iterations/neb0_image07_iter20_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:43:31
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.360 0.531 0.423- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.373 0.421 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.463 0.519 0.412- 39 1.09 37 1.10 38 1.10 8 1.85
4 0.582 0.352 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.519 0.390 0.464- 55 1.09 57 1.10 56 1.11 12 1.86
6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.575 0.418- 20 1.67 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.384 0.426- 21 1.65 22 1.66 5 1.86 4 1.88
13 0.565 0.263 0.291- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.643 0.505 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.475 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.415 0.625 0.329- 41 0.97 8 1.67
21 0.607 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.461 0.431- 14 1.65 12 1.66
23 0.581 0.225 0.385- 61 0.97 13 1.67
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73
28 0.627 0.587 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.01 70 1.01 16 1.72
30 0.687 0.634 0.633- 72 1.02 71 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.567 0.401- 1 1.10
33 0.369 0.590 0.597- 17 0.98
34 0.370 0.380 0.521- 2 1.10
35 0.360 0.403 0.634- 2 1.10
36 0.409 0.432 0.578- 2 1.10
37 0.496 0.544 0.412- 3 1.10
38 0.462 0.487 0.352- 3 1.10
39 0.463 0.487 0.470- 3 1.09
40 0.443 0.646 0.524- 19 0.97
41 0.444 0.632 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.326 0.688- 10 1.49
45 0.204 0.422 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.355 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.440 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.502 0.421 0.416- 5 1.09
56 0.517 0.415 0.530- 5 1.11
57 0.501 0.342 0.466- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.277 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.606 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.640 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.583 0.268- 29 1.01
70 0.646 0.625 0.273- 29 1.01
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 0.606- 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)
0.360272810 0.530630140 0.423290770
0.373124310 0.421458450 0.569739390
0.463463860 0.519085050 0.411629520
0.581604740 0.352163300 0.308446510
0.519253880 0.389571140 0.463995900
0.504597170 0.252574570 0.267059030
0.341432650 0.497434610 0.534442870
0.414575270 0.575299980 0.418157040
0.236188610 0.481010660 0.556974740
0.180592280 0.398006650 0.680271810
0.232181350 0.332292120 0.524399330
0.578075330 0.384296550 0.426114260
0.565471280 0.263142470 0.290600830
0.642885850 0.505457430 0.459231700
0.633983600 0.614362630 0.596790880
0.603585890 0.640322250 0.407323190
0.344755450 0.557737490 0.609587450
0.288615300 0.475489270 0.526387290
0.416951440 0.617759970 0.515000430
0.415133570 0.625470240 0.329405750
0.607055230 0.336008320 0.494050750
0.599169070 0.460695710 0.430526870
0.580598580 0.224527610 0.384936120
0.595152850 0.226122220 0.210742440
0.216600430 0.402284890 0.588394790
0.233398430 0.344770890 0.410812590
0.133071690 0.446361010 0.673132150
0.627428100 0.586548570 0.486391730
0.614782450 0.620855310 0.297784950
0.686786860 0.634298770 0.633370970
0.360191740 0.490174520 0.373266480
0.335235700 0.567446050 0.401218940
0.368546840 0.589875930 0.596532630
0.369789930 0.380437250 0.521275320
0.360467060 0.403349630 0.634253020
0.408838100 0.432387760 0.578013730
0.496099240 0.544017310 0.412256570
0.461817670 0.486969960 0.352118810
0.462513710 0.486702340 0.470355720
0.442628860 0.646466560 0.524430200
0.444326780 0.632469970 0.302845410
0.230464770 0.526680100 0.634958090
0.210733770 0.507603540 0.479246820
0.167701310 0.326332810 0.688467610
0.203632230 0.422392340 0.762154580
0.278107820 0.310620320 0.549312160
0.199056110 0.278896570 0.544763680
0.259859460 0.368717790 0.382873680
0.204910530 0.355413710 0.376828120
0.132883480 0.493983040 0.696842070
0.110391540 0.440381980 0.623375850
0.562067490 0.384032240 0.262788230
0.616823800 0.357357780 0.288768740
0.603948520 0.289074220 0.476370660
0.501856240 0.420738580 0.415685140
0.516765910 0.414718180 0.529689990
0.501295380 0.341548100 0.466314750
0.495321680 0.199424160 0.262476630
0.495292800 0.276658360 0.203686970
0.484185610 0.275352560 0.319904990
0.583505770 0.176221270 0.382676120
0.581984230 0.222127520 0.151982730
0.665030440 0.476890700 0.539831620
0.674704670 0.505252150 0.382535060
0.606490090 0.676382150 0.603109870
0.617637380 0.561430620 0.658069330
0.553763750 0.639573660 0.414820570
0.620538790 0.709249170 0.425214710
0.598350740 0.582795410 0.267574500
0.646214850 0.624665580 0.273480160
0.708242510 0.596879510 0.650890540
0.703826330 0.673396630 0.605833510
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)
0.36027281 0.53063014 0.42329077
0.37312431 0.42145845 0.56973939
0.46346386 0.51908505 0.41162952
0.58160474 0.35216330 0.30844651
0.51925388 0.38957114 0.46399590
0.50459717 0.25257457 0.26705903
0.34143265 0.49743461 0.53444287
0.41457527 0.57529998 0.41815704
0.23618861 0.48101066 0.55697474
0.18059228 0.39800665 0.68027181
0.23218135 0.33229212 0.52439933
0.57807533 0.38429655 0.42611426
0.56547128 0.26314247 0.29060083
0.64288585 0.50545743 0.45923170
0.63398360 0.61436263 0.59679088
0.60358589 0.64032225 0.40732319
0.34475545 0.55773749 0.60958745
0.28861530 0.47548927 0.52638729
0.41695144 0.61775997 0.51500043
0.41513357 0.62547024 0.32940575
0.60705523 0.33600832 0.49405075
0.59916907 0.46069571 0.43052687
0.58059858 0.22452761 0.38493612
0.59515285 0.22612222 0.21074244
0.21660043 0.40228489 0.58839479
0.23339843 0.34477089 0.41081259
0.13307169 0.44636101 0.67313215
0.62742810 0.58654857 0.48639173
0.61478245 0.62085531 0.29778495
0.68678686 0.63429877 0.63337097
0.36019174 0.49017452 0.37326648
0.33523570 0.56744605 0.40121894
0.36854684 0.58987593 0.59653263
0.36978993 0.38043725 0.52127532
0.36046706 0.40334963 0.63425302
0.40883810 0.43238776 0.57801373
0.49609924 0.54401731 0.41225657
0.46181767 0.48696996 0.35211881
