./iterations/neb0_image05_iter1_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:28:39
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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.551 0.581 0.491- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.608 0.575 0.442- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.279 0.524 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.606 0.583 0.333- 54 0.98 12 1.65
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.343 0.460 0.566- 48 1.02 49 1.02 11 1.73
27 0.469 0.555 0.364- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.359 0.491 0.610- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.475 0.577 0.424- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.10
56 0.529 0.544 0.460- 5 1.10
57 0.536 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.751 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.532 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212829530 0.527273490 0.322378620
0.264795180 0.397110160 0.273518130
0.134596810 0.456070980 0.223627690
0.647367280 0.638530780 0.490327330
0.550774760 0.580834310 0.491419710
0.597424750 0.775617850 0.490174170
0.266770670 0.490308380 0.280527940
0.166123390 0.535798680 0.241408930
0.358213830 0.539485760 0.356594310
0.447408490 0.475054270 0.357397320
0.372574180 0.422392230 0.481029040
0.607874910 0.574689600 0.442392100
0.644999260 0.725166550 0.445458710
0.638187260 0.422073190 0.438771990
0.573294300 0.320681930 0.368379700
0.568197650 0.366585540 0.563413910
0.279394560 0.523522360 0.182788640
0.306714470 0.510575690 0.351547370
0.190626970 0.561591470 0.147104880
0.130778150 0.596967000 0.268237340
0.605609080 0.582968620 0.332745660
0.627560140 0.499930480 0.466662750
0.640678980 0.714434730 0.335007890
0.692646230 0.766523690 0.461135790
0.392959940 0.476578790 0.398229710
0.343461030 0.460226130 0.566435430
0.469380470 0.554788600 0.363583370
0.592850930 0.369876630 0.456886720
0.603390940 0.385335240 0.650342210
0.608345570 0.257985240 0.331118900
0.201210810 0.498680880 0.380886180
0.220643170 0.578112340 0.346581170
0.253811810 0.543508450 0.152047490
0.259639460 0.374176730 0.339406360
0.296521030 0.378138480 0.246720290
0.238019080 0.380014240 0.228805190
0.108074470 0.462231880 0.173579290
0.119063940 0.438305820 0.285798380
0.157004460 0.416272390 0.200001420
0.172149430 0.584703380 0.103863800
0.102401090 0.584589180 0.294345700
0.374612400 0.559474410 0.266659670
0.357082570 0.598371880 0.417685440
0.471418490 0.422624890 0.410013480
0.449508470 0.457728720 0.260578470
0.341088770 0.373222670 0.440770630
0.412041430 0.388157980 0.520346560
0.311837950 0.476685820 0.555501970
0.359485160 0.490590380 0.610468270
0.492238860 0.569702440 0.317521570
0.475197030 0.576912070 0.423545770
0.643227600 0.640070710 0.563402640
0.681428010 0.619705360 0.477866850
0.617908320 0.625330950 0.310943160
0.550955500 0.570858980 0.563566680
0.528694020 0.543888550 0.459643260
0.536353970 0.630808070 0.480603130
0.596678870 0.826056900 0.460802360
0.599489540 0.781142610 0.563104770
0.565363090 0.751450320 0.474973580
0.648730880 0.751809540 0.297054760
0.692975130 0.801573960 0.505752020
0.649733270 0.417006690 0.342040870
0.677364220 0.401687050 0.493555880
0.531524910 0.288645400 0.401270640
0.565138470 0.363530690 0.288802850
0.531008630 0.415975770 0.569572430
0.550974850 0.297183970 0.575099070
0.609977060 0.433926620 0.665305630
0.630404690 0.356226370 0.663432040
0.632965360 0.269034300 0.286872000
0.617901870 0.220206690 0.372370170
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)
0.21282953 0.52727349 0.32237862
0.26479518 0.39711016 0.27351813
0.13459681 0.45607098 0.22362769
0.64736728 0.63853078 0.49032733
0.55077476 0.58083431 0.49141971
0.59742475 0.77561785 0.49017417
0.26677067 0.49030838 0.28052794
0.16612339 0.53579868 0.24140893
0.35821383 0.53948576 0.35659431
0.44740849 0.47505427 0.35739732
0.37257418 0.42239223 0.48102904
0.60787491 0.57468960 0.44239210
0.64499926 0.72516655 0.44545871
0.63818726 0.42207319 0.43877199
0.57329430 0.32068193 0.36837970
0.56819765 0.36658554 0.56341391
0.27939456 0.52352236 0.18278864
0.30671447 0.51057569 0.35154737
0.19062697 0.56159147 0.14710488
0.13077815 0.59696700 0.26823734
0.60560908 0.58296862 0.33274566
0.62756014 0.49993048 0.46666275
0.64067898 0.71443473 0.33500789
0.69264623 0.76652369 0.46113579
0.39295994 0.47657879 0.39822971
0.34346103 0.46022613 0.56643543
0.46938047 0.55478860 0.36358337
0.59285093 0.36987663 0.45688672
0.60339094 0.38533524 0.65034221
0.60834557 0.25798524 0.33111890
0.20121081 0.49868088 0.38088618
