iterations/neb0_image06_iter52_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 08:59:30
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 0.217 0.527 0.328- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.641 0.484- 53 1.10 52 1.10 12 1.86 13 1.86
5 0.556 0.583 0.504- 56 1.09 57 1.10 55 1.10 12 1.84
6 0.594 0.776 0.483- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.270 0.489 0.287- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.170 0.535 0.248- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.361 0.539 0.362- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.447 0.472 0.352- 45 1.49 44 1.50 25 1.74 27 1.76
11 0.376 0.421 0.488- 47 1.49 46 1.50 26 1.73 25 1.75
12 0.609 0.577 0.442- 22 1.64 21 1.65 5 1.84 4 1.86
13 0.642 0.727 0.438- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.635 0.422 0.433- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.569 0.322 0.362- 66 1.49 65 1.49 30 1.73 28 1.74
16 0.564 0.367 0.558- 68 1.49 67 1.50 29 1.72 28 1.78
17 0.283 0.521 0.188- 33 0.98 7 1.66
18 0.310 0.511 0.358- 7 1.65 9 1.65
19 0.195 0.562 0.154- 40 0.97 8 1.67
20 0.135 0.595 0.276- 41 0.97 8 1.67
21 0.599 0.585 0.334- 54 0.98 12 1.65
22 0.627 0.501 0.460- 14 1.64 12 1.64
23 0.638 0.715 0.328- 61 0.97 13 1.67
24 0.689 0.770 0.454- 62 0.97 13 1.67
25 0.395 0.474 0.403- 10 1.74 9 1.75 11 1.75
26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73
27 0.458 0.558 0.342- 50 1.02 51 1.04 10 1.76
28 0.589 0.371 0.450- 15 1.74 14 1.74 16 1.78
29 0.600 0.386 0.644- 70 1.00 69 1.00 16 1.72
30 0.604 0.259 0.324- 71 1.02 72 1.02 15 1.73
31 0.205 0.498 0.387- 1 1.10
32 0.225 0.577 0.352- 1 1.11
33 0.258 0.543 0.158- 17 0.98
34 0.264 0.373 0.346- 2 1.10
35 0.301 0.377 0.254- 2 1.10
36 0.242 0.379 0.236- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.292- 3 1.10
39 0.161 0.415 0.206- 3 1.10
40 0.176 0.584 0.110- 19 0.97
41 0.106 0.583 0.302- 20 0.97
42 0.378 0.559 0.273- 9 1.48
43 0.361 0.598 0.425- 9 1.49
44 0.475 0.429 0.410- 10 1.50
45 0.451 0.446 0.259- 10 1.49
46 0.344 0.371 0.449- 11 1.50
47 0.416 0.388 0.527- 11 1.49
48 0.316 0.476 0.562- 26 1.02
49 0.363 0.490 0.617- 26 1.02
50 0.490 0.565 0.317- 27 1.02
51 0.456 0.581 0.404- 27 1.04
52 0.641 0.641 0.556- 4 1.10
53 0.683 0.625 0.473- 4 1.10
54 0.612 0.625 0.306- 21 0.98
55 0.557 0.580 0.577- 5 1.10
56 0.541 0.537 0.477- 5 1.09
57 0.537 0.626 0.483- 5 1.10
58 0.593 0.827 0.454- 6 1.10
59 0.596 0.782 0.556- 6 1.10
60 0.561 0.752 0.469- 6 1.10
61 0.645 0.752 0.290- 23 0.97
62 0.689 0.804 0.500- 24 0.97
63 0.646 0.417 0.335- 14 1.50
64 0.674 0.402 0.487- 14 1.49
65 0.528 0.289 0.395- 15 1.49
66 0.561 0.364 0.283- 15 1.49
67 0.527 0.416 0.566- 16 1.50
68 0.547 0.297 0.569- 16 1.49
69 0.606 0.434 0.659- 29 1.00
70 0.626 0.357 0.658- 29 1.00
71 0.629 0.270 0.280- 30 1.02
72 0.614 0.220 0.365- 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)
0.216650650 0.526584490 0.328171670
0.268830620 0.396077030 0.280518720
0.138562350 0.455293790 0.229693020
0.648666720 0.640784340 0.484103810
0.555994660 0.582559310 0.503963960
0.593586750 0.776114450 0.483203550
0.270483940 0.489409960 0.286622210
0.170042390 0.534979160 0.247554800
0.361418290 0.539153060 0.362381410
0.446634490 0.472242760 0.351742980
0.375990890 0.421102120 0.487799060
0.608792360 0.577213880 0.441706410
0.642111030 0.726673200 0.438266930
0.634927120 0.422332160 0.432954620
0.569424880 0.321591510 0.362315400
0.564346620 0.367085820 0.558032470
0.282973730 0.520818700 0.187630060
0.309601110 0.511431360 0.357976550
0.194574260 0.561838280 0.153952190
0.134562330 0.595417420 0.275724400
0.598856500 0.585453950 0.334247880
0.626883330 0.500838590 0.460248820
0.637979280 0.714918990 0.328039790
0.689079220 0.770034180 0.453739880
0.394615480 0.474053210 0.402539200
0.347018020 0.459125120 0.573745310
0.458449740 0.558070230 0.341651080
0.588869900 0.370652690 0.450169700
0.600155630 0.386158620 0.643858590
0.603909590 0.258672220 0.323973120
0.205253290 0.498093500 0.386925820
0.224858630 0.577379960 0.352096970
0.257862950 0.542741550 0.157755560
0.263562430 0.372929020 0.346174070
0.300511600 0.376948600 0.253714660
0.242041710 0.379371870 0.235647730
0.112008190 0.461741130 0.179839140
0.122949630 0.437969120 0.292004820
0.160664770 0.415067840 0.206286420
0.175835700 0.584270310 0.110434300
0.106160240 0.582603350 0.301650890
0.377654600 0.558782340 0.272891210
0.361292650 0.597576780 0.424524720
0.475259610 0.428980850 0.410349330
0.450530560 0.446158260 0.259153240
0.344427460 0.371018920 0.448633650
0.415969200 0.387509310 0.526643910
0.315573580 0.476090170 0.562173550
0.362882070 0.490304680 0.617132020
0.489778410 0.564890030 0.317357570
0.455746080 0.581327400 0.403753550
0.641473630 0.641402120 0.556306520
0.683417030 0.624822180 0.473396410
0.612314640 0.624592310 0.306013170
0.556999650 0.579903620 0.577204650
0.541446950 0.536525710 0.477314110
0.536615010 0.626285690 0.483135250
0.592725940 0.826736440 0.453949640
0.595705580 0.781956510 0.556227640
0.561249500 0.752434960 0.468501650
0.644843780 0.752442320 0.289523110
0.689025860 0.803687540 0.499996790
0.645715860 0.417450910 0.335412580
0.673978140 0.401776710 0.487455740
0.527587910 0.289392860 0.395215220
0.561234680 0.364447040 0.282754290
0.527039110 0.416399080 0.565723890
0.547049310 0.297484800 0.568942390
0.605656640 0.434128590 0.659307630
0.626485870 0.357231700 0.657515150
0.628730640 0.269631600 0.279644230
0.613566930 0.220134750 0.364597090
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)
0.21665065 0.52658449 0.32817167
0.26883062 0.39607703 0.28051872
0.13856235 0.45529379 0.22969302
0.64866672 0.64078434 0.48410381
0.55599466 0.58255931 0.50396396
0.59358675 0.77611445 0.48320355
0.27048394 0.48940996 0.28662221
0.17004239 0.53497916 0.24755480
0.36141829 0.53915306 0.36238141
0.44663449 0.47224276 0.35174298
0.37599089 0.42110212 0.48779906
0.60879236 0.57721388 0.44170641
0.64211103 0.72667320 0.43826693
0.63492712 0.42233216 0.43295462
0.56942488 0.32159151 0.36231540
0.56434662 0.36708582 0.55803247
0.28297373 0.52081870 0.18763006
0.30960111 0.51143136 0.35797655
0.19457426 0.56183828 0.15395219
0.13456233 0.59541742 0.27572440
0.59885650 0.58545395 0.33424788
0.62688333 0.50083859 0.46024882
0.63797928 0.71491899 0.32803979
0.68907922 0.77003418 0.45373988
0.39461548 0.47405321 0.40253920
0.34701802 0.45912512 0.57374531
0.45844974 0.55807023 0.34165108
0.58886990 0.37065269 0.45016970
0.60015563 0.38615862 0.64385859
0.60390959 0.25867222 0.32397312
0.20525329 0.49809350 0.38692582
0.22485863 0.57737996 0.35209697
0.25786295 0.54274155 0.15775556
0.26356243 0.37292902 0.34617407
0.30051160 0.37694860 0.25371466
0.24204171 0.37937187 0.23564773
