256 49 -42.9655 50 -42.1660
51 -42.7890 52 -41.8465 53 -41.7646 54 -43.5723 55 -41.4239
56 -41.3125 57 -41.3401 58 -41.8077 59 -41.8391 60 -41.7734
61 -44.8232 62 -44.8339 63 -39.9557 64 -39.8731 65 -39.9228
66 -39.8672 67 -39.7993 68 -39.8340 69 -42.8884 70 -42.9531
71 -43.1688 72 -43.0817
E-fermi : -5.2734 XC(G=0): -1.0325 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0644 2.00000
2 -24.9715 2.00000
3 -24.5195 2.00000
4 -24.4030 2.00000
5 -24.1687 2.00000
6 -23.9557 2.00000
7 -23.6755 2.00000
8 -23.4356 2.00000
9 -20.5767 2.00000
10 -20.5450 2.00000
11 -20.3794 2.00000
12 -20.2712 2.00000
13 -19.5987 2.00000
14 -19.4821 2.00000
15 -17.3584 2.00000
16 -17.1942 2.00000
17 -16.8663 2.00000
18 -16.6646 2.00000
19 -16.4139 2.00000
20 -16.2419 2.00000
21 -13.7420 2.00000
22 -13.5598 2.00000
23 -13.4107 2.00000
24 -13.1949 2.00000
25 -12.8147 2.00000
26 -12.8012 2.00000
27 -12.5519 2.00000
28 -12.4872 2.00000
29 -12.2939 2.00000
30 -12.0618 2.00000
31 -11.7413 2.00000
32 -11.5465 2.00000
33 -11.5415 2.00000
34 -11.3589 2.00000
35 -11.3164 2.00000
36 -10.7206 2.00000
37 -10.5913 2.00000
38 -10.5234 2.00000
39 -10.3130 2.00000
40 -10.1607 2.00000
41 -10.0181 2.00000
42 -9.9046 2.00000
43 -9.8593 2.00000
44 -9.7588 2.00000
45 -9.7351 2.00000
46 -9.6222 2.00000
47 -9.5432 2.00000
48 -9.5256 2.00000
49 -9.4802 2.00000
50 -9.3599 2.00000
51 -9.2350 2.00000
52 -9.2209 2.00000
53 -9.0693 2.00000
54 -9.0489 2.00000
55 -9.0124 2.00000
56 -8.8844 2.00000
57 -8.8316 2.00000
58 -8.6742 2.00000
59 -8.6383 2.00000
60 -8.6167 2.00000
61 -8.5185 2.00000
62 -8.4303 2.00000
63 -8.2038 2.00000
64 -8.1645 2.00000
65 -8.1267 2.00000
66 -8.0430 2.00000
67 -7.8739 2.00000
68 -7.8592 2.00000
69 -7.8137 2.00000
70 -7.7639 2.00000
71 -7.5398 2.00000
72 -7.5110 2.00000
73 -7.4689 2.00000
74 -7.3243 2.00000
75 -7.2442 2.00000
76 -7.1490 2.00000
77 -7.1244 2.00000
78 -6.9320 2.00000
79 -6.9018 2.00000
80 -6.8248 2.00000
81 -6.7930 2.00000
82 -6.6810 2.00000
83 -6.6458 2.00000
84 -6.4876 2.00000
85 -6.1456 2.00000
86 -6.0556 2.00000
87 -5.8845 2.00014
88 -5.8129 2.00092
89 -5.4855 2.06063
90 -5.4635 2.03836
91 -5.4366 1.98797
92 -5.4112 1.91199
93 -0.8258 -0.00000
94 -0.7539 -0.00000
95 -0.4126 -0.00000
96 -0.3458 -0.00000
97 -0.2253 -0.00000
98 -0.1056 -0.00000
99 -0.0558 -0.00000
100 -0.0337 -0.00000
101 0.1573 0.00000
102 0.2213 0.00000
103 0.2409 0.00000
104 0.3278 0.00000
105 0.3824 0.00000
106 0.3881 0.00000
107 0.4937 0.00000
108 0.5040 0.00000
109 0.5275 0.00000
110 0.6046 0.00000
111 0.6108 0.00000
112 0.6615 0.00000
113 0.6856 0.00000
114 0.7021 0.00000
115 0.7577 0.00000
116 0.7818 0.00000
117 0.7932 0.00000
118 0.8172 0.00000
119 0.8414 0.00000
120 0.8652 0.00000