0.22064317 0.57811234 0.34658117
0.25381181 0.54350845 0.15204749
0.25963946 0.37417673 0.33940636
0.29652103 0.37813848 0.24672029
0.23801908 0.38001424 0.22880519
0.10807447 0.46223188 0.17357929
0.11906394 0.43830582 0.28579838
0.15700446 0.41627239 0.20000142
0.17214943 0.58470338 0.10386380
0.10240109 0.58458918 0.29434570
0.37461240 0.55947441 0.26665967
0.35708257 0.59837188 0.41768544
0.47141849 0.42262489 0.41001348
0.44950847 0.45772872 0.26057847
0.34108877 0.37322267 0.44077063
0.41204143 0.38815798 0.52034656
0.31183795 0.47668582 0.55550197
0.35948516 0.49059038 0.61046827
0.49223886 0.56970244 0.31752157
0.47519703 0.57691207 0.42354577
0.64322760 0.64007071 0.56340264
0.68142801 0.61970536 0.47786685
0.61790832 0.62533095 0.31094316
0.55095550 0.57085898 0.56356668
0.52869402 0.54388855 0.45964326
0.53635397 0.63080807 0.48060313
0.59667887 0.82605690 0.46080236
0.59948954 0.78114261 0.56310477
0.56536309 0.75145032 0.47497358
0.64873088 0.75180954 0.29705476
0.69297513 0.80157396 0.50575202
0.64973327 0.41700669 0.34204087
0.67736422 0.40168705 0.49355588
0.53152491 0.28864540 0.40127064
0.56513847 0.36353069 0.28880285
0.53100863 0.41597577 0.56957243
0.55097485 0.29718397 0.57509907
0.60997706 0.43392662 0.66530563
0.63040469 0.35622637 0.66343204
0.63296536 0.26903430 0.28687200
0.61790187 0.22020669 0.37237017
position of ions in cartesian coordinates (Angst):
6.38488590 10.54546980 4.83567930
7.94385540 7.94220320 4.10277195
4.03790430 9.12141960 3.35441535
19.42101840 12.77061560 7.35490995
16.52324280 11.61668620 7.37129565
17.92274250 15.51235700 7.35261255
8.00312010 9.80616760 4.20791910
4.98370170 10.71597360 3.62113395
10.74641490 10.78971520 5.34891465
13.42225470 9.50108540 5.36095980
11.17722540 8.44784460 7.21543560
18.23624730 11.49379200 6.63588150
19.34997780 14.50333100 6.68188065
19.14561780 8.44146380 6.58157985
17.19882900 6.41363860 5.52569550
17.04592950 7.33171080 8.45120865
8.38183680 10.47044720 2.74182960
9.20143410 10.21151380 5.27321055
5.71880910 11.23182940 2.20657320
3.92334450 11.93934000 4.02356010
18.16827240 11.65937240 4.99118490
18.82680420 9.99860960 6.99994125
19.22036940 14.28869460 5.02511835
20.77938690 15.33047380 6.91703685
11.78879820 9.53157580 5.97344565
10.30383090 9.20452260 8.49653145
14.08141410 11.09577200 5.45375055
17.78552790 7.39753260 6.85330080
18.10172820 7.70670480 9.75513315
18.25036710 5.15970480 4.96678350
6.03632430 9.97361760 5.71329270
6.61929510 11.56224680 5.19871755
7.61435430 10.87016900 2.28071235
7.78918380 7.48353460 5.09109540
8.89563090 7.56276960 3.70080435
7.14057240 7.60028480 3.43207785
3.24223410 9.24463760 2.60368935
3.57191820 8.76611640 4.28697570
4.71013380 8.32544780 3.00002130
5.16448290 11.69406760 1.55795700
3.07203270 11.69178360 4.41518550
11.23837200 11.18948820 3.99989505
10.71247710 11.96743760 6.26528160
14.14255470 8.45249780 6.15020220
13.48525410 9.15457440 3.90867705
10.23266310 7.46445340 6.61155945
12.36124290 7.76315960 7.80519840
9.35513850 9.53371640 8.33252955
10.78455480 9.81180760 9.15702405
14.76716580 11.39404880 4.76282355
14.25591090 11.53824140 6.35318655
19.29682800 12.80141420 8.45103960
20.44284030 12.39410720 7.16800275
18.53724960 12.50661900 4.66414740
16.52866500 11.41717960 8.45350020
15.86082060 10.87777100 6.89464890
16.09061910 12.61616140 7.20904695
17.90036610 16.52113800 6.91203540
17.98468620 15.62285220 8.44657155
16.96089270 15.02900640 7.12460370
19.46192640 15.03619080 4.45582140
20.78925390 16.03147920 7.58628030
19.49199810 8.34013380 5.13061305
20.32092660 8.03374100 7.40333820
15.94574730 5.77290800 6.01905960
16.95415410 7.27061380 4.33204275
15.93025890 8.31951540 8.54358645
16.52924550 5.94367940 8.62648605
18.29931180 8.67853240 9.97958445
18.91214070 7.12452740 9.95148060
18.98896080 5.38068600 4.30308000
18.53705610 4.40413380 5.58555255
--------------------------------------------------------------------------------------------------------
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 2398
Maximum index for augmentation-charges 1418 (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) : 0.1450143E+04 (-0.4420747E+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 = 14623.59032509
-Hartree energ DENC = -20141.25034122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06575425
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01024114
eigenvalues EBANDS = -1102.12254955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.14338189 eV
energy without entropy = 1450.13314075 energy(sigma->0) = 1450.13996818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217413E+04 (-0.1142777E+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 = 14623.59032509