0.11200819 0.46174113 0.17983914
0.12294963 0.43796912 0.29200482
0.16066477 0.41506784 0.20628642
0.17583570 0.58427031 0.11043430
0.10616024 0.58260335 0.30165089
0.37765460 0.55878234 0.27289121
0.36129265 0.59757678 0.42452472
0.47525961 0.42898085 0.41034933
0.45053056 0.44615826 0.25915324
0.34442746 0.37101892 0.44863365
0.41596920 0.38750931 0.52664391
0.31557358 0.47609017 0.56217355
0.36288207 0.49030468 0.61713202
0.48977841 0.56489003 0.31735757
0.45574608 0.58132740 0.40375355
0.64147363 0.64140212 0.55630652
0.68341703 0.62482218 0.47339641
0.61231464 0.62459231 0.30601317
0.55699965 0.57990362 0.57720465
0.54144695 0.53652571 0.47731411
0.53661501 0.62628569 0.48313525
0.59272594 0.82673644 0.45394964
0.59570558 0.78195651 0.55622764
0.56124950 0.75243496 0.46850165
0.64484378 0.75244232 0.28952311
0.68902586 0.80368754 0.49999679
0.64571586 0.41745091 0.33541258
0.67397814 0.40177671 0.48745574
0.52758791 0.28939286 0.39521522
0.56123468 0.36444704 0.28275429
0.52703911 0.41639908 0.56572389
0.54704931 0.29748480 0.56894239
0.60565664 0.43412859 0.65930763
0.62648587 0.35723170 0.65751515
0.62873064 0.26963160 0.27964423
0.61356693 0.22013475 0.36459709
position of ions in cartesian coordinates (Angst):
6.49951950 10.53168980 4.92257505
8.06491860 7.92154060 4.20778080
4.15687050 9.10587580 3.44539530
19.46000160 12.81568680 7.26155715
16.67983980 11.65118620 7.55945940
17.80760250 15.52228900 7.24805325
8.11451820 9.78819920 4.29933315
5.10127170 10.69958320 3.71332200
10.84254870 10.78306120 5.43572115
13.39903470 9.44485520 5.27614470
11.27972670 8.42204240 7.31698590
18.26377080 11.54427760 6.62559615
19.26333090 14.53346400 6.57400395
19.04781360 8.44664320 6.49431930
17.08274640 6.43183020 5.43473100
16.93039860 7.34171640 8.37048705
8.48921190 10.41637400 2.81445090
9.28803330 10.22862720 5.36964825
5.83722780 11.23676560 2.30928285
4.03686990 11.90834840 4.13586600
17.96569500 11.70907900 5.01371820
18.80649990 10.01677180 6.90373230
19.13937840 14.29837980 4.92059685
20.67237660 15.40068360 6.80609820
11.83846440 9.48106420 6.03808800
10.41054060 9.18250240 8.60617965
13.75349220 11.16140460 5.12476620
17.66609700 7.41305380 6.75254550
18.00466890 7.72317240 9.65787885
18.11728770 5.17344440 4.85959680
6.15759870 9.96187000 5.80388730
6.74575890 11.54759920 5.28145455
7.73588850 10.85483100 2.36633340
7.90687290 7.45858040 5.19261105
9.01534800 7.53897200 3.80571990
7.26125130 7.58743740 3.53471595
3.36024570 9.23482260 2.69758710
3.68848890 8.75938240 4.38007230
4.81994310 8.30135680 3.09429630
5.27507100 11.68540620 1.65651450
3.18480720 11.65206700 4.52476335
11.32963800 11.17564680 4.09336815
10.83877950 11.95153560 6.36787080
14.25778830 8.57961700 6.15523995
13.51591680 8.92316520 3.88729860
10.33282380 7.42037840 6.72950475
12.47907600 7.75018620 7.89965865
9.46720740 9.52180340 8.43260325
10.88646210 9.80609360 9.25698030
14.69335230 11.29780060 4.76036355
13.67238240 11.62654800 6.05630325
19.24420890 12.82804240 8.34459780
20.50251090 12.49644360 7.10094615
18.36943920 12.49184620 4.59019755
16.70998950 11.59807240 8.65806975
16.24340850 10.73051420 7.15971165
16.09845030 12.52571380 7.24702875
17.78177820 16.53472880 6.80924460
17.87116740 15.63913020 8.34341460
16.83748500 15.04869920 7.02752475
19.34531340 15.04884640 4.34284665
20.67077580 16.07375080 7.49995185
19.37147580 8.34901820 5.03118870
20.21934420 8.03553420 7.31183610
15.82763730 5.78785720 5.92822830
16.83704040 7.28894080 4.24131435
15.81117330 8.32798160 8.48585835
16.41147930 5.94969600 8.53413585
18.16969920 8.68257180 9.88961445
18.79457610 7.14463400 9.86272725
18.86191920 5.39263200 4.19466345
18.40700790 4.40269500 5.46895635
--------------------------------------------------------------------------------------------------------
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 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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 2396
Maximum index for augmentation-charges 1426 (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) : 0.1448430E+04 (-0.4423379E+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 = 14808.26448263
-Hartree energ DENC = -20324.48363645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10372672
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03626032
eigenvalues EBANDS = -1105.34113692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.42964849 eV
energy without entropy = 1448.39338817 energy(sigma->0) = 1448.41756172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218031E+04 (-0.1141602E+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 = 14808.26448263
-Hartree energ DENC = -20324.48363645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10372672
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05946578
eigenvalues EBANDS = -2323.39492312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.39906775 eV
energy without entropy = 230.33960197 energy(sigma->0) = 230.37924582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5982731E+03 (-0.5949803E+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 = 14808.26448263
-Hartree energ DENC = -20324.48363645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10372672
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02130334
eigenvalues EBANDS = -2921.62982088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.87399245 eV
energy without entropy = -367.89529579 energy(sigma->0) = -367.88109357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6525327E+02 (-0.6502348E+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 = 14808.26448263
-Hartree energ DENC = -20324.48363645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10372672
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03204695
eigenvalues EBANDS = -2986.89383567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.12726362 eV
energy without entropy = -433.15931057 energy(sigma->0) = -433.13794594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1430396E+01 (-0.1427351E+01)
number of electron 184.0000052 magnetization
augmentation part 8.2864033 magnetization
Broyden mixing:
rms(total) = 0.42687E+01 rms(broyden)= 0.42663E+01
rms(prec ) = 0.44289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -20324.48363645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10372672
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03266946
eigenvalues EBANDS = -2988.32485393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.55765938 eV
energy without entropy = -434.59032884 energy(sigma->0) = -434.56854920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593047E+02 (-0.1501830E+02)
number of electron 184.0000045 magnetization