121 0.8962 0.00000
122 0.9176 0.00000
123 0.9521 0.00000
124 1.0267 0.00000
125 1.0658 0.00000
126 1.0738 0.00000
127 1.1052 0.00000
128 1.1074 0.00000
129 1.1467 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.993 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.312 0.002 -0.003 8.438 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.433 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.426
-0.004 -0.005 8.438 -0.003 0.005 -18.646 0.005 -0.010
-0.010 -0.013 -0.003 8.433 -0.002 0.005 -18.637 0.003
0.003 0.004 0.005 -0.002 8.426 -0.010 0.003 -18.623
total augmentation occupancy for first ion, spin component: 1
7.319 -3.112 0.091 0.191 -0.033 0.013 0.030 -0.005
-3.112 1.350 -0.069 -0.154 0.030 -0.007 -0.017 0.003
0.091 -0.069 1.594 -0.001 -0.007 0.138 -0.003 0.006
0.191 -0.154 -0.001 1.592 0.005 -0.003 0.132 -0.001
-0.033 0.030 -0.007 0.005 1.614 0.006 -0.001 0.126
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4882.44667 4014.06036 5485.03260 610.31637 -461.07055 1266.99818
Hartree 6874.66649 6133.80918 7731.65045 538.46894 -396.34934 1244.97344
E(xc) -723.65566 -723.96497 -723.89657 0.17506 -0.32128 -0.13334
Local -13745.75023-12137.50040-15188.94560 -1146.53575 837.91859 -2516.24376
n-local -64.30046 -61.01955 -61.92487 -1.06074 0.63137 -2.71773
augment 10.77732 10.08870 9.89927 -0.21151 1.35188 0.04210
Kinetic 2744.83852 2740.23034 2723.10773 0.16009 18.46382 7.46911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2146055 -11.5335923 -12.3142412 1.3124379 0.6244750 0.3880118
in kB -1.4623616 -2.0532067 -2.1921776 0.2336398 0.1111688 0.0690737
external PRESSURE = -1.9025820 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
-----------------------------------------------------------------------------------------------
0.973E+02 -.335E+02 -.107E+03 -.963E+02 0.323E+02 0.104E+03 -.935E+00 0.122E+01 0.330E+01 -.516E-04 -.257E-05 0.113E-05
0.570E+02 0.184E+03 0.241E+02 -.566E+02 -.181E+03 -.237E+02 -.404E+00 -.324E+01 -.325E+00 -.191E-04 -.432E-04 -.333E-04
0.155E+03 0.113E+03 0.251E+02 -.153E+03 -.110E+03 -.248E+02 -.177E+01 -.253E+01 -.309E+00 -.692E-05 0.288E-04 0.780E-05
-.139E+03 -.317E+02 -.998E+02 0.137E+03 0.322E+02 0.973E+02 0.246E+01 -.303E+00 0.257E+01 0.185E-05 -.435E-04 -.215E-04
0.794E+02 -.629E+02 -.113E+03 -.764E+02 0.637E+02 0.113E+03 -.383E+01 -.111E+01 -.340E+00 0.761E-04 -.628E-04 -.120E-04
0.542E+02 -.148E+03 -.598E+02 -.520E+02 0.147E+03 0.585E+02 -.218E+01 0.167E+01 0.125E+01 0.377E-04 -.105E-03 0.343E-04
0.820E+02 0.533E+02 -.421E+01 -.844E+02 -.552E+02 0.266E+01 0.254E+01 0.188E+01 0.146E+01 -.858E-04 -.292E-04 -.102E-03
0.116E+03 0.233E+02 -.168E+02 -.116E+03 -.261E+02 0.190E+02 0.100E+00 0.262E+01 -.202E+01 -.647E-04 0.180E-04 0.638E-04