0.46251371 0.48670234 0.47035572
0.44262886 0.64646656 0.52443020
0.44432678 0.63246997 0.30284541
0.23046477 0.52668010 0.63495809
0.21073377 0.50760354 0.47924682
0.16770131 0.32633281 0.68846761
0.20363223 0.42239234 0.76215458
0.27810782 0.31062032 0.54931216
0.19905611 0.27889657 0.54476368
0.25985946 0.36871779 0.38287368
0.20491053 0.35541371 0.37682812
0.13288348 0.49398304 0.69684207
0.11039154 0.44038198 0.62337585
0.56206749 0.38403224 0.26278823
0.61682380 0.35735778 0.28876874
0.60394852 0.28907422 0.47637066
0.50185624 0.42073858 0.41568514
0.51676591 0.41471818 0.52968999
0.50129538 0.34154810 0.46631475
0.49532168 0.19942416 0.26247663
0.49529280 0.27665836 0.20368697
0.48418561 0.27535256 0.31990499
0.58350577 0.17622127 0.38267612
0.58198423 0.22212752 0.15198273
0.66503044 0.47689070 0.53983162
0.67470467 0.50525215 0.38253506
0.60649009 0.67638215 0.60310987
0.61763738 0.56143062 0.65806933
0.55376375 0.63957366 0.41482057
0.62053879 0.70924917 0.42521471
0.59835074 0.58279541 0.26757450
0.64621485 0.62466558 0.27348016
0.70824251 0.59687951 0.65089054
0.70382633 0.67339663 0.60583351
position of ions in cartesian coordinates (Angst):
10.80818430 10.61260280 6.34936155
11.19372930 8.42916900 8.54609085
13.90391580 10.38170100 6.17444280
17.44814220 7.04326600 4.62669765
15.57761640 7.79142280 6.95993850
15.13791510 5.05149140 4.00588545
10.24297950 9.94869220 8.01664305
12.43725810 11.50599960 6.27235560
7.08565830 9.62021320 8.35462110
5.41776840 7.96013300 10.20407715
6.96544050 6.64584240 7.86598995
17.34225990 7.68593100 6.39171390
16.96413840 5.26284940 4.35901245
19.28657550 10.10914860 6.88847550
19.01950800 12.28725260 8.95186320
18.10757670 12.80644500 6.10984785
10.34266350 11.15474980 9.14381175
8.65845900 9.50978540 7.89580935
12.50854320 12.35519940 7.72500645
12.45400710 12.50940480 4.94108625
18.21165690 6.72016640 7.41076125
17.97507210 9.21391420 6.45790305
17.41795740 4.49055220 5.77404180
17.85458550 4.52244440 3.16113660
6.49801290 8.04569780 8.82592185
7.00195290 6.89541780 6.16218885
3.99215070 8.92722020 10.09698225
18.82284300 11.73097140 7.29587595
18.44347350 12.41710620 4.46677425
20.60360580 12.68597540 9.50056455
10.80575220 9.80349040 5.59899720
10.05707100 11.34892100 6.01828410
11.05640520 11.79751860 8.94798945
11.09369790 7.60874500 7.81912980
10.81401180 8.06699260 9.51379530
12.26514300 8.64775520 8.67020595
14.88297720 10.88034620 6.18384855
13.85453010 9.73939920 5.28178215
13.87541130 9.73404680 7.05533580
13.27886580 12.92933120 7.86645300
13.32980340 12.64939940 4.54268115
6.91394310 10.53360200 9.52437135
6.32201310 10.15207080 7.18870230
5.03103930 6.52665620 10.32701415
6.10896690 8.44784680 11.43231870
8.34323460 6.21240640 8.23968240
5.97168330 5.57793140 8.17145520
7.79578380 7.37435580 5.74310520
6.14731590 7.10827420 5.65242180
3.98650440 9.87966080 10.45263105
3.31174620 8.80763960 9.35063775
16.86202470 7.68064480 3.94182345
18.50471400 7.14715560 4.33153110
18.11845560 5.78148440 7.14555990
15.05568720 8.41477160 6.23527710
15.50297730 8.29436360 7.94534985
15.03886140 6.83096200 6.99472125
14.85965040 3.98848320 3.93714945
14.85878400 5.53316720 3.05530455
14.52556830 5.50705120 4.79857485
17.50517310 3.52442540 5.74014180
17.45952690 4.44255040 2.27974095
19.95091320 9.53781400 8.09747430
20.24114010 10.10504300 5.73802590
18.19470270 13.52764300 9.04664805
18.52912140 11.22861240 9.87103995
16.61291250 12.79147320 6.22230855
18.61616370 14.18498340 6.37822065
17.95052220 11.65590820 4.01361750
19.38644550 12.49331160 4.10220240
21.24727530 11.93759020 9.76335810
21.11478990 13.46793260 9.08750265
--------------------------------------------------------------------------------------------------------
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 1508497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8019. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2415
Maximum index for augmentation-charges 4253 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1506949E+04 (-0.4356038E+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 = 15492.23479078
-Hartree energ DENC = -21008.45352344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08916066
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00231754
eigenvalues EBANDS = -1046.76894937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.94911326 eV
energy without entropy = 1506.95143081 energy(sigma->0) = 1506.94988578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258386E+04 (-0.1184098E+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 = 15492.23479078
-Hartree energ DENC = -21008.45352344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08916066
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03995830
eigenvalues EBANDS = -2305.19694963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.56338886 eV
energy without entropy = 248.52343055 energy(sigma->0) = 248.55006942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6078682E+03 (-0.6038164E+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 = 15492.23479078
-Hartree energ DENC = -21008.45352344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08916066
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03393030
eigenvalues EBANDS = -2913.05915729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.30484681 eV
energy without entropy = -359.33877711 energy(sigma->0) = -359.31615691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7378323E+02 (-0.7347044E+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 = 15492.23479078
-Hartree energ DENC = -21008.45352344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08916066
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03019129
eigenvalues EBANDS = -2986.83864575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.08807427 eV
energy without entropy = -433.11826556 energy(sigma->0) = -433.09813804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1695418E+01 (-0.1692550E+01)
number of electron 184.0000056 magnetization
augmentation part 8.2850117 magnetization
Broyden mixing:
rms(total) = 0.42664E+01 rms(broyden)= 0.42638E+01