augmentation part 6.3768972 magnetization
Broyden mixing:
rms(total) = 0.20840E+01 rms(broyden)= 0.20832E+01
rms(prec ) = 0.21219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
1.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -20753.25090214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.40162889
PAW double counting = 10134.48085054 -9988.99781727
entropy T*S EENTRO = 0.02842982
eigenvalues EBANDS = -2533.79556390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.62718584 eV
energy without entropy = -388.65561565 energy(sigma->0) = -388.63666244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3458506E+01 (-0.1270148E+01)
number of electron 184.0000047 magnetization
augmentation part 6.0929101 magnetization
Broyden mixing:
rms(total) = 0.10432E+01 rms(broyden)= 0.10429E+01
rms(prec ) = 0.10685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
1.2864 1.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -20894.76176610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52354529
PAW double counting = 15028.83583452 -14884.05732916
entropy T*S EENTRO = 0.03228747
eigenvalues EBANDS = -2396.24744041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.16868018 eV
energy without entropy = -385.20096765 energy(sigma->0) = -385.17944267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1438398E+01 (-0.2740483E+00)
number of electron 184.0000047 magnetization
augmentation part 6.1846395 magnetization
Broyden mixing:
rms(total) = 0.43130E+00 rms(broyden)= 0.43124E+00
rms(prec ) = 0.45001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.2618 1.0709 1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -20968.84700297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53719653
PAW double counting = 17270.57056640 -17126.01092554
entropy T*S EENTRO = 0.01272945
eigenvalues EBANDS = -2324.49903454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73028244 eV
energy without entropy = -383.74301189 energy(sigma->0) = -383.73452559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5748979E+00 (-0.6359371E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1591542 magnetization
Broyden mixing:
rms(total) = 0.10108E+00 rms(broyden)= 0.10102E+00
rms(prec ) = 0.12240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
2.2767 1.0300 1.0300 1.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21051.48784527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64380199
PAW double counting = 18943.89173511 -18799.62863519
entropy T*S EENTRO = 0.02627173
eigenvalues EBANDS = -2245.10690114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15538456 eV
energy without entropy = -383.18165629 energy(sigma->0) = -383.16414180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6556377E-01 (-0.2577643E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1468656 magnetization
Broyden mixing:
rms(total) = 0.10202E+00 rms(broyden)= 0.10184E+00
rms(prec ) = 0.11766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
2.2991 1.1835 0.8579 0.8579 0.8231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21075.51560884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26149458
PAW double counting = 19022.60904760 -18878.30634334
entropy T*S EENTRO = 0.04052525
eigenvalues EBANDS = -2221.68512427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08982079 eV
energy without entropy = -383.13034604 energy(sigma->0) = -383.10332921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1122845E-01 (-0.2772245E-01)
number of electron 184.0000047 magnetization
augmentation part 6.1444976 magnetization
Broyden mixing:
rms(total) = 0.76338E-01 rms(broyden)= 0.76107E-01
rms(prec ) = 0.93985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.2069 1.5584 1.1092 1.1092 0.8376 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21081.01420970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37281957
PAW double counting = 19038.67603005 -18894.35617543
entropy T*S EENTRO = 0.03813196
eigenvalues EBANDS = -2216.30137702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07859234 eV
energy without entropy = -383.11672430 energy(sigma->0) = -383.09130300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3653667E-01 (-0.5429819E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1467632 magnetization
Broyden mixing:
rms(total) = 0.39490E-01 rms(broyden)= 0.39399E-01
rms(prec ) = 0.54851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
2.3554 2.3554 1.1024 1.1024 0.8816 0.8816 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21098.14508601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63052314
PAW double counting = 19024.20090794 -18879.81749725
entropy T*S EENTRO = 0.05050399
eigenvalues EBANDS = -2199.46759569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04205567 eV
energy without entropy = -383.09255965 energy(sigma->0) = -383.05889033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1538744E-01 (-0.3298147E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1455165 magnetization
Broyden mixing:
rms(total) = 0.55039E-01 rms(broyden)= 0.54960E-01
rms(prec ) = 0.64522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
2.4253 2.4253 1.0936 1.0936 0.8557 0.8557 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21119.83549819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99117049
PAW double counting = 19014.76193421 -18870.33021362
entropy T*S EENTRO = 0.05421870
eigenvalues EBANDS = -2178.17446804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02666823 eV
energy without entropy = -383.08088693 energy(sigma->0) = -383.04474113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3265807E-02 (-0.1190688E-02)
number of electron 184.0000047 magnetization
augmentation part 6.1425280 magnetization
Broyden mixing:
rms(total) = 0.33665E-01 rms(broyden)= 0.33614E-01
rms(prec ) = 0.42959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
2.5620 2.5620 1.0551 1.0551 0.9917 0.9917 0.5251 0.5251 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21123.65261968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04446832
PAW double counting = 19011.67661726 -18867.23991655
entropy T*S EENTRO = 0.05287727
eigenvalues EBANDS = -2174.41101727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02340242 eV
energy without entropy = -383.07627969 energy(sigma->0) = -383.04102818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4741255E-03 (-0.5564995E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1412777 magnetization
Broyden mixing:
rms(total) = 0.16504E-01 rms(broyden)= 0.16464E-01
rms(prec ) = 0.25370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
3.1012 2.5544 1.2219 1.2219 1.0165 1.0165 0.9496 0.5260 0.5260 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21132.57694787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16221023
