iterations/neb0_image09_iter74_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 13:58:28
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.524 0.343- 31 1.10 32 1.11 8 1.86 7 1.87
2 0.277 0.395 0.295- 36 1.09 34 1.09 35 1.10 7 1.84
3 0.147 0.454 0.243- 37 1.10 38 1.10 39 1.10 8 1.88
4 0.643 0.659 0.472- 52 1.15 53 1.28 13 1.78 12 1.99
5 0.555 0.583 0.511- 55 0.82 56 0.86 57 0.92 12 1.85
6 0.587 0.776 0.470- 58 1.07 60 1.08 59 1.09 13 1.72
7 0.278 0.487 0.302- 17 1.64 18 1.68 2 1.84 1 1.87
8 0.178 0.534 0.262- 20 1.68 19 1.68 1 1.86 3 1.88
9 0.371 0.541 0.379- 43 1.35 18 1.66 25 1.70 42 1.71
10 0.454 0.474 0.350- 45 1.23 44 1.36 27 1.37 25 1.82
11 0.382 0.416 0.502- 46 1.50 47 1.54 26 1.76 25 1.90
12 0.607 0.579 0.443- 22 1.64 21 1.68 5 1.85 4 1.99
13 0.632 0.738 0.422- 24 1.56 23 1.68 6 1.72 4 1.78
14 0.628 0.419 0.419- 64 1.48 63 1.50 22 1.66 28 1.74
15 0.562 0.324 0.350- 65 1.46 66 1.50 28 1.70 30 1.71
16 0.557 0.370 0.544- 67 1.45 68 1.50 29 1.71 28 1.76
17 0.291 0.519 0.205- 33 0.97 7 1.64
18 0.320 0.510 0.369- 9 1.66 7 1.68
19 0.203 0.560 0.168- 40 0.96 8 1.68
20 0.142 0.595 0.289- 41 0.95 8 1.68
21 0.594 0.588 0.335- 54 0.89 12 1.68
22 0.621 0.500 0.438- 12 1.64 14 1.66
23 0.632 0.715 0.314- 61 0.96 13 1.68
24 0.679 0.770 0.439- 62 1.02 13 1.56
25 0.401 0.472 0.408- 9 1.70 10 1.82 11 1.90
26 0.355 0.462 0.587- 49 1.03 48 1.06 11 1.76
27 0.456 0.543 0.356- 50 0.93 51 0.95 10 1.37
28 0.579 0.373 0.436- 15 1.70 14 1.74 16 1.76
29 0.593 0.386 0.631- 70 0.98 69 1.03 16 1.71
30 0.596 0.262 0.312- 72 1.01 71 1.02 15 1.71
31 0.213 0.496 0.402- 1 1.10
32 0.233 0.576 0.366- 1 1.11
33 0.267 0.541 0.173- 17 0.97
34 0.272 0.372 0.360- 2 1.09
35 0.309 0.377 0.268- 2 1.10
36 0.251 0.377 0.250- 2 1.09
37 0.120 0.459 0.193- 3 1.10
38 0.132 0.436 0.306- 3 1.10
39 0.170 0.414 0.221- 3 1.10
40 0.185 0.583 0.124- 19 0.96
41 0.114 0.582 0.316- 20 0.95
42 0.385 0.573 0.277- 9 1.71
43 0.371 0.592 0.437- 9 1.35
44 0.478 0.434 0.405- 10 1.36
45 0.453 0.445 0.277- 10 1.23
46 0.351 0.364 0.465- 11 1.50
47 0.426 0.387 0.537- 11 1.54
48 0.321 0.473 0.574- 26 1.06
49 0.375 0.487 0.631- 26 1.03
50 0.477 0.559 0.314- 27 0.93
51 0.434 0.572 0.379- 27 0.95
52 0.637 0.645 0.546- 4 1.15
53 0.677 0.624 0.450- 4 1.28
54 0.602 0.625 0.303- 21 0.89
55 0.553 0.582 0.565- 5 0.82
56 0.553 0.545 0.486- 5 0.86
57 0.539 0.621 0.494- 5 0.92
58 0.587 0.825 0.439- 6 1.07
59 0.588 0.782 0.542- 6 1.09
60 0.556 0.750 0.453- 6 1.08
61 0.636 0.754 0.279- 23 0.96
62 0.681 0.808 0.484- 24 1.02
63 0.638 0.419 0.321- 14 1.50
64 0.667 0.398 0.472- 14 1.48
65 0.521 0.293 0.382- 15 1.46
66 0.552 0.367 0.269- 15 1.50
67 0.520 0.417 0.553- 16 1.45
68 0.539 0.300 0.554- 16 1.50
69 0.598 0.435 0.648- 29 1.03
70 0.619 0.358 0.643- 29 0.98
71 0.620 0.272 0.266- 30 1.02
72 0.604 0.223 0.351- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.224458990 0.524468020 0.342918270
0.277176170 0.394998880 0.294810490
0.146751390 0.453842770 0.243474260
0.643260880 0.659045410 0.472478530
0.555197780 0.583496770 0.510662240
0.586682070 0.775971510 0.469995810
0.277602610 0.486618570 0.302242040
0.177953120 0.533905390 0.261785440
0.370848730 0.540572450 0.378607360
0.454376700 0.474110060 0.349852080
0.382079140 0.415918630 0.502394410
0.606940370 0.578655800 0.443296340
0.632169960 0.737792490 0.421825010
0.627807230 0.418627480 0.418668280
0.561665620 0.323921280 0.349742940
0.557013070 0.369998990 0.544476860
0.290836400 0.519156120 0.205104830
0.319617880 0.510197340 0.369437180
0.202640450 0.560350050 0.167595700
0.141781920 0.594688050 0.288502240
0.594284170 0.588445900 0.334685830
0.621438980 0.499801870 0.438055390
0.631577980 0.714507540 0.314193630
0.678828620 0.770421920 0.438676710
0.401130780 0.472149130 0.407977100
0.355133460 0.461541760 0.586978260
0.456362650 0.542544730 0.355958800
0.579158770 0.372646370 0.435897810
0.592738410 0.386004220 0.630929380
0.595548400 0.261584350 0.311706810
0.212722670 0.496394330 0.401670250
0.232735580 0.575590280 0.366032540
0.267156780 0.541296090 0.172939950
0.272278030 0.371584770 0.359794270
0.308974210 0.376617960 0.268236780
0.251182600 0.377045200 0.250268530
0.120161880 0.459154240 0.193228230
0.131622370 0.436183090 0.306297640
0.169731580 0.414239500 0.220541010
0.184771470 0.583006670 0.124014300
0.114413610 0.581936750 0.316156080
0.385206940 0.573392210 0.277124480
0.370652460 0.592044940 0.436615550
0.478281970 0.434436380 0.405499380
0.453271100 0.445492930 0.276941550
0.351029430 0.364357650 0.465478300
0.426188570 0.386567740 0.537417140
0.321363760 0.472879450 0.573972430
0.375463560 0.487228640 0.630760570
0.476598860 0.558658340 0.314070090
0.434049360 0.571783400 0.378979930
0.636688120 0.645243260 0.545523180
0.677156880 0.623988230 0.450240430
0.601815030 0.624606600 0.302940940
0.552818720 0.582463220 0.565198750
0.552610780 0.544650200 0.486273310
0.539155370 0.620574290 0.494008870
0.586727950 0.824510510 0.439246160
0.588042940 0.781949850 0.542254830
0.556458780 0.749910950 0.453273870
0.635975180 0.754009370 0.279303220
0.681384150 0.808006260 0.484025320
0.637595910 0.418581040 0.320818960
0.666647290 0.398169820 0.472460100
0.520552550 0.293050290 0.382143940
0.552448650 0.366658390 0.269444300
0.520280200 0.416989000 0.552818020
0.539484950 0.300115660 0.553616030
0.597888420 0.435381420 0.647694510
0.619134610 0.358317330 0.642963900
0.619638260 0.271733680 0.266037120
0.604253630 0.222519270 0.350553260
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)
0.22445899 0.52446802 0.34291827
0.27717617 0.39499888 0.29481049
0.14675139 0.45384277 0.24347426
0.64326088 0.65904541 0.47247853
0.55519778 0.58349677 0.51066224
0.58668207 0.77597151 0.46999581
0.27760261 0.48661857 0.30224204
0.17795312 0.53390539 0.26178544
0.37084873 0.54057245 0.37860736
0.45437670 0.47411006 0.34985208
0.38207914 0.41591863 0.50239441
0.60694037 0.57865580 0.44329634
0.63216996 0.73779249 0.42182501
0.62780723 0.41862748 0.41866828
0.56166562 0.32392128 0.34974294
0.55701307 0.36999899 0.54447686
0.29083640 0.51915612 0.20510483
0.31961788 0.51019734 0.36943718
0.20264045 0.56035005 0.16759570
0.14178192 0.59468805 0.28850224
0.59428417 0.58844590 0.33468583
0.62143898 0.49980187 0.43805539
0.63157798 0.71450754 0.31419363
0.67882862 0.77042192 0.43867671
0.40113078 0.47214913 0.40797710
0.35513346 0.46154176 0.58697826
0.45636265 0.54254473 0.35595880
0.57915877 0.37264637 0.43589781
0.59273841 0.38600422 0.63092938
0.59554840 0.26158435 0.31170681
0.21272267 0.49639433 0.40167025
