./iterations/neb0_image03_iter33_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:50:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.357 0.444 0.559- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.455 0.487 0.394- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.629 0.636 0.350- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.597 0.542 0.502- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.339 0.530 0.524- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.424 0.567 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.233 0.533 0.558- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.214 0.387 0.517- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.586 0.574 0.387- 22 1.63 21 1.67 5 1.87 4 1.88
13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.549 0.315 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.647 0.346 0.315- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.352 0.586 0.600- 33 0.98 7 1.65
18 0.284 0.528 0.517- 9 1.63 7 1.66
19 0.436 0.602 0.508- 40 0.97 8 1.69
20 0.436 0.619 0.326- 41 0.98 8 1.66
21 0.536 0.611 0.382- 54 0.99 12 1.67
22 0.586 0.510 0.320- 12 1.63 14 1.64
23 0.568 0.740 0.375- 61 0.97 13 1.68
24 0.651 0.774 0.316- 62 0.97 13 1.66
25 0.214 0.454 0.592- 9 1.75 10 1.76 11 1.76
26 0.208 0.408 0.407- 49 1.02 48 1.02 11 1.72
27 0.141 0.485 0.720- 50 1.02 51 1.02 10 1.73
28 0.593 0.371 0.290- 14 1.73 16 1.76 15 1.76
29 0.688 0.392 0.264- 69 1.02 70 1.02 16 1.72
30 0.525 0.272 0.227- 71 1.02 72 1.02 15 1.72
31 0.352 0.520 0.361- 1 1.10
32 0.346 0.605 0.396- 1 1.10
33 0.382 0.605 0.590- 17 0.98
34 0.349 0.406 0.509- 2 1.10
35 0.342 0.431 0.622- 2 1.10
36 0.394 0.443 0.569- 2 1.10
37 0.491 0.496 0.391- 3 1.10
38 0.445 0.462 0.331- 3 1.10
39 0.448 0.451 0.449- 3 1.10
40 0.467 0.616 0.514- 19 0.97
41 0.468 0.620 0.314- 20 0.98
42 0.232 0.577 0.638- 9 1.49
43 0.204 0.561 0.487- 9 1.49
44 0.184 0.373 0.714- 10 1.49
45 0.223 0.475 0.766- 10 1.49
46 0.257 0.350 0.523- 11 1.49
47 0.177 0.342 0.544- 11 1.49
48 0.235 0.423 0.371- 26 1.02
49 0.180 0.431 0.385- 26 1.02
50 0.140 0.535 0.735- 27 1.02
51 0.113 0.471 0.687- 27 1.02
52 0.662 0.618 0.368- 4 1.10
53 0.628 0.637 0.276- 4 1.11
54 0.539 0.660 0.377- 21 0.99
55 0.629 0.515 0.505- 5 1.10
56 0.571 0.507 0.522- 5 1.10
57 0.598 0.583 0.552- 5 1.10
58 0.636 0.795 0.522- 6 1.10
59 0.677 0.730 0.513- 6 1.10
60 0.622 0.711 0.551- 6 1.10
61 0.558 0.785 0.372- 23 0.97
62 0.669 0.810 0.341- 24 0.97
63 0.533 0.447 0.218- 14 1.49
64 0.609 0.465 0.170- 14 1.49
65 0.569 0.264 0.375- 15 1.49
66 0.512 0.353 0.357- 15 1.49
67 0.657 0.352 0.413- 16 1.49
68 0.651 0.274 0.287- 16 1.49
69 0.702 0.433 0.295- 29 1.02
70 0.691 0.395 0.197- 29 1.02
71 0.503 0.295 0.186- 30 1.02
72 0.543 0.236 0.193- 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)
0.361878790 0.556198790 0.413282630
0.357469490 0.444446330 0.558605560
0.454572410 0.486531120 0.394268640
0.629003060 0.636385890 0.349696350
0.596749860 0.541985600 0.502070420
0.641385840 0.741865490 0.503450390
0.338670940 0.529735170 0.523916570
0.423500200 0.566889810 0.408919440
0.233297050 0.532593810 0.558138060
0.191164100 0.446110980 0.699819320
0.214132510 0.386723180 0.517220870
0.585941690 0.573939650 0.387117090
0.623292560 0.724852330 0.386239950
0.580161810 0.448934320 0.247133920
0.549092760 0.314586420 0.313586130
0.647277880 0.345580910 0.315362870
0.351772000 0.586413720 0.599871630
0.283529530 0.528295470 0.516780090
0.436495190 0.601895700 0.507783110
0.436423920 0.618591030 0.326078390
0.535969260 0.610692010 0.381670440
0.586443170 0.509518300 0.320066440
0.568422250 0.739710540 0.374800830
0.651029620 0.774197340 0.316343830
0.213632770 0.454398390 0.592338270
0.208030600 0.407836750 0.406747010
0.140708720 0.485149020 0.720038060
0.592668580 0.370907990 0.290140550
0.688262420 0.391826760 0.264202930
0.525210340 0.271534070 0.226568400
0.351974820 0.520470190 0.360890330
0.346402420 0.604617040 0.396171890
0.381670380 0.604765090 0.590373420
0.348813660 0.405832590 0.509283790
0.341757170 0.430607730 0.622305270
0.393824080 0.443204600 0.568641940
0.490628100 0.496109500 0.391299610
0.445054320 0.462129210 0.331334310
0.448341380 0.451066850 0.448830480
0.467356850 0.615976500 0.513929960
0.468427010 0.619542140 0.314325940
0.231532190 0.576735420 0.638458940
0.204318190 0.560619850 0.486585220
0.184450060 0.373042170 0.714096940
0.222692500 0.475271500 0.765850190
0.257365470 0.350101960 0.523063080
0.176512200 0.342164440 0.543886190
0.235049750 0.422574830 0.370805640
0.180059370 0.431334630 0.384704930
0.139922610 0.534771550 0.734950650
0.112684300 0.471345710 0.686530500
0.662405080 0.618049690 0.368386330
0.628109820 0.637148450 0.276041920
0.538845350 0.659749660 0.377234750
0.628845330 0.515378000 0.504976670
0.570592180 0.506514230 0.522331690
0.597630180 0.582542770 0.551609270
0.636139320 0.794637420 0.521633230
0.676972170 0.730434830 0.512810520
0.622391330 0.711308970 0.551181970
0.557854970 0.785487110 0.371834820
0.668917480 0.809914940 0.341379050
0.532523290 0.446977210 0.218341030
0.609390550 0.465076710 0.169654990
0.569014740 0.263804600 0.374771460
0.512258220 0.352505840 0.356851220
0.656532650 0.351716240 0.412906430
0.651107530 0.274154720 0.287240890
0.701615790 0.432546600 0.294512670
0.691237670 0.394741830 0.196849150
0.502910790 0.294672570 0.185747650
0.542601750 0.235963510 0.192678500
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)
0.36187879 0.55619879 0.41328263
0.35746949 0.44444633 0.55860556
0.45457241 0.48653112 0.39426864
0.62900306 0.63638589 0.34969635
0.59674986 0.54198560 0.50207042
0.64138584 0.74186549 0.50345039
0.33867094 0.52973517 0.52391657
0.42350020 0.56688981 0.40891944
0.23329705 0.53259381 0.55813806
0.19116410 0.44611098 0.69981932
0.21413251 0.38672318 0.51722087
0.58594169 0.57393965 0.38711709
0.62329256 0.72485233 0.38623995
0.58016181 0.44893432 0.24713392
0.54909276 0.31458642 0.31358613
0.64727788 0.34558091 0.31536287
0.35177200 0.58641372 0.59987163
0.28352953 0.52829547 0.51678009
0.43649519 0.60189570 0.50778311
0.43642392 0.61859103 0.32607839
0.53596926 0.61069201 0.38167044
0.58644317 0.50951830 0.32006644
0.56842225 0.73971054 0.37480083
0.65102962 0.77419734 0.31634383
0.21363277 0.45439839 0.59233827
0.20803060 0.40783675 0.40674701
0.14070872 0.48514902 0.72003806
0.59266858 0.37090799 0.29014055
0.68826242 0.39182676 0.26420293
0.52521034 0.27153407 0.22656840
0.35197482 0.52047019 0.36089033
0.34640242 0.60461704 0.39617189
