iterations/neb0_image09_iter13_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:57:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.145 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.637 0.641 0.473- 53 1.10 52 1.10 12 1.85 13 1.85
5 0.545 0.586 0.481- 56 1.09 55 1.09 57 1.09 12 1.83
6 0.587 0.778 0.473- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.278 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.456 0.471 0.372- 45 1.47 44 1.50 25 1.72 27 1.75
11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.599 0.577 0.426- 22 1.64 21 1.66 5 1.83 4 1.85
13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.85 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.563 0.323 0.351- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.557 0.368 0.546- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.290 0.521 0.200- 33 0.98 7 1.65
18 0.317 0.509 0.369- 9 1.65 7 1.65
19 0.201 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.585 0.316- 54 0.98 12 1.66
22 0.617 0.502 0.449- 12 1.64 14 1.64
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.682 0.769 0.444- 62 0.97 13 1.67
25 0.403 0.474 0.416- 10 1.72 11 1.75 9 1.75
26 0.354 0.458 0.584- 48 1.02 49 1.02 11 1.72
27 0.473 0.555 0.370- 50 1.01 51 1.02 10 1.75
28 0.582 0.372 0.440- 14 1.73 15 1.76 16 1.76
29 0.593 0.387 0.633- 70 1.02 69 1.02 16 1.72
30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.398- 1 1.10
32 0.231 0.576 0.364- 1 1.10
33 0.265 0.542 0.170- 17 0.98
34 0.270 0.372 0.357- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.249 0.378 0.246- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.303- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.121- 19 0.97
41 0.113 0.583 0.312- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.368 0.596 0.435- 9 1.49
44 0.482 0.422 0.427- 10 1.50
45 0.460 0.455 0.277- 10 1.47
46 0.352 0.371 0.458- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.02
49 0.370 0.489 0.628- 26 1.02
50 0.501 0.567 0.335- 27 1.01
51 0.478 0.576 0.431- 27 1.02
52 0.632 0.642 0.546- 4 1.10
53 0.671 0.622 0.460- 4 1.10
54 0.607 0.627 0.294- 21 0.98
55 0.541 0.574 0.552- 5 1.09
56 0.528 0.544 0.451- 5 1.09
57 0.527 0.632 0.465- 5 1.09
58 0.586 0.828 0.443- 6 1.10
59 0.589 0.783 0.546- 6 1.10
60 0.555 0.753 0.457- 6 1.10
61 0.638 0.754 0.280- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.325- 14 1.50
64 0.667 0.404 0.476- 14 1.49
65 0.521 0.291 0.384- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.558- 16 1.49
69 0.599 0.436 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.355- 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)
0.223623100 0.525313620 0.339861970
0.275610390 0.395146300 0.291033010
0.145396110 0.454076250 0.241122250
0.637313420 0.640879450 0.472670890
0.544961270 0.585647920 0.481390840
0.586628990 0.777596580 0.472651890
0.277597200 0.488364630 0.298101270
0.176943010 0.533794480 0.258875780
0.369035640 0.537552420 0.373932370
0.456141560 0.470894020 0.372036270
0.383271450 0.420317950 0.498791370
0.599161160 0.577449290 0.425792350
0.634274060 0.727139940 0.427932850
0.627386020 0.423977310 0.421273560
0.562566260 0.322515820 0.350913360
0.557383290 0.368490120 0.545875660
0.290161240 0.521421830 0.200245830
0.317499870 0.508708850 0.369069780
0.201444200 0.559717910 0.164642340
0.141583240 0.594891110 0.285801930
0.594273140 0.585069870 0.316203210
0.616802190 0.501815660 0.448958750
0.629919780 0.716328430 0.317412630
0.681795030 0.768593720 0.443592740
0.403184270 0.474310850 0.416406650
0.354273220 0.458266590 0.583912730
0.472787370 0.554790130 0.369733670
0.582081120 0.371876900 0.439524990
0.592720320 0.387280430 0.632691430
0.597526100 0.259936730 0.313546390
0.212029230 0.496691590 0.398350000
0.231478650 0.576138080 0.364053630
0.264630650 0.541523870 0.169510720
0.270453970 0.372161570 0.356875440
0.307328040 0.376108500 0.264277310
0.248832010 0.378033950 0.246346740
0.118878830 0.460270280 0.191071150
0.129869610 0.436334390 0.303322740
0.167809590 0.414276130 0.217519220
0.182939870 0.582735580 0.121382330
0.113208040 0.582554230 0.311900480
0.385305680 0.557463410 0.284227650
0.367919620 0.596297280 0.435147620
0.482071870 0.421638410 0.426730430
0.460340860 0.454619110 0.276756480
0.351899550 0.371196020 0.458393680
0.422880580 0.386143520 0.537791780
0.322653100 0.474661380 0.573027850
0.370249650 0.488584030 0.627968760
0.500659100 0.566878170 0.335285210
0.477699500 0.575823070 0.430847320
0.632389360 0.641955680 0.545533400
0.671061560 0.621969680 0.460344220
0.606924190 0.627106580 0.293642990
0.541480170 0.573542900 0.552017460
0.528014580 0.543600700 0.450514780
0.527041170 0.631591900 0.464530370
0.585864960 0.828053880 0.443253010
0.588670280 0.783132210 0.545598920
0.554544990 0.753477690 0.457486990
0.637914650 0.753781140 0.279516600
0.682158400 0.803592530 0.488229420
0.638912920 0.419006660 0.324500020
0.666566720 0.403716120 0.476090050
0.520743040 0.290634610 0.383750580
0.554324320 0.365528090 0.271400310
0.520396470 0.417926420 0.552871410
0.540156920 0.299104150 0.557668560
0.599156570 0.435906380 0.647871660
0.619696110 0.358176550 0.646102020
0.622131340 0.271030090 0.269323390
0.607047080 0.222171290 0.354776630
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)
0.22362310 0.52531362 0.33986197
0.27561039 0.39514630 0.29103301
0.14539611 0.45407625 0.24112225
0.63731342 0.64087945 0.47267089
0.54496127 0.58564792 0.48139084
0.58662899 0.77759658 0.47265189
0.27759720 0.48836463 0.29810127
0.17694301 0.53379448 0.25887578
0.36903564 0.53755242 0.37393237
0.45614156 0.47089402 0.37203627
0.38327145 0.42031795 0.49879137
0.59916116 0.57744929 0.42579235
0.63427406 0.72713994 0.42793285
0.62738602 0.42397731 0.42127356
0.56256626 0.32251582 0.35091336
0.55738329 0.36849012 0.54587566
0.29016124 0.52142183 0.20024583
0.31749987 0.50870885 0.36906978
0.20144420 0.55971791 0.16464234
0.14158324 0.59489111 0.28580193
0.59427314 0.58506987 0.31620321
0.61680219 0.50181566 0.44895875
0.62991978 0.71632843 0.31741263
0.68179503 0.76859372 0.44359274
0.40318427 0.47431085 0.41640665
0.35427322 0.45826659 0.58391273
0.47278737 0.55479013 0.36973367
0.58208112 0.37187690 0.43952499
0.59272032 0.38728043 0.63269143
0.59752610 0.25993673 0.31354639
0.21202923 0.49669159 0.39835000
0.23147865 0.57613808 0.36405363
0.26463065 0.54152387 0.16951072
0.27045397 0.37216157 0.35687544
0.30732804 0.37610850 0.26427731
0.24883201 0.37803395 0.24634674
0.11887883 0.46027028 0.19107115
0.12986961 0.43633439 0.30332274
0.16780959 0.41427613 0.21751922
0.18293987 0.58273558 0.12138233
