./iterations/neb0_image09_iter27_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 03:49:42
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 0.341- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.641 0.643 0.472- 53 1.10 52 1.10 13 1.85 12 1.86
5 0.547 0.585 0.488- 56 1.11 57 1.12 55 1.12 12 1.84
6 0.586 0.777 0.472- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.178 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.49 43 1.50 18 1.64 25 1.75
10 0.455 0.472 0.368- 44 1.51 45 1.52 27 1.72 25 1.75
11 0.383 0.419 0.501- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.601 0.579 0.429- 22 1.64 21 1.67 5 1.84 4 1.86
13 0.634 0.728 0.426- 24 1.66 23 1.67 4 1.85 6 1.87
14 0.627 0.423 0.420- 64 1.49 63 1.49 22 1.66 28 1.73
15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.291 0.521 0.201- 33 0.98 7 1.65
18 0.317 0.509 0.370- 9 1.64 7 1.65
19 0.202 0.560 0.166- 40 0.97 8 1.68
20 0.142 0.595 0.287- 41 0.97 8 1.67
21 0.593 0.586 0.319- 54 0.99 12 1.67
22 0.618 0.502 0.448- 12 1.64 14 1.66
23 0.630 0.716 0.316- 61 0.97 13 1.67
24 0.682 0.770 0.442- 62 0.97 13 1.66
25 0.402 0.473 0.416- 10 1.75 9 1.75 11 1.76
26 0.355 0.458 0.586- 48 1.02 49 1.02 11 1.72
27 0.468 0.556 0.361- 50 1.01 51 1.02 10 1.72
28 0.581 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.593 0.387 0.632- 69 1.02 70 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.358- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.192- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.114 0.582 0.313- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.369 0.596 0.436- 9 1.50
44 0.482 0.425 0.425- 10 1.51
45 0.460 0.449 0.272- 10 1.52
46 0.352 0.370 0.460- 11 1.49
47 0.423 0.386 0.539- 11 1.49
48 0.323 0.475 0.574- 26 1.02
49 0.371 0.489 0.629- 26 1.02
50 0.497 0.565 0.330- 27 1.01
51 0.466 0.578 0.422- 27 1.02
52 0.632 0.642 0.544- 4 1.10
53 0.675 0.624 0.460- 4 1.10
54 0.606 0.627 0.293- 21 0.99
55 0.546 0.579 0.562- 5 1.12
56 0.534 0.539 0.457- 5 1.11
57 0.528 0.630 0.467- 5 1.12
58 0.585 0.828 0.442- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.637 0.754 0.278- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.638 0.419 0.324- 14 1.49
64 0.666 0.404 0.475- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.554- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.268- 30 1.02
72 0.606 0.222 0.354- 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)
0.224126540 0.525235460 0.340651850
0.276151260 0.395058500 0.291971610
0.145933360 0.453979630 0.241934070
0.640535920 0.642939260 0.472081180
0.547340010 0.584752790 0.488265500
0.586148420 0.777486200 0.471762320
0.277992340 0.488245680 0.298818260
0.177504510 0.533705640 0.259761330
0.368761090 0.537694400 0.374269560
0.455351610 0.472307160 0.367921050
0.383169160 0.419040950 0.500662540
0.601044080 0.578914650 0.429366760
0.634278330 0.728434910 0.426488520
0.627190280 0.423060330 0.420150430
0.561976580 0.322587210 0.350006620
0.557063310 0.368371450 0.545452120
0.290624820 0.521073100 0.200912900
0.317404870 0.509087120 0.370215170
0.201974730 0.559835740 0.165577270
0.142085570 0.594706040 0.286777800
0.593053860 0.585679930 0.319422480
0.617693020 0.501908220 0.447813280
0.629528580 0.716313090 0.316428920
0.681583780 0.769670170 0.442294400
0.402196120 0.472926930 0.415605990
0.354539920 0.458106540 0.585685260
0.467948140 0.555798390 0.361181020
0.581497010 0.371996250 0.438884250
0.592514830 0.387240970 0.631827500
0.596974480 0.259947950 0.312527030
0.212564970 0.496611690 0.399150710
0.232040000 0.576040670 0.364814310
0.265146240 0.541438630 0.170264180
0.270972140 0.371994540 0.357777420
0.307856320 0.375958910 0.265202150
0.249377890 0.377987430 0.247252280
0.119411570 0.460203710 0.191919080
0.130393940 0.436302620 0.304165220
0.168313230 0.414119660 0.218377690
0.183402420 0.582714160 0.122240090
0.113709010 0.582275130 0.312908860
0.385176770 0.557058330 0.284382150
0.368604350 0.596355580 0.436263710
0.482139540 0.424812210 0.424530410
0.459672440 0.448602370 0.271703920
0.352027990 0.370114000 0.459771100
0.423423320 0.385951160 0.538629220
0.322929120 0.474631860 0.573955230
0.370810300 0.488720070 0.629283680
0.496943370 0.565299680 0.329517660
0.466069070 0.578025720 0.421985480
0.632492180 0.641893510 0.543931150
0.674525840 0.623894010 0.460299680
0.605589240 0.626934120 0.292881820
0.546023390 0.578520140 0.562138650
0.534062290 0.538814980 0.456751580
0.528292600 0.630008950 0.467285360
0.585419290 0.827894740 0.442362730
0.588171370 0.783217090 0.544650300
0.554000810 0.753601840 0.456617540
0.637318230 0.753790650 0.278422960
0.681669170 0.804139110 0.487521610
0.638392180 0.419020530 0.323521480
0.666247370 0.403644880 0.475400200
0.520290570 0.290686530 0.382922490
0.553805410 0.365618020 0.270762740
0.520276450 0.418006580 0.553724810
0.539647930 0.299051120 0.556841560
0.598631920 0.435947130 0.647206400
0.619556310 0.358138020 0.645722210
0.621600790 0.271083270 0.268315700
0.606493990 0.222075010 0.353715610
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)
0.22412654 0.52523546 0.34065185
0.27615126 0.39505850 0.29197161
0.14593336 0.45397963 0.24193407
0.64053592 0.64293926 0.47208118
0.54734001 0.58475279 0.48826550
0.58614842 0.77748620 0.47176232
0.27799234 0.48824568 0.29881826
0.17750451 0.53370564 0.25976133
0.36876109 0.53769440 0.37426956
0.45535161 0.47230716 0.36792105
0.38316916 0.41904095 0.50066254
0.60104408 0.57891465 0.42936676
0.63427833 0.72843491 0.42648852
0.62719028 0.42306033 0.42015043
0.56197658 0.32258721 0.35000662
0.55706331 0.36837145 0.54545212
0.29062482 0.52107310 0.20091290
0.31740487 0.50908712 0.37021517
0.20197473 0.55983574 0.16557727
0.14208557 0.59470604 0.28677780
0.59305386 0.58567993 0.31942248
0.61769302 0.50190822 0.44781328
0.62952858 0.71631309 0.31642892
0.68158378 0.76967017 0.44229440
0.40219612 0.47292693 0.41560599
0.35453992 0.45810654 0.58568526