0.38167038 0.60476509 0.59037342
0.34881366 0.40583259 0.50928379
0.34175717 0.43060773 0.62230527
0.39382408 0.44320460 0.56864194
0.49062810 0.49610950 0.39129961
0.44505432 0.46212921 0.33133431
0.44834138 0.45106685 0.44883048
0.46735685 0.61597650 0.51392996
0.46842701 0.61954214 0.31432594
0.23153219 0.57673542 0.63845894
0.20431819 0.56061985 0.48658522
0.18445006 0.37304217 0.71409694
0.22269250 0.47527150 0.76585019
0.25736547 0.35010196 0.52306308
0.17651220 0.34216444 0.54388619
0.23504975 0.42257483 0.37080564
0.18005937 0.43133463 0.38470493
0.13992261 0.53477155 0.73495065
0.11268430 0.47134571 0.68653050
0.66240508 0.61804969 0.36838633
0.62810982 0.63714845 0.27604192
0.53884535 0.65974966 0.37723475
0.62884533 0.51537800 0.50497667
0.57059218 0.50651423 0.52233169
0.59763018 0.58254277 0.55160927
0.63613932 0.79463742 0.52163323
0.67697217 0.73043483 0.51281052
0.62239133 0.71130897 0.55118197
0.55785497 0.78548711 0.37183482
0.66891748 0.80991494 0.34137905
0.53252329 0.44697721 0.21834103
0.60939055 0.46507671 0.16965499
0.56901474 0.26380460 0.37477146
0.51225822 0.35250584 0.35685122
0.65653265 0.35171624 0.41290643
0.65110753 0.27415472 0.28724089
0.70161579 0.43254660 0.29451267
0.69123767 0.39474183 0.19684915
0.50291079 0.29467257 0.18574765
0.54260175 0.23596351 0.19267850
position of ions in cartesian coordinates (Angst):
10.85636370 11.12397580 6.19923945
10.72408470 8.88892660 8.37908340
13.63717230 9.73062240 5.91402960
18.87009180 12.72771780 5.24544525
17.90249580 10.83971200 7.53105630
19.24157520 14.83730980 7.55175585
10.16012820 10.59470340 7.85874855
12.70500600 11.33779620 6.13379160
6.99891150 10.65187620 8.37207090
5.73492300 8.92221960 10.49728980
6.42397530 7.73446360 7.75831305
17.57825070 11.47879300 5.80675635
18.69877680 14.49704660 5.79359925
17.40485430 8.97868640 3.70700880
16.47278280 6.29172840 4.70379195
19.41833640 6.91161820 4.73044305
10.55316000 11.72827440 8.99807445
8.50588590 10.56590940 7.75170135
13.09485570 12.03791400 7.61674665
13.09271760 12.37182060 4.89117585
16.07907780 12.21384020 5.72505660
17.59329510 10.19036600 4.80099660
17.05266750 14.79421080 5.62201245
19.53088860 15.48394680 4.74515745
6.40898310 9.08796780 8.88507405
6.24091800 8.15673500 6.10120515
4.22126160 9.70298040 10.80057090
17.78005740 7.41815980 4.35210825
20.64787260 7.83653520 3.96304395
15.75631020 5.43068140 3.39852600
10.55924460 10.40940380 5.41335495
10.39207260 12.09234080 5.94257835
11.45011140 12.09530180 8.85560130
10.46440980 8.11665180 7.63925685
10.25271510 8.61215460 9.33457905
11.81472240 8.86409200 8.52962910
14.71884300 9.92219000 5.86949415
13.35162960 9.24258420 4.97001465
13.45024140 9.02133700 6.73245720
14.02070550 12.31953000 7.70894940
14.05281030 12.39084280 4.71488910
6.94596570 11.53470840 9.57688410
6.12954570 11.21239700 7.29877830
5.53350180 7.46084340 10.71145410
6.68077500 9.50543000 11.48775285
7.72096410 7.00203920 7.84594620
5.29536600 6.84328880 8.15829285
7.05149250 8.45149660 5.56208460
5.40178110 8.62669260 5.77057395
4.19767830 10.69543100 11.02425975
3.38052900 9.42691420 10.29795750
19.87215240 12.36099380 5.52579495
18.84329460 12.74296900 4.14062880
16.16536050 13.19499320 5.65852125
18.86535990 10.30756000 7.57465005
17.11776540 10.13028460 7.83497535
17.92890540 11.65085540 8.27413905
19.08417960 15.89274840 7.82449845
20.30916510 14.60869660 7.69215780
18.67173990 14.22617940 8.26772955
16.73564910 15.70974220 5.57752230
20.06752440 16.19829880 5.12068575
15.97569870 8.93954420 3.27511545
18.28171650 9.30153420 2.54482485
17.07044220 5.27609200 5.62157190
15.36774660 7.05011680 5.35276830
19.69597950 7.03432480 6.19359645
19.53322590 5.48309440 4.30861335
21.04847370 8.65093200 4.41769005
20.73713010 7.89483660 2.95273725
15.08732370 5.89345140 2.78621475
16.27805250 4.71927020 2.89017750
--------------------------------------------------------------------------------------------------------
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 1508459. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2390
Maximum index for augmentation-charges 4246 (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 : 322
total energy-change (2. order) : 0.1510421E+04 (-0.4352764E+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 = 15772.86370722
-Hartree energ DENC = -21290.71905844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93633684
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02039252
eigenvalues EBANDS = -1041.53023272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.42109761 eV
energy without entropy = 1510.40070509 energy(sigma->0) = 1510.41430010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256058E+04 (-0.1178459E+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 = 15772.86370722
-Hartree energ DENC = -21290.71905844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93633684
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02681106
eigenvalues EBANDS = -2297.59513535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.36261352 eV
energy without entropy = 254.33580246 energy(sigma->0) = 254.35367650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6117355E+03 (-0.6075928E+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 = 15772.86370722
-Hartree energ DENC = -21290.71905844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93633684
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02644211
eigenvalues EBANDS = -2909.33031151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37293159 eV
energy without entropy = -357.39937370 energy(sigma->0) = -357.38174563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7589916E+02 (-0.7557236E+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 = 15772.86370722
-Hartree energ DENC = -21290.71905844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93633684
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03393162
eigenvalues EBANDS = -2985.23696399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.27209457 eV
energy without entropy = -433.30602618 energy(sigma->0) = -433.28340511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1749754E+01 (-0.1746941E+01)
number of electron 183.9999995 magnetization
augmentation part 8.2890004 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -21290.71905844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93633684
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03416117
eigenvalues EBANDS = -2986.98694766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02184868 eV