0.23273558 0.57559028 0.36603254
0.26715678 0.54129609 0.17293995
0.27227803 0.37158477 0.35979427
0.30897421 0.37661796 0.26823678
0.25118260 0.37704520 0.25026853
0.12016188 0.45915424 0.19322823
0.13162237 0.43618309 0.30629764
0.16973158 0.41423950 0.22054101
0.18477147 0.58300667 0.12401430
0.11441361 0.58193675 0.31615608
0.38520694 0.57339221 0.27712448
0.37065246 0.59204494 0.43661555
0.47828197 0.43443638 0.40549938
0.45327110 0.44549293 0.27694155
0.35102943 0.36435765 0.46547830
0.42618857 0.38656774 0.53741714
0.32136376 0.47287945 0.57397243
0.37546356 0.48722864 0.63076057
0.47659886 0.55865834 0.31407009
0.43404936 0.57178340 0.37897993
0.63668812 0.64524326 0.54552318
0.67715688 0.62398823 0.45024043
0.60181503 0.62460660 0.30294094
0.55281872 0.58246322 0.56519875
0.55261078 0.54465020 0.48627331
0.53915537 0.62057429 0.49400887
0.58672795 0.82451051 0.43924616
0.58804294 0.78194985 0.54225483
0.55645878 0.74991095 0.45327387
0.63597518 0.75400937 0.27930322
0.68138415 0.80800626 0.48402532
0.63759591 0.41858104 0.32081896
0.66664729 0.39816982 0.47246010
0.52055255 0.29305029 0.38214394
0.55244865 0.36665839 0.26944430
0.52028020 0.41698900 0.55281802
0.53948495 0.30011566 0.55361603
0.59788842 0.43538142 0.64769451
0.61913461 0.35831733 0.64296390
0.61963826 0.27173368 0.26603712
0.60425363 0.22251927 0.35055326
position of ions in cartesian coordinates (Angst):
6.73376970 10.48936040 5.14377405
8.31528510 7.89997760 4.42215735
4.40254170 9.07685540 3.65211390
19.29782640 13.18090820 7.08717795
16.65593340 11.66993540 7.65993360
17.60046210 15.51943020 7.04993715
8.32807830 9.73237140 4.53363060
5.33859360 10.67810780 3.92678160
11.12546190 10.81144900 5.67911040
13.63130100 9.48220120 5.24778120
11.46237420 8.31837260 7.53591615
18.20821110 11.57311600 6.64944510
18.96509880 14.75584980 6.32737515
18.83421690 8.37254960 6.28002420
16.84996860 6.47842560 5.24614410
16.71039210 7.39997980 8.16715290
8.72509200 10.38312240 3.07657245
9.58853640 10.20394680 5.54155770
6.07921350 11.20700100 2.51393550
4.25345760 11.89376100 4.32753360
17.82852510 11.76891800 5.02028745
18.64316940 9.99603740 6.57083085
18.94733940 14.29015080 4.71290445
20.36485860 15.40843840 6.58015065
12.03392340 9.44298260 6.11965650
10.65400380 9.23083520 8.80467390
13.69087950 10.85089460 5.33938200
17.37476310 7.45292740 6.53846715
17.78215230 7.72008440 9.46394070
17.86645200 5.23168700 4.67560215
6.38168010 9.92788660 6.02505375
6.98206740 11.51180560 5.49048810
8.01470340 10.82592180 2.59409925
8.16834090 7.43169540 5.39691405
9.26922630 7.53235920 4.02355170
7.53547800 7.54090400 3.75402795
3.60485640 9.18308480 2.89842345
3.94867110 8.72366180 4.59446460
5.09194740 8.28479000 3.30811515
5.54314410 11.66013340 1.86021450
3.43240830 11.63873500 4.74234120
11.55620820 11.46784420 4.15686720
11.11957380 11.84089880 6.54923325
14.34845910 8.68872760 6.08249070
13.59813300 8.90985860 4.15412325
10.53088290 7.28715300 6.98217450
12.78565710 7.73135480 8.06125710
9.64091280 9.45758900 8.60958645
11.26390680 9.74457280 9.46140855
14.29796580 11.17316680 4.71105135
13.02148080 11.43566800 5.68469895
19.10064360 12.90486520 8.18284770
20.31470640 12.47976460 6.75360645
18.05445090 12.49213200 4.54411410
16.58456160 11.64926440 8.47798125
16.57832340 10.89300400 7.29409965
16.17466110 12.41148580 7.41013305
17.60183850 16.49021020 6.58869240
17.64128820 15.63899700 8.13382245
16.69376340 14.99821900 6.79910805
19.07925540 15.08018740 4.18954830
20.44152450 16.16012520 7.26037980
19.12787730 8.37162080 4.81228440
19.99941870 7.96339640 7.08690150
15.61657650 5.86100580 5.73215910
16.57345950 7.33316780 4.04166450
15.60840600 8.33978000 8.29227030
16.18454850 6.00231320 8.30424045
17.93665260 8.70762840 9.71541765
18.57403830 7.16634660 9.64445850
18.58914780 5.43467360 3.99055680
18.12760890 4.45038540 5.25829890
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2392
Maximum index for augmentation-charges 1427 (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) : 0.1494908E+04 (-0.4457906E+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 = 15679.80973474
-Hartree energ DENC = -21121.50806306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.18903092
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03104854
eigenvalues EBANDS = -1136.46405208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1494.90765125 eV
energy without entropy = 1494.87660271 energy(sigma->0) = 1494.89730173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1245216E+04 (-0.1171498E+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 = 15679.80973474
-Hartree energ DENC = -21121.50806306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.18903092
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01855007
eigenvalues EBANDS = -2381.66763679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.69156807 eV
energy without entropy = 249.67301800 energy(sigma->0) = 249.68538472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6008157E+03 (-0.5962470E+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 = 15679.80973474
-Hartree energ DENC = -21121.50806306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.18903092
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02595321
eigenvalues EBANDS = -2982.49076700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.12415900 eV
energy without entropy = -351.15011221 energy(sigma->0) = -351.13281007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7523240E+02 (-0.7491547E+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 = 15679.80973474
-Hartree energ DENC = -21121.50806306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.18903092
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159779
eigenvalues EBANDS = -3057.70881581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.35656324 eV
energy without entropy = -426.36816103 energy(sigma->0) = -426.36042917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1733817E+01 (-0.1729332E+01)
number of electron 183.9999910 magnetization
augmentation part 8.4648968 magnetization
Broyden mixing:
rms(total) = 0.46005E+01 rms(broyden)= 0.45980E+01
rms(prec ) = 0.47678E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -21121.50806306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 427.18903092
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159782
eigenvalues EBANDS = -3059.44263296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.09038036 eV
energy without entropy = -428.10197818 energy(sigma->0) = -428.09424630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5292516E+02 (-0.1581613E+02)