0.11320804 0.58255423 0.31190048
0.38530568 0.55746341 0.28422765
0.36791962 0.59629728 0.43514762
0.48207187 0.42163841 0.42673043
0.46034086 0.45461911 0.27675648
0.35189955 0.37119602 0.45839368
0.42288058 0.38614352 0.53779178
0.32265310 0.47466138 0.57302785
0.37024965 0.48858403 0.62796876
0.50065910 0.56687817 0.33528521
0.47769950 0.57582307 0.43084732
0.63238936 0.64195568 0.54553340
0.67106156 0.62196968 0.46034422
0.60692419 0.62710658 0.29364299
0.54148017 0.57354290 0.55201746
0.52801458 0.54360070 0.45051478
0.52704117 0.63159190 0.46453037
0.58586496 0.82805388 0.44325301
0.58867028 0.78313221 0.54559892
0.55454499 0.75347769 0.45748699
0.63791465 0.75378114 0.27951660
0.68215840 0.80359253 0.48822942
0.63891292 0.41900666 0.32450002
0.66656672 0.40371612 0.47609005
0.52074304 0.29063461 0.38375058
0.55432432 0.36552809 0.27140031
0.52039647 0.41792642 0.55287141
0.54015692 0.29910415 0.55766856
0.59915657 0.43590638 0.64787166
0.61969611 0.35817655 0.64610202
0.62213134 0.27103009 0.26932339
0.60704708 0.22217129 0.35477663
position of ions in cartesian coordinates (Angst):
6.70869300 10.50627240 5.09792955
8.26831170 7.90292600 4.36549515
4.36188330 9.08152500 3.61683375
19.11940260 12.81758900 7.09006335
16.34883810 11.71295840 7.22086260
17.59886970 15.55193160 7.08977835
8.32791600 9.76729260 4.47151905
5.30829030 10.67588960 3.88313670
11.07106920 10.75104840 5.60898555
13.68424680 9.41788040 5.58054405
11.49814350 8.40635900 7.48187055
17.97483480 11.54898580 6.38688525
19.02822180 14.54279880 6.41899275
18.82158060 8.47954620 6.31910340
16.87698780 6.45031640 5.26370040
16.72149870 7.36980240 8.18813490
8.70483720 10.42843660 3.00368745
9.52499610 10.17417700 5.53604670
6.04332600 11.19435820 2.46963510
4.24749720 11.89782220 4.28702895
17.82819420 11.70139740 4.74304815
18.50406570 10.03631320 6.73438125
18.89759340 14.32656860 4.76118945
20.45385090 15.37187440 6.65389110
12.09552810 9.48621700 6.24609975
10.62819660 9.16533180 8.75869095
14.18362110 11.09580260 5.54600505
17.46243360 7.43753800 6.59287485
17.78160960 7.74560860 9.49037145
17.92578300 5.19873460 4.70319585
6.36087690 9.93383180 5.97525000
6.94435950 11.52276160 5.46080445
7.93891950 10.83047740 2.54266080
8.11361910 7.44323140 5.35313160
9.21984120 7.52217000 3.96415965
7.46496030 7.56067900 3.69520110
3.56636490 9.20540560 2.86606725
3.89608830 8.72668780 4.54984110
5.03428770 8.28552260 3.26278830
5.48819610 11.65471160 1.82073495
3.39624120 11.65108460 4.67850720
11.55917040 11.14926820 4.26341475
11.03758860 11.92594560 6.52721430
14.46215610 8.43276820 6.40095645
13.81022580 9.09238220 4.15134720
10.55698650 7.42392040 6.87590520
12.68641740 7.72287040 8.06687670
9.67959300 9.49322760 8.59541775
11.10748950 9.77168060 9.41953140
15.01977300 11.33756340 5.02927815
14.33098500 11.51646140 6.46270980
18.97168080 12.83911360 8.18300100
20.13184680 12.43939360 6.90516330
18.20772570 12.54213160 4.40464485
16.24440510 11.47085800 8.28026190
15.84043740 10.87201400 6.75772170
15.81123510 12.63183800 6.96795555
17.57594880 16.56107760 6.64879515
17.66010840 15.66264420 8.18398380
16.63634970 15.06955380 6.86230485
19.13743950 15.07562280 4.19274900
20.46475200 16.07185060 7.32344130
19.16738760 8.38013320 4.86750030
19.99700160 8.07432240 7.14135075
15.62229120 5.81269220 5.75625870
16.62972960 7.31056180 4.07100465
15.61189410 8.35852840 8.29307115
16.20470760 5.98208300 8.36502840
17.97469710 8.71812760 9.71807490
18.59088330 7.16353100 9.69153030
18.66394020 5.42060180 4.03985085
18.21141240 4.44342580 5.32164945
--------------------------------------------------------------------------------------------------------
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 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2397
Maximum index for augmentation-charges 1424 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1454720E+04 (-0.4427838E+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 = 15602.22343228
-Hartree energ DENC = -21112.55958519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.96486149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01418373
eigenvalues EBANDS = -1105.74448240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1454.71999463 eV
energy without entropy = 1454.73417836 energy(sigma->0) = 1454.72472254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218695E+04 (-0.1143959E+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 = 15602.22343228
-Hartree energ DENC = -21112.55958519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.96486149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06713681
eigenvalues EBANDS = -2324.52049706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.02530051 eV
energy without entropy = 235.95816369 energy(sigma->0) = 236.00292157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5973629E+03 (-0.5940050E+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 = 15602.22343228
-Hartree energ DENC = -21112.55958519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.96486149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02364207
eigenvalues EBANDS = -2921.83990241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.33759958 eV
energy without entropy = -361.36124165 energy(sigma->0) = -361.34548027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7122108E+02 (-0.7093110E+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 = 15602.22343228
-Hartree energ DENC = -21112.55958519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.96486149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03539475
eigenvalues EBANDS = -2993.07273563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.55868012 eV
energy without entropy = -432.59407488 energy(sigma->0) = -432.57047837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584413E+01 (-0.1581563E+01)
number of electron 183.9999893 magnetization
augmentation part 8.2848608 magnetization
Broyden mixing:
rms(total) = 0.42765E+01 rms(broyden)= 0.42741E+01
rms(prec ) = 0.44359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21112.55958519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.96486149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03584171
eigenvalues EBANDS = -2994.65759510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.14309263 eV
energy without entropy = -434.17893434 energy(sigma->0) = -434.15503987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588265E+02 (-0.1479259E+02)
number of electron 183.9999916 magnetization
augmentation part 6.3884769 magnetization
Broyden mixing:
rms(total) = 0.20883E+01 rms(broyden)= 0.20876E+01