energy without entropy = -435.05600985 energy(sigma->0) = -435.03323574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4583505E+02 (-0.1492866E+02)
number of electron 183.9999993 magnetization
augmentation part 6.4037345 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -21716.35818872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23271713
PAW double counting = 10128.90438471 -9983.41172301
entropy T*S EENTRO = 0.04242879
eigenvalues EBANDS = -2535.70183243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18680072 eV
energy without entropy = -389.22922951 energy(sigma->0) = -389.20094365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3443419E+01 (-0.1252468E+01)
number of electron 183.9999994 magnetization
augmentation part 6.1078929 magnetization
Broyden mixing:
rms(total) = 0.10378E+01 rms(broyden)= 0.10376E+01
rms(prec ) = 0.10627E+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 = 15772.86370722
-Hartree energ DENC = -21856.50194338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43338999
PAW double counting = 15047.97377889 -14903.21471758
entropy T*S EENTRO = 0.04755995
eigenvalues EBANDS = -2399.58686218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74338150 eV
energy without entropy = -385.79094145 energy(sigma->0) = -385.75923481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1416061E+01 (-0.2252863E+00)
number of electron 183.9999994 magnetization
augmentation part 6.2057719 magnetization
Broyden mixing:
rms(total) = 0.42162E+00 rms(broyden)= 0.42157E+00
rms(prec ) = 0.44023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
2.3003 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -21927.28518134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38159970
PAW double counting = 17257.40743066 -17112.86510884
entropy T*S EENTRO = 0.02771247
eigenvalues EBANDS = -2331.09918578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.32732030 eV
energy without entropy = -384.35503278 energy(sigma->0) = -384.33655779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5597797E+00 (-0.7675927E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1757918 magnetization
Broyden mixing:
rms(total) = 0.11696E+00 rms(broyden)= 0.11671E+00
rms(prec ) = 0.13622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
2.3133 1.0361 1.0361 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22011.01462390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.66713577
PAW double counting = 18962.49818931 -18818.26938169
entropy T*S EENTRO = 0.03585082
eigenvalues EBANDS = -2250.79012373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76754061 eV
energy without entropy = -383.80339143 energy(sigma->0) = -383.77949089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.4109218E-01 (-0.4213354E-01)
number of electron 183.9999993 magnetization
augmentation part 6.1653050 magnetization
Broyden mixing:
rms(total) = 0.76635E-01 rms(broyden)= 0.76435E-01
rms(prec ) = 0.93328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.2570 1.4300 1.0358 1.0358 0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22026.60079759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06946203
PAW double counting = 19010.68802414 -18866.42651622
entropy T*S EENTRO = 0.02880283
eigenvalues EBANDS = -2235.59083644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72644843 eV
energy without entropy = -383.75525126 energy(sigma->0) = -383.73604938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3061250E-01 (-0.2128387E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1641840 magnetization
Broyden mixing:
rms(total) = 0.65591E-01 rms(broyden)= 0.65516E-01
rms(prec ) = 0.80588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
2.0237 2.0237 1.0678 1.0678 0.7763 0.7763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22041.21540434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32252411
PAW double counting = 19002.60140353 -18858.27917289
entropy T*S EENTRO = 0.03928289
eigenvalues EBANDS = -2221.26988204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69583594 eV
energy without entropy = -383.73511883 energy(sigma->0) = -383.70893023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.2391608E-01 (-0.1075304E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1613993 magnetization
Broyden mixing:
rms(total) = 0.69243E-01 rms(broyden)= 0.68969E-01
rms(prec ) = 0.80795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.3173 2.3173 1.1427 1.1427 1.0507 0.5286 0.5286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22059.12199954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63596873
PAW double counting = 18987.27827251 -18842.90887291
entropy T*S EENTRO = 0.03872001
eigenvalues EBANDS = -2203.69942147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67191986 eV
energy without entropy = -383.71063987 energy(sigma->0) = -383.68482653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9323386E-02 (-0.5507514E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1615573 magnetization
Broyden mixing:
rms(total) = 0.74267E-01 rms(broyden)= 0.74166E-01
rms(prec ) = 0.83319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
2.5291 2.5291 1.1278 1.1278 0.9973 0.5693 0.5693 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22073.88825800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88854401
PAW double counting = 18988.39203371 -18843.98676500
entropy T*S EENTRO = 0.04083618
eigenvalues EBANDS = -2189.21440018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66259647 eV
energy without entropy = -383.70343265 energy(sigma->0) = -383.67620853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.6893853E-02 (-0.8244324E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1609202 magnetization
Broyden mixing:
rms(total) = 0.22154E-01 rms(broyden)= 0.21542E-01
rms(prec ) = 0.30693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.6828 2.6828 1.0697 1.0697 1.0372 1.0372 0.5851 0.5851 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22080.41747898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96958728
PAW double counting = 18974.83297757 -18830.40923788
entropy T*S EENTRO = 0.04046095
eigenvalues EBANDS = -2182.77742436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65570262 eV
energy without entropy = -383.69616357 energy(sigma->0) = -383.66918960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6302806E-02 (-0.1035699E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1589885 magnetization