number of electron 183.9999925 magnetization
augmentation part 6.5411140 magnetization
Broyden mixing:
rms(total) = 0.22890E+01 rms(broyden)= 0.22882E+01
rms(prec ) = 0.23294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
1.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -21576.48809850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.50072984
PAW double counting = 10625.18088314 -10480.22552560
entropy T*S EENTRO = 0.01354835
eigenvalues EBANDS = -2572.19819795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.16522038 eV
energy without entropy = -375.17876872 energy(sigma->0) = -375.16973649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4418140E+01 (-0.1670321E+01)
number of electron 183.9999927 magnetization
augmentation part 6.2058087 magnetization
Broyden mixing:
rms(total) = 0.11136E+01 rms(broyden)= 0.11133E+01
rms(prec ) = 0.11385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.2856 1.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -21737.99133478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.53379531
PAW double counting = 16510.42352249 -16366.49237359
entropy T*S EENTRO = 0.01312122
eigenvalues EBANDS = -2414.28525111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.74708012 eV
energy without entropy = -370.76020135 energy(sigma->0) = -370.75145386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1531539E+01 (-0.2336031E+00)
number of electron 183.9999925 magnetization
augmentation part 6.3014083 magnetization
Broyden mixing:
rms(total) = 0.47776E+00 rms(broyden)= 0.47770E+00
rms(prec ) = 0.49660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
2.2788 1.1036 1.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -21813.20534236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40434206
PAW double counting = 19067.28849975 -18923.64210595
entropy T*S EENTRO = 0.02598037
eigenvalues EBANDS = -2341.13835506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.21554086 eV
energy without entropy = -369.24152123 energy(sigma->0) = -369.22420098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6410547E+00 (-0.9017382E-01)
number of electron 183.9999926 magnetization
augmentation part 6.2677745 magnetization
Broyden mixing:
rms(total) = 0.12236E+00 rms(broyden)= 0.12225E+00
rms(prec ) = 0.14395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
2.2493 1.0327 1.0327 1.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -21905.88392947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.85968767
PAW double counting = 21133.37275171 -20990.11701514
entropy T*S EENTRO = 0.02510801
eigenvalues EBANDS = -2251.88252930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.57448618 eV
energy without entropy = -368.59959419 energy(sigma->0) = -368.58285551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5627916E-01 (-0.5322929E-01)
number of electron 183.9999926 magnetization
augmentation part 6.2558255 magnetization
Broyden mixing:
rms(total) = 0.82771E-01 rms(broyden)= 0.82732E-01
rms(prec ) = 0.10002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
2.1940 1.5411 1.0660 1.0660 0.6893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -21925.72485984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.24657866
PAW double counting = 21174.69241787 -21031.36535697
entropy T*S EENTRO = 0.01315131
eigenvalues EBANDS = -2232.43157840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.51820702 eV
energy without entropy = -368.53135833 energy(sigma->0) = -368.52259079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3522061E-01 (-0.3988515E-02)
number of electron 183.9999925 magnetization
augmentation part 6.2587895 magnetization
Broyden mixing:
rms(total) = 0.52920E-01 rms(broyden)= 0.52911E-01
rms(prec ) = 0.70512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
2.1424 1.9134 1.1118 1.1118 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -21940.99283284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.49098844
PAW double counting = 21191.53818640 -21048.14727017
entropy T*S EENTRO = 0.01354001
eigenvalues EBANDS = -2217.43703860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.48298641 eV
energy without entropy = -368.49652643 energy(sigma->0) = -368.48749975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3105662E-01 (-0.2688901E-02)
number of electron 183.9999926 magnetization
augmentation part 6.2574753 magnetization
Broyden mixing:
rms(total) = 0.28594E-01 rms(broyden)= 0.28587E-01
rms(prec ) = 0.44820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4234
2.4831 2.4831 1.1165 1.1165 0.9805 0.9805 0.8036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -21962.65977594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.87075642
PAW double counting = 21226.37322996 -21082.94034664
entropy T*S EENTRO = 0.01537098
eigenvalues EBANDS = -2196.16260491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.45192979 eV
energy without entropy = -368.46730078 energy(sigma->0) = -368.45705345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1140908E-01 (-0.1633506E-02)
number of electron 183.9999926 magnetization
augmentation part 6.2538796 magnetization
Broyden mixing:
rms(total) = 0.18033E-01 rms(broyden)= 0.18029E-01
rms(prec ) = 0.29641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5025
3.1244 2.5037 1.2333 1.2333 1.0582 1.0582 0.9773 0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -21983.21509044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.14989929
PAW double counting = 21208.08959441 -21064.61302961
entropy T*S EENTRO = 0.01500778
eigenvalues EBANDS = -2175.91834249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.44052071 eV
energy without entropy = -368.45552849 energy(sigma->0) = -368.44552330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4431129E-02 (-0.1300313E-02)
number of electron 183.9999926 magnetization
augmentation part 6.2526084 magnetization
Broyden mixing:
rms(total) = 0.12249E-01 rms(broyden)= 0.12244E-01
rms(prec ) = 0.18785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
3.6441 2.4649 1.7796 1.0616 1.0616 1.1928 1.1928 0.8727 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22001.31695118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.34578437
PAW double counting = 21185.71674902 -21042.21321821
entropy T*S EENTRO = 0.01388712
eigenvalues EBANDS = -2158.04264330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.44495184 eV