PAW double counting = 19003.60556625 -18859.15767000
entropy T*S EENTRO = 0.05211262
eigenvalues EBANDS = -2165.61533600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02387655 eV
energy without entropy = -383.07598916 energy(sigma->0) = -383.04124742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7791896E-02 (-0.5353399E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1391273 magnetization
Broyden mixing:
rms(total) = 0.11665E-01 rms(broyden)= 0.11640E-01
rms(prec ) = 0.17288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
3.3395 2.5541 1.4093 1.4093 1.0513 1.0513 0.8842 0.8842 0.5294 0.5294
0.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21144.97744235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29446275
PAW double counting = 18983.64078745 -18839.18167132
entropy T*S EENTRO = 0.05141058
eigenvalues EBANDS = -2153.36540379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03166844 eV
energy without entropy = -383.08307902 energy(sigma->0) = -383.04880530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9602112E-02 (-0.2675922E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1395018 magnetization
Broyden mixing:
rms(total) = 0.87517E-02 rms(broyden)= 0.87470E-02
rms(prec ) = 0.12730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
3.9578 2.4590 1.7291 1.1138 1.1138 1.1373 1.1373 0.8319 0.8319 0.5217
0.5217 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21151.46117418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32991204
PAW double counting = 18971.33160719 -18826.86836874
entropy T*S EENTRO = 0.05188869
eigenvalues EBANDS = -2146.93132378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04127055 eV
energy without entropy = -383.09315924 energy(sigma->0) = -383.05856678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8563930E-02 (-0.2006414E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1388549 magnetization
Broyden mixing:
rms(total) = 0.11089E-01 rms(broyden)= 0.11071E-01
rms(prec ) = 0.13475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
4.8358 2.3626 2.3626 1.4219 1.4219 0.9816 0.9816 0.9676 0.9676 0.3757
0.5358 0.5358 0.5658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21157.82471976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37187982
PAW double counting = 18966.63689422 -18822.17104746
entropy T*S EENTRO = 0.05096362
eigenvalues EBANDS = -2140.61999315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04983448 eV
energy without entropy = -383.10079811 energy(sigma->0) = -383.06682236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9261381E-02 (-0.2618104E-03)
number of electron 184.0000047 magnetization
augmentation part 6.1389758 magnetization
Broyden mixing:
rms(total) = 0.63565E-02 rms(broyden)= 0.63109E-02
rms(prec ) = 0.77096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
5.6855 2.6904 2.4008 1.3247 1.3247 1.1465 1.0744 1.0744 0.8765 0.8765
0.5387 0.5387 0.3758 0.5276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21162.48126020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39000459
PAW double counting = 18966.35014713 -18821.88314130
entropy T*S EENTRO = 0.05181550
eigenvalues EBANDS = -2135.99284981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05909587 eV
energy without entropy = -383.11091136 energy(sigma->0) = -383.07636770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5190659E-02 (-0.6368722E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1387053 magnetization
Broyden mixing:
rms(total) = 0.34586E-02 rms(broyden)= 0.34446E-02
rms(prec ) = 0.42484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
5.9697 2.7277 2.3876 1.5131 1.5131 1.2702 1.0436 1.0436 0.9102 0.9102
0.6839 0.5373 0.5373 0.3758 0.5452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21164.21325990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39091588
PAW double counting = 18966.41011554 -18821.94271821
entropy T*S EENTRO = 0.05166693
eigenvalues EBANDS = -2134.26719498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06428652 eV
energy without entropy = -383.11595345 energy(sigma->0) = -383.08150883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4224278E-02 (-0.2387987E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1385683 magnetization
Broyden mixing:
rms(total) = 0.25937E-02 rms(broyden)= 0.25919E-02
rms(prec ) = 0.32027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
6.7154 3.1042 2.3759 1.7139 1.3808 1.3808 1.0237 1.0237 1.0329 1.0329
0.7161 0.7161 0.3758 0.5373 0.5373 0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21164.89562455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38751498
PAW double counting = 18969.05483457 -18824.58699354
entropy T*S EENTRO = 0.05150906
eigenvalues EBANDS = -2133.58593954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06851080 eV
energy without entropy = -383.12001986 energy(sigma->0) = -383.08568049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3507141E-02 (-0.1797725E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1384739 magnetization
Broyden mixing:
rms(total) = 0.20855E-02 rms(broyden)= 0.20804E-02
rms(prec ) = 0.24979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
7.0742 3.2874 2.2138 2.2138 1.3904 1.3904 1.0864 1.0864 1.0792 1.0792
0.8608 0.7661 0.7661 0.3758 0.5406 0.5406 0.5516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21165.56247797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38388608
PAW double counting = 18972.03844987 -18827.57058534
entropy T*S EENTRO = 0.05164650
eigenvalues EBANDS = -2132.91912531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07201794 eV
energy without entropy = -383.12366444 energy(sigma->0) = -383.08923344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2203463E-02 (-0.1126510E-04)
number of electron 184.0000047 magnetization
augmentation part 6.1386719 magnetization
Broyden mixing:
rms(total) = 0.11342E-02 rms(broyden)= 0.11332E-02
rms(prec ) = 0.14231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6166
7.7269 4.0743 2.4117 2.4117 1.3843 1.3351 1.0386 1.0386 1.1042 1.1042
1.0932 0.9116 0.7320 0.7320 0.5399 0.5399 0.3758 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21165.73885037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37865575
PAW double counting = 18972.72835532 -18828.25976385
entropy T*S EENTRO = 0.05164567
eigenvalues EBANDS = -2132.74045216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07422141 eV
energy without entropy = -383.12586707 energy(sigma->0) = -383.09143663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1464656E-02 (-0.7146041E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1386288 magnetization