rms(prec ) = 0.44263E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21008.45352344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08916066
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03035000
eigenvalues EBANDS = -2988.53422278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78349260 eV
energy without entropy = -434.81384260 energy(sigma->0) = -434.79360926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4596991E+02 (-0.1499422E+02)
number of electron 184.0000038 magnetization
augmentation part 6.3920159 magnetization
Broyden mixing:
rms(total) = 0.20861E+01 rms(broyden)= 0.20854E+01
rms(prec ) = 0.21240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21434.18546360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38343174
PAW double counting = 10136.49594437 -9991.00351152
entropy T*S EENTRO = 0.04238542
eigenvalues EBANDS = -2537.02286456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81358176 eV
energy without entropy = -388.85596718 energy(sigma->0) = -388.82771024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3510291E+01 (-0.1245606E+01)
number of electron 184.0000036 magnetization
augmentation part 6.1014371 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21574.32576615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.58573563
PAW double counting = 15059.89459400 -14915.12110926
entropy T*S EENTRO = 0.04414044
eigenvalues EBANDS = -2400.85738196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.30329092 eV
energy without entropy = -385.34743136 energy(sigma->0) = -385.31800440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1412841E+01 (-0.2683983E+00)
number of electron 184.0000037 magnetization
augmentation part 6.1941010 magnetization
Broyden mixing:
rms(total) = 0.43180E+00 rms(broyden)= 0.43172E+00
rms(prec ) = 0.45016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.2507 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21645.09633244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57639835
PAW double counting = 17298.92406314 -17154.37038146
entropy T*S EENTRO = 0.02372175
eigenvalues EBANDS = -2332.42441536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89044964 eV
energy without entropy = -383.91417139 energy(sigma->0) = -383.89835689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5570069E+00 (-0.7209836E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1664346 magnetization
Broyden mixing:
rms(total) = 0.12046E+00 rms(broyden)= 0.12024E+00
rms(prec ) = 0.14127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
2.2994 1.1079 0.9650 0.9650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21724.13065184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.66548601
PAW double counting = 18951.83815350 -18807.57888508
entropy T*S EENTRO = 0.03336605
eigenvalues EBANDS = -2256.63740781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33344278 eV
energy without entropy = -383.36680883 energy(sigma->0) = -383.34456480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4789969E-01 (-0.5596342E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1571303 magnetization
Broyden mixing:
rms(total) = 0.77505E-01 rms(broyden)= 0.77349E-01
rms(prec ) = 0.93456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
2.2560 1.3521 1.0222 1.0222 0.6366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21742.17679120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21805739
PAW double counting = 19050.28036470 -18905.99425293
entropy T*S EENTRO = 0.02360560
eigenvalues EBANDS = -2239.11302303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28554309 eV
energy without entropy = -383.30914869 energy(sigma->0) = -383.29341162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2480572E-01 (-0.3170767E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1531260 magnetization
Broyden mixing:
rms(total) = 0.60472E-01 rms(broyden)= 0.60440E-01
rms(prec ) = 0.75071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
2.0354 2.0354 1.0930 1.0930 0.8387 0.8387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21755.12088280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47987641
PAW double counting = 19045.69842491 -18901.36152362
entropy T*S EENTRO = 0.03130964
eigenvalues EBANDS = -2226.46443828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26073737 eV
energy without entropy = -383.29204700 energy(sigma->0) = -383.27117391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2138349E-01 (-0.1114757E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1518200 magnetization
Broyden mixing:
rms(total) = 0.74923E-01 rms(broyden)= 0.74694E-01
rms(prec ) = 0.85507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
2.1452 1.9149 1.2209 1.2209 0.9881 0.7368 0.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21775.10331494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85182080
PAW double counting = 19031.28162016 -18886.88032832
entropy T*S EENTRO = 0.03939400
eigenvalues EBANDS = -2206.90504196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23935388 eV
energy without entropy = -383.27874788 energy(sigma->0) = -383.25248521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1145383E-01 (-0.6612489E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1499815 magnetization
Broyden mixing:
rms(total) = 0.31725E-01 rms(broyden)= 0.31511E-01
rms(prec ) = 0.41884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
2.4718 2.4718 1.1343 1.1343 0.8711 0.8711 0.4887 0.4887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21781.37547691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97353006
PAW double counting = 19037.67892223 -18893.26642142
entropy T*S EENTRO = 0.03964930
eigenvalues EBANDS = -2200.75459968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22790004 eV
energy without entropy = -383.26754934 energy(sigma->0) = -383.24111648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1296386E-02 (-0.1802509E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1499022 magnetization
Broyden mixing:
rms(total) = 0.41326E-01 rms(broyden)= 0.41283E-01