Broyden mixing:
rms(total) = 0.22880E-01 rms(broyden)= 0.22853E-01
rms(prec ) = 0.29501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
3.3834 2.5693 1.3086 1.3086 1.0421 1.0421 1.0051 0.5504 0.5504 0.3740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22089.28093033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08496674
PAW double counting = 18963.40890405 -18818.97647779
entropy T*S EENTRO = 0.03922305
eigenvalues EBANDS = -2174.04310396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66200543 eV
energy without entropy = -383.70122847 energy(sigma->0) = -383.67507977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1162003E-01 (-0.1524790E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1572873 magnetization
Broyden mixing:
rms(total) = 0.26691E-01 rms(broyden)= 0.26542E-01
rms(prec ) = 0.30491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
3.7265 2.4843 1.9324 1.3093 1.0254 1.0254 0.7713 0.7713 0.5748 0.5748
0.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22101.25466078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19865171
PAW double counting = 18942.92788312 -18798.48542272
entropy T*S EENTRO = 0.04231224
eigenvalues EBANDS = -2162.20780185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67362546 eV
energy without entropy = -383.71593770 energy(sigma->0) = -383.68772954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8825563E-02 (-0.7094450E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1567012 magnetization
Broyden mixing:
rms(total) = 0.86370E-02 rms(broyden)= 0.85617E-02
rms(prec ) = 0.11250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
4.5145 2.3643 2.2609 1.3479 1.1203 1.1203 0.9690 0.9690 0.5680 0.5680
0.5745 0.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22106.95899047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23748733
PAW double counting = 18940.83587393 -18796.39369964
entropy T*S EENTRO = 0.04101132
eigenvalues EBANDS = -2156.54954630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68245102 eV
energy without entropy = -383.72346234 energy(sigma->0) = -383.69612146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1028939E-01 (-0.2995042E-03)
number of electron 183.9999993 magnetization
augmentation part 6.1581719 magnetization
Broyden mixing:
rms(total) = 0.11770E-01 rms(broyden)= 0.11723E-01
rms(prec ) = 0.13490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
5.1334 2.4813 2.4813 1.2990 1.2990 1.0637 1.0637 0.9521 0.7111 0.7111
0.5570 0.5570 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22112.07651155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25078585
PAW double counting = 18934.52275605 -18790.07530513
entropy T*S EENTRO = 0.04081344
eigenvalues EBANDS = -2151.46069188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69274041 eV
energy without entropy = -383.73355385 energy(sigma->0) = -383.70634489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5962237E-02 (-0.8748622E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1576188 magnetization
Broyden mixing:
rms(total) = 0.46315E-02 rms(broyden)= 0.46056E-02
rms(prec ) = 0.56079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
5.5878 2.5359 2.5359 1.2588 1.2588 1.1886 1.0702 1.0702 0.8421 0.5609
0.5609 0.6587 0.6587 0.3886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22114.25433834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25746764
PAW double counting = 18936.35993960 -18791.91328825
entropy T*S EENTRO = 0.04158268
eigenvalues EBANDS = -2149.29547879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69870265 eV
energy without entropy = -383.74028533 energy(sigma->0) = -383.71256354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3922533E-02 (-0.2762306E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1570990 magnetization
Broyden mixing:
rms(total) = 0.24316E-02 rms(broyden)= 0.24190E-02
rms(prec ) = 0.33631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
6.6262 3.0788 2.4229 1.5780 1.2976 1.2976 1.0369 1.0369 0.9119 0.9119
0.6967 0.6967 0.5582 0.5582 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22115.22812091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25801120
PAW double counting = 18939.28971364 -18794.84270133
entropy T*S EENTRO = 0.04171296
eigenvalues EBANDS = -2148.32665354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70262518 eV
energy without entropy = -383.74433814 energy(sigma->0) = -383.71652950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5657262E-02 (-0.2830607E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1569960 magnetization
Broyden mixing:
rms(total) = 0.17973E-02 rms(broyden)= 0.17945E-02
rms(prec ) = 0.23136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
7.1698 3.2721 2.3509 2.1029 1.0924 1.0924 1.1575 1.1575 1.0244 0.9537
0.9537 0.6759 0.6759 0.5588 0.5588 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.25114024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24870622
PAW double counting = 18942.31926117 -18797.87159061
entropy T*S EENTRO = 0.04188068
eigenvalues EBANDS = -2147.30081248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70828244 eV
energy without entropy = -383.75016312 energy(sigma->0) = -383.72224267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2743341E-02 (-0.1507386E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1570336 magnetization
Broyden mixing:
rms(total) = 0.11836E-02 rms(broyden)= 0.11809E-02
rms(prec ) = 0.15470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
7.6200 3.9352 2.3858 2.3858 1.4503 1.4503 1.0144 1.0144 1.0494 1.0494
1.0703 0.9327 0.6713 0.6713 0.5592 0.5592 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.51777560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24328363
PAW double counting = 18943.38243567 -18798.93400874
entropy T*S EENTRO = 0.04193461
eigenvalues EBANDS = -2147.03230818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71102579 eV
energy without entropy = -383.75296040 energy(sigma->0) = -383.72500399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2359687E-02 (-0.1579837E-04)
number of electron 183.9999993 magnetization
augmentation part 6.1570329 magnetization
Broyden mixing:
rms(total) = 0.10338E-02 rms(broyden)= 0.10333E-02
rms(prec ) = 0.11802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
7.7823 4.1260 2.4902 2.4902 1.7427 1.2478 1.0461 1.0461 1.0726 0.9883
0.9883 0.8809 0.8809 0.3887 0.5591 0.5591 0.6756 0.6756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.66270563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23782424