0.46794814 0.55579839 0.36118102
0.58149701 0.37199625 0.43888425
0.59251483 0.38724097 0.63182750
0.59697448 0.25994795 0.31252703
0.21256497 0.49661169 0.39915071
0.23204000 0.57604067 0.36481431
0.26514624 0.54143863 0.17026418
0.27097214 0.37199454 0.35777742
0.30785632 0.37595891 0.26520215
0.24937789 0.37798743 0.24725228
0.11941157 0.46020371 0.19191908
0.13039394 0.43630262 0.30416522
0.16831323 0.41411966 0.21837769
0.18340242 0.58271416 0.12224009
0.11370901 0.58227513 0.31290886
0.38517677 0.55705833 0.28438215
0.36860435 0.59635558 0.43626371
0.48213954 0.42481221 0.42453041
0.45967244 0.44860237 0.27170392
0.35202799 0.37011400 0.45977110
0.42342332 0.38595116 0.53862922
0.32292912 0.47463186 0.57395523
0.37081030 0.48872007 0.62928368
0.49694337 0.56529968 0.32951766
0.46606907 0.57802572 0.42198548
0.63249218 0.64189351 0.54393115
0.67452584 0.62389401 0.46029968
0.60558924 0.62693412 0.29288182
0.54602339 0.57852014 0.56213865
0.53406229 0.53881498 0.45675158
0.52829260 0.63000895 0.46728536
0.58541929 0.82789474 0.44236273
0.58817137 0.78321709 0.54465030
0.55400081 0.75360184 0.45661754
0.63731823 0.75379065 0.27842296
0.68166917 0.80413911 0.48752161
0.63839218 0.41902053 0.32352148
0.66624737 0.40364488 0.47540020
0.52029057 0.29068653 0.38292249
0.55380541 0.36561802 0.27076274
0.52027645 0.41800658 0.55372481
0.53964793 0.29905112 0.55684156
0.59863192 0.43594713 0.64720640
0.61955631 0.35813802 0.64572221
0.62160079 0.27108327 0.26831570
0.60649399 0.22207501 0.35371561
position of ions in cartesian coordinates (Angst):
6.72379620 10.50470920 5.10977775
8.28453780 7.90117000 4.37957415
4.37800080 9.07959260 3.62901105
19.21607760 12.85878520 7.08121770
16.42020030 11.69505580 7.32398250
17.58445260 15.54972400 7.07643480
8.33977020 9.76491360 4.48227390
5.32513530 10.67411280 3.89641995
11.06283270 10.75388800 5.61404340
13.66054830 9.44614320 5.51881575
11.49507480 8.38081900 7.50993810
18.03132240 11.57829300 6.44050140
19.02834990 14.56869820 6.39732780
18.81570840 8.46120660 6.30225645
16.85929740 6.45174420 5.25009930
16.71189930 7.36742900 8.18178180
8.71874460 10.42146200 3.01369350
9.52214610 10.18174240 5.55322755
6.05924190 11.19671480 2.48365905
4.26256710 11.89412080 4.30166700
17.79161580 11.71359860 4.79133720
18.53079060 10.03816440 6.71719920
18.88585740 14.32626180 4.74643380
20.44751340 15.39340340 6.63441600
12.06588360 9.45853860 6.23408985
10.63619760 9.16213080 8.78527890
14.03844420 11.11596780 5.41771530
17.44491030 7.43992500 6.58326375
17.77544490 7.74481940 9.47741250
17.90923440 5.19895900 4.68790545
6.37694910 9.93223380 5.98726065
6.96120000 11.52081340 5.47221465
7.95438720 10.82877260 2.55396270
8.12916420 7.43989080 5.36666130
9.23568960 7.51917820 3.97803225
7.48133670 7.55974860 3.70878420
3.58234710 9.20407420 2.87878620
3.91181820 8.72605240 4.56247830
5.04939690 8.28239320 3.27566535
5.50207260 11.65428320 1.83360135
3.41127030 11.64550260 4.69363290
11.55530310 11.14116660 4.26573225
11.05813050 11.92711160 6.54395565
14.46418620 8.49624420 6.36795615
13.79017320 8.97204740 4.07555880
10.56083970 7.40228000 6.89656650
12.70269960 7.71902320 8.07943830
9.68787360 9.49263720 8.60932845
11.12430900 9.77440140 9.43925520
14.90830110 11.30599360 4.94276490
13.98207210 11.56051440 6.32978220
18.97476540 12.83787020 8.15896725
20.23577520 12.47788020 6.90449520
18.16767720 12.53868240 4.39322730
16.38070170 11.57040280 8.43207975
16.02186870 10.77629960 6.85127370
15.84877800 12.60017900 7.00928040
17.56257870 16.55789480 6.63544095
17.64514110 15.66434180 8.16975450
16.62002430 15.07203680 6.84926310
19.11954690 15.07581300 4.17634440
20.45007510 16.08278220 7.31282415
19.15176540 8.38041060 4.85282220
19.98742110 8.07289760 7.13100300
15.60871710 5.81373060 5.74383735
16.61416230 7.31236040 4.06144110
15.60829350 8.36013160 8.30587215
16.18943790 5.98102240 8.35262340
17.95895760 8.71894260 9.70809600
18.58668930 7.16276040 9.68583315
18.64802370 5.42166540 4.02473550
18.19481970 4.44150020 5.30573415
--------------------------------------------------------------------------------------------------------
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 563063. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8031. 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 2424
Maximum index for augmentation-charges 1420 (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) : 0.1450308E+04 (-0.4425115E+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 = 15537.75147683
-Hartree energ DENC = -21053.66206511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49939467
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01536243
eigenvalues EBANDS = -1104.14606401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.30805700 eV
energy without entropy = 1450.29269457 energy(sigma->0) = 1450.30293619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220128E+04 (-0.1145767E+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 = 15537.75147683
-Hartree energ DENC = -21053.66206511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49939467
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00801279
eigenvalues EBANDS = -2324.26674345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.18002792 eV
energy without entropy = 230.17201513 energy(sigma->0) = 230.17735699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5919737E+03 (-0.5874367E+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 = 15537.75147683
-Hartree energ DENC = -21053.66206511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49939467
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02644450
eigenvalues EBANDS = -2916.25889779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.79369471 eV
energy without entropy = -361.82013921 energy(sigma->0) = -361.80250954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7065429E+02 (-0.7039263E+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 = 15537.75147683