rms(prec ) = 0.21265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21540.76774690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.15744662
PAW double counting = 10163.36263351 -10017.88440570
entropy T*S EENTRO = 0.04006044
eigenvalues EBANDS = -2540.63356630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.26044047 eV
energy without entropy = -388.30050091 energy(sigma->0) = -388.27379395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3472933E+01 (-0.1300845E+01)
number of electron 183.9999919 magnetization
augmentation part 6.1029592 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01
rms(prec ) = 0.10669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
1.2909 1.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21684.34754562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.31448590
PAW double counting = 15127.75591088 -14983.01104796
entropy T*S EENTRO = 0.02903123
eigenvalues EBANDS = -2400.99347972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.78750741 eV
energy without entropy = -384.81653865 energy(sigma->0) = -384.79718449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1447812E+01 (-0.2140121E+00)
number of electron 183.9999917 magnetization
augmentation part 6.1949764 magnetization
Broyden mixing:
rms(total) = 0.42865E+00 rms(broyden)= 0.42859E+00
rms(prec ) = 0.44712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.2727 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21759.68126902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.30420365
PAW double counting = 17401.47593587 -17256.95812670
entropy T*S EENTRO = 0.04056020
eigenvalues EBANDS = -2327.98613690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33969503 eV
energy without entropy = -383.38025523 energy(sigma->0) = -383.35321510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5517811E+00 (-0.7538930E-01)
number of electron 183.9999918 magnetization
augmentation part 6.1658157 magnetization
Broyden mixing:
rms(total) = 0.13770E+00 rms(broyden)= 0.13752E+00
rms(prec ) = 0.15934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.2772 1.1255 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21842.88067327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40506823
PAW double counting = 19090.58084571 -18946.36896908
entropy T*S EENTRO = 0.05257008
eigenvalues EBANDS = -2248.04189343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78791390 eV
energy without entropy = -382.84048398 energy(sigma->0) = -382.80543726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4260938E-01 (-0.7670638E-01)
number of electron 183.9999918 magnetization
augmentation part 6.1613700 magnetization
Broyden mixing:
rms(total) = 0.84606E-01 rms(broyden)= 0.84408E-01
rms(prec ) = 0.10152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
2.3044 1.2304 0.9474 0.9474 0.6482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21860.27356961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81248207
PAW double counting = 19135.52334224 -18991.27990082
entropy T*S EENTRO = 0.03481505
eigenvalues EBANDS = -2231.02761132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74530452 eV
energy without entropy = -382.78011957 energy(sigma->0) = -382.75690954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3171840E-01 (-0.4929273E-02)
number of electron 183.9999918 magnetization
augmentation part 6.1573062 magnetization
Broyden mixing:
rms(total) = 0.80019E-01 rms(broyden)= 0.79941E-01
rms(prec ) = 0.95088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.1974 1.5614 1.0535 1.0535 0.6492 0.6492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21873.46771063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11065201
PAW double counting = 19178.97788980 -19034.70523538
entropy T*S EENTRO = 0.04626278
eigenvalues EBANDS = -2218.14058256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71358612 eV
energy without entropy = -382.75984890 energy(sigma->0) = -382.72900705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1288339E-01 (-0.2201927E-01)
number of electron 183.9999918 magnetization
augmentation part 6.1518779 magnetization
Broyden mixing:
rms(total) = 0.11355E+00 rms(broyden)= 0.11328E+00
rms(prec ) = 0.12922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
1.9643 1.9643 1.0413 1.0413 0.8691 0.8691 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21886.29577538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30740133
PAW double counting = 19148.25927738 -19003.94323330
entropy T*S EENTRO = 0.05337504
eigenvalues EBANDS = -2205.54688567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70070273 eV
energy without entropy = -382.75407777 energy(sigma->0) = -382.71849441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1681610E-01 (-0.1146051E-01)
number of electron 183.9999919 magnetization
augmentation part 6.1496930 magnetization
Broyden mixing:
rms(total) = 0.11377E+00 rms(broyden)= 0.11342E+00
rms(prec ) = 0.12772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
2.3074 2.3074 1.1264 1.1264 0.8791 0.5881 0.5881 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21897.71330618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48947987
PAW double counting = 19137.25630004 -18992.90964940
entropy T*S EENTRO = 0.05520595
eigenvalues EBANDS = -2194.32705479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68388663 eV
energy without entropy = -382.73909259 energy(sigma->0) = -382.70228862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2158165E-01 (-0.1465745E-01)
number of electron 183.9999918 magnetization
augmentation part 6.1535744 magnetization
Broyden mixing:
rms(total) = 0.35435E-01 rms(broyden)= 0.34887E-01
rms(prec ) = 0.45225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
2.5562 2.5562 1.1055 1.1055 0.7961 0.7961 0.5668 0.5668 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21910.61511982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68090739
PAW double counting = 19132.84800195 -18988.46646986
entropy T*S EENTRO = 0.05310765
eigenvalues EBANDS = -2181.62787018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66230498 eV
energy without entropy = -382.71541264 energy(sigma->0) = -382.68000754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5632675E-03 (-0.1170275E-02)
number of electron 183.9999918 magnetization
augmentation part 6.1518465 magnetization
Broyden mixing:
rms(total) = 0.19211E-01 rms(broyden)= 0.19185E-01
rms(prec ) = 0.28130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