energy without entropy = -368.45883896 energy(sigma->0) = -368.44958088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1428352E-01 (-0.6042637E-03)
number of electron 183.9999926 magnetization
augmentation part 6.2508347 magnetization
Broyden mixing:
rms(total) = 0.77887E-02 rms(broyden)= 0.77832E-02
rms(prec ) = 0.11277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
4.5724 2.4617 1.9709 1.2674 1.2674 1.0431 1.0431 1.0920 0.9813 0.8214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22013.30955272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.42819282
PAW double counting = 21165.35091027 -21021.84423737
entropy T*S EENTRO = 0.01329859
eigenvalues EBANDS = -2146.14928730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.45923536 eV
energy without entropy = -368.47253396 energy(sigma->0) = -368.46366823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8882711E-02 (-0.1672079E-03)
number of electron 183.9999926 magnetization
augmentation part 6.2515020 magnetization
Broyden mixing:
rms(total) = 0.55284E-02 rms(broyden)= 0.55263E-02
rms(prec ) = 0.76216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6994
5.2290 2.3743 2.3743 1.3591 1.3591 1.0600 1.0600 1.0541 1.0541 0.8845
0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22019.18984908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.45196482
PAW double counting = 21160.17528222 -21016.66198290
entropy T*S EENTRO = 0.01297604
eigenvalues EBANDS = -2140.30794952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.46811807 eV
energy without entropy = -368.48109411 energy(sigma->0) = -368.47244342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9212301E-02 (-0.6831819E-04)
number of electron 183.9999926 magnetization
augmentation part 6.2510264 magnetization
Broyden mixing:
rms(total) = 0.34422E-02 rms(broyden)= 0.34413E-02
rms(prec ) = 0.49257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7754
6.0948 2.7059 2.3334 1.5728 1.3167 1.3167 1.1039 1.1039 1.0250 1.0250
0.8537 0.8537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22022.13715077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.45925478
PAW double counting = 21165.30088153 -21021.78777877
entropy T*S EENTRO = 0.01252031
eigenvalues EBANDS = -2137.37649779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.47733037 eV
energy without entropy = -368.48985068 energy(sigma->0) = -368.48150381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7916280E-02 (-0.5780914E-04)
number of electron 183.9999925 magnetization
augmentation part 6.2508970 magnetization
Broyden mixing:
rms(total) = 0.24438E-02 rms(broyden)= 0.24428E-02
rms(prec ) = 0.33347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8450
6.6195 3.1497 2.3103 2.3103 1.1836 1.1836 1.1999 1.1999 1.0601 1.0601
0.9721 0.8678 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22023.77366278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.44941600
PAW double counting = 21167.83472323 -21024.32062634
entropy T*S EENTRO = 0.01223073
eigenvalues EBANDS = -2135.73876784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.48524665 eV
energy without entropy = -368.49747738 energy(sigma->0) = -368.48932356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6136960E-02 (-0.3942665E-04)
number of electron 183.9999926 magnetization
augmentation part 6.2508640 magnetization
Broyden mixing:
rms(total) = 0.13157E-02 rms(broyden)= 0.13150E-02
rms(prec ) = 0.18478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
7.2709 3.5748 2.3162 2.3162 1.2343 1.2343 1.0856 1.0856 1.1465 1.1465
1.0459 1.0459 0.8570 0.8570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22024.55758826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.44083916
PAW double counting = 21172.33580713 -21028.82200263
entropy T*S EENTRO = 0.01212680
eigenvalues EBANDS = -2134.95200616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49138361 eV
energy without entropy = -368.50351042 energy(sigma->0) = -368.49542588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2136651E-02 (-0.1175725E-04)
number of electron 183.9999925 magnetization
augmentation part 6.2509371 magnetization
Broyden mixing:
rms(total) = 0.10990E-02 rms(broyden)= 0.10987E-02
rms(prec ) = 0.14172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9064
7.5764 3.9514 2.3299 2.3299 1.9938 1.1405 1.1405 1.2025 1.2025 1.0628
1.0628 0.9379 0.9379 0.8635 0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22024.88739233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.43819799
PAW double counting = 21173.33550194 -21029.82161183
entropy T*S EENTRO = 0.01206934
eigenvalues EBANDS = -2134.62172571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49352027 eV
energy without entropy = -368.50558961 energy(sigma->0) = -368.49754338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1694271E-02 (-0.8904646E-05)
number of electron 183.9999925 magnetization
augmentation part 6.2509027 magnetization
Broyden mixing:
rms(total) = 0.56710E-03 rms(broyden)= 0.56676E-03
rms(prec ) = 0.77474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
8.0325 4.5087 2.5274 2.5274 1.8789 1.1368 1.1368 1.1892 1.1892 1.0497
1.0497 1.0206 0.9303 0.9303 0.8446 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22024.95272434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.43422113
PAW double counting = 21172.39303463 -21028.87921423
entropy T*S EENTRO = 0.01202102
eigenvalues EBANDS = -2134.55399308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49521454 eV
energy without entropy = -368.50723556 energy(sigma->0) = -368.49922154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5189059E-03 (-0.2204744E-05)
number of electron 183.9999925 magnetization
augmentation part 6.2508812 magnetization
Broyden mixing:
rms(total) = 0.45024E-03 rms(broyden)= 0.45000E-03
rms(prec ) = 0.59185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9357
8.2505 4.8215 2.5722 2.5722 1.6714 1.6714 1.1063 1.1063 1.2048 1.2048
1.0727 1.0727 1.0387 1.0387 0.8195 0.8418 0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22025.02635960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.43381741
PAW double counting = 21172.57900411 -21029.06514598
entropy T*S EENTRO = 0.01200078
eigenvalues EBANDS = -2134.48049051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49573344 eV
energy without entropy = -368.50773423 energy(sigma->0) = -368.49973370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3599605E-03 (-0.1103810E-05)
number of electron 183.9999925 magnetization
augmentation part 6.2508330 magnetization
Broyden mixing:
rms(total) = 0.24593E-03 rms(broyden)= 0.24575E-03
rms(prec ) = 0.35276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9531
8.4727 5.3021 2.8787 2.5654 1.8038 1.8038 1.0918 1.0918 1.2743 1.2743
1.0740 1.0740 1.0055 1.0055 0.9268 0.8351 0.8382 0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22025.06038541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.43395778
PAW double counting = 21172.64967595 -21029.13600060
entropy T*S EENTRO = 0.01199024
eigenvalues EBANDS = -2134.44677171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49609340 eV
energy without entropy = -368.50808364 energy(sigma->0) = -368.50009015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1704782E-03 (-0.7254925E-06)
number of electron 183.9999925 magnetization
augmentation part 6.2508279 magnetization
Broyden mixing:
rms(total) = 0.26003E-03 rms(broyden)= 0.25994E-03
rms(prec ) = 0.31741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9427
8.4562 5.4688 2.9514 2.5114 2.0078 1.1499 1.1499 1.3237 1.3237 1.3654
1.3654 1.0570 1.0570 1.1559 1.1559 0.8782 0.8782 0.8281 0.8281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22025.06416413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.43381459
PAW double counting = 21172.51250741 -21028.99883326
entropy T*S EENTRO = 0.01198491
eigenvalues EBANDS = -2134.44301374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49626388 eV
energy without entropy = -368.50824879 energy(sigma->0) = -368.50025885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9163553E-04 (-0.3613940E-06)
number of electron 183.9999925 magnetization
augmentation part 6.2508634 magnetization
Broyden mixing:
rms(total) = 0.12651E-03 rms(broyden)= 0.12640E-03
rms(prec ) = 0.17629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9839
8.6299 5.8767 3.4394 2.4643 2.4643 1.9598 1.1245 1.1245 1.2932 1.2932
1.0866 1.0866 1.0611 1.0611 1.1322 1.1069 0.9461 0.8372 0.8451 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22025.06171191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.43356067
PAW double counting = 21172.45103638 -21028.93729427
entropy T*S EENTRO = 0.01198081
eigenvalues EBANDS = -2134.44536754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49635552 eV
energy without entropy = -368.50833633 energy(sigma->0) = -368.50034912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6961361E-04 (-0.3767168E-06)
number of electron 183.9999925 magnetization
augmentation part 6.2508681 magnetization
Broyden mixing:
rms(total) = 0.18773E-03 rms(broyden)= 0.18768E-03
rms(prec ) = 0.20469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9646
8.7044 6.0021 3.6646 2.4952 2.4952 2.0019 1.1709 1.1709 1.1749 1.1749
1.2645 1.2645 1.0580 1.0580 1.0679 1.0679 0.9922 0.8663 0.8663 0.8484
0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22025.07121834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.43362321
PAW double counting = 21172.43880794 -21028.92508875
entropy T*S EENTRO = 0.01197501
eigenvalues EBANDS = -2134.43596455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49642513 eV
energy without entropy = -368.50840014 energy(sigma->0) = -368.50041680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1609613E-04 (-0.1329204E-06)
number of electron 183.9999925 magnetization
augmentation part 6.2508646 magnetization
Broyden mixing:
rms(total) = 0.10361E-03 rms(broyden)= 0.10358E-03
rms(prec ) = 0.11848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
8.7224 6.3552 3.9558 2.6169 2.6169 1.7803 1.7803 1.3282 1.3282 1.1250
1.1250 1.2353 1.2353 1.0904 1.0904 1.0399 1.0399 0.9094 0.9094 0.8413
0.8556 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22025.07510833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.43364873
PAW double counting = 21172.45243639 -21028.93873393
entropy T*S EENTRO = 0.01197296
eigenvalues EBANDS = -2134.43209738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49644123 eV
energy without entropy = -368.50841419 energy(sigma->0) = -368.50043221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1797126E-04 (-0.1499255E-06)
number of electron 183.9999925 magnetization
augmentation part 6.2508472 magnetization
Broyden mixing:
rms(total) = 0.11440E-03 rms(broyden)= 0.11433E-03
rms(prec ) = 0.12227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9833
8.8399 6.6804 4.2324 2.7282 2.5045 1.8429 1.8429 1.2652 1.2652 1.1389
1.1389 1.2630 1.2630 1.0785 1.0785 1.1180 0.9971 0.9971 0.8995 0.8995
0.8323 0.8550 0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22025.07954686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.43373838
PAW double counting = 21172.50173360 -21028.98808556
entropy T*S EENTRO = 0.01197107
eigenvalues EBANDS = -2134.42771016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49645920 eV
energy without entropy = -368.50843026 energy(sigma->0) = -368.50044955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5306272E-05 (-0.4527941E-07)
number of electron 183.9999925 magnetization
augmentation part 6.2508472 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15679.80973474
-Hartree energ DENC = -22025.07801544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.43360966
PAW double counting = 21172.47136654 -21028.95769326
entropy T*S EENTRO = 0.01196992
eigenvalues EBANDS = -2134.42914227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.49646450 eV
energy without entropy = -368.50843442 energy(sigma->0) = -368.50045448
--------------------------------------------------------------------------------------------------------
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 -57.5132 2 -57.2822 3 -57.8878 4 -57.3401 5 -56.9512
6 -58.2129 7 -92.8047 8 -93.4616 9 -92.6543 10 -91.7362
11 -92.8296 12 -93.2402 13 -93.1224 14 -93.3442 15 -92.6764
16 -92.8966 17 -79.0933 18 -79.0307 19 -80.2848 20 -80.1420
21 -79.1073 22 -79.8466 23 -80.3639 24 -80.3730 25 -70.8915
26 -72.2460 27 -72.7449 28 -72.1227 29 -72.6188 30 -72.3594
31 -41.6594 32 -41.5218 33 -43.3507 34 -41.2127 35 -41.0923
36 -41.3060 37 -41.6586 38 -41.7004 39 -41.6136 40 -44.7549
41 -44.7723 42 -38.6364 43 -40.7919 44 -39.6664 45 -41.3863
46 -39.8084 47 -39.5807 48 -42.6627 49 -42.8765 50 -44.8817
51 -44.8000 52 -41.1394 53 -40.5019 54 -44.5470 55 -46.0472
56 -45.2215 57 -43.4535 58 -42.5405 59 -42.3458 60 -42.3874
61 -44.8948 62 -44.3532 63 -39.9028 64 -40.2722 65 -39.7721
66 -39.6400 67 -39.9905 68 -39.7205 69 -43.1732 70 -43.6998
71 -43.0911 72 -43.1986
E-fermi : -4.3891 XC(G=0): -1.0116 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1954 2.00000