-Hartree energ DENC = -21053.66206511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49939467
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01979214
eigenvalues EBANDS = -2986.90653275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.44798204 eV
energy without entropy = -432.46777418 energy(sigma->0) = -432.45457942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1599271E+01 (-0.1596244E+01)
number of electron 183.9999935 magnetization
augmentation part 8.2744705 magnetization
Broyden mixing:
rms(total) = 0.42623E+01 rms(broyden)= 0.42599E+01
rms(prec ) = 0.44218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21053.66206511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49939467
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02002806
eigenvalues EBANDS = -2988.50603954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.04725291 eV
energy without entropy = -434.06728097 energy(sigma->0) = -434.05392893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4565231E+02 (-0.1484696E+02)
number of electron 183.9999949 magnetization
augmentation part 6.3750671 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21481.55793309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.65835588
PAW double counting = 10137.77849485 -9992.28522253
entropy T*S EENTRO = 0.03503828
eigenvalues EBANDS = -2535.01685743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.39494161 eV
energy without entropy = -388.42997989 energy(sigma->0) = -388.40662104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3416851E+01 (-0.1257176E+01)
number of electron 183.9999951 magnetization
augmentation part 6.0920617 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21623.70706986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.72721365
PAW double counting = 15049.36189729 -14904.58410338
entropy T*S EENTRO = 0.02978872
eigenvalues EBANDS = -2396.79899951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.97809067 eV
energy without entropy = -385.00787939 energy(sigma->0) = -384.98802024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1446611E+01 (-0.2106860E+00)
number of electron 183.9999950 magnetization
augmentation part 6.1820901 magnetization
Broyden mixing:
rms(total) = 0.43064E+00 rms(broyden)= 0.43058E+00
rms(prec ) = 0.45033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2573 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21698.69984873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.71794241
PAW double counting = 17303.03187176 -17158.47591222
entropy T*S EENTRO = 0.03894808
eigenvalues EBANDS = -2324.13766359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53147986 eV
energy without entropy = -383.57042794 energy(sigma->0) = -383.54446256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5539427E+00 (-0.9350541E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1602243 magnetization
Broyden mixing:
rms(total) = 0.10529E+00 rms(broyden)= 0.10515E+00
rms(prec ) = 0.12541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
2.3267 1.0587 1.0587 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21781.84829303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.74184198
PAW double counting = 18954.41192757 -18810.14877297
entropy T*S EENTRO = 0.03694402
eigenvalues EBANDS = -2244.16436718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97753718 eV
energy without entropy = -383.01448120 energy(sigma->0) = -382.98985186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7260149E-01 (-0.1218798E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1493541 magnetization
Broyden mixing:
rms(total) = 0.93939E-01 rms(broyden)= 0.93888E-01
rms(prec ) = 0.11085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
2.2891 1.1779 0.9610 0.9509 0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21803.07308099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37009106
PAW double counting = 19072.82322555 -18928.54544173
entropy T*S EENTRO = 0.05657738
eigenvalues EBANDS = -2223.52948940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90493570 eV
energy without entropy = -382.96151308 energy(sigma->0) = -382.92379482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1017101E-01 (-0.1761094E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1429258 magnetization
Broyden mixing:
rms(total) = 0.10538E+00 rms(broyden)= 0.10513E+00
rms(prec ) = 0.12191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
2.1786 1.6385 1.0616 1.0616 0.6452 0.6452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21815.04269149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54565609
PAW double counting = 19059.27896606 -18914.95099321
entropy T*S EENTRO = 0.04562386
eigenvalues EBANDS = -2211.76450843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89476469 eV
energy without entropy = -382.94038855 energy(sigma->0) = -382.90997264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3891717E-01 (-0.6869315E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1442644 magnetization
Broyden mixing:
rms(total) = 0.46672E-01 rms(broyden)= 0.46519E-01
rms(prec ) = 0.61446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
2.1642 2.1642 1.1012 1.1012 0.7494 0.5851 0.5851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21828.28681186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75367594
PAW double counting = 19044.61722322 -18900.24646721
entropy T*S EENTRO = 0.04921802
eigenvalues EBANDS = -2198.73586805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85584752 eV
energy without entropy = -382.90506553 energy(sigma->0) = -382.87225352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1122529E-01 (-0.3435191E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1421722 magnetization
Broyden mixing:
rms(total) = 0.39715E-01 rms(broyden)= 0.39654E-01
rms(prec ) = 0.51637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