2.7031 2.7031 1.1024 1.1024 0.9347 0.7458 0.7458 0.5777 0.5777 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21921.16821539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84033086
PAW double counting = 19126.10510336 -18981.70759819
entropy T*S EENTRO = 0.05029765
eigenvalues EBANDS = -2171.24679787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66174172 eV
energy without entropy = -382.71203936 energy(sigma->0) = -382.67850760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2998121E-02 (-0.6442676E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1497928 magnetization
Broyden mixing:
rms(total) = 0.18674E-01 rms(broyden)= 0.18649E-01
rms(prec ) = 0.25203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
3.2285 2.5096 1.1692 1.1692 1.0150 0.9106 0.9106 0.5627 0.5627 0.5754
0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21929.13293856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93836224
PAW double counting = 19117.83309940 -18973.42791650
entropy T*S EENTRO = 0.05077120
eigenvalues EBANDS = -2163.39125549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66473984 eV
energy without entropy = -382.71551104 energy(sigma->0) = -382.68166357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7214217E-02 (-0.2485432E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1490757 magnetization
Broyden mixing:
rms(total) = 0.12150E-01 rms(broyden)= 0.12138E-01
rms(prec ) = 0.17093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
3.8320 2.4937 1.9895 1.2413 0.9880 0.9429 0.9429 0.7530 0.7530 0.5561
0.5561 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21937.94098502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.02182012
PAW double counting = 19108.77865459 -18964.36715648
entropy T*S EENTRO = 0.05109311
eigenvalues EBANDS = -2154.68051824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67195405 eV
energy without entropy = -382.72304716 energy(sigma->0) = -382.68898509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1362548E-01 (-0.4478737E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1483344 magnetization
Broyden mixing:
rms(total) = 0.73647E-02 rms(broyden)= 0.73457E-02
rms(prec ) = 0.98516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
4.6888 2.5107 2.2583 1.2262 1.0024 1.0024 1.0456 1.0456 0.6893 0.6893
0.5511 0.5511 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21948.51145098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08651785
PAW double counting = 19094.37979873 -18949.96503122
entropy T*S EENTRO = 0.05055438
eigenvalues EBANDS = -2144.19110616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68557953 eV
energy without entropy = -382.73613391 energy(sigma->0) = -382.70243099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7672385E-02 (-0.2382459E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1485591 magnetization
Broyden mixing:
rms(total) = 0.93476E-02 rms(broyden)= 0.93343E-02
rms(prec ) = 0.10789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
5.0126 2.4228 2.4228 1.1548 1.1548 1.0962 1.0962 1.0124 0.7052 0.7052
0.6500 0.5467 0.5467 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21952.81133953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.10269948
PAW double counting = 19088.87239713 -18944.45504564
entropy T*S EENTRO = 0.05052825
eigenvalues EBANDS = -2139.91762947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69325192 eV
energy without entropy = -382.74378017 energy(sigma->0) = -382.71009467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4568553E-02 (-0.4485766E-04)
number of electron 183.9999918 magnetization
augmentation part 6.1484352 magnetization
Broyden mixing:
rms(total) = 0.48636E-02 rms(broyden)= 0.48529E-02
rms(prec ) = 0.58700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
5.8699 2.7448 2.3775 1.7843 1.2197 1.2197 0.9007 0.9007 0.8811 0.8811
0.7693 0.7693 0.5534 0.5534 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21954.17635893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.10713082
PAW double counting = 19093.60154196 -18949.18445634
entropy T*S EENTRO = 0.05062006
eigenvalues EBANDS = -2138.56143592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69782047 eV
energy without entropy = -382.74844053 energy(sigma->0) = -382.71469383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7760665E-02 (-0.4702287E-04)
number of electron 183.9999918 magnetization
augmentation part 6.1484269 magnetization
Broyden mixing:
rms(total) = 0.35691E-02 rms(broyden)= 0.35679E-02
rms(prec ) = 0.42077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
6.5704 3.0362 2.2858 2.2858 1.1690 1.1690 1.0193 1.0193 0.9208 0.8080
0.8080 0.7466 0.7466 0.5527 0.5527 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21955.99130430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09888476
PAW double counting = 19099.55106555 -18955.13280776
entropy T*S EENTRO = 0.05064150
eigenvalues EBANDS = -2136.74719876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70558114 eV
energy without entropy = -382.75622264 energy(sigma->0) = -382.72246164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3417018E-02 (-0.2255403E-04)
number of electron 183.9999918 magnetization
augmentation part 6.1485676 magnetization
Broyden mixing:
rms(total) = 0.48360E-02 rms(broyden)= 0.48202E-02
rms(prec ) = 0.54223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
7.0306 3.2848 2.3443 2.3443 1.3008 1.3008 1.0931 1.0931 0.9000 0.9000
0.8206 0.8206 0.7368 0.7368 0.5518 0.5518 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21956.61736837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09599263
PAW double counting = 19102.22541169 -18957.80686713
entropy T*S EENTRO = 0.05093726
eigenvalues EBANDS = -2136.12224210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70899815 eV
energy without entropy = -382.75993541 energy(sigma->0) = -382.72597724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2463875E-02 (-0.1300589E-04)
number of electron 183.9999918 magnetization
augmentation part 6.1483792 magnetization
Broyden mixing:
rms(total) = 0.21266E-02 rms(broyden)= 0.21233E-02
rms(prec ) = 0.24246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
7.3648 3.5933 2.2932 2.2932 1.9376 1.2527 1.0242 1.0242 0.9464 0.9464
0.8707 0.8707 0.7393 0.7393 0.5518 0.5518 0.2725 0.7129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21956.86731484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09111109
PAW double counting = 19102.63739464 -18958.21898262
entropy T*S EENTRO = 0.05078637
eigenvalues EBANDS = -2135.86959454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71146203 eV