2 -24.9041 2.00000
3 -24.5747 2.00000
4 -24.3868 2.00000
5 -24.1708 2.00000
6 -23.7181 2.00000
7 -23.5487 2.00000
8 -22.9378 2.00000
9 -22.5680 2.00000
10 -20.8804 2.00000
11 -20.5915 2.00000
12 -19.9668 2.00000
13 -19.8541 2.00000
14 -18.3934 2.00000
15 -18.3364 2.00000
16 -17.9021 2.00000
17 -17.1560 2.00000
18 -16.6458 2.00000
19 -16.2564 2.00000
20 -15.9578 2.00000
21 -14.1762 2.00000
22 -13.9657 2.00000
23 -13.4710 2.00000
24 -13.3434 2.00000
25 -13.0149 2.00000
26 -12.8979 2.00000
27 -12.5823 2.00000
28 -12.5280 2.00000
29 -12.3782 2.00000
30 -12.2370 2.00000
31 -11.9139 2.00000
32 -11.8158 2.00000
33 -11.7305 2.00000
34 -11.6331 2.00000
35 -11.5565 2.00000
36 -11.5321 2.00000
37 -11.2964 2.00000
38 -10.7570 2.00000
39 -10.5920 2.00000
40 -10.3873 2.00000
41 -10.2376 2.00000
42 -10.1921 2.00000
43 -10.0530 2.00000
44 -9.9601 2.00000
45 -9.8477 2.00000
46 -9.8094 2.00000
47 -9.7558 2.00000
48 -9.6611 2.00000
49 -9.4878 2.00000
50 -9.3701 2.00000
51 -9.3117 2.00000
52 -9.1859 2.00000
53 -9.1230 2.00000
54 -8.9628 2.00000
55 -8.8788 2.00000
56 -8.8419 2.00000
57 -8.7847 2.00000
58 -8.5579 2.00000
59 -8.5374 2.00000
60 -8.4919 2.00000
61 -8.3933 2.00000
62 -8.2421 2.00000
63 -8.1239 2.00000
64 -8.0960 2.00000
65 -7.9569 2.00000
66 -7.8289 2.00000
67 -7.7416 2.00000
68 -7.6589 2.00000
69 -7.6328 2.00000
70 -7.6121 2.00000
71 -7.5428 2.00000
72 -7.3023 2.00000
73 -7.2732 2.00000
74 -7.2085 2.00000
75 -7.0968 2.00000
76 -7.0018 2.00000
77 -6.9447 2.00000
78 -6.7792 2.00000
79 -6.7328 2.00000
80 -6.5968 2.00000
81 -6.4191 2.00000
82 -6.3371 2.00000
83 -6.3088 2.00000
84 -6.2057 2.00000
85 -6.0962 2.00000
86 -5.8053 2.00000
87 -5.7416 2.00000
88 -5.5295 2.00000
89 -5.4532 2.00000
90 -5.2616 2.00000
91 -4.9287 2.00091
92 -4.5571 1.99909
93 -0.9514 -0.00000
94 -0.6800 -0.00000
95 -0.5293 -0.00000
96 -0.3201 -0.00000
97 -0.3140 -0.00000
98 -0.1767 -0.00000
99 -0.0573 -0.00000
100 0.0527 -0.00000
101 0.1464 -0.00000
102 0.1858 -0.00000
103 0.2115 -0.00000
104 0.2999 -0.00000
105 0.3691 -0.00000
106 0.3960 -0.00000
107 0.4240 -0.00000
108 0.4650 -0.00000
109 0.4985 -0.00000
110 0.5613 -0.00000
111 0.6228 -0.00000
112 0.6608 -0.00000
113 0.6704 -0.00000
114 0.6839 -0.00000
115 0.7430 -0.00000
116 0.7697 -0.00000
117 0.7879 -0.00000
118 0.8271 -0.00000
119 0.8540 -0.00000
120 0.8868 -0.00000
121 0.9003 -0.00000
122 0.9239 -0.00000
123 0.9551 0.00000
124 1.0003 0.00000
125 1.0210 0.00000
126 1.0645 0.00000
127 1.0738 0.00000
128 1.1045 0.00000
129 1.1159 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 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.531 17.992 0.002 0.004 -0.002 -0.005 -0.013 0.005
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 -0.001
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.001 8.427
-0.004 -0.005 8.438 -0.003 0.005 -18.646 0.006 -0.009
-0.010 -0.013 -0.003 8.433 -0.001 0.006 -18.637 0.003
0.004 0.005 0.005 -0.001 8.427 -0.009 0.003 -18.624
total augmentation occupancy for first ion, spin component: 1
7.292 -3.096 0.089 0.192 -0.020 0.014 0.030 -0.004
-3.096 1.342 -0.070 -0.155 0.028 -0.008 -0.017 0.003
0.089 -0.070 1.590 0.001 -0.007 0.138 -0.004 0.005
0.192 -0.155 0.001 1.590 -0.005 -0.004 0.131 -0.002
-0.020 0.028 -0.007 -0.005 1.611 0.005 -0.002 0.125
0.014 -0.008 0.138 -0.004 0.005 0.012 -0.001 0.001
0.030 -0.017 -0.004 0.131 -0.002 -0.001 0.011 -0.000
-0.004 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4613.49836 5066.82964 5999.46947 579.74136 -457.22608 1013.00930
Hartree 6649.78954 7048.95412 8326.33318 574.92045 -409.13689 1039.35688
E(xc) -729.55177 -730.80153 -730.21096 0.10739 -0.76029 -0.50871
Local -13259.44253-14072.74640-16301.70141 -1166.23564 841.29162 -2068.48229
n-local -71.84743 -47.69079 -68.11038 -5.79530 9.18050 -0.08508
augment 10.73115 8.12701 9.32649 0.45915 1.10688 0.03782
Kinetic 2787.17768 2766.07804 2770.87333 19.41700 19.08127 19.34378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.1177594 51.5128354 18.7424730 2.6143902 3.5370219 2.6717026
in kB 2.3352196 9.1702997 3.3365295 0.4654130 0.6296596 0.4756157
external PRESSURE = 4.9473496 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
-----------------------------------------------------------------------------------------------
0.110E+03 -.308E+02 -.108E+03 -.109E+03 0.295E+02 0.105E+03 -.134E+01 0.148E+01 0.337E+01 0.204E-04 -.523E-04 0.537E-04
0.675E+02 0.187E+03 0.267E+02 -.670E+02 -.184E+03 -.265E+02 -.379E+00 -.330E+01 -.107E+00 0.931E-04 -.459E-04 0.272E-04
0.161E+03 0.112E+03 0.268E+02 -.160E+03 -.109E+03 -.267E+02 -.152E+01 -.273E+01 -.927E-01 0.138E-04 0.254E-04 0.896E-05
-.157E+03 -.256E+02 -.107E+03 0.156E+03 0.284E+02 0.105E+03 0.204E+01 -.101E+02 0.312E+01 0.418E-04 0.608E-04 0.670E-04
0.474E+02 -.738E+02 -.126E+03 -.412E+02 0.800E+02 0.118E+03 0.245E+01 0.211E-01 -.346E+01 0.545E-04 0.123E-03 0.120E-03
0.694E+02 -.159E+03 -.696E+02 -.688E+02 0.157E+03 0.704E+02 -.235E+01 0.287E+01 0.976E-01 0.549E-05 -.202E-04 0.108E-03
0.999E+02 0.593E+02 -.124E+02 -.101E+03 -.607E+02 0.999E+01 0.289E+01 0.239E+01 0.276E+01 0.220E-03 -.273E-06 0.273E-04
0.125E+03 0.195E+02 -.210E+02 -.125E+03 -.227E+02 0.225E+02 -.573E-03 0.340E+01 -.172E+01 0.177E-04 -.531E-04 0.390E-04
0.154E+02 -.174E+03 0.152E+02 -.149E+02 0.173E+03 -.125E+02 -.253E+01 -.191E+01 -.714E+01 -.445E-04 -.281E-04 0.365E-04
-.552E+02 0.160E+03 0.977E+02 0.541E+02 -.155E+03 -.962E+02 -.386E+01 -.230E+02 0.482E+01 0.102E-03 -.934E-04 -.203E-04
0.249E+02 0.166E+03 -.848E+02 -.250E+02 -.167E+03 0.859E+02 0.128E+01 0.344E+01 -.244E+01 0.228E-04 -.258E-04 0.463E-07
-.101E+03 -.559E+02 -.809E+02 0.975E+02 0.609E+02 0.805E+02 0.377E+01 -.238E+01 -.122E+01 0.141E-03 -.104E-03 0.109E-03
-.115E+02 -.117E+03 -.188E+02 0.128E+02 0.114E+03 0.254E+02 -.462E+00 -.136E+01 -.775E+01 0.101E-03 -.119E-04 0.175E-03
-.216E+03 0.113E+03 0.444E+02 0.218E+03 -.115E+03 -.472E+02 -.252E+01 0.253E+01 0.215E+01 0.205E-03 0.287E-03 -.202E-05
0.426E+02 0.110E+03 0.988E+02 -.452E+02 -.110E+03 -.997E+02 0.186E+01 0.654E+00 -.172E+00 0.113E-04 -.145E-03 -.114E-03
0.549E+02 0.115E+03 -.106E+03 -.580E+02 -.115E+03 0.108E+03 0.273E+01 -.465E+00 -.224E+01 0.278E-04 -.248E-04 0.103E-03
-.636E+02 -.582E+02 0.268E+03 0.100E+03 0.533E+02 -.277E+03 -.361E+02 0.469E+01 0.830E+01 0.252E-03 -.114E-03 -.347E-05
0.104E+03 -.639E+02 -.997E+02 -.109E+03 0.602E+02 0.113E+03 0.368E+01 0.386E+01 -.138E+02 0.145E-03 -.959E-04 0.108E-03
0.749E+02 -.115E+03 0.241E+03 -.405E+02 0.105E+03 -.238E+03 -.341E+02 0.882E+01 -.246E+01 -.265E-04 -.132E-03 -.431E-04