PAW double counting = 18943.61440482 -18799.16585975
entropy T*S EENTRO = 0.04210189
eigenvalues EBANDS = -2146.88456385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71338547 eV
energy without entropy = -383.75548736 energy(sigma->0) = -383.72741943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4359008E-03 (-0.1823262E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1569572 magnetization
Broyden mixing:
rms(total) = 0.60507E-03 rms(broyden)= 0.60217E-03
rms(prec ) = 0.73465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
8.1284 4.4266 2.6558 2.6558 1.5568 1.5568 1.2690 1.2690 1.0742 1.0742
1.0204 1.0204 0.9533 0.3887 0.5591 0.5591 0.6762 0.6762 0.7307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.71321332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23816729
PAW double counting = 18943.56622656 -18799.11770818
entropy T*S EENTRO = 0.04214271
eigenvalues EBANDS = -2146.83484925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71382137 eV
energy without entropy = -383.75596408 energy(sigma->0) = -383.72786894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.5168988E-03 (-0.4027339E-05)
number of electron 183.9999993 magnetization
augmentation part 6.1568700 magnetization
Broyden mixing:
rms(total) = 0.80953E-03 rms(broyden)= 0.80803E-03
rms(prec ) = 0.88069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6823
8.2727 4.8403 2.6739 2.6739 1.8326 1.4021 1.0844 1.0844 1.0986 1.0986
1.1507 0.9936 0.8809 0.8809 0.3887 0.5591 0.5591 0.8299 0.6703 0.6703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.76776338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23778651
PAW double counting = 18943.22161124 -18798.77297712
entropy T*S EENTRO = 0.04210483
eigenvalues EBANDS = -2146.78051316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71433827 eV
energy without entropy = -383.75644310 energy(sigma->0) = -383.72837322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1428231E-03 (-0.4612786E-06)
number of electron 183.9999993 magnetization
augmentation part 6.1568758 magnetization
Broyden mixing:
rms(total) = 0.48776E-03 rms(broyden)= 0.48747E-03
rms(prec ) = 0.53591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6880
8.4650 5.0817 2.8849 2.5354 2.0145 1.0831 1.0831 1.3347 1.3347 1.0894
1.0894 0.9387 0.9387 0.3887 0.5591 0.5591 0.6717 0.6717 0.9581 0.9581
0.8083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.77935023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23757613
PAW double counting = 18942.95347476 -18798.50497733
entropy T*S EENTRO = 0.04216900
eigenvalues EBANDS = -2146.76878625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71448110 eV
energy without entropy = -383.75665010 energy(sigma->0) = -383.72853743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9394420E-04 (-0.9270227E-06)
number of electron 183.9999993 magnetization
augmentation part 6.1569167 magnetization
Broyden mixing:
rms(total) = 0.29598E-03 rms(broyden)= 0.29426E-03
rms(prec ) = 0.34389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6872
8.5608 5.4513 2.9914 2.4617 2.1028 1.7692 1.0374 1.0374 1.1639 1.1639
0.9506 0.9506 0.9954 0.9954 0.3887 0.5591 0.5591 0.9171 0.9171 0.6722
0.6722 0.8021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.78815879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23739250
PAW double counting = 18942.78104436 -18798.33253818
entropy T*S EENTRO = 0.04221279
eigenvalues EBANDS = -2146.75994053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71457504 eV
energy without entropy = -383.75678783 energy(sigma->0) = -383.72864597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7104745E-04 (-0.1768101E-06)
number of electron 183.9999993 magnetization
augmentation part 6.1569260 magnetization
Broyden mixing:
rms(total) = 0.23446E-03 rms(broyden)= 0.23422E-03
rms(prec ) = 0.26704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
8.6713 5.7881 3.2702 2.4888 2.4888 1.7032 0.9682 0.9682 1.2336 1.2336
0.9900 0.9900 1.1506 1.1090 1.1090 0.3887 0.5591 0.5591 0.6728 0.6728
0.9064 0.8410 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.78839883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23705935
PAW double counting = 18942.68661185 -18798.23812647
entropy T*S EENTRO = 0.04221737
eigenvalues EBANDS = -2146.75942217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71464609 eV
energy without entropy = -383.75686345 energy(sigma->0) = -383.72871854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6724377E-04 (-0.2063939E-06)
number of electron 183.9999993 magnetization
augmentation part 6.1569410 magnetization
Broyden mixing:
rms(total) = 0.20019E-03 rms(broyden)= 0.20016E-03
rms(prec ) = 0.22127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7481
8.7610 6.1439 3.6321 2.5185 2.5185 1.9258 1.5786 1.0263 1.0263 1.1452
1.1452 1.0244 1.0244 0.9994 0.9994 0.3887 0.5591 0.5591 1.0368 0.6726
0.6726 0.9207 0.8375 0.8375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.79892933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23698225
PAW double counting = 18942.56761894 -18798.11913255
entropy T*S EENTRO = 0.04224294
eigenvalues EBANDS = -2146.74890840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71471333 eV
energy without entropy = -383.75695627 energy(sigma->0) = -383.72879431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2807777E-04 (-0.1685071E-06)
number of electron 183.9999993 magnetization
augmentation part 6.1569206 magnetization
Broyden mixing:
rms(total) = 0.92380E-04 rms(broyden)= 0.91710E-04
rms(prec ) = 0.10256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7642
8.8011 6.4246 3.8924 2.6041 2.6041 1.8766 1.8766 1.0102 1.0102 1.1933
1.1933 1.2139 1.1144 1.1144 0.9420 0.9420 0.3887 0.5591 0.5591 0.9323
0.8783 0.8783 0.6728 0.6728 0.7510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.81268895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23723733
PAW double counting = 18942.68171569 -18798.23324661
entropy T*S EENTRO = 0.04224688
eigenvalues EBANDS = -2146.73541855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71474141 eV
energy without entropy = -383.75698829 energy(sigma->0) = -383.72882370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1137869E-04 (-0.6024263E-07)
number of electron 183.9999993 magnetization
augmentation part 6.1569124 magnetization
Broyden mixing:
rms(total) = 0.10334E-03 rms(broyden)= 0.10325E-03
rms(prec ) = 0.11089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7864