energy without entropy = -382.76224840 energy(sigma->0) = -382.72839082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1243079E-02 (-0.7535753E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1482218 magnetization
Broyden mixing:
rms(total) = 0.13458E-02 rms(broyden)= 0.13368E-02
rms(prec ) = 0.15483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
7.5114 3.8024 2.2819 2.2819 1.9410 1.2869 1.0772 1.0772 0.9408 0.9408
0.9587 0.9587 0.8036 0.8036 0.7279 0.7279 0.5518 0.5518 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21957.02121785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08969520
PAW double counting = 19103.05396599 -18958.63582711
entropy T*S EENTRO = 0.05073713
eigenvalues EBANDS = -2135.71519634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71270511 eV
energy without entropy = -382.76344224 energy(sigma->0) = -382.72961749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6676255E-03 (-0.3036895E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1482499 magnetization
Broyden mixing:
rms(total) = 0.13300E-02 rms(broyden)= 0.13278E-02
rms(prec ) = 0.14869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
7.7655 4.3103 2.5211 2.5211 1.8803 1.5597 1.0900 1.0900 1.1004 1.1004
1.0066 0.2725 0.8552 0.8552 0.7297 0.7297 0.5518 0.5518 0.7322 0.7322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21957.06337503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08806417
PAW double counting = 19103.18468090 -18958.76660339
entropy T*S EENTRO = 0.05077458
eigenvalues EBANDS = -2135.67205184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71337273 eV
energy without entropy = -382.76414732 energy(sigma->0) = -382.73029760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6141265E-03 (-0.2673305E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1483385 magnetization
Broyden mixing:
rms(total) = 0.13238E-02 rms(broyden)= 0.13203E-02
rms(prec ) = 0.14452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
7.8731 4.3454 2.5417 2.5417 2.1956 1.4809 1.0112 1.0112 1.0961 1.0961
1.0515 0.2725 0.8189 0.8040 0.8040 0.5518 0.5518 0.7439 0.7439 0.7765
0.7765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21957.11434744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08658790
PAW double counting = 19102.78632192 -18958.36823720
entropy T*S EENTRO = 0.05086071
eigenvalues EBANDS = -2135.62031061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71398686 eV
energy without entropy = -382.76484757 energy(sigma->0) = -382.73094043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1352389E-03 (-0.3866237E-06)
number of electron 183.9999918 magnetization
augmentation part 6.1483082 magnetization
Broyden mixing:
rms(total) = 0.88276E-03 rms(broyden)= 0.88166E-03
rms(prec ) = 0.97087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
8.3300 5.0459 2.6828 2.6828 2.1780 1.7395 1.1361 1.1361 1.1247 1.1247
1.0782 1.0782 0.9157 0.9157 0.2725 0.7351 0.7351 0.5518 0.5518 0.8313
0.8313 0.7403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21957.14312079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08697847
PAW double counting = 19102.53484060 -18958.11685762
entropy T*S EENTRO = 0.05080004
eigenvalues EBANDS = -2135.59190067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71412210 eV
energy without entropy = -382.76492214 energy(sigma->0) = -382.73105545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2559590E-03 (-0.1407599E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1482563 magnetization
Broyden mixing:
rms(total) = 0.41633E-03 rms(broyden)= 0.41465E-03
rms(prec ) = 0.45331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
8.4372 5.3530 2.8648 2.6053 2.1743 2.1743 1.0748 1.0748 1.1777 1.1777
0.2725 0.9927 0.9927 0.9066 0.9066 0.7340 0.7340 0.5518 0.5518 0.8924
0.7807 0.7807 0.6846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21957.18680948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08710827
PAW double counting = 19102.29236166 -18957.87442896
entropy T*S EENTRO = 0.05078838
eigenvalues EBANDS = -2135.54853580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71437806 eV
energy without entropy = -382.76516644 energy(sigma->0) = -382.73130752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5712287E-04 (-0.2785204E-06)
number of electron 183.9999918 magnetization
augmentation part 6.1482564 magnetization
Broyden mixing:
rms(total) = 0.27877E-03 rms(broyden)= 0.27820E-03
rms(prec ) = 0.30410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6224
8.4523 5.4726 2.9173 2.4643 2.1970 2.1970 0.9761 0.9761 1.2309 0.2725
1.1155 1.1155 0.9598 0.9598 0.5518 0.5518 0.8371 0.8371 0.7346 0.7346
0.9740 0.7950 0.8078 0.8078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21957.19813193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08710486
PAW double counting = 19102.31940563 -18957.90139727
entropy T*S EENTRO = 0.05079420
eigenvalues EBANDS = -2135.53734855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71443518 eV
energy without entropy = -382.76522938 energy(sigma->0) = -382.73136658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1745431E-04 (-0.9275301E-07)
number of electron 183.9999918 magnetization
augmentation part 6.1482553 magnetization
Broyden mixing:
rms(total) = 0.20979E-03 rms(broyden)= 0.20961E-03
rms(prec ) = 0.23558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6444
8.4769 5.5077 2.9303 2.5132 2.2588 2.2588 1.5908 1.1850 1.1850 1.0853
1.0853 1.1503 1.1503 0.2725 0.5518 0.5518 0.8495 0.8495 0.7342 0.7342
0.9103 0.9103 0.8125 0.8125 0.7429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21957.19884165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08712489
PAW double counting = 19102.40462457 -18957.98661605
entropy T*S EENTRO = 0.05078584
eigenvalues EBANDS = -2135.53666811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71445264 eV
energy without entropy = -382.76523847 energy(sigma->0) = -382.73138125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5555771E-04 (-0.1909009E-06)
number of electron 183.9999918 magnetization
augmentation part 6.1482727 magnetization
Broyden mixing:
rms(total) = 0.15616E-03 rms(broyden)= 0.15604E-03
rms(prec ) = 0.17229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6725
8.5787 5.9671 3.0562 2.5911 2.5911 2.3662 1.9933 1.1330 1.1330 1.0319
1.0319 1.1032 1.1032 1.0356 1.0356 0.2725 0.8661 0.8661 0.5518 0.5518
0.7346 0.7346 0.8239 0.8239 0.7539 0.7539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21957.20321534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08699149
PAW double counting = 19102.35333786 -18957.93526604
entropy T*S EENTRO = 0.05077789