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-.631E+02 0.105E+03 0.774E+02 0.646E+02 -.105E+03 -.777E+02 -.103E+01 -.676E-01 0.776E+00 0.288E-03 0.730E-06 -.671E-04
0.131E+02 0.162E+03 -.812E+02 -.135E+02 -.165E+03 0.818E+02 0.287E+00 0.209E+01 -.758E+00 0.857E-04 -.219E-03 -.398E-04
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-.351E+02 -.907E+02 -.523E+02 0.338E+02 0.902E+02 0.549E+02 0.141E+01 0.649E+00 -.266E+01 0.477E-04 -.824E-04 0.203E-05
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0.503E+02 0.970E+02 0.859E+02 -.526E+02 -.977E+02 -.879E+02 0.230E+01 0.887E+00 0.210E+01 0.684E-04 0.130E-03 0.170E-03
0.758E+02 0.112E+03 -.996E+02 -.770E+02 -.112E+03 0.101E+03 0.125E+01 0.139E+00 -.169E+01 0.284E-03 0.321E-04 0.332E-04
-.818E+02 -.459E+02 0.268E+03 0.115E+03 0.380E+02 -.281E+03 -.338E+02 0.809E+01 0.123E+02 0.109E-04 -.296E-04 -.406E-04
0.772E+02 -.619E+02 -.101E+03 -.839E+02 0.595E+02 0.118E+03 0.663E+01 0.243E+01 -.167E+02 -.152E-03 0.373E-04 -.159E-03
0.661E+02 -.117E+03 0.244E+03 -.322E+02 0.108E+03 -.244E+03 -.341E+02 0.848E+01 -.987E+00 -.238E-04 -.821E-04 0.341E-04
0.236E+03 -.228E+03 -.585E+02 -.220E+03 0.261E+03 0.522E+02 -.160E+02 -.331E+02 0.639E+01 0.438E-04 -.429E-04 0.611E-04
0.616E+00 0.139E+02 0.280E+03 -.226E+02 -.400E+02 -.295E+03 0.222E+02 0.262E+02 0.154E+02 0.894E-04 -.916E-04 -.272E-05
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-.305E+03 -.179E+03 -.251E+02 0.330E+03 0.166E+03 0.232E+00 -.257E+02 0.128E+02 0.245E+02 -.682E-04 -.210E-03 -.263E-04
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-.754E+01 -.139E+03 0.970E+02 -.940E+01 0.144E+03 -.111E+03 0.193E+02 -.466E+01 0.136E+02 0.119E-03 0.149E-03 -.884E-04
-.371E+02 0.125E+03 0.324E+01 0.358E+02 -.126E+03 -.326E+01 0.134E+01 0.384E+00 -.257E+00 0.106E-03 0.364E-05 0.208E-03
-.668E+02 0.805E+02 -.210E+03 0.536E+02 -.858E+02 0.217E+03 0.134E+02 0.562E+01 -.611E+01 -.516E-04 -.621E-04 -.111E-03
-.726E+02 0.181E+03 0.994E+02 0.588E+02 -.182E+03 -.105E+03 0.136E+02 0.728E+00 0.575E+01 0.408E-04 0.194E-03 0.170E-03
0.439E+02 0.277E+02 -.722E+02 -.456E+02 -.304E+02 0.765E+02 0.163E+01 0.272E+01 -.421E+01 -.132E-04 0.966E-05 -.489E-05
0.817E+01 -.744E+02 -.420E+02 -.699E+01 0.792E+02 0.438E+02 -.122E+01 -.484E+01 -.174E+01 -.169E-04 -.103E-04 0.613E-06
0.417E+02 -.534E+02 0.755E+02 -.472E+02 0.572E+02 -.790E+02 0.569E+01 -.397E+01 0.369E+01 0.296E-04 -.236E-04 0.116E-04
0.268E+02 0.640E+02 -.495E+02 -.276E+02 -.664E+02 0.544E+02 0.760E+00 0.242E+01 -.479E+01 -.923E-06 -.523E-05 -.263E-04
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0.498E+02 0.583E+02 0.412E+02 -.537E+02 -.600E+02 -.446E+02 0.388E+01 0.165E+01 0.331E+01 0.143E-04 -.268E-05 0.655E-05