8.9305 6.7152 4.3133 2.6059 2.6059 1.9910 1.9910 1.0445 1.0445 1.2901
1.2901 1.2978 1.0810 1.0810 0.9605 0.9605 0.3887 0.5591 0.5591 0.9279
0.9279 0.9593 0.6727 0.6727 0.7881 0.7881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.81787759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23732911
PAW double counting = 18942.75658984 -18798.30811918
entropy T*S EENTRO = 0.04225603
eigenvalues EBANDS = -2146.73034381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71475279 eV
energy without entropy = -383.75700882 energy(sigma->0) = -383.72883813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5153457E-05 (-0.2863704E-07)
number of electron 183.9999993 magnetization
augmentation part 6.1569124 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15772.86370722
-Hartree energ DENC = -22116.81950513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23729013
PAW double counting = 18942.73210497 -18798.28361340
entropy T*S EENTRO = 0.04226345
eigenvalues EBANDS = -2146.72871078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71475794 eV
energy without entropy = -383.75702139 energy(sigma->0) = -383.72884576
--------------------------------------------------------------------------------------------------------
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 -57.2445 2 -57.2802 3 -57.3573 4 -57.9716 5 -57.8772
6 -58.2958 7 -92.9217 8 -92.9418 9 -93.1294 10 -92.9519
11 -92.9208 12 -93.5874 13 -93.8752 14 -93.4061 15 -93.0108
16 -93.1469 17 -79.2276 18 -79.7092 19 -79.8912 20 -79.5038
21 -80.0573 22 -80.1399 23 -80.8409 24 -80.5541 25 -72.1035
26 -72.3086 27 -72.4699 28 -72.1694 29 -72.6551 30 -72.3501
31 -41.3558 32 -41.2711 33 -43.3106 34 -41.0947 35 -41.0573
36 -41.1126 37 -41.1792 38 -41.1740 39 -41.1802 40 -44.2037
41 -43.7097 42 -39.9055 43 -39.8150 44 -39.9751 45 -39.9662
46 -39.8910 47 -39.9386 48 -43.0127 49 -43.0367 50 -43.1462
51 -43.1641 52 -42.0702 53 -41.9951 54 -43.9296 55 -41.6715
56 -41.6292 57 -41.7151 58 -42.1113 59 -42.0813 60 -42.0594
61 -45.1439 62 -44.9740 63 -40.1524 64 -40.1256 65 -40.0871
66 -40.0537 67 -40.0804 68 -40.0820 69 -43.3997 70 -43.3624
71 -43.0736 72 -43.0875
E-fermi : -5.3184 XC(G=0): -1.0293 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3609 2.00000
2 -24.8262 2.00000
3 -24.5680 2.00000
4 -24.3907 2.00000
5 -24.0427 2.00000
6 -23.9855 2.00000
7 -23.7797 2.00000
8 -23.4556 2.00000
9 -20.8237 2.00000
10 -20.6324 2.00000
11 -20.5120 2.00000
12 -20.4554 2.00000
13 -19.8095 2.00000
14 -19.6548 2.00000
15 -17.5855 2.00000
16 -17.1092 2.00000
17 -16.8128 2.00000
18 -16.7071 2.00000
19 -16.3266 2.00000
20 -16.0120 2.00000
21 -14.1427 2.00000
22 -13.7501 2.00000
23 -13.5124 2.00000
24 -13.0121 2.00000
25 -12.9119 2.00000
26 -12.8827 2.00000
27 -12.7269 2.00000
28 -12.5815 2.00000
29 -12.2285 2.00000
30 -12.0504 2.00000
31 -11.8014 2.00000
32 -11.7160 2.00000
33 -11.5856 2.00000
34 -11.5043 2.00000
35 -11.4813 2.00000
36 -11.4298 2.00000
37 -10.9050 2.00000
38 -10.5386 2.00000
39 -10.4684 2.00000
40 -10.3578 2.00000
41 -10.1495 2.00000
42 -10.0353 2.00000
43 -9.8576 2.00000
44 -9.7972 2.00000
45 -9.7408 2.00000
46 -9.7232 2.00000
47 -9.6597 2.00000
48 -9.6021 2.00000
49 -9.4867 2.00000
50 -9.4668 2.00000
51 -9.3617 2.00000
52 -9.2392 2.00000
53 -9.1599 2.00000
54 -9.1204 2.00000
55 -9.0216 2.00000
56 -8.9496 2.00000
57 -8.8416 2.00000
58 -8.7762 2.00000
59 -8.7606 2.00000
60 -8.5600 2.00000
61 -8.5328 2.00000
62 -8.5040 2.00000
63 -8.3866 2.00000
64 -8.2828 2.00000
65 -8.2323 2.00000
66 -8.2049 2.00000
67 -8.0649 2.00000
68 -7.8811 2.00000
69 -7.8406 2.00000
70 -7.7213 2.00000
71 -7.5690 2.00000
72 -7.5217 2.00000
73 -7.4667 2.00000
74 -7.4200 2.00000
75 -7.3616 2.00000
76 -7.2488 2.00000
77 -7.1935 2.00000
78 -7.1688 2.00000
79 -7.0190 2.00000
80 -6.9686 2.00000
81 -6.7792 2.00000
82 -6.6043 2.00000
83 -6.4775 2.00000
84 -6.4201 2.00000
85 -6.2842 2.00000
86 -6.2458 2.00000
87 -6.1855 2.00000
88 -5.7818 2.00504
89 -5.7606 2.00763
90 -5.5242 2.05576
91 -5.5081 2.03785
92 -5.4513 1.89371
93 -1.0639 -0.00000
94 -0.6095 -0.00000
95 -0.4488 -0.00000
96 -0.3686 -0.00000
97 -0.3354 -0.00000
98 -0.2154 -0.00000
99 -0.1187 -0.00000
100 0.0991 0.00000
101 0.1365 0.00000
102 0.1502 0.00000
103 0.1929 0.00000
104 0.2915 0.00000
105 0.3370 0.00000
106 0.3839 0.00000
107 0.4241 0.00000
108 0.4536 0.00000
109 0.4857 0.00000
110 0.5197 0.00000
111 0.5515 0.00000
112 0.6032 0.00000
113 0.6280 0.00000
114 0.6471 0.00000
115 0.7267 0.00000
116 0.7415 0.00000
117 0.7531 0.00000
118 0.7858 0.00000
119 0.8189 0.00000
120 0.8794 0.00000
121 0.8984 0.00000
122 0.9334 0.00000
123 0.9520 0.00000
124 0.9727 0.00000
125 0.9995 0.00000
126 1.0253 0.00000
127 1.0614 0.00000
128 1.0782 0.00000
129 1.0980 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
10.159 13.509 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.509 17.962 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.299 -0.002 0.001 8.412 0.004 -0.002
-0.003 -0.004 -0.002 -4.294 -0.002 0.004 8.403 0.003
-0.001 -0.002 0.001 -0.002 -4.292 -0.002 0.003 8.400
-0.002 -0.003 8.412 0.004 -0.002 -18.594 -0.008 0.004
0.009 0.012 0.004 8.403 0.003 -0.008 -18.578 -0.007
0.005 0.006 -0.002 0.003 8.400 0.004 -0.007 -18.572
total augmentation occupancy for first ion, spin component: 1
7.269 -3.081 0.058 -0.172 -0.109 0.008 -0.027 -0.017
-3.081 1.331 -0.042 0.139 0.082 -0.004 0.015 0.009
0.058 -0.042 1.593 -0.002 0.001 0.139 0.005 -0.003
-0.172 0.139 -0.002 1.598 -0.007 0.005 0.129 0.003
-0.109 0.082 0.001 -0.007 1.599 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.017 0.009 -0.003 0.003 0.126 -0.000 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 4793.57539 5330.19431 5649.08161 1916.24127 944.71670 -2168.99715
Hartree 6549.84169 7403.65892 8163.32149 1646.87065 772.69101 -1987.45319
E(xc) -723.04600 -723.80165 -725.00142 0.69636 0.41077 -0.19023
Local -13277.57608-14710.93995-15848.82743 -3537.11441 -1690.04232 4161.14949
n-local -65.14258 -62.90356 -66.41752 0.58392 0.57914 0.52280
augment 8.17436 9.79465 13.54935 -1.37935 -1.09866 -0.16814
Kinetic 2690.13507 2729.96389 2789.95418 -25.40934 -27.07019 -4.88241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2754015 -11.2706515 -11.5769987 0.4891018 0.1864592 -0.0188360
in kB -2.0072436 -2.0063980 -2.0609339 0.0870698 0.0331934 -0.0033532
external PRESSURE = -2.0248585 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
-----------------------------------------------------------------------------------------------