0.244E+03 -.226E+03 -.482E+02 -.227E+03 0.260E+03 0.375E+02 -.152E+02 -.333E+02 0.104E+02 -.552E-05 -.175E-03 0.125E-03
-.961E+01 0.627E+01 0.264E+03 -.714E+01 -.413E+02 -.268E+03 0.150E+02 0.305E+02 0.715E+01 0.192E-03 0.820E-04 -.423E-04
-.248E+03 0.615E+02 -.315E+02 0.252E+03 -.623E+02 0.321E+02 -.379E+01 0.636E+00 0.589E+00 0.150E-03 0.451E-04 -.539E-04
-.992E+02 -.953E+02 0.275E+03 0.960E+02 0.551E+02 -.280E+03 0.262E+01 0.408E+02 0.568E+01 0.737E-04 0.137E-03 -.264E-04
-.334E+03 -.202E+03 -.270E+02 0.365E+03 0.187E+03 0.104E+02 -.274E+02 0.192E+02 0.182E+02 0.174E-04 -.160E-03 0.376E-05
0.236E+02 0.104E+03 -.334E+02 -.212E+02 -.110E+03 0.350E+02 -.262E+01 0.327E+01 -.514E-01 0.187E-04 -.201E-04 0.444E-04
0.105E+03 0.220E+02 -.211E+03 -.105E+03 -.318E+02 0.212E+03 -.600E+00 0.898E+01 -.228E+01 0.389E-04 0.319E-04 -.418E-04
-.536E+02 -.167E+03 0.552E+02 0.552E+02 0.178E+03 -.434E+02 0.903E+00 0.807E+01 -.978E+01 0.737E-04 0.898E-04 0.342E-04
-.463E+02 0.124E+03 0.294E+00 0.432E+02 -.122E+03 0.224E+00 0.437E+01 -.571E+00 0.584E+00 0.946E-04 -.738E-04 -.111E-04
-.831E+02 0.854E+02 -.214E+03 0.693E+02 -.899E+02 0.220E+03 0.127E+02 0.614E+01 -.555E+01 0.764E-04 -.109E-05 -.176E-04
-.813E+02 0.190E+03 0.105E+03 0.680E+02 -.190E+03 -.111E+03 0.136E+02 0.923E-01 0.507E+01 -.307E-04 0.610E-04 0.241E-04
0.463E+02 0.273E+02 -.724E+02 -.480E+02 -.300E+02 0.767E+02 0.164E+01 0.266E+01 -.424E+01 -.326E-05 -.109E-04 0.339E-04
0.112E+02 -.741E+02 -.422E+02 -.100E+02 0.788E+02 0.439E+02 -.119E+01 -.483E+01 -.168E+01 0.805E-05 -.584E-05 0.245E-04
0.464E+02 -.513E+02 0.812E+02 -.529E+02 0.554E+02 -.858E+02 0.609E+01 -.393E+01 0.438E+01 0.845E-04 -.541E-04 0.305E-04
0.287E+02 0.646E+02 -.501E+02 -.294E+02 -.671E+02 0.552E+02 0.693E+00 0.240E+01 -.490E+01 0.292E-04 -.929E-05 0.313E-05
-.339E+02 0.609E+02 0.343E+02 0.388E+02 -.627E+02 -.363E+02 -.473E+01 0.186E+01 0.198E+01 0.205E-04 -.165E-04 0.113E-04
0.516E+02 0.602E+02 0.421E+02 -.559E+02 -.622E+02 -.458E+02 0.390E+01 0.189E+01 0.341E+01 0.271E-04 -.123E-04 0.337E-05
0.731E+02 0.152E+02 0.470E+02 -.769E+02 -.147E+02 -.506E+02 0.387E+01 -.469E+00 0.367E+01 -.176E-04 0.481E-05 -.264E-04
0.578E+02 0.406E+02 -.477E+02 -.600E+02 -.424E+02 0.521E+02 0.218E+01 0.176E+01 -.451E+01 -.141E-04 -.158E-05 0.446E-04
0.432E+01 0.674E+02 0.275E+02 -.112E+01 -.712E+02 -.291E+02 -.329E+01 0.385E+01 0.167E+01 0.255E-04 -.196E-04 -.152E-04
0.653E+02 -.607E+02 0.952E+02 -.703E+02 0.651E+02 -.102E+03 0.464E+01 -.414E+01 0.601E+01 -.153E-04 -.238E-05 -.394E-04
0.115E+03 0.185E+01 -.485E+02 -.123E+03 -.415E+01 0.527E+02 0.760E+01 0.208E+01 -.381E+01 -.435E-04 -.240E-04 0.485E-04
0.169E+00 -.419E+02 0.478E+02 -.449E+00 0.419E+02 -.478E+02 -.445E+00 -.757E+00 0.189E+01 0.255E-04 0.156E-05 0.561E-05
0.129E+02 -.659E+02 -.340E+02 -.129E+02 0.715E+02 0.388E+02 0.112E+00 -.299E+01 -.255E+01 0.280E-04 -.133E-05 0.157E-04
-.145E+02 0.374E+02 -.116E+02 0.187E+02 -.416E+02 0.159E+02 -.184E+01 0.222E+01 -.246E+01 0.223E-04 -.199E-04 0.681E-05
-.297E+01 0.361E+02 0.613E+02 0.270E+01 -.418E+02 -.729E+02 0.242E+00 0.233E+01 0.407E+01 0.218E-04 -.182E-04 -.120E-04
0.284E+02 0.604E+02 -.526E+01 -.303E+02 -.625E+02 0.427E+01 0.188E+01 0.210E+01 0.120E+01 0.200E-04 -.718E-05 -.537E-05
-.141E+02 0.409E+02 -.329E+02 0.158E+02 -.418E+02 0.337E+02 -.248E+01 0.105E+01 -.917E+00 0.170E-04 -.330E-05 -.135E-04
0.864E+02 -.112E+02 -.265E+02 -.909E+02 0.126E+02 0.261E+02 0.614E+01 -.120E+01 0.127E+01 0.164E-04 0.250E-05 -.770E-06
-.253E+02 -.360E+02 -.782E+02 0.283E+02 0.393E+02 0.822E+02 -.418E+01 -.325E+01 -.437E+01 0.172E-04 0.174E-04 -.884E-05
-.511E+02 -.508E+02 0.757E+02 0.605E+02 0.574E+02 -.853E+02 -.619E+01 -.314E+01 0.631E+01 0.731E-04 0.491E-04 -.516E-04
0.391E+02 -.869E+02 -.227E+02 -.459E+02 0.950E+02 0.271E+02 0.603E+01 -.538E+01 -.328E+01 -.709E-05 0.563E-04 0.286E-04
-.256E+02 -.289E+01 -.825E+02 0.255E+02 0.288E+01 0.861E+02 0.828E+00 0.118E+01 -.444E+01 0.312E-05 0.302E-04 0.576E-05
-.876E+02 0.197E+02 -.156E+01 0.884E+02 -.190E+02 0.162E+01 -.262E+01 0.182E+01 0.864E+00 -.131E-04 0.247E-04 0.408E-05
-.243E+02 -.688E+02 0.938E+02 0.284E+02 0.817E+02 -.102E+03 -.272E+01 -.876E+01 0.607E+01 0.335E-04 0.586E-04 -.578E-04
0.137E+02 -.134E+02 -.102E+03 -.158E+02 0.122E+02 0.134E+03 0.130E+01 0.138E+00 -.113E+02 0.150E-04 0.372E-04 0.922E-05
0.242E+02 0.450E+02 -.267E+01 -.291E+02 -.680E+02 -.761E+01 0.772E+00 0.925E+01 0.403E+01 0.290E-04 0.418E-04 0.303E-04
0.506E+02 -.702E+02 -.897E+01 -.604E+02 0.844E+02 0.324E+01 0.452E+01 -.711E+01 0.207E+01 0.308E-04 0.134E-04 0.387E-04
0.123E+02 -.860E+02 0.162E+02 -.130E+02 0.923E+02 -.188E+02 0.893E-02 -.516E+01 0.243E+01 0.900E-06 0.482E-05 0.971E-05
0.628E+01 -.383E+02 -.755E+02 -.600E+01 0.389E+02 0.811E+02 -.101E+00 -.606E+00 -.550E+01 0.327E-05 -.404E-05 0.669E-04
0.644E+02 -.131E+02 0.236E+01 -.701E+02 0.101E+02 -.387E+01 0.489E+01 0.280E+01 0.131E+01 -.121E-04 -.112E-04 0.170E-04
-.265E+02 -.943E+02 0.878E+02 0.279E+02 0.102E+03 -.938E+02 -.124E+01 -.703E+01 0.491E+01 0.239E-04 0.102E-03 -.820E-04
-.440E+02 -.901E+02 -.657E+02 0.448E+02 0.938E+02 0.690E+02 -.763E+00 -.513E+01 -.466E+01 -.122E-04 -.480E-04 -.755E-06
-.475E+02 0.142E+02 0.542E+02 0.481E+02 -.145E+02 -.572E+02 -.588E+00 -.172E+00 0.302E+01 0.343E-04 0.155E-04 -.986E-05
-.733E+02 0.277E+02 -.189E+02 0.759E+02 -.288E+02 0.208E+02 -.255E+01 0.829E+00 -.173E+01 0.196E-04 0.795E-05 -.533E-05
0.360E+02 0.481E+02 0.142E+01 -.393E+02 -.497E+02 -.229E+00 0.277E+01 0.136E+01 -.104E+01 0.801E-05 -.198E-04 -.861E-05
0.464E+01 0.277E+01 0.554E+02 -.514E+01 -.114E+01 -.577E+02 0.607E+00 -.171E+01 0.242E+01 0.177E-04 -.156E-04 -.484E-05
0.310E+02 -.108E+01 -.317E+02 -.340E+02 0.371E+01 0.321E+02 0.260E+01 -.210E+01 -.244E+00 0.227E-04 0.363E-05 0.837E-05
0.157E+02 0.603E+02 -.256E+02 -.167E+02 -.631E+02 0.260E+02 0.111E+01 0.281E+01 -.274E+00 0.159E-04 -.692E-05 -.150E-04
-.284E+02 -.557E+02 -.576E+02 0.293E+02 0.618E+02 0.593E+02 -.942E+00 -.661E+01 -.175E+01 0.141E-04 0.221E-04 0.237E-05
-.809E+02 0.593E+02 -.454E+02 0.887E+02 -.648E+02 0.473E+02 -.643E+01 0.459E+01 -.156E+01 0.138E-04 0.595E-05 -.135E-04
-.707E+02 0.139E+02 0.675E+02 0.758E+02 -.125E+02 -.725E+02 -.506E+01 -.143E+01 0.494E+01 -.164E-04 0.186E-04 0.275E-04
-.348E+02 0.873E+02 -.306E+02 0.368E+02 -.933E+02 0.350E+02 -.183E+01 0.576E+01 -.421E+01 -.157E-04 0.412E-04 -.815E-05
-----------------------------------------------------------------------------------------------