2.6000 2.6000 1.1102 1.1102 0.9657 0.6502 0.6502 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21842.86693390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98995533
PAW double counting = 19041.62228264 -18897.21600545
entropy T*S EENTRO = 0.04944869
eigenvalues EBANDS = -2184.41655196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84462223 eV
energy without entropy = -382.89407091 energy(sigma->0) = -382.86110512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9232111E-02 (-0.1227571E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1406673 magnetization
Broyden mixing:
rms(total) = 0.29770E-01 rms(broyden)= 0.29759E-01
rms(prec ) = 0.37630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
2.8091 2.6329 1.1133 1.1133 0.9376 0.7846 0.7846 0.6026 0.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21861.04219903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27251745
PAW double counting = 19032.92728397 -18888.48749972
entropy T*S EENTRO = 0.05058157
eigenvalues EBANDS = -2166.54925679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83539012 eV
energy without entropy = -382.88597169 energy(sigma->0) = -382.85225064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5037684E-02 (-0.8438146E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1378388 magnetization
Broyden mixing:
rms(total) = 0.19295E-01 rms(broyden)= 0.19284E-01
rms(prec ) = 0.25617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
3.2516 2.5499 1.2555 1.2555 0.9591 0.9591 0.9432 0.6564 0.6564 0.5069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21871.37634667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38419099
PAW double counting = 19016.33269712 -18871.88602350
entropy T*S EENTRO = 0.05023573
eigenvalues EBANDS = -2156.33836390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84042780 eV
energy without entropy = -382.89066353 energy(sigma->0) = -382.85717304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9822127E-02 (-0.5683318E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1387563 magnetization
Broyden mixing:
rms(total) = 0.16302E-01 rms(broyden)= 0.16219E-01
rms(prec ) = 0.20338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
3.6580 2.4735 1.6292 1.1775 1.1775 0.9355 0.9355 0.8985 0.6348 0.6348
0.4969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21880.93105082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45021733
PAW double counting = 18994.26155170 -18849.80409742
entropy T*S EENTRO = 0.05208700
eigenvalues EBANDS = -2146.87214014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85024993 eV
energy without entropy = -382.90233692 energy(sigma->0) = -382.86761226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7496425E-02 (-0.2159992E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1384073 magnetization
Broyden mixing:
rms(total) = 0.10703E-01 rms(broyden)= 0.10697E-01
rms(prec ) = 0.13270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
3.9995 2.4803 1.8849 1.0887 1.0887 1.1726 1.1726 1.0026 0.6347 0.6347
0.6630 0.5061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21886.97892486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49664873
PAW double counting = 18990.10573385 -18845.64632458
entropy T*S EENTRO = 0.05070580
eigenvalues EBANDS = -2140.87876773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85774635 eV
energy without entropy = -382.90845215 energy(sigma->0) = -382.87464829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7935973E-02 (-0.1116488E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1383954 magnetization
Broyden mixing:
rms(total) = 0.13056E-01 rms(broyden)= 0.13046E-01
rms(prec ) = 0.15234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
5.3813 2.4820 2.3737 1.2231 1.2231 1.1574 1.0821 1.0821 0.6518 0.6518
0.7183 0.7183 0.4941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21891.23467528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51729042
PAW double counting = 18988.75534579 -18844.29546274
entropy T*S EENTRO = 0.05197855
eigenvalues EBANDS = -2136.65334150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86568232 eV
energy without entropy = -382.91766088 energy(sigma->0) = -382.88300851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7896830E-02 (-0.7990974E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1380138 magnetization
Broyden mixing:
rms(total) = 0.70252E-02 rms(broyden)= 0.70188E-02
rms(prec ) = 0.81162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
5.9183 2.6633 2.4935 1.2881 1.2881 1.2207 0.9952 0.9952 0.6405 0.6405
0.9052 0.8168 0.4977 0.6419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21895.50501841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53119435
PAW double counting = 18988.13321868 -18843.67066672
entropy T*S EENTRO = 0.05088373
eigenvalues EBANDS = -2132.40637322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87357915 eV
energy without entropy = -382.92446289 energy(sigma->0) = -382.89054040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5108937E-02 (-0.7174643E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1380929 magnetization
Broyden mixing:
rms(total) = 0.46131E-02 rms(broyden)= 0.45716E-02
rms(prec ) = 0.54414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
6.1374 2.7783 2.5322 1.4491 1.4491 1.0383 1.0383 1.0042 1.0042 0.9739
0.6444 0.6444 0.4996 0.6530 0.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21896.53933289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52651696
PAW double counting = 18991.50857858 -18847.04595112
entropy T*S EENTRO = 0.05006444
eigenvalues EBANDS = -2131.37174649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87868809 eV
energy without entropy = -382.92875253 energy(sigma->0) = -382.89537624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4477767E-02 (-0.2467328E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1379449 magnetization
Broyden mixing:
rms(total) = 0.33456E-02 rms(broyden)= 0.33446E-02
rms(prec ) = 0.38728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
6.7619 3.1875 2.3796 1.7625 1.7625 1.2196 1.0815 1.0815 0.9404 0.9404
0.6378 0.6378 0.4988 0.7421 0.7052 0.7052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21897.08953911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52246207
PAW double counting = 18996.34635007 -18851.88467397
entropy T*S EENTRO = 0.05030122
eigenvalues EBANDS = -2130.82124858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88316586 eV
energy without entropy = -382.93346708 energy(sigma->0) = -382.89993293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3225737E-02 (-0.1503021E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1378780 magnetization
Broyden mixing:
rms(total) = 0.21265E-02 rms(broyden)= 0.21254E-02
rms(prec ) = 0.24471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
7.4558 3.8492 2.4052 2.4052 1.3644 1.3644 1.1376 0.9469 0.9469 0.9740
0.9740 0.6393 0.6393 0.8727 0.7591 0.7591 0.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21897.58630418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51568341
PAW double counting = 18997.70556842 -18853.24376106
entropy T*S EENTRO = 0.05038572
eigenvalues EBANDS = -2130.32114633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88639160 eV
energy without entropy = -382.93677732 energy(sigma->0) = -382.90318684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2354221E-02 (-0.1624828E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1378768 magnetization
Broyden mixing:
rms(total) = 0.16095E-02 rms(broyden)= 0.16006E-02
rms(prec ) = 0.18736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6383
7.6284 4.0523 2.4213 2.4213 1.4377 1.4377 1.1539 1.1083 1.1083 0.9680
0.9680 0.8075 0.8075 0.6413 0.6413 0.4989 0.6937 0.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21897.83042601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51135851
PAW double counting = 18999.30015636 -18854.83836739
entropy T*S EENTRO = 0.05073618
eigenvalues EBANDS = -2130.07538590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88874582 eV
energy without entropy = -382.93948200 energy(sigma->0) = -382.90565788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4645205E-03 (-0.1702929E-05)
number of electron 183.9999950 magnetization
augmentation part 6.1378564 magnetization
Broyden mixing:
rms(total) = 0.10222E-02 rms(broyden)= 0.10219E-02
rms(prec ) = 0.12077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6773
7.9825 4.4104 2.5343 2.5343 1.5150 1.5150 1.1799 1.0432 1.0432 1.0999
1.0999 0.9620 0.9620 0.6408 0.6408 0.4989 0.7673 0.7200 0.7200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21897.89193216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51064123
PAW double counting = 18998.69926387 -18854.23734396
entropy T*S EENTRO = 0.05063176
eigenvalues EBANDS = -2130.01365350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88921034 eV
energy without entropy = -382.93984210 energy(sigma->0) = -382.90608759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6336053E-03 (-0.2558907E-05)
number of electron 183.9999950 magnetization
augmentation part 6.1378693 magnetization
Broyden mixing:
rms(total) = 0.44856E-03 rms(broyden)= 0.44605E-03
rms(prec ) = 0.54676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
8.1736 4.7701 2.5715 2.5715 1.6111 1.6111 1.2879 1.2879 0.9868 0.9868
1.0760 1.0588 1.0588 0.6408 0.6408 0.4989 0.7686 0.7686 0.7184 0.7184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21897.92245649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50910938
PAW double counting = 18997.86981583 -18853.40768491
entropy T*S EENTRO = 0.05052698
eigenvalues EBANDS = -2129.98233717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88984394 eV
energy without entropy = -382.94037093 energy(sigma->0) = -382.90668627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2556355E-03 (-0.7017618E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1378717 magnetization
Broyden mixing:
rms(total) = 0.30822E-03 rms(broyden)= 0.30707E-03
rms(prec ) = 0.38008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7089
8.2568 4.9642 2.7026 2.7026 1.7694 1.7694 1.2940 1.2940 1.0387 1.0387
1.1170 1.1170 1.0246 0.8978 0.8978 0.6407 0.6407 0.4989 0.7771 0.7219
0.7219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21897.95412078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50917947
PAW double counting = 18997.73823620 -18853.27613507
entropy T*S EENTRO = 0.05049906
eigenvalues EBANDS = -2129.95094089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89009958 eV
energy without entropy = -382.94059864 energy(sigma->0) = -382.90693260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1793970E-03 (-0.5284444E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1378579 magnetization
Broyden mixing:
rms(total) = 0.49750E-03 rms(broyden)= 0.49679E-03
rms(prec ) = 0.56890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7487
8.4805 5.6214 3.0908 2.5163 1.9165 1.4820 1.4820 1.4040 1.4040 1.3393
0.9909 0.9909 0.9997 0.9997 0.6409 0.6409 0.4989 0.9097 0.8145 0.8145
0.7171 0.7171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21897.97113487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50919703
PAW double counting = 18997.18967959 -18852.72756694
entropy T*S EENTRO = 0.05045135
eigenvalues EBANDS = -2129.93408758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89027898 eV
energy without entropy = -382.94073033 energy(sigma->0) = -382.90709609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8367028E-04 (-0.3512770E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1378546 magnetization
Broyden mixing:
rms(total) = 0.22544E-03 rms(broyden)= 0.22496E-03
rms(prec ) = 0.25870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7486
8.4807 5.8395 3.2572 2.5444 2.2042 1.5865 1.5865 1.3141 1.3141 1.4122