Broyden mixing:
rms(total) = 0.71857E-03 rms(broyden)= 0.71664E-03
rms(prec ) = 0.86169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6205
7.8630 4.2348 2.5031 2.5031 1.4712 1.4712 1.1214 1.1214 1.1180 1.1180
0.9950 0.9155 0.9155 0.7187 0.7187 0.3758 0.5399 0.5399 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21165.89808025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37592387
PAW double counting = 18974.01643727 -18829.54804971
entropy T*S EENTRO = 0.05161537
eigenvalues EBANDS = -2132.57972084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07568606 eV
energy without entropy = -383.12730143 energy(sigma->0) = -383.09289119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4436650E-03 (-0.1456484E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1385471 magnetization
Broyden mixing:
rms(total) = 0.52273E-03 rms(broyden)= 0.52199E-03
rms(prec ) = 0.63647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6805
8.2285 4.8248 2.6355 2.6355 1.7294 1.7294 1.0431 1.0431 1.0645 1.0645
1.1204 1.1204 1.0191 0.8766 0.7366 0.7366 0.3758 0.5398 0.5398 0.5460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21165.92126709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37507796
PAW double counting = 18973.36517456 -18828.89686223
entropy T*S EENTRO = 0.05158570
eigenvalues EBANDS = -2132.55602685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07612973 eV
energy without entropy = -383.12771543 energy(sigma->0) = -383.09332496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4564683E-03 (-0.2002578E-05)
number of electron 184.0000047 magnetization
augmentation part 6.1385075 magnetization
Broyden mixing:
rms(total) = 0.67461E-03 rms(broyden)= 0.67409E-03
rms(prec ) = 0.75502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6807
8.3091 5.1681 2.7019 2.7019 2.1008 1.4020 1.4020 1.0497 1.0497 1.0624
1.0624 0.9971 0.9971 0.9148 0.9148 0.7303 0.7303 0.3758 0.5399 0.5399
0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21165.95756967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37465608
PAW double counting = 18972.97214024 -18828.50395550
entropy T*S EENTRO = 0.05158320
eigenvalues EBANDS = -2132.51962876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07658620 eV
energy without entropy = -383.12816939 energy(sigma->0) = -383.09378059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1229736E-03 (-0.3562464E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1385089 magnetization
Broyden mixing:
rms(total) = 0.34776E-03 rms(broyden)= 0.34734E-03
rms(prec ) = 0.39671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
8.4496 5.4870 2.7951 2.7951 1.9084 1.7171 1.1267 1.1267 1.2790 1.2790
1.0695 1.0695 1.0252 1.0252 1.0352 0.8113 0.7412 0.7412 0.3758 0.5399
0.5399 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21165.97318456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37481250
PAW double counting = 18972.82776420 -18828.35968226
entropy T*S EENTRO = 0.05158577
eigenvalues EBANDS = -2132.50419304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07670917 eV
energy without entropy = -383.12829494 energy(sigma->0) = -383.09390443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9496799E-04 (-0.5044603E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1385442 magnetization
Broyden mixing:
rms(total) = 0.24854E-03 rms(broyden)= 0.24718E-03
rms(prec ) = 0.27924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
8.4838 5.6480 3.0931 2.5851 2.0333 2.0333 1.1350 1.1350 1.3355 1.3355
1.0507 1.0507 1.0341 1.0341 0.9401 0.8998 0.8998 0.7391 0.7391 0.3758
0.5399 0.5399 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21165.98416035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37458738
PAW double counting = 18972.71869632 -18828.25060247
entropy T*S EENTRO = 0.05159753
eigenvalues EBANDS = -2132.49311078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07680414 eV
energy without entropy = -383.12840167 energy(sigma->0) = -383.09400331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4199419E-04 (-0.1260539E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1385397 magnetization
Broyden mixing:
rms(total) = 0.17448E-03 rms(broyden)= 0.17433E-03
rms(prec ) = 0.19879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
8.5400 6.0317 3.3386 2.3852 2.3852 1.8244 1.1840 1.1840 1.4301 1.1855
1.1855 1.1698 1.1698 1.0400 1.0400 0.9554 0.8164 0.8164 0.7420 0.7420
0.3758 0.5399 0.5399 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21165.99848475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37481101
PAW double counting = 18972.71983573 -18828.25173221
entropy T*S EENTRO = 0.05160812
eigenvalues EBANDS = -2132.47907226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07684613 eV
energy without entropy = -383.12845426 energy(sigma->0) = -383.09404884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2796188E-04 (-0.1023460E-06)
number of electron 184.0000047 magnetization
augmentation part 6.1385322 magnetization
Broyden mixing:
rms(total) = 0.96659E-04 rms(broyden)= 0.96474E-04
rms(prec ) = 0.11194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
8.6554 6.2476 3.7476 2.3539 2.0514 2.0514 1.6073 1.6073 1.4248 1.1540
1.1540 1.0364 1.0364 1.0692 1.0692 0.9387 0.9387 0.9297 0.9068 0.7385
0.7385 0.3758 0.5399 0.5399 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21166.00507722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37483224
PAW double counting = 18972.72317269 -18828.25507066
entropy T*S EENTRO = 0.05160639
eigenvalues EBANDS = -2132.47252577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07687409 eV
energy without entropy = -383.12848048 energy(sigma->0) = -383.09407622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1794559E-04 (-0.5602951E-07)
number of electron 184.0000047 magnetization
augmentation part 6.1385346 magnetization
Broyden mixing:
rms(total) = 0.67067E-04 rms(broyden)= 0.67041E-04
rms(prec ) = 0.79283E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7725
8.7650 6.5762 4.0840 2.5849 2.5849 1.8117 1.8117 1.4438 1.4438 1.2003
1.2003 1.2226 1.2226 1.0274 1.0274 1.0750 0.3758 0.9107 0.9107 0.5399
0.5399 0.8531 0.8531 0.7380 0.7380 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21166.01059807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37479891
PAW double counting = 18972.67416564 -18828.20602760
entropy T*S EENTRO = 0.05160448
eigenvalues EBANDS = -2132.46702362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07689204 eV
energy without entropy = -383.12849652 energy(sigma->0) = -383.09409353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1162568E-04 (-0.4000165E-07)
number of electron 184.0000047 magnetization