rms(prec ) = 0.48280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
2.8085 2.6479 1.0200 1.0200 1.1221 1.1221 1.0564 0.6256 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21792.01212261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12736799
PAW double counting = 19014.12453132 -18869.68064656
entropy T*S EENTRO = 0.03835614
eigenvalues EBANDS = -2190.30317910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22919643 eV
energy without entropy = -383.26755257 energy(sigma->0) = -383.24198181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4636744E-02 (-0.4399890E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1484440 magnetization
Broyden mixing:
rms(total) = 0.26551E-01 rms(broyden)= 0.26381E-01
rms(prec ) = 0.32961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
3.0012 2.5692 1.0699 1.0699 1.0928 1.0928 0.9778 0.8970 0.4802 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21802.53166466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27458716
PAW double counting = 18999.52862403 -18855.06732044
entropy T*S EENTRO = 0.04095132
eigenvalues EBANDS = -2179.95550696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23383317 eV
energy without entropy = -383.27478449 energy(sigma->0) = -383.24748361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5717097E-02 (-0.6409235E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1470251 magnetization
Broyden mixing:
rms(total) = 0.17840E-01 rms(broyden)= 0.17832E-01
rms(prec ) = 0.23102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
3.6275 2.5329 1.5870 0.8711 0.8711 1.2998 1.0576 1.0576 0.8076 0.5507
0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21807.55292117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32623727
PAW double counting = 18994.08861872 -18849.62774848
entropy T*S EENTRO = 0.04021620
eigenvalues EBANDS = -2174.99044917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23955027 eV
energy without entropy = -383.27976647 energy(sigma->0) = -383.25295567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1411924E-01 (-0.1982208E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1458549 magnetization
Broyden mixing:
rms(total) = 0.46097E-01 rms(broyden)= 0.45867E-01
rms(prec ) = 0.52150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
3.6757 2.5197 1.4901 1.4901 1.0404 1.0404 0.9153 0.9153 0.7285 0.4511
0.4511 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21815.79634874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38906970
PAW double counting = 18978.28520965 -18833.81834984
entropy T*S EENTRO = 0.03826442
eigenvalues EBANDS = -2166.82801109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25366951 eV
energy without entropy = -383.29193393 energy(sigma->0) = -383.26642432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1827303E-03 (-0.7365983E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1463348 magnetization
Broyden mixing:
rms(total) = 0.22233E-01 rms(broyden)= 0.22203E-01
rms(prec ) = 0.25520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
3.8701 2.4812 1.7253 1.3120 1.0343 1.0343 1.0156 1.0156 0.5549 0.5549
0.6828 0.5543 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21816.94275115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39547057
PAW double counting = 18978.00188992 -18833.53408759
entropy T*S EENTRO = 0.03849183
eigenvalues EBANDS = -2165.68899674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25348678 eV
energy without entropy = -383.29197861 energy(sigma->0) = -383.26631739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6959835E-02 (-0.9760380E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1466094 magnetization
Broyden mixing:
rms(total) = 0.10350E-01 rms(broyden)= 0.10295E-01
rms(prec ) = 0.12444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
4.9658 2.4365 2.2221 1.3782 1.3782 1.0471 1.0471 0.8876 0.8876 0.7161
0.7161 0.5374 0.5374 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21819.67582485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40734335
PAW double counting = 18978.98516848 -18834.51650383
entropy T*S EENTRO = 0.03892574
eigenvalues EBANDS = -2162.97605188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26044661 eV
energy without entropy = -383.29937236 energy(sigma->0) = -383.27342186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9144485E-02 (-0.1064615E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1467577 magnetization
Broyden mixing:
rms(total) = 0.74526E-02 rms(broyden)= 0.73452E-02
rms(prec ) = 0.85166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
5.7626 2.7406 2.2868 1.5457 1.1347 1.1347 1.1230 1.1230 1.0399 0.7604
0.7604 0.7117 0.5180 0.5180 0.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21823.61000271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42179813
PAW double counting = 18977.79263512 -18833.32137316
entropy T*S EENTRO = 0.03980473
eigenvalues EBANDS = -2159.06894960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26959110 eV
energy without entropy = -383.30939583 energy(sigma->0) = -383.28285934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5741660E-02 (-0.4495989E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1464394 magnetization
Broyden mixing:
rms(total) = 0.31694E-02 rms(broyden)= 0.31451E-02
rms(prec ) = 0.39651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
6.4247 2.8623 2.3984 1.8193 1.1660 1.1660 1.1842 1.1842 0.9616 0.9616
0.7655 0.7655 0.6993 0.5209 0.5209 0.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21825.19284922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42158490
PAW double counting = 18977.22347761 -18832.75278464
entropy T*S EENTRO = 0.03926618
eigenvalues EBANDS = -2157.49052398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27533276 eV
energy without entropy = -383.31459894 energy(sigma->0) = -383.28842149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4418727E-02 (-0.3721806E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1463379 magnetization
Broyden mixing:
rms(total) = 0.27420E-02 rms(broyden)= 0.27371E-02
rms(prec ) = 0.31872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