0.112E+03 -.289E+02 0.113E+03 -.111E+03 0.282E+02 -.110E+03 -.146E+01 0.655E+00 -.302E+01 -.207E-03 -.640E-04 -.545E-06
-.339E+01 0.156E+03 -.741E+02 0.229E+01 -.153E+03 0.732E+02 0.112E+01 -.287E+01 0.891E+00 -.236E-03 -.101E-03 0.121E-04
0.163E+02 0.130E+03 0.261E+02 -.178E+02 -.127E+03 -.256E+02 0.149E+01 -.257E+01 -.489E+00 -.107E-03 -.464E-04 -.295E-04
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-.106E+03 0.478E+02 -.174E+03 0.106E+03 -.469E+02 0.171E+03 0.674E+00 -.880E+00 0.278E+01 -.114E-04 0.895E-05 0.627E-04
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0.329E+02 0.291E+02 -.198E+00 -.290E+02 -.302E+02 0.100E-01 -.393E+01 0.106E+01 0.153E+00 -.481E-03 -.130E-03 -.420E-04
0.662E+02 0.182E+02 0.474E+02 -.665E+02 -.210E+02 -.487E+02 0.336E+00 0.281E+01 0.127E+01 -.114E-03 -.289E-04 -.123E-03
0.173E+03 -.138E+03 -.230E+02 -.175E+03 0.141E+03 0.238E+02 0.201E+01 -.222E+01 -.749E+00 -.110E-03 -.311E-03 -.553E-04
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0.287E+02 0.138E+03 -.675E+02 -.305E+02 -.139E+03 0.690E+02 0.177E+01 0.114E+01 -.158E+01 -.112E-03 0.388E-04 0.290E-03
-.144E+03 0.155E+03 -.508E+02 0.145E+03 -.156E+03 0.518E+02 -.172E+01 0.101E+01 -.960E+00 -.110E-03 -.503E-04 0.977E-04
0.876E+02 -.199E+03 -.275E+03 -.114E+03 0.206E+03 0.302E+03 0.266E+02 -.748E+01 -.266E+02 -.309E-03 -.170E-03 -.534E-04
0.167E+03 -.651E+02 0.675E+02 -.167E+03 0.635E+02 -.820E+02 0.656E+00 0.164E+01 0.145E+02 -.501E-03 -.268E-03 -.687E-04
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0.134E+03 -.216E+03 0.258E+03 -.164E+03 0.234E+03 -.274E+03 0.305E+02 -.184E+02 0.159E+02 -.137E-03 -.891E-05 -.126E-03
0.865E+02 -.758E+02 0.113E+02 -.115E+03 0.538E+02 -.102E+02 0.283E+02 0.221E+02 -.113E+01 0.571E-04 0.810E-04 -.923E-04
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0.128E+03 0.523E+02 -.528E+02 -.128E+03 -.532E+02 0.532E+02 -.642E+00 0.937E+00 -.371E+00 -.264E-03 -.113E-03 -.214E-03
0.141E+03 0.103E+03 0.161E+03 -.142E+03 -.118E+03 -.160E+03 0.131E+01 0.150E+02 -.137E+01 -.146E-03 -.178E-03 0.229E-03
0.191E+03 -.201E+02 -.108E+03 -.187E+03 0.111E+02 0.119E+03 -.413E+01 0.898E+01 -.113E+02 0.102E-03 -.700E-04 -.681E-04
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-.252E+03 0.586E+02 0.563E+02 0.255E+03 -.699E+02 -.512E+02 -.312E+01 0.113E+02 -.514E+01 -.902E-04 0.615E-04 0.187E-04
0.671E+02 0.180E+03 0.821E+02 -.727E+02 -.184E+03 -.691E+02 0.560E+01 0.447E+01 -.130E+02 -.176E-03 -.580E-04 -.249E-03
0.402E+02 0.366E+02 0.705E+02 -.417E+02 -.400E+02 -.742E+02 0.146E+01 0.337E+01 0.378E+01 -.558E-04 -.270E-04 -.117E-04
0.531E+02 -.708E+02 0.391E+02 -.553E+02 0.754E+02 -.403E+02 0.224E+01 -.463E+01 0.127E+01 -.503E-04 -.150E-04 -.101E-05
-.592E+02 -.630E+02 -.347E+02 0.666E+02 0.661E+02 0.336E+02 -.736E+01 -.315E+01 0.101E+01 -.238E-05 0.194E-06 0.536E-06
0.140E+02 0.759E+02 0.288E+02 -.153E+02 -.797E+02 -.324E+02 0.126E+01 0.380E+01 0.357E+01 -.656E-04 -.396E-04 -.997E-05
0.190E+02 0.455E+02 -.698E+02 -.213E+02 -.469E+02 0.745E+02 0.229E+01 0.138E+01 -.467E+01 -.729E-04 -.273E-04 0.176E-04
-.507E+02 0.378E+02 -.325E+02 0.560E+02 -.379E+02 0.332E+02 -.529E+01 0.157E+00 -.776E+00 -.197E-04 -.318E-04 0.117E-04
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0.253E+02 0.504E+02 0.624E+02 -.267E+02 -.528E+02 -.670E+02 0.135E+01 0.241E+01 0.461E+01 -.398E-04 -.214E-04 -.294E-04
0.582E+01 0.670E+02 -.418E+02 -.672E+01 -.706E+02 0.458E+02 0.887E+00 0.351E+01 -.400E+01 -.293E-04 -.386E-04 0.176E-04
-.798E+02 -.493E+02 -.472E+02 0.877E+02 0.518E+02 0.481E+02 -.781E+01 -.246E+01 -.951E+00 0.507E-04 0.160E-04 0.809E-05
-.601E+02 -.307E+02 0.561E+02 0.680E+02 0.310E+02 -.577E+02 -.797E+01 -.296E+00 0.162E+01 -.476E-04 0.891E-06 -.250E-04
0.262E+02 -.494E+02 -.381E+02 -.263E+02 0.513E+02 0.406E+02 0.575E-01 -.186E+01 -.246E+01 -.493E-04 -.534E-04 -.357E-05
0.539E+02 -.400E+02 0.319E+02 -.557E+02 0.412E+02 -.341E+02 0.180E+01 -.117E+01 0.224E+01 -.264E-04 -.709E-04 0.121E-04
0.224E+02 0.527E+02 -.278E+02 -.228E+02 -.558E+02 0.282E+02 0.424E+00 0.304E+01 -.491E+00 -.465E-05 0.503E-04 -.302E-04
-.718E+01 -.631E+01 -.515E+02 0.919E+01 0.752E+01 0.536E+02 -.199E+01 -.120E+01 -.209E+01 -.583E-04 -.106E-04 -.305E-04
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0.478E+02 0.504E+02 -.466E+01 -.501E+02 -.523E+02 0.546E+01 0.231E+01 0.188E+01 -.805E+00 0.317E-04 0.751E-04 -.210E-04
-.310E+02 -.295E+01 0.685E+02 0.368E+02 0.494E+01 -.724E+02 -.575E+01 -.199E+01 0.386E+01 -.179E-03 -.600E-04 0.128E-03
0.880E+02 -.225E+02 0.490E+02 -.939E+02 0.257E+02 -.514E+02 0.596E+01 -.324E+01 0.239E+01 0.131E-03 -.834E-04 0.964E-04
0.333E+02 -.793E+02 -.320E+02 -.335E+02 0.863E+02 0.337E+02 0.170E+00 -.699E+01 -.169E+01 0.169E-04 -.158E-03 -.549E-04
0.929E+02 0.175E+02 0.231E+02 -.988E+02 -.195E+02 -.266E+02 0.597E+01 0.200E+01 0.346E+01 0.144E-03 0.412E-04 0.415E-04
-.973E+02 0.148E+02 -.737E+01 0.102E+03 -.166E+02 0.865E+01 -.480E+01 0.177E+01 -.129E+01 -.155E-04 0.185E-04 0.287E-05
-.358E+02 -.922E+01 0.829E+02 0.357E+02 0.926E+01 -.882E+02 0.811E-01 -.415E-01 0.528E+01 -.206E-04 0.192E-04 -.138E-04
0.145E+02 -.928E+02 0.948E+01 -.140E+02 0.101E+03 -.100E+02 -.474E+00 -.777E+01 0.534E+00 0.835E-05 0.932E-04 -.224E-04
-.774E+02 0.368E+02 -.385E+02 0.820E+02 -.395E+02 0.387E+02 -.468E+01 0.263E+01 -.259E+00 0.297E-05 0.707E-06 0.305E-04
0.173E+02 0.488E+02 -.563E+02 -.211E+02 -.523E+02 0.578E+02 0.383E+01 0.349E+01 -.152E+01 -.147E-04 -.153E-04 0.282E-04
-.234E+02 -.311E+02 -.767E+02 0.236E+02 0.350E+02 0.804E+02 -.123E+00 -.390E+01 -.367E+01 0.277E-06 0.299E-05 0.223E-04
-.142E+02 -.763E+02 -.408E+02 0.135E+02 0.814E+02 0.422E+02 0.760E+00 -.512E+01 -.140E+01 -.782E-05 -.354E-04 0.108E-04
-.856E+02 -.587E+01 -.328E+02 0.908E+02 0.476E+01 0.336E+02 -.522E+01 0.111E+01 -.748E+00 -.243E-04 -.945E-05 0.107E-04
0.204E+01 0.632E+01 -.703E+02 -.481E+01 -.929E+01 0.738E+02 0.277E+01 0.297E+01 -.356E+01 0.987E-05 0.891E-05 -.506E-05
0.428E+02 -.122E+03 0.816E+01 -.457E+02 0.130E+03 -.861E+01 0.292E+01 -.779E+01 0.441E+00 -.120E-04 -.121E-04 -.891E-05
-.813E+02 -.958E+02 -.179E+02 0.860E+02 0.102E+03 0.209E+02 -.468E+01 -.619E+01 -.298E+01 -.668E-04 -.102E-03 -.581E-04
0.336E+02 0.769E+01 0.467E+02 -.365E+02 -.773E+01 -.476E+02 0.295E+01 0.411E-01 0.903E+00 -.494E-04 0.286E-04 -.323E-04
-.319E+02 -.577E+01 0.640E+02 0.337E+02 0.644E+01 -.664E+02 -.181E+01 -.670E+00 0.241E+01 -.359E-04 0.398E-04 -.431E-04
-.137E+02 0.543E+02 -.348E+02 0.148E+02 -.564E+02 0.367E+02 -.117E+01 0.211E+01 -.190E+01 -.277E-04 -.299E-04 0.736E-04