augmentation part 6.1385326 magnetization
Broyden mixing:
rms(total) = 0.35988E-04 rms(broyden)= 0.35869E-04
rms(prec ) = 0.42012E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7797
8.8352 6.8654 4.4891 2.7174 2.5950 1.8496 1.8496 1.4774 1.4774 1.1789
1.1789 1.3386 1.0026 1.0026 1.0721 1.0721 0.9545 0.9545 0.9105 0.9105
0.3758 0.8446 0.7377 0.7377 0.5399 0.5399 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21166.01464812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37480869
PAW double counting = 18972.72555594 -18828.25741965
entropy T*S EENTRO = 0.05160272
eigenvalues EBANDS = -2132.46299147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07690366 eV
energy without entropy = -383.12850638 energy(sigma->0) = -383.09410457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4068279E-05 (-0.1852491E-07)
number of electron 184.0000047 magnetization
augmentation part 6.1385326 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.26448263
-Hartree energ DENC = -21166.01569740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37478393
PAW double counting = 18972.71836232 -18828.25022089
entropy T*S EENTRO = 0.05160172
eigenvalues EBANDS = -2132.46192564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07690773 eV
energy without entropy = -383.12850945 energy(sigma->0) = -383.09410831
--------------------------------------------------------------------------------------------------------
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 -57.5026 2 -57.3688 3 -57.9272 4 -57.6581 5 -57.4955
6 -58.0726 7 -92.9838 8 -93.4477 9 -92.9755 10 -92.7894
11 -92.8084 12 -93.1189 13 -93.6245 14 -93.1734 15 -92.8299
16 -92.8714 17 -79.3029 18 -79.6190 19 -80.3919 20 -80.1948
21 -79.6607 22 -79.8343 23 -80.5120 24 -80.2551 25 -71.9796
26 -72.2776 27 -72.1312 28 -72.0015 29 -72.2109 30 -72.3842
31 -41.6398 32 -41.5395 33 -43.3585 34 -41.1677 35 -41.1253
36 -41.2299 37 -41.7352 38 -41.7702 39 -41.6973 40 -44.7033
41 -44.6228 42 -39.6460 43 -39.7820 44 -39.7049 45 -39.8516
46 -39.6480 47 -39.8245 48 -42.9465 49 -42.9510 50 -42.7950
51 -42.6178 52 -41.8304 53 -41.7170 54 -43.7293 55 -41.4309
56 -41.4570 57 -41.4576 58 -41.8222 59 -41.8466 60 -41.7855
61 -44.8463 62 -44.7324 63 -39.8872 64 -39.8825 65 -39.8324
66 -39.8222 67 -39.7835 68 -39.8481 69 -43.1483 70 -43.1581
71 -43.0253 72 -43.0243
E-fermi : -5.2418 XC(G=0): -1.0269 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0635 2.00000
2 -24.9628 2.00000
3 -24.5075 2.00000
4 -24.4013 2.00000
5 -24.2709 2.00000
6 -23.9917 2.00000
7 -23.7334 2.00000
8 -23.4634 2.00000
9 -20.5796 2.00000
10 -20.5588 2.00000
11 -20.4251 2.00000
12 -20.3204 2.00000
13 -19.5827 2.00000
14 -19.5007 2.00000
15 -17.3371 2.00000
16 -17.1844 2.00000
17 -16.8833 2.00000
18 -16.6504 2.00000
19 -16.4291 2.00000
20 -16.2220 2.00000
21 -13.7402 2.00000
22 -13.5424 2.00000
23 -13.4113 2.00000
24 -13.1683 2.00000
25 -12.8093 2.00000
26 -12.8011 2.00000
27 -12.5589 2.00000
28 -12.4571 2.00000
29 -12.3415 2.00000
30 -12.0355 2.00000
31 -11.8122 2.00000
32 -11.5576 2.00000
33 -11.5120 2.00000
34 -11.4156 2.00000
35 -11.3187 2.00000
36 -11.1735 2.00000
37 -10.5690 2.00000
38 -10.4773 2.00000
39 -10.3234 2.00000
40 -10.1386 2.00000
41 -10.0566 2.00000
42 -9.8856 2.00000
43 -9.8655 2.00000
44 -9.7440 2.00000
45 -9.7390 2.00000
46 -9.6359 2.00000
47 -9.5402 2.00000
48 -9.5245 2.00000
49 -9.4914 2.00000
50 -9.3577 2.00000
51 -9.2454 2.00000
52 -9.1979 2.00000
53 -9.0809 2.00000
54 -9.0533 2.00000
55 -9.0190 2.00000
56 -8.8826 2.00000
57 -8.8311 2.00000
58 -8.6766 2.00000
59 -8.6320 2.00000
60 -8.6023 2.00000
61 -8.5106 2.00000
62 -8.3682 2.00000
63 -8.2044 2.00000
64 -8.1402 2.00000
65 -8.1300 2.00000
66 -8.0265 2.00000
67 -7.8926 2.00000
68 -7.8786 2.00000
69 -7.8445 2.00000
70 -7.7460 2.00000
71 -7.5306 2.00000
72 -7.5198 2.00000
73 -7.4613 2.00000
74 -7.3294 2.00000
75 -7.2311 2.00000
76 -7.1520 2.00000
77 -7.1040 2.00000
78 -6.9626 2.00000
79 -6.9356 2.00000
80 -6.8206 2.00000
81 -6.8093 2.00000
82 -6.6740 2.00000
83 -6.6405 2.00000
84 -6.4862 2.00000
85 -6.1335 2.00000
86 -6.0295 2.00000
87 -5.8718 2.00008
88 -5.7826 2.00089
89 -5.4900 2.07084
90 -5.4509 2.05845
91 -5.4003 1.97631
92 -5.3746 1.89344
93 -0.8335 -0.00000
94 -0.7366 -0.00000
95 -0.4085 -0.00000
96 -0.3257 -0.00000
97 -0.2134 -0.00000
98 -0.1108 -0.00000
99 -0.0524 -0.00000
100 -0.0160 -0.00000
101 0.1600 0.00000
102 0.2098 0.00000
103 0.2432 0.00000
104 0.3256 0.00000
105 0.3872 0.00000
106 0.3969 0.00000
107 0.5102 0.00000
108 0.5218 0.00000
109 0.5392 0.00000
110 0.6053 0.00000
111 0.6164 0.00000
112 0.6728 0.00000
113 0.6953 0.00000
114 0.7106 0.00000
115 0.7638 0.00000
116 0.7926 0.00000
117 0.8006 0.00000
118 0.8272 0.00000
119 0.8480 0.00000
120 0.8780 0.00000
121 0.9036 0.00000
122 0.9207 0.00000
123 0.9691 0.00000
124 1.0355 0.00000
125 1.0646 0.00000
126 1.0829 0.00000
127 1.1089 0.00000
128 1.1172 0.00000
129 1.1504 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.530 17.991 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.312 0.001 -0.003 8.437 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.433 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.426
-0.004 -0.005 8.437 -0.003 0.005 -18.645 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.002 0.005 -18.636 0.003
0.003 0.004 0.005 -0.002 8.426 -0.010 0.003 -18.622
total augmentation occupancy for first ion, spin component: 1
7.268 -3.082 0.100 0.199 -0.035 0.015 0.031 -0.006
-3.082 1.335 -0.075 -0.158 0.034 -0.008 -0.017 0.003
0.100 -0.075 1.590 -0.001 -0.006 0.137 -0.003 0.006
0.199 -0.158 -0.001 1.588 0.005 -0.003 0.131 -0.001
-0.035 0.034 -0.006 0.005 1.607 0.006 -0.001 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.001 -0.000 0.011 -0.000
-0.006 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4791.66762 4329.63396 5686.95038 626.25650 -483.98066 1227.76897
Hartree 6773.47578 6449.56007 7942.98079 560.73977 -416.52612 1204.44501
E(xc) -723.87409 -724.27229 -724.17063 0.13330 -0.30367 -0.19568
Local -13551.00747-12768.71265-15602.98554 -1186.62541 881.12781 -2437.53868
n-local -65.97497 -61.82189 -62.68052 -1.10961 0.73056 -1.59328
augment 10.83489 10.16998 9.90076 -0.19685 1.37011 0.00877
Kinetic 2745.99236 2742.22142 2724.66104 2.07065 17.31861 8.81426
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1231325 -10.4586542 -12.5809800 1.2683539 -0.2633563 1.7093707
in kB -1.0900382 -1.8618465 -2.2396623 0.2257920 -0.0468826 0.3043017
external PRESSURE = -1.7305157 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.310E+02 -.106E+03 -.101E+03 0.296E+02 0.103E+03 -.107E+01 0.134E+01 0.332E+01 -.259E-04 -.229E-04 -.689E-06
0.608E+02 0.184E+03 0.264E+02 -.604E+02 -.181E+03 -.260E+02 -.347E+00 -.302E+01 -.328E+00 0.161E-04 -.117E-04 -.344E-05