0.719E+02 0.136E+02 0.471E+02 -.757E+02 -.130E+02 -.508E+02 0.385E+01 -.635E+00 0.367E+01 0.632E-06 0.374E-05 0.191E-05
0.571E+02 0.400E+02 -.476E+02 -.593E+02 -.417E+02 0.520E+02 0.229E+01 0.171E+01 -.449E+01 -.208E-05 0.912E-05 0.466E-05
0.372E+01 0.682E+02 0.275E+02 -.543E+00 -.722E+02 -.292E+02 -.320E+01 0.399E+01 0.174E+01 -.343E-05 0.971E-05 0.146E-05
0.653E+02 -.605E+02 0.916E+02 -.697E+02 0.643E+02 -.969E+02 0.458E+01 -.393E+01 0.544E+01 -.187E-04 0.188E-05 -.170E-04
0.113E+03 0.883E+00 -.433E+02 -.120E+03 -.271E+01 0.463E+02 0.727E+01 0.188E+01 -.313E+01 0.480E-04 0.808E-05 -.519E-05
-.957E+01 -.353E+02 0.496E+02 0.107E+02 0.363E+02 -.527E+02 -.114E+01 -.906E+00 0.293E+01 0.157E-04 0.222E-04 -.188E-04
0.878E+01 -.630E+02 -.286E+02 -.885E+01 0.656E+02 0.307E+02 0.378E-01 -.249E+01 -.194E+01 0.761E-05 0.390E-04 -.570E-05
-.150E+02 0.368E+02 -.962E+01 0.166E+02 -.385E+02 0.112E+02 -.163E+01 0.180E+01 -.168E+01 0.522E-04 -.152E-04 -.132E-05
-.809E+01 0.263E+02 0.554E+02 0.821E+01 -.275E+02 -.588E+02 -.320E+00 0.884E+00 0.305E+01 0.343E-04 -.392E-05 -.102E-04
0.260E+02 0.601E+02 -.173E+01 -.279E+02 -.622E+02 0.504E+00 0.192E+01 0.203E+01 0.129E+01 -.481E-05 -.529E-04 -.321E-04
-.172E+02 0.434E+02 -.314E+02 0.197E+02 -.448E+02 0.326E+02 -.250E+01 0.145E+01 -.117E+01 0.551E-04 -.388E-04 -.504E-05
0.862E+02 -.195E+02 -.254E+02 -.931E+02 0.219E+02 0.241E+02 0.680E+01 -.233E+01 0.124E+01 -.995E-04 0.412E-04 -.320E-05
-.181E+02 -.445E+02 -.778E+02 0.213E+02 0.488E+02 0.824E+02 -.328E+01 -.432E+01 -.460E+01 0.461E-04 0.729E-04 0.752E-04
-.527E+02 -.274E+02 0.493E+02 0.562E+02 0.281E+02 -.512E+02 -.526E+01 -.942E+00 0.242E+01 0.152E-04 0.583E-05 -.214E-05
-.155E+01 -.577E+02 -.601E+02 0.197E+01 0.611E+02 0.670E+02 -.527E+00 -.318E+01 -.644E+01 0.301E-04 0.121E-04 -.128E-04
-.204E+02 -.106E+02 -.858E+02 0.198E+02 0.107E+02 0.910E+02 0.817E+00 0.265E-01 -.521E+01 0.838E-06 -.736E-05 -.144E-04
-.953E+02 0.152E+02 -.694E+01 0.101E+03 -.168E+02 0.612E+01 -.503E+01 0.172E+01 0.855E+00 -.232E-04 -.642E-05 -.477E-05
-.407E+02 -.577E+02 0.790E+02 0.441E+02 0.638E+02 -.822E+02 -.354E+01 -.626E+01 0.335E+01 0.207E-05 -.272E-04 0.491E-05
0.156E+02 -.771E+01 -.825E+02 -.157E+02 0.711E+01 0.876E+02 0.424E+00 0.661E+00 -.531E+01 0.153E-04 -.137E-04 0.491E-05
0.393E+02 0.311E+02 0.269E+01 -.419E+02 -.350E+02 -.451E+01 0.207E+01 0.421E+01 0.214E+01 0.259E-04 -.198E-04 -.133E-06
0.460E+02 -.598E+02 -.567E+01 -.486E+02 0.636E+02 0.438E+01 0.262E+01 -.421E+01 0.145E+01 0.149E-04 -.833E-05 0.155E-05
0.114E+02 -.816E+02 0.143E+02 -.115E+02 0.864E+02 -.164E+02 0.188E+00 -.490E+01 0.212E+01 0.528E-05 -.244E-04 0.881E-05