1.0281 1.0281 1.0101 1.0101 0.6409 0.6409 0.4989 0.8590 0.8590 0.8530
0.8071 0.7211 0.7211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21897.99206785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50952698
PAW double counting = 18997.36534055 -18852.90333292
entropy T*S EENTRO = 0.05049513
eigenvalues EBANDS = -2129.91350697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89036265 eV
energy without entropy = -382.94085778 energy(sigma->0) = -382.90719436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4345309E-04 (-0.1975877E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1378538 magnetization
Broyden mixing:
rms(total) = 0.24818E-03 rms(broyden)= 0.24691E-03
rms(prec ) = 0.27712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7526
8.5524 6.0713 3.3753 2.4615 2.4615 1.6453 1.6453 1.3755 1.3755 1.2525
0.9966 0.9966 1.0504 1.0504 1.0750 1.0750 0.4989 0.6409 0.6409 0.7720
0.8016 0.8016 0.7230 0.7230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21898.00470298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50965313
PAW double counting = 18997.44559085 -18852.98364275
entropy T*S EENTRO = 0.05053965
eigenvalues EBANDS = -2129.90102642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89040610 eV
energy without entropy = -382.94094575 energy(sigma->0) = -382.90725265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1755643E-04 (-0.1116597E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1378559 magnetization
Broyden mixing:
rms(total) = 0.24536E-03 rms(broyden)= 0.24528E-03
rms(prec ) = 0.27259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7621
8.5694 6.1903 3.6563 2.5662 2.5662 1.5857 1.5857 1.4337 1.2517 1.2517
1.2281 1.2281 1.0241 1.0241 1.1265 1.1265 0.4989 0.6409 0.6409 0.8838
0.8838 0.8234 0.8234 0.7222 0.7222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21898.00640575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50956885
PAW double counting = 18997.50047126 -18853.03851293
entropy T*S EENTRO = 0.05053546
eigenvalues EBANDS = -2129.89926298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89042366 eV
energy without entropy = -382.94095912 energy(sigma->0) = -382.90726881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1772654E-04 (-0.9482619E-07)
number of electron 183.9999950 magnetization
augmentation part 6.1378592 magnetization
Broyden mixing:
rms(total) = 0.10317E-03 rms(broyden)= 0.10217E-03
rms(prec ) = 0.11035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7688
8.6775 6.5406 4.1021 2.6047 2.6047 1.5551 1.5551 1.6303 1.1621 1.1621
1.2600 1.2600 1.1310 1.1310 1.0128 1.0128 0.6409 0.6409 0.4989 0.9811
0.9811 0.7215 0.7215 0.8063 0.8063 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21898.00965966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50950314
PAW double counting = 18997.46879540 -18853.00679006
entropy T*S EENTRO = 0.05050534
eigenvalues EBANDS = -2129.89597797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89044138 eV
energy without entropy = -382.94094672 energy(sigma->0) = -382.90727649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6439534E-05 (-0.3781269E-07)
number of electron 183.9999950 magnetization
augmentation part 6.1378592 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15537.75147683
-Hartree energ DENC = -21898.01248717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50949933
PAW double counting = 18997.47888527 -18853.01688311
entropy T*S EENTRO = 0.05050584
eigenvalues EBANDS = -2129.89315041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89044782 eV
energy without entropy = -382.94095366 energy(sigma->0) = -382.90728310
--------------------------------------------------------------------------------------------------------
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 -57.5352 2 -57.3884 3 -57.9365 4 -57.6266 5 -57.5699
6 -58.0904 7 -93.0052 8 -93.4801 9 -92.9555 10 -92.7161
11 -92.7744 12 -93.1180 13 -93.5975 14 -93.1252 15 -92.7988
16 -92.7332 17 -79.3254 18 -79.6504 19 -80.3970 20 -80.2066
21 -79.5365 22 -79.7391 23 -80.5384 24 -80.3098 25 -71.8942
26 -72.2526 27 -72.2093 28 -71.9200 29 -72.1327 30 -72.2775
31 -41.6641 32 -41.5683 33 -43.3698 34 -41.1846 35 -41.1378
36 -41.2464 37 -41.7364 38 -41.7694 39 -41.7026 40 -44.7157
41 -44.6479 42 -39.6319 43 -39.7343 44 -39.7066 45 -39.5429
46 -39.7467 47 -39.8335 48 -42.9221 49 -42.9398 50 -42.9823
51 -42.9949 52 -41.8260 53 -41.7057 54 -43.4621 55 -41.3566
56 -41.4490 57 -41.4204 58 -41.8861 59 -41.8993 60 -41.8452
61 -44.8564 62 -44.7797 63 -39.9472 64 -39.8389 65 -39.8348
66 -39.8176 67 -39.6807 68 -39.7713 69 -42.8838 70 -42.8597
71 -42.9929 72 -43.0037
E-fermi : -5.1488 XC(G=0): -1.0179 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1114 2.00000
2 -24.9687 2.00000
3 -24.5681 2.00000
4 -24.4104 2.00000
5 -24.0963 2.00000
6 -24.0333 2.00000
7 -23.5545 2.00000
8 -23.4978 2.00000
9 -20.6943 2.00000
10 -20.4750 2.00000
11 -20.3578 2.00000
12 -20.2884 2.00000
13 -19.5262 2.00000
14 -19.4197 2.00000
15 -17.3689 2.00000
16 -17.1941 2.00000
17 -16.8996 2.00000
18 -16.6643 2.00000
19 -16.4118 2.00000
20 -16.2405 2.00000
21 -13.7060 2.00000
22 -13.5511 2.00000
23 -13.3766 2.00000
24 -13.1678 2.00000
25 -12.7629 2.00000
26 -12.7394 2.00000
27 -12.5789 2.00000
28 -12.4695 2.00000
29 -12.2411 2.00000
30 -12.0354 2.00000
31 -11.6858 2.00000
32 -11.5937 2.00000
33 -11.4467 2.00000
34 -11.4009 2.00000
35 -11.3570 2.00000
36 -11.2933 2.00000
37 -10.5367 2.00000
38 -10.4857 2.00000
39 -10.3376 2.00000
40 -10.1457 2.00000
41 -10.0837 2.00000
42 -9.9313 2.00000
43 -9.8908 2.00000
44 -9.7513 2.00000
45 -9.7320 2.00000
46 -9.6415 2.00000
47 -9.5617 2.00000
48 -9.5362 2.00000
49 -9.4904 2.00000
50 -9.3810 2.00000
51 -9.2743 2.00000
52 -9.2223 2.00000
53 -9.1005 2.00000
54 -9.0482 2.00000
55 -9.0135 2.00000
56 -8.8657 2.00000
57 -8.8423 2.00000
58 -8.6782 2.00000
59 -8.6129 2.00000
60 -8.5918 2.00000
61 -8.4817 2.00000
62 -8.3038 2.00000
63 -8.2057 2.00000