0.156E+03 0.112E+03 0.260E+02 -.155E+03 -.110E+03 -.258E+02 -.176E+01 -.258E+01 -.223E+00 0.326E-04 0.405E-04 0.149E-04
-.150E+03 -.301E+02 -.975E+02 0.148E+03 0.302E+02 0.948E+02 0.184E+01 -.532E-01 0.270E+01 -.256E-04 0.111E-04 -.349E-04
0.715E+02 -.658E+02 -.118E+03 -.686E+02 0.665E+02 0.118E+03 -.292E+01 -.727E+00 0.295E+00 -.804E-05 0.330E-05 -.343E-04
0.529E+02 -.150E+03 -.604E+02 -.508E+02 0.148E+03 0.591E+02 -.206E+01 0.171E+01 0.126E+01 0.617E-05 -.997E-04 0.380E-04
0.881E+02 0.564E+02 0.503E+00 -.902E+02 -.581E+02 -.174E+01 0.205E+01 0.164E+01 0.117E+01 -.666E-04 -.575E-04 -.749E-04
0.120E+03 0.238E+02 -.192E+02 -.120E+03 -.266E+02 0.211E+02 0.179E-01 0.278E+01 -.182E+01 -.647E-05 -.200E-04 0.390E-04
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0.487E+02 0.104E+03 0.899E+02 -.505E+02 -.104E+03 -.915E+02 0.164E+01 0.125E+00 0.142E+01 -.441E-05 -.276E-05 0.329E-05
0.686E+02 0.114E+03 -.100E+03 -.701E+02 -.114E+03 0.103E+03 0.160E+01 0.160E+00 -.250E+01 0.290E-04 0.802E-05 -.618E-05
-.779E+02 -.561E+02 0.267E+03 0.113E+03 0.513E+02 -.278E+03 -.355E+02 0.483E+01 0.112E+02 0.120E-04 -.532E-04 0.323E-04
0.872E+02 -.634E+02 -.110E+03 -.943E+02 0.616E+02 0.128E+03 0.708E+01 0.181E+01 -.180E+02 0.719E-04 -.157E-04 -.427E-04
0.689E+02 -.116E+03 0.242E+03 -.348E+02 0.109E+03 -.240E+03 -.342E+02 0.774E+01 -.203E+01 0.458E-05 -.113E-03 0.775E-04
0.240E+03 -.228E+03 -.542E+02 -.224E+03 0.261E+03 0.463E+02 -.157E+02 -.333E+02 0.798E+01 0.708E-04 -.107E-03 0.784E-04
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0.583E+00 0.639E+02 -.196E+02 -.103E+01 -.655E+02 0.210E+02 0.428E+00 0.152E+01 -.152E+01 0.178E-04 0.244E-04 -.788E-06
0.979E+02 0.425E+02 -.206E+03 -.968E+02 -.582E+02 0.210E+03 -.105E+01 0.158E+02 -.371E+01 0.495E-06 0.576E-04 -.190E-04
0.249E+01 -.143E+03 0.104E+03 -.199E+02 0.147E+03 -.119E+03 0.175E+02 -.422E+01 0.152E+02 0.256E-05 0.612E-04 -.896E-05
-.444E+02 0.128E+03 0.825E+00 0.432E+02 -.128E+03 -.105E+00 0.133E+01 0.550E+00 -.239E+00 0.201E-05 0.463E-04 0.128E-04
-.739E+02 0.822E+02 -.210E+03 0.609E+02 -.876E+02 0.215E+03 0.123E+02 0.507E+01 -.520E+01 0.260E-06 -.720E-05 -.797E-04
-.749E+02 0.185E+03 0.102E+03 0.610E+02 -.186E+03 -.108E+03 0.142E+02 0.925E+00 0.590E+01 -.263E-04 0.901E-04 0.508E-04
0.447E+02 0.277E+02 -.722E+02 -.463E+02 -.304E+02 0.764E+02 0.159E+01 0.268E+01 -.423E+01 -.670E-05 0.329E-05 0.363E-05
0.982E+01 -.741E+02 -.425E+02 -.865E+01 0.789E+02 0.443E+02 -.118E+01 -.483E+01 -.176E+01 -.794E-05 -.879E-05 0.574E-05
0.456E+02 -.491E+02 0.769E+02 -.516E+02 0.528E+02 -.808E+02 0.605E+01 -.364E+01 0.385E+01 0.120E-04 -.145E-04 0.725E-05
0.276E+02 0.635E+02 -.496E+02 -.283E+02 -.658E+02 0.544E+02 0.734E+00 0.231E+01 -.482E+01 0.910E-05 -.667E-06 -.129E-04
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0.504E+02 0.584E+02 0.413E+02 -.543E+02 -.601E+02 -.446E+02 0.387E+01 0.168E+01 0.329E+01 0.163E-04 0.551E-07 0.671E-05
0.725E+02 0.141E+02 0.469E+02 -.764E+02 -.136E+02 -.506E+02 0.390E+01 -.578E+00 0.366E+01 0.719E-05 0.467E-05 0.128E-05
0.575E+02 0.404E+02 -.476E+02 -.598E+02 -.421E+02 0.521E+02 0.228E+01 0.175E+01 -.451E+01 0.448E-05 0.105E-04 0.863E-05
0.395E+01 0.680E+02 0.277E+02 -.724E+00 -.720E+02 -.294E+02 -.322E+01 0.398E+01 0.173E+01 0.518E-05 0.996E-05 0.124E-05
0.656E+02 -.592E+02 0.935E+02 -.702E+02 0.631E+02 -.992E+02 0.461E+01 -.388E+01 0.567E+01 -.324E-05 -.882E-05 -.595E-05
0.114E+03 0.118E+01 -.449E+02 -.121E+03 -.308E+01 0.482E+02 0.730E+01 0.192E+01 -.332E+01 0.148E-04 -.729E-05 0.132E-04
-.732E+01 -.350E+02 0.503E+02 0.828E+01 0.359E+02 -.533E+02 -.112E+01 -.898E+00 0.292E+01 0.211E-04 0.317E-05 0.982E-05
0.986E+01 -.629E+02 -.292E+02 -.985E+01 0.653E+02 0.311E+02 0.253E-01 -.241E+01 -.190E+01 0.168E-04 -.127E-05 0.414E-05
-.128E+02 0.348E+02 -.103E+02 0.146E+02 -.365E+02 0.120E+02 -.169E+01 0.173E+01 -.177E+01 -.328E-05 0.619E-05 -.421E-05
-.621E+01 0.285E+02 0.552E+02 0.632E+01 -.297E+02 -.583E+02 -.274E+00 0.107E+01 0.291E+01 0.239E-05 0.723E-05 0.102E-04
0.273E+02 0.604E+02 -.295E+01 -.291E+02 -.624E+02 0.185E+01 0.191E+01 0.204E+01 0.120E+01 0.777E-05 -.326E-05 -.706E-05
-.159E+02 0.432E+02 -.326E+02 0.184E+02 -.445E+02 0.338E+02 -.248E+01 0.142E+01 -.122E+01 -.168E-05 0.525E-05 -.175E-04
0.864E+02 -.198E+02 -.262E+02 -.932E+02 0.221E+02 0.250E+02 0.672E+01 -.232E+01 0.118E+01 -.202E-04 0.168E-04 -.147E-05
-.179E+02 -.442E+02 -.784E+02 0.213E+02 0.484E+02 0.831E+02 -.332E+01 -.429E+01 -.465E+01 0.101E-04 0.280E-04 0.997E-05
-.561E+02 -.280E+02 0.495E+02 0.629E+02 0.295E+02 -.524E+02 -.659E+01 -.995E+00 0.270E+01 -.155E-04 0.434E-05 0.316E-05
0.893E+01 -.610E+02 -.575E+02 -.927E+01 0.638E+02 0.626E+02 0.650E+00 -.301E+01 -.581E+01 0.145E-05 -.397E-05 -.169E-04
-.202E+02 -.114E+02 -.854E+02 0.194E+02 0.115E+02 0.906E+02 0.103E+01 -.221E-01 -.515E+01 -.489E-05 0.648E-05 -.507E-05
-.963E+02 0.142E+02 -.764E+01 0.101E+03 -.157E+02 0.695E+01 -.505E+01 0.158E+01 0.753E+00 -.156E-04 -.608E-06 -.840E-05
-.380E+02 -.595E+02 0.824E+02 0.413E+02 0.661E+02 -.861E+02 -.328E+01 -.647E+01 0.371E+01 -.170E-04 -.405E-04 0.137E-04
0.927E+01 -.118E+02 -.849E+02 -.906E+01 0.115E+02 0.901E+02 -.751E-01 0.260E+00 -.537E+01 -.469E-05 0.681E-05 -.660E-05
0.367E+02 0.322E+02 -.246E+01 -.396E+02 -.370E+02 0.684E+00 0.215E+01 0.463E+01 0.197E+01 -.165E-06 0.110E-04 -.598E-05
0.459E+02 -.610E+02 -.649E+01 -.490E+02 0.653E+02 0.495E+01 0.288E+01 -.433E+01 0.154E+01 0.989E-06 -.101E-04 -.354E-06
0.112E+02 -.820E+02 0.141E+02 -.113E+02 0.868E+02 -.162E+02 0.190E+00 -.490E+01 0.210E+01 -.177E-05 -.288E-04 0.996E-05
0.389E+01 -.363E+02 -.731E+02 -.364E+01 0.368E+02 0.783E+02 -.232E+00 -.587E+00 -.529E+01 -.705E-06 -.174E-04 0.221E-04
0.619E+02 -.156E+02 0.369E-01 -.666E+02 0.133E+02 -.111E+01 0.477E+01 0.226E+01 0.106E+01 0.156E-05 -.186E-04 0.676E-05
-.328E+02 -.890E+02 0.881E+02 0.346E+02 0.954E+02 -.932E+02 -.177E+01 -.632E+01 0.514E+01 -.144E-04 -.677E-04 0.157E-04
-.364E+02 -.890E+02 -.736E+02 0.367E+02 0.950E+02 0.796E+02 -.233E+00 -.588E+01 -.596E+01 -.158E-04 0.110E-04 0.533E-04
-.468E+02 0.150E+02 0.522E+02 0.475E+02 -.152E+02 -.550E+02 -.661E+00 0.139E+00 0.296E+01 0.124E-04 0.381E-05 -.912E-06
-.724E+02 0.267E+02 -.190E+02 0.749E+02 -.277E+02 0.207E+02 -.246E+01 0.832E+00 -.172E+01 0.616E-05 -.610E-05 -.700E-05
0.359E+02 0.455E+02 0.395E+00 -.385E+02 -.468E+02 0.563E+00 0.261E+01 0.134E+01 -.973E+00 -.858E-05 0.222E-05 0.205E-05
0.539E+01 0.181E+01 0.534E+02 -.594E+01 -.246E-01 -.559E+02 0.539E+00 -.178E+01 0.249E+01 0.109E-06 0.600E-05 0.593E-05
0.340E+02 -.184E+01 -.295E+02 -.363E+02 0.379E+01 0.297E+02 0.232E+01 -.199E+01 -.245E+00 0.844E-05 -.829E-06 -.107E-04