6.8042 3.3379 2.4380 1.7749 1.7749 1.1139 1.1139 1.1369 1.0378 1.0378
0.7787 0.7787 0.7690 0.7690 0.5226 0.5226 0.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21825.82213606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41697696
PAW double counting = 18979.40190404 -18834.93111478
entropy T*S EENTRO = 0.03935338
eigenvalues EBANDS = -2156.86123141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27975149 eV
energy without entropy = -383.31910487 energy(sigma->0) = -383.29286928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2624812E-02 (-0.1530506E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1462947 magnetization
Broyden mixing:
rms(total) = 0.13604E-02 rms(broyden)= 0.13501E-02
rms(prec ) = 0.16214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
7.4540 3.7457 2.2711 2.1168 2.1168 1.1523 1.1523 1.1793 1.0594 1.0594
0.7738 0.7738 0.8801 0.8801 0.7242 0.5218 0.5218 0.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21826.10708658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41258093
PAW double counting = 18981.29155445 -18836.82118702
entropy T*S EENTRO = 0.03949646
eigenvalues EBANDS = -2156.57423091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28237630 eV
energy without entropy = -383.32187276 energy(sigma->0) = -383.29554179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1617206E-02 (-0.8269930E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1463641 magnetization
Broyden mixing:
rms(total) = 0.10204E-02 rms(broyden)= 0.10188E-02
rms(prec ) = 0.11994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6042
7.8343 3.9699 2.2111 2.2111 2.0692 1.1515 1.1515 1.2178 1.0986 1.0986
0.9796 0.9796 0.7742 0.7742 0.8003 0.7580 0.3555 0.5220 0.5220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21826.24134230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40849193
PAW double counting = 18981.43791247 -18836.96697902
entropy T*S EENTRO = 0.03951025
eigenvalues EBANDS = -2156.43808322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28399350 eV
energy without entropy = -383.32350376 energy(sigma->0) = -383.29716359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5027131E-03 (-0.1118590E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1463340 magnetization
Broyden mixing:
rms(total) = 0.82919E-03 rms(broyden)= 0.82914E-03
rms(prec ) = 0.98057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
8.3442 4.4891 2.6215 2.6215 1.8454 1.8454 1.1655 1.1655 1.1429 1.1429
0.9844 0.9844 1.0032 0.7742 0.7742 0.7651 0.7651 0.3555 0.5219 0.5219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21826.28206996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40789760
PAW double counting = 18981.54924718 -18837.07825622
entropy T*S EENTRO = 0.03950666
eigenvalues EBANDS = -2156.39731786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28449622 eV
energy without entropy = -383.32400288 energy(sigma->0) = -383.29766511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5589251E-03 (-0.3336931E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1463262 magnetization
Broyden mixing:
rms(total) = 0.37529E-03 rms(broyden)= 0.37400E-03
rms(prec ) = 0.45438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6981
8.4711 4.9958 2.7321 2.5853 1.9216 1.9216 1.1561 1.1561 1.1858 1.0665
1.0665 1.0072 1.0072 0.7736 0.7736 0.8498 0.8498 0.7403 0.3555 0.5219
0.5219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21826.28127462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40662036
PAW double counting = 18981.28187463 -18836.81062120
entropy T*S EENTRO = 0.03947529
eigenvalues EBANDS = -2156.39762598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28505514 eV
energy without entropy = -383.32453043 energy(sigma->0) = -383.29821357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1290535E-03 (-0.4063303E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1462934 magnetization
Broyden mixing:
rms(total) = 0.39521E-03 rms(broyden)= 0.39186E-03
rms(prec ) = 0.44438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
8.6188 5.1113 2.8973 2.6784 1.9493 1.9493 1.1688 1.1688 1.2269 1.2269
1.1333 1.1333 1.1346 0.7736 0.7736 0.9207 0.9207 0.7595 0.7595 0.3555
0.5219 0.5219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21826.28482131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40678525
PAW double counting = 18981.35113202 -18836.87999711
entropy T*S EENTRO = 0.03943592
eigenvalues EBANDS = -2156.39421535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28518420 eV
energy without entropy = -383.32462012 energy(sigma->0) = -383.29832950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9490169E-04 (-0.3549468E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1462837 magnetization
Broyden mixing:
rms(total) = 0.31743E-03 rms(broyden)= 0.31727E-03
rms(prec ) = 0.36026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
8.6251 5.4548 2.9454 2.5187 1.9960 1.9960 1.1602 1.1602 1.3326 1.3326
1.2189 1.0180 1.0180 0.9920 0.9920 0.7735 0.7735 0.8663 0.7977 0.7573
0.3555 0.5219 0.5219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21826.28374775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40661752
PAW double counting = 18980.96969614 -18836.49857248
entropy T*S EENTRO = 0.03943653
eigenvalues EBANDS = -2156.39520544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28527910 eV
energy without entropy = -383.32471563 energy(sigma->0) = -383.29842461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2928227E-04 (-0.1055407E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1462922 magnetization
Broyden mixing:
rms(total) = 0.14455E-03 rms(broyden)= 0.14392E-03
rms(prec ) = 0.16911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7288
8.7387 5.6352 3.1525 2.3084 2.3084 2.1687 1.2832 1.2832 1.1537 1.1537
1.4028 1.2743 1.2743 0.7737 0.7737 1.0158 1.0158 0.9062 0.9062 0.8019
0.7626 0.3555 0.5219 0.5219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21826.28287247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40663584
PAW double counting = 18981.01220862 -18836.54111404