64 -8.1587 2.00000
65 -8.1339 2.00000
66 -8.0137 2.00000
67 -7.9311 2.00000
68 -7.8564 2.00000
69 -7.7921 2.00000
70 -7.7503 2.00000
71 -7.5248 2.00000
72 -7.4237 2.00000
73 -7.4197 2.00000
74 -7.3207 2.00000
75 -7.1734 2.00000
76 -7.1067 2.00000
77 -7.0419 2.00000
78 -6.9855 2.00000
79 -6.8802 2.00000
80 -6.7933 2.00000
81 -6.7880 2.00000
82 -6.6568 2.00000
83 -6.6066 2.00000
84 -6.4846 2.00000
85 -6.0591 2.00000
86 -6.0190 2.00000
87 -5.8847 2.00000
88 -5.7993 2.00004
89 -5.4423 2.05815
90 -5.3634 2.06228
91 -5.3182 2.00207
92 -5.2776 1.87746
93 -0.8403 -0.00000
94 -0.7405 -0.00000
95 -0.4129 -0.00000
96 -0.2711 -0.00000
97 -0.1914 -0.00000
98 -0.1061 -0.00000
99 -0.0224 -0.00000
100 0.0082 -0.00000
101 0.1645 -0.00000
102 0.2280 0.00000
103 0.2714 0.00000
104 0.3396 0.00000
105 0.3885 0.00000
106 0.4192 0.00000
107 0.5199 0.00000
108 0.5649 0.00000
109 0.5767 0.00000
110 0.6211 0.00000
111 0.6720 0.00000
112 0.6814 0.00000
113 0.7000 0.00000
114 0.7288 0.00000
115 0.7682 0.00000
116 0.7961 0.00000
117 0.8157 0.00000
118 0.8328 0.00000
119 0.8526 0.00000
120 0.8907 0.00000
121 0.9098 0.00000
122 0.9453 0.00000
123 0.9864 0.00000
124 1.0473 0.00000
125 1.0715 0.00000
126 1.0941 0.00000
127 1.1248 0.00000
128 1.1418 0.00000
129 1.1625 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 17.994 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.098 0.201 -0.035 0.015 0.031 -0.006
-3.076 1.331 -0.074 -0.159 0.035 -0.008 -0.017 0.004
0.098 -0.074 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.035 0.035 -0.005 0.002 1.603 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 4703.91445 4838.93297 5994.89145 706.75850 -491.06997 1144.41663
Hartree 6659.88859 6960.59650 8277.53870 627.21956 -422.89023 1118.97298
E(xc) -723.91546 -724.39427 -724.14385 0.13676 -0.29189 -0.10047
Local -13351.78328-13789.10458-16244.40310 -1331.34591 894.13486 -2270.05192
n-local -65.22162 -60.78398 -63.72910 -0.65075 0.22614 -1.90844
augment 10.81037 10.07090 9.98159 -0.26767 1.35871 0.04810
Kinetic 2748.70024 2741.09773 2724.13731 1.04014 18.65441 10.99918
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8439581 -10.8219912 -12.9642521 2.8906211 0.1220339 2.3760578
in kB -0.8623200 -1.9265277 -2.3078923 0.5145875 0.0217244 0.4229851
external PRESSURE = -1.6989133 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
-----------------------------------------------------------------------------------------------
0.107E+03 -.310E+02 -.107E+03 -.106E+03 0.297E+02 0.103E+03 -.122E+01 0.136E+01 0.327E+01 -.181E-03 -.132E-04 -.551E-05
0.658E+02 0.185E+03 0.284E+02 -.655E+02 -.181E+03 -.282E+02 -.329E+00 -.307E+01 -.277E+00 -.999E-04 -.146E-03 -.102E-03
0.160E+03 0.112E+03 0.252E+02 -.159E+03 -.109E+03 -.250E+02 -.166E+01 -.260E+01 -.237E+00 -.752E-04 0.957E-05 -.139E-04
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0.530E+02 -.805E+02 -.126E+03 -.503E+02 0.813E+02 0.126E+03 -.301E+01 -.751E+00 0.894E-01 0.290E-03 -.680E-04 0.116E-03
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0.968E+02 -.580E+02 -.109E+03 -.104E+03 0.552E+02 0.127E+03 0.684E+01 0.284E+01 -.181E+02 -.412E-03 0.745E-04 -.327E-03
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0.244E+03 -.228E+03 -.520E+02 -.228E+03 0.261E+03 0.434E+02 -.158E+02 -.332E+02 0.859E+01 -.484E-04 0.376E-04 0.671E-04
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0.460E+02 0.278E+02 -.720E+02 -.476E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 -.503E-04 -.334E-05 0.198E-04
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0.879E+02 -.191E+02 -.267E+02 -.945E+02 0.213E+02 0.255E+02 0.669E+01 -.223E+01 0.120E+01 -.194E-03 0.605E-04 0.321E-04
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0.952E+01 -.109E+02 -.857E+02 -.955E+01 0.104E+02 0.902E+02 0.255E+00 0.602E+00 -.513E+01 0.553E-04 -.211E-04 0.447E-04
0.257E+02 0.301E+02 -.174E+01 -.282E+02 -.342E+02 -.643E-01 0.188E+01 0.445E+01 0.223E+01 0.117E-03 -.515E-04 0.326E-04
0.403E+02 -.665E+02 -.789E+01 -.428E+02 0.702E+02 0.666E+01 0.260E+01 -.420E+01 0.144E+01 0.603E-04 0.164E-04 0.294E-04
0.104E+02 -.831E+02 0.142E+02 -.106E+02 0.880E+02 -.164E+02 0.170E+00 -.493E+01 0.213E+01 0.112E-04 -.413E-04 0.276E-04
0.326E+01 -.371E+02 -.736E+02 -.302E+01 0.377E+02 0.789E+02 -.222E+00 -.579E+00 -.533E+01 0.135E-04 -.139E-04 0.220E-04
0.613E+02 -.171E+02 0.203E+00 -.660E+02 0.148E+02 -.132E+01 0.477E+01 0.230E+01 0.110E+01 0.390E-04 -.937E-07 0.212E-04
-.360E+02 -.896E+02 0.877E+02 0.380E+02 0.959E+02 -.928E+02 -.199E+01 -.628E+01 0.505E+01 0.774E-05 -.423E-04 -.226E-04
-.380E+02 -.906E+02 -.722E+02 0.383E+02 0.967E+02 0.780E+02 -.269E+00 -.600E+01 -.582E+01 -.689E-06 -.607E-04 -.113E-04
-.491E+02 0.153E+02 0.527E+02 0.499E+02 -.155E+02 -.558E+02 -.712E+00 0.102E+00 0.302E+01 -.144E-04 -.786E-04 0.547E-04
-.742E+02 0.263E+02 -.193E+02 0.768E+02 -.272E+02 0.210E+02 -.245E+01 0.788E+00 -.175E+01 -.755E-04 -.543E-04 -.214E-04
0.351E+02 0.481E+02 0.175E+01 -.377E+02 -.495E+02 -.744E+00 0.264E+01 0.134E+01 -.993E+00 0.157E-03 -.143E-04 -.128E-04
0.421E+01 0.343E+01 0.554E+02 -.476E+01 -.161E+01 -.579E+02 0.545E+00 -.180E+01 0.250E+01 0.110E-03 -.101E-03 0.785E-04
0.294E+02 -.151E+00 -.332E+02 -.317E+02 0.219E+01 0.335E+02 0.232E+01 -.204E+01 -.261E+00 0.173E-03 -.808E-04 0.134E-04
0.154E+02 0.605E+02 -.260E+02 -.165E+02 -.633E+02 0.264E+02 0.112E+01 0.285E+01 -.382E+00 0.116E-03 0.525E-04 -.583E-04
-.308E+02 -.570E+02 -.572E+02 0.320E+02 0.638E+02 0.589E+02 -.122E+01 -.686E+01 -.170E+01 0.368E-05 -.123E-03 -.671E-04
-.781E+02 0.580E+02 -.463E+02 0.836E+02 -.620E+02 0.478E+02 -.560E+01 0.410E+01 -.153E+01 -.683E-04 0.484E-04 -.955E-04
-.719E+02 0.125E+02 0.655E+02 0.771E+02 -.110E+02 -.703E+02 -.515E+01 -.154E+01 0.477E+01 -.180E-03 -.143E-04 0.213E-03
-.365E+02 0.844E+02 -.324E+02 0.385E+02 -.898E+02 0.366E+02 -.193E+01 0.538E+01 -.429E+01 -.695E-04 0.254E-03 -.124E-03