0.307E+02 0.202E+02 -.223E+02 -.330E+02 -.186E+02 0.237E+02 0.232E+01 -.156E+01 -.138E+01 -.600E-04 0.426E-05 0.517E-04
-.375E+02 0.237E+02 -.495E+02 0.381E+02 -.234E+02 0.525E+02 -.563E+00 -.224E+00 -.300E+01 -.140E-04 -.803E-05 0.664E-04
-.325E+02 0.596E+02 0.877E+01 0.327E+02 -.625E+02 -.962E+01 -.270E+00 0.294E+01 0.846E+00 -.282E-04 -.272E-04 0.761E-05
-.752E+02 -.488E+02 -.252E+02 0.781E+02 0.545E+02 0.285E+02 -.293E+01 -.576E+01 -.328E+01 0.151E-04 0.497E-04 0.315E-04
-.472E+02 0.558E+01 0.875E+02 0.479E+02 -.521E+01 -.947E+02 -.692E+00 -.361E+00 0.720E+01 -.963E-05 0.146E-04 -.583E-04
0.589E+02 -.409E+01 0.618E+02 -.636E+02 0.728E+01 -.660E+02 0.479E+01 -.321E+01 0.425E+01 -.152E-03 0.618E-04 -.131E-03
-.317E+02 0.784E+02 0.509E+02 0.352E+02 -.835E+02 -.544E+02 -.361E+01 0.508E+01 0.352E+01 0.423E-04 -.132E-03 -.118E-03
-----------------------------------------------------------------------------------------------
-.103E+03 -.600E+02 0.512E+01 -.291E-12 -.199E-12 -.206E-12 0.103E+03 0.600E+02 -.514E+01 -.488E-02 -.139E-02 -.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.85636 11.12398 6.19924 0.008730 0.004417 -0.013584
10.72408 8.88893 8.37908 0.015849 -0.008925 0.013783
13.63717 9.73062 5.91403 -0.000896 -0.014953 0.004916
18.87009 12.72772 5.24545 0.007361 0.000333 -0.001500
17.90250 10.83971 7.53106 -0.007800 0.003764 -0.004143
19.24158 14.83731 7.55176 0.001544 -0.003915 -0.001402
10.16013 10.59470 7.85875 -0.119270 -0.025727 -0.034254
12.70501 11.33780 6.13379 0.016835 0.002151 0.000233
6.99891 10.65188 8.37207 -0.095327 0.003829 0.036330
5.73492 8.92222 10.49729 -0.007245 0.000628 -0.008938
6.42398 7.73446 7.75831 -0.010636 -0.000199 -0.008960
17.57825 11.47879 5.80676 -0.005243 0.036464 0.024034
18.69878 14.49705 5.79360 0.008716 0.005771 -0.001080
17.40485 8.97869 3.70701 -0.004827 0.022739 0.025080
16.47278 6.29173 4.70379 -0.038136 -0.045311 -0.054084
19.41834 6.91162 4.73044 -0.046812 0.007879 0.014942
10.55316 11.72827 8.99807 0.011978 0.023605 0.025730
8.50589 10.56591 7.75170 0.194245 -0.003839 -0.029104
13.09486 12.03791 7.61675 -0.003470 -0.016509 0.021803
13.09272 12.37182 4.89118 0.017627 -0.026462 -0.008020
16.07908 12.21384 5.72506 0.010364 0.005031 0.002599
17.59330 10.19037 4.80100 -0.017314 -0.049287 -0.050255
17.05267 14.79421 5.62201 0.005725 -0.001746 0.002719
19.53089 15.48395 4.74516 -0.001465 0.002040 -0.001389
6.40898 9.08797 8.88507 0.007994 0.023401 -0.002480
6.24092 8.15674 6.10121 0.017050 0.002317 0.003690
4.22126 9.70298 10.80057 0.018576 0.003696 -0.002475
17.78006 7.41816 4.35211 0.058664 0.020302 0.017461
20.64787 7.83654 3.96304 0.004240 -0.003815 -0.008507
15.75631 5.43068 3.39853 -0.007032 -0.014693 -0.021692
10.55924 10.40940 5.41335 -0.008843 -0.004861 0.002605
10.39207 12.09234 5.94258 -0.007121 -0.002695 -0.001677
11.45011 12.09530 8.85560 0.006327 -0.001055 0.001508
10.46441 8.11665 7.63926 -0.006386 0.002596 -0.005059
10.25272 8.61215 9.33458 -0.006103 -0.000561 -0.000871
11.81472 8.86409 8.52963 -0.024298 0.002289 -0.001324
14.71884 9.92219 5.86949 -0.008040 -0.013960 0.005928
13.35163 9.24258 4.97001 -0.011469 -0.011195 -0.005173
13.45024 9.02134 6.73246 -0.015367 -0.013382 0.013351
14.02071 12.31953 7.70895 -0.000126 -0.020914 -0.003841
14.05281 12.39084 4.71489 0.001756 -0.017482 -0.007730
6.94597 11.53471 9.57688 -0.001538 0.005358 0.003651
6.12955 11.21240 7.29878 -0.011639 0.005143 -0.001354
5.53350 7.46084 10.71145 0.003399 -0.000487 -0.000900
6.68078 9.50543 11.48775 0.011951 0.006515 0.002211
7.72096 7.00204 7.84595 0.008322 -0.002819 0.000107
5.29537 6.84329 8.15829 -0.002824 0.004502 -0.000452
7.05149 8.45150 5.56208 -0.006268 -0.001062 0.002742
5.40178 8.62669 5.77057 -0.005788 0.007407 -0.004090
4.19768 10.69543 11.02426 0.004106 0.000514 -0.001722
3.38053 9.42691 10.29796 -0.002286 -0.001884 -0.000639
19.87215 12.36099 5.52579 0.010553 0.005049 -0.007743
18.84329 12.74297 4.14063 0.005432 0.000963 0.003578
16.16536 13.19499 5.65852 0.012018 0.019641 0.000744
18.86536 10.30756 7.57465 -0.006030 -0.000644 0.007065
17.11777 10.13028 7.83498 -0.007154 0.005454 -0.002677
17.92891 11.65086 8.27414 -0.006372 0.008215 0.003793
19.08418 15.89275 7.82450 -0.000718 0.002702 0.002264
20.30917 14.60870 7.69216 0.000879 -0.001580 0.004225
18.67174 14.22618 8.26773 -0.001781 -0.001235 -0.001249
16.73565 15.70974 5.57752 -0.003111 0.004356 0.000107
20.06752 16.19830 5.12069 0.001495 0.005913 -0.001404
15.97570 8.93954 3.27512 0.002429 0.002123 0.000591
18.28172 9.30153 2.54482 -0.001946 0.004034 0.007694
17.07044 5.27609 5.62157 0.004285 0.006099 0.002939
15.36775 7.05012 5.35277 0.004097 0.000424 0.002356
19.69598 7.03432 6.19360 0.003793 0.000789 -0.004651
19.53323 5.48309 4.30861 0.004490 0.005908 0.000314
21.04847 8.65093 4.41769 0.010674 0.012717 0.007115
20.73713 7.89484 2.95274 -0.000841 0.004502 -0.012115
15.08732 5.89345 2.78621 0.030714 -0.019234 0.025821
16.27805 4.71927 2.89018 -0.020696 0.038853 0.022510
-----------------------------------------------------------------------------------
total drift: 0.043307 0.028713 -0.024829
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7147579404 eV
energy without entropy= -383.7570213936 energy(sigma->0) = -383.72884576
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.671 1.494 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.667 0.957 0.331 1.955
8 0.673 0.961 0.316 1.950
9 0.673 0.967 0.277 1.917
10 0.679 0.981 0.235 1.895
11 0.680 0.981 0.236 1.896
12 0.664 0.957 0.335 1.956
13 0.672 0.959 0.317 1.948
14 0.671 0.964 0.277 1.913
15 0.678 0.982 0.237 1.898
16 0.679 0.979 0.239 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.979 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.247 2.940 0.011 4.198
21 1.244 2.946 0.010 4.200
22 1.230 2.990 0.004 4.223
23 1.240 2.956 0.010 4.206
24 1.245 2.945 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.962 2.239 0.014 3.215
27 0.965 2.231 0.014 3.209
28 0.974 2.198 0.006 3.178
29 0.959 2.244 0.014 3.217
30 0.962 2.238 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
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 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508459. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 323.779
User time (sec): 318.469
System time (sec): 5.310
Elapsed time (sec): 324.172
Maximum memory used (kb): 2888728.
Average memory used (kb): N/A
Minor page faults: 245534
Major page faults: 0
Voluntary context switches: 5711