entropy T*S EENTRO = 0.03944773
eigenvalues EBANDS = -2156.39611045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28530838 eV
energy without entropy = -383.32475611 energy(sigma->0) = -383.29845763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3806780E-04 (-0.1371885E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1462986 magnetization
Broyden mixing:
rms(total) = 0.72664E-04 rms(broyden)= 0.72252E-04
rms(prec ) = 0.88888E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
8.8867 6.0866 3.8725 2.5144 2.5144 1.7101 1.7101 1.4873 1.2062 1.2062
1.1516 1.1516 1.2089 1.2089 0.7737 0.7737 0.9982 0.9982 0.9068 0.9068
0.7679 0.7679 0.3555 0.5219 0.5219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21826.28240650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40665996
PAW double counting = 18980.94192642 -18836.47086227
entropy T*S EENTRO = 0.03944736
eigenvalues EBANDS = -2156.39660780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28534645 eV
energy without entropy = -383.32479381 energy(sigma->0) = -383.29849557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1665719E-04 (-0.7867750E-07)
number of electron 184.0000036 magnetization
augmentation part 6.1462963 magnetization
Broyden mixing:
rms(total) = 0.86475E-04 rms(broyden)= 0.86422E-04
rms(prec ) = 0.94040E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7631
8.9269 6.2423 4.1148 2.5943 2.5943 1.7807 1.7807 1.6565 1.1598 1.1598
1.1502 1.1502 1.1558 1.1558 1.0331 1.0331 0.7737 0.7737 0.9019 0.9019
0.8234 0.8234 0.7561 0.3555 0.5219 0.5219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21826.28130518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40661903
PAW double counting = 18980.88864263 -18836.41757267
entropy T*S EENTRO = 0.03944682
eigenvalues EBANDS = -2156.39769012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28536311 eV
energy without entropy = -383.32480993 energy(sigma->0) = -383.29851205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4864665E-05 (-0.2250457E-07)
number of electron 184.0000036 magnetization
augmentation part 6.1462963 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15492.23479078
-Hartree energ DENC = -21826.28013082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40659915
PAW double counting = 18980.91105973 -18836.43997267
entropy T*S EENTRO = 0.03944907
eigenvalues EBANDS = -2156.39886880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28536797 eV
energy without entropy = -383.32481704 energy(sigma->0) = -383.29851766
--------------------------------------------------------------------------------------------------------
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 -57.6246 2 -57.5422 3 -57.8351 4 -57.7261 5 -57.5027
6 -58.0502 7 -93.1823 8 -93.4283 9 -93.3047 10 -93.0164
11 -92.9706 12 -93.2253 13 -93.6169 14 -93.3124 15 -93.0401
16 -93.2064 17 -79.4773 18 -79.9254 19 -80.4121 20 -80.1359
21 -79.5630 22 -79.9805 23 -80.5321 24 -80.3047 25 -72.1837
26 -72.3632 27 -72.5060 28 -72.1717 29 -72.6719 30 -72.4004
31 -41.7341 32 -41.6759 33 -43.5267 34 -41.3535 35 -41.2982
36 -41.3805 37 -41.7402 38 -41.8006 39 -41.7345 40 -44.7400
41 -44.5325 42 -40.0610 43 -39.9644 44 -40.0228 45 -40.0129
46 -39.9256 47 -40.0055 48 -43.0745 49 -43.0885 50 -43.1982
51 -43.2141 52 -41.8670 53 -41.7800 54 -43.6537 55 -41.5113
56 -41.3371 57 -41.4318 58 -41.8301 59 -41.8889 60 -41.8215
61 -44.8426 62 -44.7386 63 -40.0777 64 -40.0191 65 -40.1175
66 -40.1030 67 -40.1707 68 -40.1767 69 -43.4155 70 -43.3904
71 -43.0808 72 -43.0964
E-fermi : -5.3553 XC(G=0): -1.0325 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0925 2.00000
2 -24.9047 2.00000
3 -24.5269 2.00000
4 -24.4108 2.00000
5 -24.2996 2.00000
6 -24.2158 2.00000
7 -23.7845 2.00000
8 -23.6877 2.00000
9 -20.8754 2.00000
10 -20.6897 2.00000
11 -20.5398 2.00000
12 -20.5039 2.00000
13 -19.8135 2.00000
14 -19.7432 2.00000
15 -17.4035 2.00000
16 -17.2965 2.00000
17 -16.9078 2.00000
18 -16.7391 2.00000
19 -16.4401 2.00000
20 -16.3100 2.00000
21 -13.7502 2.00000
22 -13.7278 2.00000
23 -13.4786 2.00000
24 -13.2775 2.00000
25 -13.0431 2.00000
26 -12.9825 2.00000
27 -12.5609 2.00000
28 -12.4142 2.00000
29 -12.3666 2.00000
30 -12.3230 2.00000
31 -11.8233 2.00000
32 -11.7878 2.00000
33 -11.7661 2.00000
34 -11.6148 2.00000
35 -11.5024 2.00000
36 -11.4864 2.00000
37 -10.7500 2.00000
38 -10.6559 2.00000
39 -10.3659 2.00000
40 -10.3116 2.00000
41 -10.1030 2.00000
42 -10.0313 2.00000
43 -9.9096 2.00000
44 -9.8601 2.00000
45 -9.8275 2.00000
46 -9.8164 2.00000
47 -9.7420 2.00000
48 -9.6630 2.00000
49 -9.5425 2.00000
50 -9.5267 2.00000
51 -9.4305 2.00000
52 -9.3714 2.00000
53 -9.2467 2.00000
54 -9.1991 2.00000
55 -9.1352 2.00000
56 -9.1244 2.00000
57 -8.8647 2.00000
58 -8.8220 2.00000
59 -8.7725 2.00000
60 -8.6754 2.00000
61 -8.6497 2.00000
62 -8.4741 2.00000
63 -8.3523 2.00000
64 -8.2655 2.00000
65 -8.2372 2.00000
66 -8.1631 2.00000
67 -8.0692 2.00000
68 -8.0095 2.00000
69 -7.8734 2.00000
70 -7.7808 2.00000
71 -7.7390 2.00000
72 -7.5751 2.00000
73 -7.5096 2.00000
74 -7.4331 2.00000
75 -7.3685 2.00000
76 -7.2657 2.00000
77 -7.2166 2.00000
78 -7.1966 2.00000
79 -7.0806 2.00000
80 -7.0312 2.00000
81 -6.8803 2.00000
82 -6.8313 2.00000
83 -6.7372 2.00000
84 -6.5717 2.00000
85 -6.2863 2.00000
86 -6.2696 2.00000
87 -6.0510 2.00001
88 -5.9846 2.00008
89 -5.8452 2.00289
90 -5.5799 2.06726
91 -5.5407 2.03156
92 -5.4894 1.89819
93 -0.9630 -0.00000
94 -0.7080 -0.00000
95 -0.5836 -0.00000
96 -0.4765 -0.00000
97 -0.3048 -0.00000
98 -0.2803 -0.00000
99 -0.1193 -0.00000
100 -0.0246 0.00000
101 0.0415 0.00000
102 0.1739 0.00000
103 0.2070 0.00000
104 0.2381 0.00000
105 0.2882 0.00000
106 0.3418 0.00000
107 0.4048 0.00000
108 0.4222 0.00000
109 0.4830 0.00000
110 0.5129 0.00000
111 0.5310 0.00000
112 0.5681 0.00000
113 0.6200 0.00000
114 0.6678 0.00000
115 0.7047 0.00000
116 0.7216 0.00000
117 0.7452 0.00000
118 0.7753 0.00000
119 0.8170 0.00000
120 0.8485 0.00000
121 0.8612 0.00000
122 0.8827 0.00000
123 0.9079 0.00000
124 0.9327 0.00000
125 0.9833 0.00000
126 1.0223 0.00000
127 1.0539 0.00000
128 1.0695 0.00000