eigenvalues EBANDS = -2135.53227193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71450819 eV
energy without entropy = -382.76528608 energy(sigma->0) = -382.73143416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2329271E-04 (-0.9616896E-07)
number of electron 183.9999918 magnetization
augmentation part 6.1482824 magnetization
Broyden mixing:
rms(total) = 0.17830E-03 rms(broyden)= 0.17827E-03
rms(prec ) = 0.18812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6618
8.5857 6.0811 3.1898 2.6395 2.6395 2.4763 1.8280 1.1812 1.1812 1.0661
1.0661 1.1649 1.1649 1.0691 1.0691 0.2725 0.8873 0.8873 0.5518 0.5518
0.7343 0.7343 0.8386 0.8386 0.7224 0.7233 0.7233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21957.20703770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08693725
PAW double counting = 19102.38230028 -18957.96421282
entropy T*S EENTRO = 0.05078166
eigenvalues EBANDS = -2135.52843804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71453149 eV
energy without entropy = -382.76531315 energy(sigma->0) = -382.73145871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6487433E-05 (-0.2967732E-07)
number of electron 183.9999918 magnetization
augmentation part 6.1482824 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15602.22343228
-Hartree energ DENC = -21957.20948316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08697098
PAW double counting = 19102.39662410 -18957.97853133
entropy T*S EENTRO = 0.05078439
eigenvalues EBANDS = -2135.52604082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71453797 eV
energy without entropy = -382.76532236 energy(sigma->0) = -382.73146610
--------------------------------------------------------------------------------------------------------
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 -57.5430 2 -57.3824 3 -57.9384 4 -57.6392 5 -57.5031
6 -58.0523 7 -93.0161 8 -93.4877 9 -92.9880 10 -92.7522
11 -92.7115 12 -93.2034 13 -93.6181 14 -93.1588 15 -92.7997
16 -92.7540 17 -79.3205 18 -79.6403 19 -80.3982 20 -80.2150
21 -79.7344 22 -79.9165 23 -80.5477 24 -80.3135 25 -71.9565
26 -72.1467 27 -72.1777 28 -71.9175 29 -72.1319 30 -72.2732
31 -41.6595 32 -41.5657 33 -43.3682 34 -41.1780 35 -41.1355
36 -41.2387 37 -41.7365 38 -41.7717 39 -41.7049 40 -44.7237
41 -44.6634 42 -39.6725 43 -39.6861 44 -39.8990 45 -39.7897
46 -39.6626 47 -39.7708 48 -42.8639 49 -42.8855 50 -42.9339
51 -42.9367 52 -41.8350 53 -41.7887 54 -43.7039 55 -41.5721
56 -41.7329 57 -41.7328 58 -41.8382 59 -41.8680 60 -41.8150
61 -44.8625 62 -44.7601 63 -39.9398 64 -39.8558 65 -39.8281
66 -39.8064 67 -39.7302 68 -39.7775 69 -42.8909 70 -42.8938
71 -42.9989 72 -43.0150
E-fermi : -5.1512 XC(G=0): -1.0160 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1030 2.00000
2 -24.9756 2.00000
3 -24.5532 2.00000
4 -24.4196 2.00000
5 -24.3271 2.00000
6 -24.0067 2.00000
7 -23.8069 2.00000
8 -23.4742 2.00000
9 -20.6933 2.00000
10 -20.4858 2.00000
11 -20.3259 2.00000
12 -20.3015 2.00000
13 -19.5939 2.00000
14 -19.5343 2.00000
15 -17.4123 2.00000
16 -17.1935 2.00000
17 -16.9833 2.00000
18 -16.6611 2.00000
19 -16.5690 2.00000
20 -16.2341 2.00000
21 -13.7932 2.00000
22 -13.5591 2.00000
23 -13.4385 2.00000
24 -13.1946 2.00000
25 -12.8344 2.00000
26 -12.7480 2.00000
27 -12.6125 2.00000
28 -12.4807 2.00000
29 -12.3305 2.00000
30 -12.1039 2.00000
31 -11.7769 2.00000
32 -11.5696 2.00000
33 -11.4132 2.00000
34 -11.2960 2.00000
35 -11.2832 2.00000
36 -11.1089 2.00000
37 -10.6155 2.00000
38 -10.5376 2.00000
39 -10.3194 2.00000
40 -10.1808 2.00000
41 -10.1465 2.00000
42 -9.9089 2.00000
43 -9.8893 2.00000
44 -9.7602 2.00000
45 -9.7513 2.00000
46 -9.7039 2.00000
47 -9.6477 2.00000
48 -9.5331 2.00000
49 -9.4840 2.00000
50 -9.4406 2.00000
51 -9.3707 2.00000
52 -9.2751 2.00000
53 -9.1556 2.00000
54 -9.0542 2.00000
55 -9.0490 2.00000
56 -8.8917 2.00000
57 -8.8889 2.00000
58 -8.7036 2.00000
59 -8.6430 2.00000
60 -8.5996 2.00000
61 -8.5351 2.00000
62 -8.4561 2.00000
63 -8.2117 2.00000
64 -8.1799 2.00000
65 -8.1533 2.00000
66 -8.0233 2.00000
67 -7.9112 2.00000
68 -7.8800 2.00000
69 -7.8264 2.00000
70 -7.7557 2.00000
71 -7.5692 2.00000
72 -7.5139 2.00000
73 -7.4473 2.00000
74 -7.3291 2.00000
75 -7.2596 2.00000
76 -7.1390 2.00000
77 -7.0270 2.00000
78 -6.9845 2.00000
79 -6.9489 2.00000
80 -6.8713 2.00000
81 -6.8109 2.00000
82 -6.7399 2.00000
83 -6.6712 2.00000
84 -6.5002 2.00000
85 -6.1855 2.00000
86 -6.0524 2.00000
87 -5.8844 2.00000
88 -5.8187 2.00002
89 -5.3746 2.06679
90 -5.3495 2.04847
91 -5.3192 1.99919
92 -5.2820 1.88552
93 -0.8440 -0.00000
94 -0.7380 -0.00000
95 -0.4175 -0.00000
96 -0.2617 -0.00000
97 -0.1798 -0.00000
98 -0.1137 -0.00000
99 -0.0199 -0.00000
100 0.0233 -0.00000
101 0.1749 0.00000
102 0.2338 0.00000
103 0.2699 0.00000
104 0.3465 0.00000
105 0.3808 0.00000
106 0.4258 0.00000
107 0.5197 0.00000
108 0.5722 0.00000
109 0.5984 0.00000
110 0.6217 0.00000
111 0.6743 0.00000
112 0.6830 0.00000
113 0.7103 0.00000
114 0.7296 0.00000
115 0.7696 0.00000
116 0.8033 0.00000
117 0.8074 0.00000
118 0.8430 0.00000
119 0.8549 0.00000
120 0.8920 0.00000
121 0.9065 0.00000
122 0.9443 0.00000
123 0.9844 0.00000
124 1.0593 0.00000
125 1.0739 0.00000
126 1.0858 0.00000
127 1.1220 0.00000
128 1.1387 0.00000
129 1.1735 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.009
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.646 0.003
0.004 0.005 0.005 -0.002 8.430 -0.009 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.238 -3.065 0.100 0.203 -0.037 0.015 0.032 -0.006
-3.065 1.325 -0.075 -0.160 0.036 -0.008 -0.018 0.004
0.100 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4777.51715 4843.53444 5981.15911 738.30221 -485.32011 1168.45888
Hartree 6716.67397 6975.44995 8265.09813 646.72335 -411.57844 1127.21635
E(xc) -724.43269 -724.98442 -724.79609 0.25545 -0.31049 0.06702
Local -13481.76411-13808.57940-16218.02342 -1379.91456 874.92510 -2298.87216
n-local -65.64948 -62.28014 -63.48602 -1.28461 -0.26619 -2.48718
augment 10.79866 10.11299 10.00861 -0.27338 1.43742 0.02418
Kinetic 2750.76984 2744.24494 2728.92110 -2.06337 21.98379 7.80635
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3239098 -9.7388879 -8.3558340 1.7450988 0.8710777 2.2134516
in kB -0.5917214 -1.7337139 -1.4875031 0.3106620 0.1550690 0.3940380
external PRESSURE = -1.2709795 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.309E+02 -.107E+03 -.105E+03 0.295E+02 0.103E+03 -.118E+01 0.137E+01 0.330E+01 -.397E-05 -.223E-04 0.134E-03
0.654E+02 0.184E+03 0.286E+02 -.651E+02 -.181E+03 -.283E+02 -.309E+00 -.305E+01 -.271E+00 0.676E-04 -.918E-04 -.149E-04