-Hartree energ DENC = -20141.25034122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06575425
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06031871
eigenvalues EBANDS = -2319.58563854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.73037046 eV
energy without entropy = 232.67005175 energy(sigma->0) = 232.71026422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5974128E+03 (-0.5941098E+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 = 14623.59032509
-Hartree energ DENC = -20141.25034122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06575425
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02145439
eigenvalues EBANDS = -2916.95954714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.68240246 eV
energy without entropy = -364.70385684 energy(sigma->0) = -364.68955392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6851368E+02 (-0.6827649E+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 = 14623.59032509
-Hartree energ DENC = -20141.25034122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06575425
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03917096
eigenvalues EBANDS = -2985.49094529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.19608404 eV
energy without entropy = -433.23525500 energy(sigma->0) = -433.20914103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1506815E+01 (-0.1504032E+01)
number of electron 184.0000124 magnetization
augmentation part 8.2870586 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20141.25034122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06575425
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948437
eigenvalues EBANDS = -2986.99807340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.70289873 eV
energy without entropy = -434.74238311 energy(sigma->0) = -434.71606019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4579707E+02 (-0.1479417E+02)
number of electron 184.0000101 magnetization
augmentation part 6.3914573 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20569.34239137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32043799
PAW double counting = 10120.74713196 -9975.25372043
entropy T*S EENTRO = 0.04871685
eigenvalues EBANDS = -2533.25803499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90582932 eV
energy without entropy = -388.95454617 energy(sigma->0) = -388.92206827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3424693E+01 (-0.1345565E+01)
number of electron 184.0000100 magnetization
augmentation part 6.1008730 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
1.2862 1.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20711.83843360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47873084
PAW double counting = 15011.08793444 -14866.31212343
entropy T*S EENTRO = 0.02920975
eigenvalues EBANDS = -2394.75848506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48113638 eV
energy without entropy = -385.51034613 energy(sigma->0) = -385.49087296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1454470E+01 (-0.2345053E+00)
number of electron 184.0000102 magnetization
augmentation part 6.1962047 magnetization
Broyden mixing:
rms(total) = 0.43538E+00 rms(broyden)= 0.43531E+00
rms(prec ) = 0.45457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.2682 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20785.58531866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44963675
PAW double counting = 17229.18306920 -17084.62164344
entropy T*S EENTRO = 0.03224648
eigenvalues EBANDS = -2323.31668754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02666652 eV
energy without entropy = -384.05891301 energy(sigma->0) = -384.03741535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5448887E+00 (-0.1507669E+00)
number of electron 184.0000102 magnetization
augmentation part 6.1687152 magnetization
Broyden mixing:
rms(total) = 0.12675E+00 rms(broyden)= 0.12661E+00
rms(prec ) = 0.14509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
2.2875 1.1185 0.9420 0.9420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20868.21687594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61046982
PAW double counting = 18917.14627114 -18772.89347922
entropy T*S EENTRO = 0.01690588
eigenvalues EBANDS = -2243.97710019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48177782 eV
energy without entropy = -383.49868370 energy(sigma->0) = -383.48741312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8071979E-01 (-0.1575754E-01)
number of electron 184.0000102 magnetization
augmentation part 6.1595471 magnetization