129 1.0882 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.450 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.450 0.004 -0.005 -18.670 -0.008 0.009
0.011 0.014 0.004 8.442 0.002 -0.008 -18.654 -0.004
0.004 0.006 -0.005 0.002 8.442 0.009 -0.004 -18.655
total augmentation occupancy for first ion, spin component: 1
7.279 -3.087 0.026 -0.197 -0.117 0.004 -0.031 -0.018
-3.087 1.336 -0.020 0.159 0.085 -0.002 0.017 0.010
0.026 -0.020 1.592 -0.005 0.001 0.137 0.005 -0.006
-0.197 0.159 -0.005 1.601 -0.006 0.004 0.129 0.002
-0.117 0.085 0.001 -0.006 1.595 -0.006 0.001 0.128
0.004 -0.002 0.137 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.005 0.129 0.001 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3061.67946 5746.28122 6684.26180 1189.34365 1088.56003 -981.41643
Hartree 5120.89218 7779.84838 8925.53212 963.06583 925.05470 -937.70478
E(xc) -724.26840 -723.79436 -724.35936 0.64899 0.41204 0.02279
Local -10161.66860-15490.41680-17614.67001 -2109.50349 -1999.76826 1931.87368
n-local -63.39152 -63.66584 -65.81850 0.81402 0.35182 1.00494
augment 9.94313 9.35943 11.79594 -2.19714 -0.58333 -0.52971
Kinetic 2734.72837 2720.50211 2758.69340 -44.39380 -14.31511 -12.73212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3226257 -9.1231210 -11.8018526 -2.2219440 -0.2881050 0.5183755
in kB -1.6596111 -1.6240953 -2.1009623 -0.3955498 -0.0512884 0.0922811
external PRESSURE = -1.7948896 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
-----------------------------------------------------------------------------------------------
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-.190E+02 0.129E+03 -.820E+02 0.173E+02 -.126E+03 0.812E+02 0.173E+01 -.246E+01 0.780E+00 -.350E-04 -.338E-04 0.817E-04
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0.640E+02 0.625E+02 -.766E+02 -.610E+02 -.629E+02 0.762E+02 -.305E+01 0.424E+00 0.535E+00 -.831E-04 -.161E-04 0.530E-04
0.114E+03 0.956E+02 0.774E+02 -.111E+03 -.954E+02 -.766E+02 -.293E+01 -.221E+00 -.834E+00 -.573E-04 0.758E-04 0.713E-04
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0.119E+03 -.187E+03 -.280E+03 -.144E+03 0.185E+03 0.309E+03 0.251E+02 0.141E+01 -.286E+02 0.233E-04 -.150E-03 0.775E-04
0.153E+03 -.213E+01 0.460E+02 -.152E+03 -.780E+01 -.570E+02 -.912E+00 0.991E+01 0.110E+02 -.113E-03 -.232E-03 -.375E-04
0.385E+01 -.257E+03 -.167E+03 -.328E+02 0.249E+03 0.185E+03 0.289E+02 0.823E+01 -.182E+02 -.320E-04 -.942E-04 -.308E-06
0.974E+02 -.241E+03 0.245E+03 -.133E+03 0.253E+03 -.254E+03 0.356E+02 -.125E+02 0.895E+01 -.585E-04 -.159E-03 0.661E-04
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0.133E+03 0.644E+02 -.548E+02 -.133E+03 -.660E+02 0.554E+02 -.262E+00 0.158E+01 -.618E+00 0.166E-03 -.977E-04 -.359E-03
0.108E+03 0.133E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.236E+01 0.152E+02 -.263E+01 0.561E-04 -.128E-03 0.335E-04
0.212E+03 -.302E+02 -.702E+02 -.212E+03 0.206E+02 0.796E+02 -.334E+00 0.961E+01 -.932E+01 0.218E-03 0.179E-04 -.239E-03
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0.218E+02 0.433E+02 0.689E+02 -.218E+02 -.471E+02 -.725E+02 0.660E-01 0.385E+01 0.360E+01 -.563E-05 0.970E-06 0.215E-05
0.674E+02 -.536E+02 0.447E+02 -.712E+02 0.572E+02 -.464E+02 0.363E+01 -.352E+01 0.163E+01 0.204E-04 -.314E-04 0.560E-05
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0.308E+02 -.469E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.308E+00 -.192E+01 -.241E+01 0.301E-04 -.351E-04 -.131E-04
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0.304E+01 -.321E+01 -.555E+02 -.160E+01 0.420E+01 0.580E+02 -.144E+01 -.992E+00 -.256E+01 0.760E-04 -.110E-04 -.130E-04
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0.403E+02 0.566E+02 -.515E+01 -.423E+02 -.589E+02 0.578E+01 0.205E+01 0.225E+01 -.631E+00 0.589E-04 0.694E-04 -.591E-04
-.340E+02 -.105E+02 0.612E+02 0.396E+02 0.138E+02 -.641E+02 -.565E+01 -.329E+01 0.299E+01 -.176E-03 -.103E-03 0.103E-03
0.843E+02 0.143E+01 0.623E+02 -.903E+02 -.298E-01 -.659E+02 0.602E+01 -.140E+01 0.364E+01 0.203E-03 -.423E-04 0.125E-03
0.343E+02 -.776E+02 -.370E+02 -.344E+02 0.843E+02 0.396E+02 0.700E-01 -.673E+01 -.261E+01 0.242E-04 0.632E-04 -.886E-05
0.843E+02 0.424E+01 0.468E+02 -.892E+02 -.513E+01 -.520E+02 0.487E+01 0.891E+00 0.523E+01 -.224E-04 0.163E-05 -.904E-04
0.174E+02 -.343E+02 0.688E+02 -.202E+02 0.373E+02 -.720E+02 0.274E+01 -.306E+01 0.327E+01 -.243E-04 0.108E-04 0.935E-05
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0.327E+02 -.110E+02 0.335E+02 -.356E+02 0.142E+02 -.372E+02 0.269E+01 -.321E+01 0.367E+01 -.155E-04 -.830E-05 0.150E-04
0.967E+01 -.923E+01 -.750E+02 -.100E+02 0.114E+02 0.795E+02 0.344E+00 -.238E+01 -.468E+01 -.284E-04 -.165E-04 0.154E-04
0.428E+02 0.644E+02 -.208E+02 -.452E+02 -.690E+02 0.211E+02 0.267E+01 0.462E+01 -.198E+00 -.122E-04 0.693E-05 0.258E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.141E+01 0.518E+01 0.333E+00 -.247E-05 0.326E-04 0.202E-04
0.355E+02 -.643E+01 0.690E+02 -.369E+02 0.876E+01 -.736E+02 0.143E+01 -.233E+01 0.460E+01 -.152E-04 0.242E-04 0.133E-04
0.569E+02 0.537E+01 -.224E+02 -.600E+02 -.316E+01 0.263E+02 0.304E+01 -.221E+01 -.387E+01 -.110E-04 0.156E-04 0.145E-04
-.230E+02 0.128E+03 -.134E+02 0.239E+02 -.136E+03 0.133E+02 -.834E+00 0.825E+01 0.924E-01 -.162E-04 0.145E-04 0.316E-04
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.806E+00 0.764E+01 -.258E-05 0.128E-04 0.373E-04
-.582E+02 0.209E+02 -.400E+02 0.595E+02 -.221E+02 0.425E+02 -.138E+01 0.124E+01 -.249E+01 -.121E-04 -.512E-04 -.339E-05
-.706E+02 0.145E+01 0.335E+02 0.725E+02 -.146E+01 -.358E+02 -.197E+01 0.933E-02 0.235E+01 -.941E-05 -.154E-04 -.202E-04
0.111E+02 -.524E+02 -.264E+02 -.128E+02 0.550E+02 0.267E+02 0.169E+01 -.255E+01 -.261E+00 -.904E-04 0.198E-04 -.130E-04
0.544E+00 0.133E+02 -.524E+02 -.161E+01 -.156E+02 0.544E+02 0.104E+01 0.221E+01 -.195E+01 -.846E-04 -.436E-04 0.143E-04
0.251E+02 -.370E+02 0.161E+01 -.281E+02 0.370E+02 -.138E+01 0.297E+01 0.278E-02 -.233E+00 -.410E-04 0.137E-04 -.165E-04
-.230E+02 -.652E+02 0.773E+00 0.240E+02 0.680E+02 -.244E+00 -.102E+01 -.286E+01 -.536E+00 -.392E-04 0.102E-04 -.264E-04