0.160E+03 0.112E+03 0.250E+02 -.158E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.250E+00 -.133E-04 -.155E-04 0.507E-05
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0.395E+02 -.887E+02 -.122E+03 -.357E+02 0.891E+02 0.122E+03 -.372E+01 -.813E+00 0.517E+00 -.467E-04 0.710E-05 0.122E-03
0.487E+02 -.157E+03 -.625E+02 -.465E+02 0.155E+03 0.613E+02 -.216E+01 0.162E+01 0.123E+01 -.627E-04 -.951E-04 0.145E-03
0.930E+02 0.553E+02 -.276E+00 -.951E+02 -.571E+02 -.127E+01 0.210E+01 0.177E+01 0.154E+01 -.786E-04 -.111E-03 -.912E-04
0.123E+03 0.231E+02 -.215E+02 -.123E+03 -.260E+02 0.231E+02 0.131E+00 0.285E+01 -.166E+01 -.840E-04 0.380E-04 0.108E-03
-.529E+01 -.160E+03 0.257E+02 0.670E+01 0.162E+03 -.272E+02 -.150E+01 -.243E+01 0.144E+01 0.141E-03 0.238E-03 0.180E-04
-.306E+02 0.107E+03 0.771E+02 0.316E+02 -.107E+03 -.784E+02 -.829E+00 0.645E+00 0.121E+01 0.268E-03 0.225E-03 -.115E-03
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0.424E+02 0.112E+03 0.948E+02 -.442E+02 -.112E+03 -.965E+02 0.175E+01 0.497E+00 0.168E+01 -.533E-03 0.441E-03 0.808E-04
0.567E+02 0.123E+03 -.108E+03 -.582E+02 -.123E+03 0.110E+03 0.153E+01 0.542E-02 -.199E+01 0.215E-03 0.102E-03 0.699E-03
-.730E+02 -.650E+02 0.264E+03 0.109E+03 0.623E+02 -.275E+03 -.360E+02 0.265E+01 0.104E+02 0.148E-03 -.622E-04 -.144E-03
0.938E+02 -.559E+02 -.104E+03 -.101E+03 0.532E+02 0.122E+03 0.672E+01 0.280E+01 -.178E+02 0.514E-04 -.190E-04 0.456E-04
0.743E+02 -.112E+03 0.244E+03 -.405E+02 0.103E+03 -.242E+03 -.338E+02 0.864E+01 -.175E+01 0.516E-04 -.105E-03 -.170E-03
0.243E+03 -.228E+03 -.518E+02 -.227E+03 0.262E+03 0.432E+02 -.159E+02 -.332E+02 0.861E+01 0.824E-05 0.285E-04 0.176E-03
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-.318E+03 -.177E+03 -.269E+02 0.345E+03 0.163E+03 0.356E+01 -.264E+02 0.139E+02 0.233E+02 -.355E-06 -.151E-03 0.580E-04
0.197E+02 0.544E+02 -.160E+02 -.202E+02 -.551E+02 0.175E+02 0.348E+00 0.683E+00 -.157E+01 -.982E-04 -.417E-04 0.154E-03
0.108E+03 0.420E+02 -.210E+03 -.107E+03 -.571E+02 0.213E+03 -.112E+01 0.151E+02 -.305E+01 -.388E-04 -.785E-04 0.250E-03
0.626E+02 -.128E+03 0.999E+02 -.803E+02 0.130E+03 -.109E+03 0.172E+02 -.237E+01 0.902E+01 0.452E-04 0.187E-03 -.117E-03
-.613E+02 0.141E+03 0.208E+01 0.602E+02 -.142E+03 -.166E+01 0.106E+01 0.853E+00 -.466E+00 -.182E-04 0.161E-03 0.615E-03
-.833E+02 0.848E+02 -.218E+03 0.701E+02 -.901E+02 0.224E+03 0.132E+02 0.528E+01 -.571E+01 -.198E-03 0.272E-04 0.194E-03
-.807E+02 0.190E+03 0.104E+03 0.668E+02 -.191E+03 -.110E+03 0.138E+02 0.126E+01 0.599E+01 0.305E-03 0.307E-03 0.349E-03
0.458E+02 0.278E+02 -.719E+02 -.474E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.153E-05 0.115E-06 0.487E-04
0.111E+02 -.738E+02 -.428E+02 -.993E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.279E-05 -.751E-05 0.393E-04
0.473E+02 -.463E+02 0.778E+02 -.535E+02 0.497E+02 -.818E+02 0.615E+01 -.335E+01 0.394E+01 0.221E-04 -.794E-05 -.381E-04
0.285E+02 0.635E+02 -.495E+02 -.293E+02 -.658E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.182E-04 -.221E-04 0.152E-04
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0.512E+02 0.585E+02 0.413E+02 -.550E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.249E-04 -.233E-04 -.111E-04
0.732E+02 0.143E+02 0.469E+02 -.771E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 0.199E-04 -.509E-05 0.456E-05
0.581E+02 0.406E+02 -.475E+02 -.604E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.555E-05 0.128E-04 0.740E-05
0.447E+01 0.677E+02 0.278E+02 -.122E+01 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.220E-05 0.766E-05 -.743E-05
0.658E+02 -.601E+02 0.935E+02 -.704E+02 0.641E+02 -.991E+02 0.458E+01 -.400E+01 0.567E+01 -.123E-04 0.364E-05 -.631E-04
0.115E+03 0.250E+00 -.451E+02 -.122E+03 -.212E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 0.799E-04 0.250E-04 0.103E-05
-.709E+01 -.347E+02 0.504E+02 0.811E+01 0.356E+02 -.533E+02 -.106E+01 -.889E+00 0.288E+01 0.415E-04 0.255E-04 -.433E-04
0.123E+02 -.635E+02 -.283E+02 -.124E+02 0.659E+02 0.302E+02 0.665E-01 -.244E+01 -.189E+01 0.168E-04 0.195E-04 0.389E-04
-.470E+01 0.392E+02 -.997E+01 0.625E+01 -.411E+02 0.115E+02 -.156E+01 0.200E+01 -.167E+01 0.287E-04 -.356E-04 0.215E-04
-.217E+01 0.241E+02 0.602E+02 0.235E+01 -.251E+02 -.637E+02 -.299E+00 0.636E+00 0.312E+01 0.210E-04 0.466E-05 -.699E-04
0.292E+02 0.609E+02 -.239E+01 -.311E+02 -.630E+02 0.115E+01 0.195E+01 0.205E+01 0.126E+01 -.338E-05 -.121E-04 0.375E-04
-.125E+02 0.450E+02 -.347E+02 0.150E+02 -.465E+02 0.359E+02 -.246E+01 0.145E+01 -.123E+01 -.211E-04 0.564E-05 0.332E-04
0.885E+02 -.190E+02 -.273E+02 -.952E+02 0.212E+02 0.261E+02 0.676E+01 -.224E+01 0.112E+01 0.894E-04 -.312E-04 0.538E-04
-.167E+02 -.431E+02 -.806E+02 0.201E+02 0.474E+02 0.854E+02 -.338E+01 -.420E+01 -.475E+01 -.445E-04 -.486E-04 -.474E-04
-.389E+02 -.342E+02 0.655E+02 0.451E+02 0.361E+02 -.700E+02 -.601E+01 -.186E+01 0.382E+01 -.176E-03 -.270E-04 0.592E-04
0.144E+02 -.549E+02 -.611E+02 -.139E+02 0.581E+02 0.674E+02 -.101E+01 -.306E+01 -.644E+01 -.406E-04 -.587E-04 -.183E-03
-.232E+02 -.119E+02 -.868E+02 0.225E+02 0.120E+02 0.920E+02 0.676E+00 -.685E-01 -.524E+01 -.267E-04 -.126E-04 0.535E-04
-.974E+02 0.157E+02 -.758E+01 0.103E+03 -.175E+02 0.674E+01 -.497E+01 0.190E+01 0.869E+00 -.921E-05 -.174E-04 -.288E-05
-.394E+02 -.636E+02 0.773E+02 0.423E+02 0.703E+02 -.802E+02 -.303E+01 -.677E+01 0.295E+01 -.409E-04 -.779E-04 -.354E-04
0.123E+02 -.595E+01 -.867E+02 -.125E+02 0.496E+01 0.923E+02 0.633E+00 0.132E+01 -.528E+01 -.139E-04 -.915E-05 0.711E-04
0.233E+02 0.284E+02 -.285E+01 -.261E+02 -.330E+02 0.492E+00 0.260E+01 0.442E+01 0.232E+01 -.289E-04 -.240E-05 -.305E-05
0.385E+02 -.718E+02 -.983E+01 -.412E+02 0.766E+02 0.869E+01 0.264E+01 -.460E+01 0.124E+01 -.253E-04 -.278E-05 0.141E-04
0.101E+02 -.831E+02 0.142E+02 -.103E+02 0.880E+02 -.163E+02 0.173E+00 -.493E+01 0.213E+01 -.153E-04 -.899E-04 0.512E-04
0.295E+01 -.371E+02 -.737E+02 -.272E+01 0.377E+02 0.791E+02 -.226E+00 -.560E+00 -.532E+01 -.166E-04 -.280E-04 0.167E-04
0.609E+02 -.176E+02 -.466E-01 -.657E+02 0.153E+02 -.106E+01 0.475E+01 0.232E+01 0.110E+01 0.229E-04 -.826E-05 0.331E-04
-.369E+02 -.899E+02 0.873E+02 0.389E+02 0.962E+02 -.924E+02 -.204E+01 -.628E+01 0.503E+01 -.233E-04 -.827E-04 -.342E-04
-.388E+02 -.909E+02 -.711E+02 0.392E+02 0.970E+02 0.768E+02 -.343E+00 -.605E+01 -.570E+01 -.712E-05 -.698E-04 -.324E-05
-.497E+02 0.158E+02 0.524E+02 0.505E+02 -.159E+02 -.554E+02 -.724E+00 0.161E+00 0.298E+01 0.227E-04 0.305E-04 -.182E-04
-.744E+02 0.263E+02 -.192E+02 0.768E+02 -.271E+02 0.209E+02 -.244E+01 0.843E+00 -.171E+01 -.225E-04 -.221E-04 0.486E-04