0.431E+01 -.357E+02 -.730E+02 -.404E+01 0.362E+02 0.782E+02 -.217E+00 -.562E+00 -.528E+01 0.552E-05 -.188E-04 0.229E-04
0.623E+02 -.150E+02 -.187E+00 -.671E+02 0.127E+02 -.874E+00 0.478E+01 0.226E+01 0.103E+01 0.819E-05 -.228E-04 0.697E-05
-.306E+02 -.895E+02 0.874E+02 0.322E+02 0.959E+02 -.925E+02 -.157E+01 -.639E+01 0.509E+01 0.397E-05 -.312E-04 -.614E-05
-.379E+02 -.896E+02 -.739E+02 0.383E+02 0.961E+02 0.804E+02 -.417E+00 -.609E+01 -.610E+01 -.102E-04 -.545E-04 -.164E-04
-.462E+02 0.148E+02 0.516E+02 0.469E+02 -.150E+02 -.546E+02 -.691E+00 0.119E+00 0.298E+01 -.391E-05 -.946E-05 0.251E-04
-.712E+02 0.262E+02 -.191E+02 0.736E+02 -.271E+02 0.208E+02 -.242E+01 0.809E+00 -.170E+01 -.340E-04 -.165E-04 0.417E-05
0.369E+02 0.438E+02 0.127E+00 -.396E+02 -.452E+02 0.908E+00 0.267E+01 0.134E+01 -.973E+00 0.251E-04 0.203E-04 0.183E-04
0.643E+01 0.109E+01 0.522E+02 -.696E+01 0.693E+00 -.546E+02 0.564E+00 -.176E+01 0.249E+01 0.193E-04 0.520E-05 0.330E-04
0.367E+02 -.232E+01 -.281E+02 -.390E+02 0.426E+01 0.283E+02 0.234E+01 -.197E+01 -.269E+00 0.758E-04 -.251E-04 -.177E-05
0.172E+02 0.576E+02 -.247E+02 -.182E+02 -.604E+02 0.250E+02 0.103E+01 0.285E+01 -.374E+00 0.533E-04 0.473E-04 -.151E-04
-.281E+02 -.570E+02 -.541E+02 0.292E+02 0.633E+02 0.555E+02 -.126E+01 -.669E+01 -.149E+01 -.217E-04 -.130E-03 -.509E-04
-.762E+02 0.562E+02 -.453E+02 0.817E+02 -.601E+02 0.468E+02 -.567E+01 0.398E+01 -.153E+01 -.102E-03 0.697E-04 -.602E-04
-.703E+02 0.118E+02 0.656E+02 0.757E+02 -.102E+02 -.707E+02 -.522E+01 -.152E+01 0.493E+01 0.190E-04 0.379E-04 0.159E-04
-.335E+02 0.840E+02 -.317E+02 0.353E+02 -.893E+02 0.357E+02 -.178E+01 0.546E+01 -.417E+01 0.618E-05 0.282E-04 0.355E-04
-----------------------------------------------------------------------------------------------
0.303E+02 -.538E+02 -.343E+02 -.355E-13 0.341E-12 -.853E-13 -.303E+02 0.538E+02 0.343E+02 0.115E-02 -.942E-03 -.197E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.34158 10.55774 4.78171 0.097200 -0.053391 0.031592
7.89054 7.93686 4.07730 -0.012612 -0.098463 0.041387
3.98973 9.12821 3.31981 -0.001715 -0.018037 -0.026947
19.55689 12.79894 7.38810 0.267766 0.132835 0.053820
16.79470 11.64755 7.64918 -0.813134 -0.285083 -0.536123
17.97268 15.51920 7.37881 -0.038078 -0.034385 -0.027347
7.94374 9.79742 4.16472 0.128233 -0.021612 -0.092743
4.94662 10.71680 3.57403 -0.071372 -0.128928 0.118145
10.68375 10.81511 5.31972 -0.216413 -0.182212 -0.159118
13.25598 9.45513 5.19962 0.471649 0.481208 0.495680
11.12304 8.44684 7.18787 -0.135280 -0.084346 -0.125986
18.39252 11.52370 6.74500 -0.104997 -0.059249 -0.294546
19.41382 14.51480 6.70428 0.101815 0.191352 0.015299