0.186E+02 0.316E+02 0.669E+02 -.223E+02 -.372E+02 -.703E+02 0.359E+01 0.540E+01 0.331E+01 -.236E-04 0.114E-04 -.114E-04
-.901E+02 -.259E+02 0.538E+02 0.970E+02 0.265E+02 -.565E+02 -.675E+01 -.632E+00 0.267E+01 -.401E-04 -.110E-05 -.630E-05
-.789E+02 0.412E+02 -.376E+02 0.832E+02 -.463E+02 0.394E+02 -.445E+01 0.517E+01 -.194E+01 0.151E-03 -.203E-03 0.436E-04
-.676E+02 -.727E+02 0.138E+02 0.711E+02 0.781E+02 -.165E+02 -.353E+01 -.548E+01 0.277E+01 0.111E-03 0.180E-03 -.125E-03
-----------------------------------------------------------------------------------------------
-.425E+02 0.202E+02 0.927E+02 0.114E-12 0.355E-12 -.995E-13 0.425E+02 -.202E+02 -.927E+02 -.194E-02 -.172E-02 -.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80818 10.61260 6.34936 0.048209 0.084614 -0.013567
11.19373 8.42917 8.54609 -0.005526 -0.002035 0.000846
13.90392 10.38170 6.17444 -0.072084 0.021602 -0.015718
17.44814 7.04327 4.62670 0.041902 -0.042793 0.027600
15.57762 7.79142 6.95994 0.001378 0.021632 0.131892
15.13792 5.05149 4.00589 -0.010459 -0.010489 0.001507
10.24298 9.94869 8.01664 0.040300 0.036553 0.003509
12.43726 11.50600 6.27236 0.018239 0.098102 -0.038400
7.08566 9.62021 8.35462 0.063188 -0.012939 -0.015553
5.41777 7.96013 10.20408 0.006011 0.019443 0.000615
6.96544 6.64584 7.86599 -0.002199 0.011802 -0.008531
17.34226 7.68593 6.39171 -0.149434 -0.004722 0.136829
16.96414 5.26285 4.35901 0.014620 -0.005755 -0.023214
19.28658 10.10915 6.88848 0.103178 0.060090 -0.002596
19.01951 12.28725 8.95186 0.096341 0.053606 -0.017369
18.10758 12.80644 6.10985 -0.014597 0.007539 0.077277
10.34266 11.15475 9.14381 -0.001277 0.000519 0.010568
8.65846 9.50979 7.89581 -0.107031 -0.014493 0.015379
12.50854 12.35520 7.72501 -0.056769 0.090462 -0.148080
12.45401 12.50940 4.94109 -0.037817 0.069263 0.091605
18.21166 6.72017 7.41076 0.225115 -0.067502 -0.085583
17.97507 9.21391 6.45790 -0.068703 -0.169722 0.004121
17.41796 4.49055 5.77404 -0.002541 0.007282 0.011653
17.85459 4.52244 3.16114 -0.001147 -0.010000 -0.006287
6.49801 8.04570 8.82592 -0.000201 0.006510 -0.000922
7.00195 6.89542 6.16219 -0.000458 0.006300 0.002152
3.99215 8.92722 10.09698 0.005058 0.007416 0.002767
18.82284 11.73097 7.29588 -0.037807 0.023134 -0.063794
18.44347 12.41711 4.46677 -0.068238 0.068709 0.087790
20.60361 12.68598 9.50056 0.134566 -0.007116 -0.019376
10.80575 9.80349 5.59900 0.015002 0.029765 -0.005992
10.05707 11.34892 6.01828 -0.135220 -0.004090 -0.019153
11.05641 11.79752 8.94799 0.001620 0.004044 0.006196
11.09370 7.60874 7.81913 -0.001647 0.000539 -0.000878
10.81401 8.06699 9.51380 0.000238 0.006471 -0.005857
12.26514 8.64776 8.67021 0.007011 -0.000744 -0.000123
14.88298 10.88035 6.18385 0.006222 0.127549 -0.025226
13.85453 9.73940 5.28178 -0.036746 0.045494 -0.005834
13.87541 9.73405 7.05534 -0.006661 -0.074710 0.071446
13.27887 12.92933 7.86645 -0.030397 0.011352 0.025956
13.32980 12.64940 4.54268 -0.106849 0.035892 0.006151
6.91394 10.53360 9.52437 -0.002061 0.000982 0.000951
6.32201 10.15207 7.18870 -0.001755 0.001047 -0.006869
5.03104 6.52666 10.32701 -0.000557 -0.008829 0.004104
6.10897 8.44785 11.43232 0.003387 0.001568 -0.001172
8.34323 6.21241 8.23968 0.000717 -0.002962 -0.003559
5.97168 5.57793 8.17146 -0.002196 -0.003175 -0.001607
7.79578 7.37436 5.74311 -0.010529 -0.003472 0.001456
6.14732 7.10827 5.65242 0.006135 0.002971 -0.000045
3.98650 9.87966 10.45263 0.004070 -0.008785 -0.004334
3.31175 8.80764 9.35064 0.002917 -0.000130 0.004644
16.86202 7.68064 3.94182 0.010548 0.015687 0.058936
18.50471 7.14716 4.33153 0.080395 -0.017936 -0.084691
18.11846 5.78148 7.14556 0.083889 -0.078061 0.057497
15.05569 8.41477 6.23528 -0.122932 0.012088 -0.070025
15.50298 8.29436 7.94535 0.020537 -0.224342 -0.217449
15.03886 6.83096 6.99472 0.221811 -0.033655 0.113606
14.85965 3.98848 3.93715 0.009929 0.005421 0.000914
14.85878 5.53317 3.05530 -0.007716 0.002460 -0.000790
14.52557 5.50705 4.79857 0.000691 0.001845 0.001102
17.50517 3.52443 5.74014 0.004961 -0.006146 0.001076
17.45953 4.44255 2.27974 0.000303 -0.002599 -0.000874
19.95091 9.53781 8.09747 -0.007054 -0.013675 -0.000024
20.24114 10.10504 5.73803 -0.033002 -0.007562 0.021819
18.19470 13.52764 9.04665 -0.015374 0.018459 -0.003180
18.52912 11.22861 9.87104 -0.026273 -0.058982 0.049469
16.61291 12.79147 6.22231 0.021786 -0.001662 -0.004030
18.61616 14.18498 6.37822 -0.006463 -0.025074 -0.006486
17.95052 11.65591 4.01362 -0.084134 -0.105912 -0.072666
19.38645 12.49331 4.10220 0.154257 0.013984 -0.055671
21.24728 11.93759 9.76336 -0.100202 0.122202 -0.045842
21.11479 13.46793 9.08750 -0.080477 -0.124327 0.069939
-----------------------------------------------------------------------------------
total drift: -0.002419 0.042681 -0.013666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2853679702 eV
energy without entropy= -383.3248170365 energy(sigma->0) = -383.29851766
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.675 1.517 0.018 2.210
4 0.672 1.493 0.013 2.179
5 0.674 1.513 0.017 2.204
6 0.672 1.504 0.017 2.193
7 0.666 0.960 0.335 1.962
8 0.674 0.965 0.319 1.958
9 0.674 0.964 0.271 1.910
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.668 0.964 0.337 1.970
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.238 1.899
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.946 0.010 4.200
20 1.247 2.939 0.011 4.196
21 1.246 2.947 0.011 4.203
22 1.236 2.971 0.005 4.212
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.241 0.014 3.217
30 0.963 2.231 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.166
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.165 0.002 0.000 0.167
56 0.160 0.002 0.000 0.162
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.80 3.04 91.96
total amount of memory used by VASP MPI-rank0 1508497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8019. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 317.549
User time (sec): 313.154
System time (sec): 4.395
Elapsed time (sec): 317.664
Maximum memory used (kb): 2887360.
Average memory used (kb): N/A
Minor page faults: 245658
Major page faults: 0
Voluntary context switches: 3401