-----------------------------------------------------------------------------------------------
0.352E+02 -.557E+02 -.321E+02 -.995E-13 -.455E-12 -.369E-12 -.352E+02 0.557E+02 0.321E+02 0.339E-02 -.403E-02 -.876E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72380 10.50471 5.10978 -0.033111 -0.004646 -0.012139
8.28454 7.90117 4.37957 0.000363 -0.020990 0.003247
4.37800 9.07959 3.62901 0.011178 0.002866 0.005803
19.21608 12.85879 7.08122 -0.147508 -0.400355 -0.010132
16.42020 11.69506 7.32398 -0.327771 0.016967 0.099977
17.58445 15.54972 7.07643 0.020239 -0.006204 -0.001710
8.33977 9.76491 4.48227 -0.083623 -0.011187 -0.014421
5.32514 10.67411 3.89642 -0.036931 -0.001719 -0.011597
11.06283 10.75389 5.61404 0.070524 -0.110774 0.005426
13.66055 9.44614 5.51882 -0.444372 -0.784958 -0.362279
11.49507 8.38082 7.50994 0.121992 0.265607 -0.280592
18.03132 11.57829 6.44050 0.172226 -0.033577 -0.403709
19.02835 14.56870 6.39733 0.100604 -0.216986 0.057476
18.81571 8.46121 6.30226 -0.031584 0.460529 0.166567
16.85930 6.45174 5.25010 0.055372 0.015334 0.066594
16.71190 7.36743 8.18178 0.018116 0.015704 0.060393
8.71874 10.42146 3.01369 -0.020303 0.002779 -0.028331
9.52215 10.18174 5.55323 -0.205077 0.047935 0.054106
6.05924 11.19671 2.48366 -0.014856 0.019092 -0.020237
4.26257 11.89412 4.30167 -0.038012 -0.003396 0.018526
17.79162 11.71360 4.79134 0.113147 0.353291 0.148998
18.53079 10.03816 6.71720 0.258161 -0.233188 0.036467
18.88586 14.32626 4.74643 0.028559 0.107578 -0.023148
20.44751 15.39340 6.63442 0.110676 0.257224 -0.086753
12.06588 9.45854 6.23409 0.141387 -0.057725 -0.089508
10.63620 9.16213 8.78528 -0.014502 0.007903 0.013332
14.03844 11.11597 5.41772 -0.279989 -0.292739 0.153957
17.44491 7.43993 6.58326 0.003764 -0.050015 -0.098590
17.77544 7.74482 9.47741 0.162782 -0.078651 0.076995
17.90923 5.19896 4.68791 0.000601 -0.004317 0.022192
6.37695 9.93223 5.98726 -0.002665 0.000668 -0.000824
6.96120 11.52081 5.47221 0.005113 -0.001190 -0.005446
7.95439 10.82877 2.55396 0.011560 -0.006181 0.000791
8.12916 7.43989 5.36666 -0.004007 0.005808 -0.002537
9.23569 7.51918 3.97803 -0.002571 0.005790 0.001625
7.48134 7.55975 3.70878 -0.000406 -0.003283 -0.000754
3.58235 9.20407 2.87879 -0.003096 0.001104 -0.006246
3.91182 8.72605 4.56248 0.000034 0.004573 -0.004694
5.04940 8.28239 3.27567 -0.004302 -0.001862 -0.001981
5.50207 11.65428 1.83360 0.010823 -0.011006 0.021741
3.41127 11.64550 4.69363 0.026596 -0.001014 -0.009477
11.55530 11.14117 4.26573 -0.147405 -0.000387 -0.005353
11.05813 11.92711 6.54396 0.005894 -0.034584 -0.046565
14.46419 8.49624 6.36796 0.026952 0.217712 -0.127620
13.79017 8.97205 4.07556 -0.180026 0.012519 0.418119
10.56084 7.40228 6.89657 -0.084613 -0.110085 0.072237
12.70270 7.71902 8.07944 -0.032929 -0.011104 0.012131
9.68787 9.49264 8.60933 0.083908 0.002774 0.057930
11.12431 9.77440 9.43926 -0.085541 -0.064149 -0.081856
14.90830 11.30599 4.94276 0.434873 0.524649 -0.208983
13.98207 11.56051 6.32978 0.284372 0.348836 -0.001089
18.97477 12.83787 8.15897 0.384038 0.148920 0.043489
20.23578 12.47788 6.90450 0.078913 0.247856 0.161169
18.16768 12.53868 4.39323 -0.214940 -0.343053 0.281448
16.38070 11.57040 8.43208 0.219975 0.094149 -0.602313
16.02187 10.77630 6.85127 -0.663688 0.293115 0.418830
15.84878 12.60018 7.00928 0.115498 -0.549473 0.214817
17.56258 16.55789 6.63544 -0.005859 0.024946 -0.011747
17.64514 15.66434 8.16975 0.019346 -0.008637 0.009090
16.62002 15.07204 6.84926 0.016745 -0.029169 -0.017241
19.11955 15.07581 4.17634 -0.012740 0.003562 -0.058261
20.45008 16.08278 7.31282 0.047208 0.112937 0.046704
19.15177 8.38041 4.85282 0.021367 -0.068690 -0.071495
19.98742 8.07290 7.13100 0.063805 -0.103714 0.004058
15.60872 5.81373 5.74384 -0.030506 -0.022387 0.010530
16.61416 7.31236 4.06144 -0.005521 0.018742 -0.026154
15.60829 8.36013 8.30587 0.000681 0.000328 0.018199
16.18944 5.98102 8.35262 0.011415 -0.013022 -0.000073
17.95896 8.71894 9.70810 0.006672 -0.062432 -0.004246
18.58669 7.16276 9.68583 -0.091230 0.099962 -0.019278
18.64802 5.42167 4.02474 -0.005870 -0.004592 0.002972
18.19482 4.44150 5.30573 -0.009928 0.019678 -0.028560
-----------------------------------------------------------------------------------
total drift: 0.003016 -0.030655 -0.024521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8904478215 eV
energy without entropy= -382.9409536574 energy(sigma->0) = -382.90728310
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.504 0.013 2.190
5 0.671 1.502 0.017 2.190
6 0.671 1.505 0.017 2.193
7 0.667 0.963 0.336 1.967
8 0.672 0.959 0.318 1.949
9 0.679 0.962 0.269 1.910
10 0.682 0.985 0.237 1.905
11 0.679 0.980 0.233 1.891
12 0.669 0.971 0.343 1.982
13 0.673 0.966 0.323 1.962
14 0.674 0.963 0.272 1.908
15 0.679 0.980 0.235 1.894
16 0.680 0.982 0.238 1.900
17 1.244 2.950 0.010 4.204
18 1.237 2.975 0.005 4.217
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.937 0.010 4.191
22 1.233 2.978 0.004 4.215
23 1.243 2.951 0.010 4.204
24 1.246 2.948 0.011 4.204
25 0.974 2.189 0.006 3.169
26 0.963 2.233 0.014 3.209
27 0.977 2.233 0.016 3.226
28 0.975 2.195 0.006 3.175
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.150 0.001 0.000 0.151
45 0.148 0.001 0.000 0.149
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.164
50 0.163 0.004 0.000 0.167
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.146 0.006 0.000 0.152
55 0.158 0.002 0.000 0.160
56 0.160 0.002 0.000 0.163
57 0.159 0.002 0.000 0.161
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.152 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 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563063. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8031. 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): 712.134
User time (sec): 637.046
System time (sec): 75.087
Elapsed time (sec): 713.366
Maximum memory used (kb): 1304532.
Average memory used (kb): N/A
Minor page faults: 369201
Major page faults: 0
Voluntary context switches: 13183