19.21230 8.43650 6.64062 0.081145 0.072031 0.003102
17.24960 6.41811 5.56049 0.016925 0.202760 0.032767
17.08961 7.31722 8.49264 0.012998 -0.113386 0.177663
8.29557 10.37845 2.65798 -0.138485 0.260300 -0.162759
9.14178 10.23881 5.21441 -0.134332 0.039909 0.050121
5.66736 11.24836 2.16266 -0.196301 0.197860 -0.269670
3.88774 11.91299 4.02524 -0.421798 0.144719 0.114907
18.10029 11.68992 5.10226 0.232152 0.042813 0.472345
18.96243 10.01002 7.05481 0.063185 -0.044870 -0.055083
19.33620 14.26965 5.04741 -0.085159 -0.004753 0.086023
20.81972 15.37479 6.94393 0.042604 -0.296826 -0.387754
11.69365 9.53459 5.93808 -0.103169 -0.204650 -0.034214
10.23413 9.19448 8.46570 0.288177 0.062460 0.118158
13.68864 11.15199 5.11241 2.365718 -0.064643 -0.755371
17.83113 7.41138 6.90355 0.065002 -0.042188 -0.282928
18.14979 7.69665 9.79872 0.178399 0.330972 0.097441
18.28377 5.16140 4.98436 -0.148643 -0.158637 0.328798
5.99314 9.98511 5.65681 -0.021075 0.033298 0.063783
6.59504 11.57301 5.13572 -0.046682 -0.017014 0.014858
7.56615 10.87549 2.21762 0.206754 -0.217053 0.186204
7.72787 7.45786 5.05092 -0.036789 0.011804 0.122707
8.83699 7.54206 3.68073 0.038748 0.039871 -0.055572
7.08787 7.60960 3.40130 -0.031829 -0.033093 -0.052434
3.19779 9.26927 2.56701 0.001399 -0.041703 0.015341
3.51545 8.78790 4.25628 0.030834 0.023472 -0.061320
4.64850 8.31994 2.96815 -0.020713 -0.009420 -0.003082
5.09669 11.71447 1.52216 0.174502 -0.132976 0.173547
3.02333 11.65780 4.39675 0.282161 0.054573 -0.133375
11.18495 11.20887 3.98996 -0.041616 0.054613 -0.208989
10.66139 11.97650 6.23820 -0.024058 0.131266 0.147090
14.08849 8.52863 6.05620 -0.066820 0.113647 -0.144033
13.38362 9.02607 3.79577 -0.200278 -0.287485 -0.325624
10.18811 7.46241 6.57053 -0.013222 -0.049542 0.067981
12.32332 7.76268 7.75078 -0.046620 0.052108 0.033580
9.29456 9.52973 8.28647 -0.201115 0.014078 -0.065615
10.70640 9.82523 9.11410 -0.013686 -0.081584 -0.041897
14.66505 11.30924 4.67673 -1.756228 -0.203127 0.472396
13.77156 11.58328 6.02775 -0.107933 0.201501 0.432751
19.38253 12.80110 8.47733 0.159533 0.084720 0.015333
20.58367 12.45591 7.20736 0.244151 0.059615 0.039606
18.55083 12.47238 4.71024 -0.145359 -0.113130 0.116081
16.72686 11.51617 8.74164 0.286865 0.059925 -0.204640
16.34157 10.74433 7.17654 -0.578263 0.369650 0.320679
16.23134 12.55600 7.33631 0.078803 -0.448175 0.161602
17.94678 16.53044 6.93740 0.036280 -0.074633 0.029605
18.03505 15.63193 8.47612 0.052438 -0.011984 -0.105403
17.00116 15.04724 7.16402 0.041874 -0.028235 -0.027308
19.51906 15.03027 4.47429 0.012407 0.025498 -0.017494
20.83814 16.04543 7.62843 -0.004849 0.381238 0.383018
19.54395 8.34787 5.18377 0.010564 -0.054787 0.028825
20.39024 8.02924 7.46635 -0.068714 -0.077787 -0.056831