0.169E+02 0.582E+02 -.252E+02 -.180E+02 -.610E+02 0.255E+02 0.111E+01 0.285E+01 -.358E+00 0.715E-05 0.667E-05 -.163E-04
-.278E+02 -.586E+02 -.568E+02 0.292E+02 0.665E+02 0.588E+02 -.117E+01 -.726E+01 -.182E+01 -.272E-05 -.167E-04 -.173E-04
-.774E+02 0.590E+02 -.461E+02 0.840E+02 -.638E+02 0.479E+02 -.593E+01 0.443E+01 -.163E+01 -.111E-04 0.126E-04 -.255E-04
-.708E+02 0.122E+02 0.647E+02 0.757E+02 -.107E+02 -.693E+02 -.509E+01 -.149E+01 0.469E+01 -.749E-05 0.176E-04 0.215E-04
-.355E+02 0.837E+02 -.315E+02 0.373E+02 -.889E+02 0.355E+02 -.192E+01 0.534E+01 -.413E+01 -.762E-05 0.335E-04 0.151E-05
-----------------------------------------------------------------------------------------------
0.337E+02 -.512E+02 -.352E+02 0.163E-12 -.199E-12 -.291E-12 -.337E+02 0.512E+02 0.352E+02 0.743E-04 -.618E-03 -.169E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49952 10.53169 4.92258 0.023366 -0.015557 0.018897
8.06492 7.92154 4.20778 0.006621 0.042422 0.004371
4.15687 9.10588 3.44540 -0.010282 -0.005058 -0.010061
19.46000 12.81569 7.26156 -0.036848 0.068889 0.003054
16.67984 11.65119 7.55946 -0.082709 -0.011147 -0.116382
17.80760 15.52229 7.24805 0.046518 -0.033781 -0.005072
8.11452 9.78820 4.29933 -0.082146 -0.034089 -0.071511
5.10127 10.69958 3.71332 0.023679 -0.024714 0.047392
10.84255 10.78306 5.43572 -0.349569 -0.074797 -0.096288
13.39903 9.44486 5.27614 0.128011 0.378836 0.351734
11.27973 8.42204 7.31699 -0.164231 -0.152133 -0.017163
18.26377 11.54428 6.62560 0.212200 -0.045819 0.217315
19.26333 14.53346 6.57400 0.175742 0.135340 0.075061
19.04781 8.44664 6.49432 -0.013886 -0.065697 -0.197214
17.08275 6.43183 5.43473 -0.211072 -0.062701 -0.141216
16.93040 7.34172 8.37049 0.044986 -0.009054 -0.194845
8.48921 10.41637 2.81445 -0.011006 -0.000255 0.036225
9.28803 10.22863 5.36965 0.017997 0.066481 0.099208
5.83723 11.23677 2.30928 -0.054416 0.035862 -0.088284
4.03687 11.90835 4.13587 -0.166597 0.035004 0.046267
17.96569 11.70908 5.01372 -0.072274 -0.073958 -0.212034
18.80650 10.01677 6.90373 0.102091 -0.042318 0.041560
19.13938 14.29838 4.92060 0.000988 -0.035203 0.028881
20.67238 15.40068 6.80610 -0.099830 -0.021015 -0.133095
11.83846 9.48106 6.03809 -0.022604 -0.023557 -0.125919
10.41054 9.18250 8.60618 0.105359 0.053013 -0.061863
13.75349 11.16140 5.12477 0.122029 -0.437692 1.044909
17.66610 7.41305 6.75255 0.110510 0.286615 0.481113
18.00467 7.72317 9.65788 -0.774649 -0.296931 -0.410039
18.11729 5.17344 4.85960 0.316910 -0.230409 0.030726
6.15760 9.96187 5.80389 -0.007117 0.008986 -0.004034
6.74576 11.54760 5.28145 -0.018215 -0.016258 -0.010592
7.73589 10.85483 2.36633 -0.000876 -0.018529 0.005014
7.90687 7.45858 5.19261 -0.006332 0.003634 0.019910
9.01535 7.53897 3.80572 -0.001227 0.004007 -0.004144
7.26125 7.58744 3.53472 -0.008866 -0.029877 -0.013210
3.36025 9.23482 2.69759 -0.017442 -0.009349 -0.023823
3.68849 8.75938 4.38007 -0.003703 -0.001637 0.007336
4.81994 8.30136 3.09430 0.010167 0.004000 -0.009219
5.27507 11.68541 1.65651 0.032787 -0.017784 0.025335
3.18481 11.65207 4.52476 0.092942 0.020017 -0.043729
11.32964 11.17565 4.09337 -0.157846 0.006822 -0.085568
10.83878 11.95154 6.36787 0.031016 -0.029651 -0.002462
14.25779 8.57962 6.15524 0.070731 0.076134 -0.074881
13.51592 8.92317 3.88730 -0.171293 -0.121772 -0.095985
10.33282 7.42038 6.72950 0.062860 0.046102 0.100137
12.47908 7.75019 7.89966 -0.028546 0.049584 -0.035922
9.46721 9.52180 8.43260 -0.048065 -0.021631 -0.027940
10.88646 9.80609 9.25698 0.025572 -0.058265 -0.039243
14.69335 11.29780 4.76036 0.270441 0.465909 -0.155267
13.67238 11.62655 6.05630 0.314276 -0.222073 -0.757881
19.24421 12.82804 8.34460 0.279170 0.086152 0.027077
20.50251 12.49644 7.10095 0.013528 0.071963 0.062880
18.36944 12.49185 4.59020 -0.005709 0.097863 0.043557
16.70999 11.59807 8.65807 0.133828 -0.056470 -0.147805
16.24341 10.73051 7.15971 -0.786788 -0.104987 0.192004
16.09845 12.52571 7.24703 -0.220790 -0.024127 0.005072
17.78178 16.53473 6.80924 0.036459 -0.079388 0.004218
17.87117 15.63913 8.34341 0.017849 -0.021398 -0.052120
16.83749 15.04870 7.02752 0.078907 -0.031323 -0.013491
19.34531 15.04885 4.34285 0.007748 0.050435 -0.026724
20.67078 16.07375 7.49995 0.013285 0.114313 0.080300
19.37148 8.34902 5.03119 0.011671 -0.032650 0.097023
20.21934 8.03553 7.31184 0.041978 -0.123707 0.018387
15.82764 5.78786 5.92823 0.048251 0.030489 -0.014916
16.83704 7.28894 4.24131 -0.009709 0.004075 -0.008563
15.81117 8.32798 8.48586 0.064619 -0.038175 -0.037362
16.41148 5.94970 8.53414 0.045076 0.043127 0.009300
18.16970 8.68257 9.88961 0.166102 0.644646 0.204821
18.79458 7.14463 9.86273 0.598684 -0.365821 0.173108
18.86192 5.39263 4.19466 -0.149532 -0.013539 0.104082
18.40701 4.40269 5.46896 -0.110780 0.203577 -0.140407
-----------------------------------------------------------------------------------
total drift: -0.008817 -0.010883 0.023289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0769077329 eV
energy without entropy= -383.1285094512 energy(sigma->0) = -383.09410831
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.501 0.013 2.187
5 0.673 1.520 0.017 2.211
6 0.671 1.498 0.017 2.185
7 0.667 0.962 0.335 1.964
8 0.673 0.962 0.321 1.956
9 0.680 0.964 0.268 1.912
10 0.684 0.981 0.230 1.895
11 0.678 0.977 0.233 1.889
12 0.669 0.981 0.351 2.001
13 0.671 0.954 0.315 1.940
14 0.673 0.963 0.274 1.909
15 0.679 0.984 0.239 1.902
16 0.679 0.973 0.231 1.883
17 1.244 2.949 0.010 4.203
18 1.237 2.972 0.005 4.214
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.242 2.955 0.010 4.208
22 1.234 2.982 0.004 4.220
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.011 4.200
25 0.974 2.201 0.006 3.180
26 0.965 2.229 0.014 3.208
27 0.981 2.189 0.015 3.186
28 0.975 2.188 0.006 3.169
29 0.961 2.261 0.015 3.236
30 0.965 2.225 0.014 3.204
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 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 0.154 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 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 0.162 0.004 0.000 0.166
51 0.156 0.004 0.000 0.159
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.162 0.002 0.000 0.165
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.165 0.004 0.000 0.170
70 0.166 0.004 0.000 0.170
71 0.160 0.004 0.000 0.164
72 0.159 0.004 0.000 0.164
--------------------------------------------------
tot 33.13 55.78 3.04 91.95
total amount of memory used by VASP MPI-rank0 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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): 691.233
User time (sec): 614.873
System time (sec): 76.360
Elapsed time (sec): 692.337
Maximum memory used (kb): 1305168.
Average memory used (kb): N/A
Minor page faults: 382823
Major page faults: 0
Voluntary context switches: 13212