0.497E+02 -.515E+02 -.105E+02 0.497E-13 0.355E-12 -.149E-12 -.497E+02 0.515E+02 0.105E+02 0.265E-02 -.187E-03 0.935E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.73377 10.48936 5.14377 -0.243942 0.184654 0.142052
8.31529 7.89998 4.42216 0.155561 -0.355458 0.117615
4.40254 9.07686 3.65211 0.068171 -0.081248 0.018253
19.29783 13.18091 7.08718 1.359980 -7.299761 1.065111
16.65593 11.66994 7.65993 8.702905 6.238891 -11.110646
17.60046 15.51943 7.04994 -1.780477 1.379926 0.858766
8.32808 9.73237 4.53363 1.398920 0.986060 0.349066
5.33859 10.67811 3.92678 -0.148062 0.119903 -0.223069
11.12546 10.81145 5.67911 -1.979176 -2.932495 -4.478224
13.63130 9.48220 5.24778 -4.919388 -17.980062 6.367411
11.46237 8.31837 7.53592 1.174275 1.830602 -1.382684
18.20821 11.57312 6.64945 0.424002 2.644760 -1.680978
18.96510 14.75585 6.32738 0.867162 -4.282306 -1.146557
18.83422 8.37255 6.28002 -0.383323 1.107192 -0.593095
16.84997 6.47843 5.24614 -0.811972 -0.044843 -1.076237
16.71039 7.39998 8.16715 -0.287811 -1.037004 -0.333974
8.72509 10.38312 3.07657 0.311102 -0.155328 -0.201106
9.58854 10.20395 5.54156 -1.193078 0.151139 -0.071809
6.07921 11.20700 2.51394 0.234832 -0.280162 0.553368
4.25346 11.89376 4.32753 0.883900 0.024530 -0.372598
17.82853 11.76892 5.02029 -1.796741 -4.487769 2.970634
18.64317 9.99604 6.57083 0.395565 -0.151022 1.197589
18.94734 14.29015 4.71290 -0.556378 0.536368 0.487931
20.36486 15.40844 6.58015 3.208026 4.622518 1.635269
12.03392 9.44298 6.11966 -0.168323 -2.258945 1.520658
10.65400 9.23084 8.80467 -0.227490 -0.876076 -1.067131
13.69088 10.85089 5.33938 2.538796 18.369688 1.985289
17.37476 7.45293 6.53847 1.332180 0.992611 1.101639
17.78215 7.72008 9.46394 -1.025702 1.650903 -0.199364
17.86645 5.23169 4.67560 0.322402 -0.049091 -0.321962
6.38168 9.92789 6.02505 -0.070413 0.034544 0.037765
6.98207 11.51181 5.49049 0.016559 -0.116446 0.009086
8.01470 10.82592 2.59410 -0.434131 0.197173 -0.244807
8.16834 7.43170 5.39691 -0.052654 -0.162657 0.272097
9.26923 7.53236 4.02355 0.128685 0.059189 -0.015673
7.53548 7.54090 3.75403 -0.352258 -0.114269 -0.246441
3.60486 9.18308 2.89842 0.047031 -0.002880 0.062818
3.94867 8.72366 4.59446 -0.014561 0.011255 -0.082657
5.09195 8.28479 3.30812 -0.095355 0.090192 0.022313
5.54314 11.66013 1.86021 -0.353689 0.258821 -0.342007
3.43241 11.63873 4.74234 -0.664643 -0.215134 0.339052
11.55621 11.46784 4.15687 -0.725220 -0.792500 1.921787
11.11957 11.84090 6.54923 0.085889 2.638364 2.250374
14.34846 8.68873 6.08249 2.301664 -1.982691 1.803913
13.59813 8.90986 4.15412 -0.029652 -3.407978 -7.449995
10.53088 7.28715 6.98217 0.014171 0.046025 0.203098
12.78566 7.73135 8.06126 -0.769221 0.179800 -0.139864
9.64091 9.45759 8.60959 1.658985 0.230166 0.865850
11.26391 9.74457 9.46141 -1.127481 0.036423 -0.371197
14.29797 11.17317 4.71105 3.247476 3.541490 -3.260557
13.02148 11.43567 5.68470 -0.731628 2.732311 1.054079
19.10064 12.90487 8.18285 0.771323 1.165326 -0.798174
20.31471 12.47976 6.75361 -1.893508 2.548942 0.928630
18.05445 12.49213 4.54411 1.371599 4.231687 -2.318953
16.58456 11.64926 8.47798 -0.777684 -1.040154 20.791496
16.57832 10.89300 7.29410 -4.071754 -13.758783 -6.251882
16.17466 12.41149 7.41013 -5.302610 7.164784 -3.663497
17.60184 16.49021 6.58869 -0.619499 1.142746 -0.162333
17.64129 15.63900 8.13382 0.172248 0.002528 0.168298
16.69376 14.99822 6.79911 -0.767023 -0.208997 -0.206405
19.07926 15.08019 4.18955 0.156840 0.527146 -1.049446
20.44152 16.16013 7.26038 0.020841 -1.399059 -1.426938
19.12788 8.37162 4.81228 0.092687 -0.432405 0.053836
19.99942 7.96340 7.08690 0.117385 -0.247099 0.166974
15.61658 5.86101 5.73216 -0.456132 -0.285863 0.143339
16.57346 7.33317 4.04166 0.106369 -0.087455 0.131450
15.60841 8.33978 8.29227 -0.375077 0.527849 0.117540
16.18455 6.00231 8.30424 0.065040 0.072524 0.092346
17.93665 8.70763 9.71542 0.013265 -0.563677 -0.016665
18.57404 7.16635 9.64446 1.327519 -0.875187 0.338576
18.58915 5.43467 3.99056 0.022919 -0.019477 -0.029428
18.12761 4.45039 5.25830 0.089781 -0.294747 0.190984
-----------------------------------------------------------------------------------
total drift: -0.004068 -0.011051 0.019638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -368.4964645040 eV
energy without entropy= -368.5084344193 energy(sigma->0) = -368.50045448
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.675 1.525 0.018 2.218
3 0.671 1.500 0.017 2.188
4 0.680 1.404 0.011 2.096
5 0.756 1.910 0.036 2.703
6 0.683 1.584 0.019 2.285
7 0.668 0.963 0.334 1.965
8 0.671 0.950 0.311 1.932
9 0.688 0.983 0.289 1.960
10 0.787 1.338 0.477 2.602
11 0.673 0.911 0.188 1.773
12 0.662 0.918 0.323 1.904
13 0.695 1.085 0.417 2.197
14 0.674 0.955 0.266 1.895
15 0.683 1.014 0.262 1.959
16 0.683 0.995 0.241 1.919
17 1.243 2.963 0.011 4.217
18 1.234 2.963 0.004 4.201
19 1.241 2.957 0.010 4.209
20 1.245 2.948 0.011 4.204
21 1.239 3.003 0.012 4.253
22 1.230 2.982 0.004 4.215
23 1.254 2.938 0.012 4.204
24 1.252 2.958 0.011 4.221
25 0.974 2.154 0.006 3.134
26 0.950 2.206 0.012 3.168
27 1.014 2.522 0.021 3.557
28 0.977 2.210 0.006 3.193
29 0.965 2.250 0.014 3.229
30 0.965 2.247 0.014 3.226
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.153 0.006 0.000 0.160
34 0.164 0.002 0.000 0.166
35 0.161 0.002 0.000 0.163
36 0.165 0.002 0.000 0.167
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.163
40 0.158 0.006 0.000 0.164
41 0.160 0.006 0.000 0.166
42 0.134 0.000 0.000 0.134
43 0.171 0.001 0.000 0.172
44 0.174 0.001 0.000 0.175
45 0.193 0.001 0.000 0.194
46 0.150 0.001 0.000 0.151
47 0.145 0.001 0.000 0.146
48 0.149 0.003 0.000 0.152
49 0.154 0.004 0.000 0.158
50 0.187 0.006 0.000 0.193
51 0.178 0.006 0.000 0.184
52 0.152 0.002 0.000 0.154
53 0.132 0.001 0.000 0.133
54 0.179 0.009 0.001 0.188
55 0.248 0.007 0.000 0.255
56 0.230 0.006 0.000 0.237
57 0.208 0.005 0.000 0.213
58 0.167 0.002 0.000 0.169
59 0.161 0.002 0.000 0.163
60 0.165 0.002 0.000 0.167
61 0.161 0.006 0.000 0.168
62 0.142 0.005 0.000 0.146
63 0.151 0.001 0.000 0.152
64 0.154 0.001 0.000 0.154
65 0.156 0.001 0.000 0.156
66 0.150 0.001 0.000 0.151
67 0.156 0.001 0.000 0.156
68 0.151 0.001 0.000 0.152
69 0.157 0.004 0.000 0.161
70 0.170 0.005 0.000 0.175
71 0.161 0.004 0.000 0.165
72 0.163 0.004 0.000 0.168
--------------------------------------------------
tot 33.71 56.96 3.38 94.05
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 651.178
User time (sec): 579.067
System time (sec): 72.111
Elapsed time (sec): 651.095
Maximum memory used (kb): 1294136.
Average memory used (kb): N/A
Minor page faults: 402283
Major page faults: 0
Voluntary context switches: 11516