15.99593 5.78666 6.04722 -0.055002 -0.038142 0.062059
16.99541 7.27252 4.36448 0.035852 0.023681 0.050754
15.96001 8.28793 8.61723 0.023480 -0.028650 -0.037496
16.60076 5.91145 8.66253 0.021059 0.099601 -0.010895
18.34440 8.68309 10.00663 -0.083824 -0.369350 -0.056526
18.97273 7.12869 10.00594 -0.146771 0.062423 -0.072405
19.01330 5.37465 4.31761 0.202027 0.038590 -0.164204
18.55108 4.38398 5.59030 -0.019767 0.119134 -0.119314
-----------------------------------------------------------------------------------
total drift: -0.003746 -0.004699 0.014174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0534665799 eV
energy without entropy= -383.1032437273 energy(sigma->0) = -383.07005896
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.498 0.013 2.183
2 0.673 1.508 0.017 2.198
3 0.671 1.503 0.017 2.192
4 0.674 1.510 0.014 2.198
5 0.671 1.503 0.017 2.191
6 0.671 1.498 0.017 2.186
7 0.667 0.963 0.336 1.966
8 0.673 0.967 0.324 1.964
9 0.680 0.970 0.271 1.921
10 0.684 0.987 0.234 1.905
11 0.679 0.982 0.235 1.896
12 0.668 0.972 0.341 1.981
13 0.671 0.958 0.318 1.947
14 0.673 0.961 0.272 1.906
15 0.678 0.978 0.233 1.889
16 0.679 0.977 0.236 1.892
17 1.243 2.948 0.010 4.201
18 1.236 2.973 0.005 4.213
19 1.242 2.950 0.010 4.202
20 1.244 2.946 0.010 4.200
21 1.244 2.936 0.010 4.190
22 1.234 2.977 0.004 4.216
23 1.242 2.951 0.010 4.203
24 1.244 2.953 0.011 4.207
25 0.974 2.204 0.006 3.184
26 0.965 2.232 0.014 3.211
27 0.984 2.171 0.015 3.170
28 0.975 2.189 0.006 3.170
29 0.962 2.230 0.014 3.206
30 0.964 2.235 0.014 3.212
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.146 0.006 0.000 0.152
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.152 0.006 0.000 0.158
41 0.153 0.006 0.000 0.159
42 0.153 0.001 0.000 0.154
43 0.154 0.001 0.000 0.154
44 0.150 0.001 0.000 0.150
45 0.154 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.165
50 0.147 0.003 0.000 0.150
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.148 0.006 0.000 0.154
55 0.160 0.002 0.000 0.162
56 0.159 0.002 0.000 0.161
57 0.159 0.002 0.000 0.161
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.158 0.006 0.000 0.165
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 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.159 0.004 0.000 0.163
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.167
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.74 3.04 91.89
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 688.784
User time (sec): 607.519
System time (sec): 81.265
Elapsed time (sec): 689.468
Maximum memory used (kb): 1304936.
Average memory used (kb): N/A
Minor page faults: 376369
Major page faults: 0
Voluntary context switches: 12325