0.351E+02 0.484E+02 0.189E+01 -.377E+02 -.497E+02 -.907E+00 0.263E+01 0.133E+01 -.982E+00 -.898E-04 0.406E-04 0.437E-04
0.428E+01 0.381E+01 0.556E+02 -.482E+01 -.204E+01 -.581E+02 0.542E+00 -.178E+01 0.248E+01 -.558E-04 0.934E-04 -.964E-05
0.292E+02 0.513E+00 -.334E+02 -.315E+02 0.151E+01 0.337E+02 0.233E+01 -.202E+01 -.216E+00 0.766E-04 -.196E-04 0.770E-04
0.153E+02 0.607E+02 -.262E+02 -.164E+02 -.635E+02 0.266E+02 0.110E+01 0.286E+01 -.397E+00 0.511E-04 0.833E-04 0.413E-04
-.315E+02 -.571E+02 -.572E+02 0.328E+02 0.640E+02 0.588E+02 -.129E+01 -.685E+01 -.169E+01 -.625E-04 -.204E-03 -.402E-04
-.784E+02 0.583E+02 -.461E+02 0.841E+02 -.624E+02 0.476E+02 -.566E+01 0.415E+01 -.150E+01 -.188E-03 0.143E-03 -.575E-04
-.720E+02 0.126E+02 0.656E+02 0.772E+02 -.111E+02 -.704E+02 -.515E+01 -.154E+01 0.478E+01 0.304E-03 0.145E-03 -.221E-03
-.367E+02 0.845E+02 -.325E+02 0.386E+02 -.900E+02 0.369E+02 -.195E+01 0.539E+01 -.432E+01 0.117E-03 -.234E-03 0.287E-03
-----------------------------------------------------------------------------------------------
0.344E+02 -.549E+02 -.324E+02 -.291E-12 0.213E-12 -.590E-12 -.344E+02 0.549E+02 0.324E+02 -.298E-03 -.196E-03 0.230E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.70869 10.50627 5.09793 0.002112 0.000034 -0.001481
8.26831 7.90293 4.36550 -0.000923 0.000748 0.001586
4.36188 9.08152 3.61683 0.001273 0.000786 -0.001670
19.11940 12.81759 7.09006 0.365023 0.158602 0.017402
16.34884 11.71296 7.22086 0.001449 -0.367899 0.221762
17.59887 15.55193 7.08978 0.009479 -0.019416 -0.003337
8.32792 9.76729 4.47152 -0.008862 0.000087 -0.003008
5.30829 10.67589 3.88314 0.007669 -0.003380 0.003025
11.07107 10.75105 5.60899 -0.091616 0.062791 -0.015968
13.68425 9.41788 5.58054 0.132163 0.596913 -0.145300
11.49814 8.40636 7.48187 -0.103863 -0.113976 0.126396
17.97483 11.54899 6.38689 0.143618 0.092917 0.269696
19.02822 14.54280 6.41899 0.043082 0.110964 -0.043106
18.82158 8.47955 6.31910 0.026731 -0.127282 -0.010218
16.87699 6.45032 5.26370 -0.011255 0.032712 0.002764
16.72150 7.36980 8.18813 0.087236 -0.014663 0.097134
8.70484 10.42844 3.00369 -0.006405 -0.012654 -0.007670
9.52500 10.17418 5.53605 -0.046990 0.018588 0.000522
6.04333 11.19436 2.46964 -0.001730 0.011660 0.000882
4.24750 11.89782 4.28703 -0.002967 -0.001397 0.003655
17.82819 11.70140 4.74305 -0.042732 0.038768 0.115827
18.50407 10.03631 6.73438 0.129707 -0.011058 -0.011290
18.89759 14.32657 4.76119 0.012226 -0.017084 0.004814
20.45385 15.37187 6.65389 0.019458 0.030351 -0.016856
12.09553 9.48622 6.24610 -0.159493 -0.085700 -0.103818
10.62820 9.16533 8.75869 -0.023069 -0.000143 0.038496
14.18362 11.09580 5.54601 -0.547110 -0.387146 0.210538
17.46243 7.43754 6.59287 -0.012208 0.004151 -0.038596
17.78161 7.74561 9.49037 0.015721 0.003508 -0.000091
17.92578 5.19873 4.70320 -0.003469 -0.008894 -0.010467
6.36088 9.93383 5.97525 -0.000501 0.001855 -0.003111
6.94436 11.52276 5.46080 0.000257 0.000403 -0.004333
7.93892 10.83048 2.54266 -0.001680 0.000469 -0.003794
8.11362 7.44323 5.35313 -0.002166 -0.004243 0.003325
9.21984 7.52217 3.96416 -0.000611 -0.003061 0.001027
7.46496 7.56068 3.69520 0.001625 0.004333 0.001571
3.56636 9.20541 2.86607 -0.000387 0.001420 -0.000519
3.89609 8.72669 4.54984 -0.001173 0.004039 -0.002103
5.03429 8.28552 3.26279 -0.003393 -0.003274 -0.000898
5.48820 11.65471 1.82073 -0.005368 0.003950 -0.000485
3.39624 11.65108 4.67851 -0.004544 -0.009930 0.005856
11.55917 11.14927 4.26341 -0.036743 -0.022580 -0.035327
11.03759 11.92595 6.52721 0.014767 0.003622 0.010318
14.46216 8.43277 6.40096 -0.012602 0.124936 -0.101010
13.81023 9.09238 4.15135 -0.122919 -0.394181 -0.366912
10.55699 7.42392 6.87591 -0.025159 -0.046048 0.013134
12.68642 7.72287 8.06688 0.001596 -0.000404 -0.009552
9.67959 9.49323 8.59542 -0.020097 0.001005 -0.003196
11.10749 9.77168 9.41953 0.005970 0.012082 0.018757
15.01977 11.33756 5.02928 0.177740 0.012555 -0.640689
14.33098 11.51646 6.46271 -0.593612 0.070141 -0.086559
18.97168 12.83911 8.18300 0.033672 -0.021368 -0.022622
20.13185 12.43939 6.90516 0.361668 0.093877 0.031579
18.20773 12.54213 4.40464 -0.067687 -0.011401 -0.009550
16.24441 11.47086 8.28026 0.451461 0.324321 0.365265
15.84044 10.87201 6.75772 -0.159863 -0.235086 -0.034763
15.81124 12.63184 6.96796 0.006059 0.148877 0.099707
17.57595 16.56108 6.64880 0.010788 -0.021852 0.001825
17.66011 15.66264 8.18398 0.002590 0.000853 -0.002068
16.63635 15.06955 6.86230 -0.002117 0.003925 0.001117
19.13744 15.07562 4.19275 -0.004209 -0.006414 -0.004349
20.46475 16.07185 7.32344 0.001705 0.023292 0.008821
19.16739 8.38013 4.86750 -0.000222 0.004995 0.004102
19.99700 8.07432 7.14135 0.014580 0.002312 0.003792
15.62229 5.81269 5.75626 0.008489 -0.002692 -0.000509
16.62973 7.31056 4.07100 0.001706 -0.008527 0.013480
15.61189 8.35853 8.29307 0.020768 0.007887 0.063141
16.20471 5.98208 8.36503 -0.003066 -0.006598 -0.008822
17.97470 8.71813 9.71807 -0.002785 -0.031749 -0.005342
18.59088 7.16353 9.69153 0.008251 0.006624 0.009357
18.66394 5.42060 4.03985 0.008466 -0.001291 -0.012039
18.21141 4.44343 5.32165 0.004495 -0.019960 0.000756
-----------------------------------------------------------------------------------
total drift: -0.007955 -0.024762 -0.029923
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7145379739 eV
energy without entropy= -382.7653223636 energy(sigma->0) = -382.73146610
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.674 1.510 0.014 2.197
5 0.678 1.537 0.018 2.234
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.679 0.961 0.266 1.906
10 0.683 0.995 0.238 1.916
11 0.680 0.987 0.240 1.906
12 0.668 0.983 0.352 2.003
13 0.672 0.960 0.319 1.952
14 0.674 0.967 0.276 1.917
15 0.679 0.980 0.236 1.896
16 0.680 0.981 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.946 0.010 4.200
22 1.234 2.982 0.005 4.221
23 1.241 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.207 0.006 3.187
26 0.963 2.238 0.014 3.215
27 0.980 2.216 0.016 3.212
28 0.974 2.196 0.006 3.176
29 0.961 2.240 0.014 3.216
30 0.964 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.154 0.001 0.000 0.155
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.163 0.004 0.000 0.168
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.147 0.006 0.000 0.154
55 0.162 0.002 0.000 0.165
56 0.165 0.003 0.000 0.168
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.15 55.87 3.06 92.08
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 728.024
User time (sec): 658.609
System time (sec): 69.415
Elapsed time (sec): 729.741
Maximum memory used (kb): 1305268.
Average memory used (kb): N/A
Minor page faults: 397241
Major page faults: 0
Voluntary context switches: 12127