Broyden mixing:
rms(total) = 0.95434E-01 rms(broyden)= 0.95393E-01
rms(prec ) = 0.11242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
2.2708 1.2083 0.9616 1.0307 1.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20885.99274205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06904177
PAW double counting = 18981.34120183 -18837.05801763
entropy T*S EENTRO = 0.03889226
eigenvalues EBANDS = -2226.63146489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40105803 eV
energy without entropy = -383.43995029 energy(sigma->0) = -383.41402212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1971150E-01 (-0.1820999E-01)
number of electron 184.0000101 magnetization
augmentation part 6.1597597 magnetization
Broyden mixing:
rms(total) = 0.87243E-01 rms(broyden)= 0.87047E-01
rms(prec ) = 0.10158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.2255 1.5045 1.0352 1.0352 0.7563 0.7563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20901.29338203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33787328
PAW double counting = 18989.46321339 -18845.12618749
entropy T*S EENTRO = 0.03784863
eigenvalues EBANDS = -2211.63274299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38134653 eV
energy without entropy = -383.41919516 energy(sigma->0) = -383.39396274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2358560E-01 (-0.1730965E-01)
number of electron 184.0000102 magnetization
augmentation part 6.1556132 magnetization
Broyden mixing:
rms(total) = 0.78413E-01 rms(broyden)= 0.78163E-01
rms(prec ) = 0.92486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
2.2554 1.4168 0.9880 0.9880 0.8172 0.8172 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20911.69881881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54520725
PAW double counting = 18990.47639984 -18846.11591041
entropy T*S EENTRO = 0.04441551
eigenvalues EBANDS = -2201.44108500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35776093 eV
energy without entropy = -383.40217645 energy(sigma->0) = -383.37256611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8946843E-02 (-0.2847662E-02)
number of electron 184.0000102 magnetization
augmentation part 6.1528575 magnetization
Broyden mixing:
rms(total) = 0.42974E-01 rms(broyden)= 0.42892E-01
rms(prec ) = 0.57564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
2.2639 2.2639 1.0815 1.0815 0.8263 0.8263 0.5324 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20913.69833334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58657024
PAW double counting = 18995.05575946 -18850.69403417
entropy T*S EENTRO = 0.04193998
eigenvalues EBANDS = -2199.47274695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34881409 eV
energy without entropy = -383.39075407 energy(sigma->0) = -383.36279408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1431071E-01 (-0.2106982E-02)
number of electron 184.0000102 magnetization
augmentation part 6.1542907 magnetization
Broyden mixing:
rms(total) = 0.27263E-01 rms(broyden)= 0.27155E-01
rms(prec ) = 0.37837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
2.7034 2.7034 1.0733 1.0733 0.9847 0.8656 0.8656 0.3994 0.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20935.82519275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91362645
PAW double counting = 18963.36502745 -18818.93998063
entropy T*S EENTRO = 0.04237900
eigenvalues EBANDS = -2177.72239358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33450338 eV
energy without entropy = -383.37688238 energy(sigma->0) = -383.34862971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1922082E-02 (-0.1079241E-02)
number of electron 184.0000102 magnetization
augmentation part 6.1515090 magnetization
Broyden mixing:
rms(total) = 0.27616E-01 rms(broyden)= 0.27602E-01
rms(prec ) = 0.33760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
3.0515 2.5942 1.0183 1.0183 1.1244 1.1244 0.9481 0.6013 0.4628 0.4628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20951.03597752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13913819
PAW double counting = 18946.33899530 -18801.88821077
entropy T*S EENTRO = 0.04337220
eigenvalues EBANDS = -2162.76192937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33258130 eV
energy without entropy = -383.37595349 energy(sigma->0) = -383.34703869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8700806E-02 (-0.1065602E-02)
number of electron 184.0000102 magnetization
augmentation part 6.1490985 magnetization
Broyden mixing:
rms(total) = 0.15312E-01 rms(broyden)= 0.15285E-01
rms(prec ) = 0.20145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
3.5150 2.4966 1.2046 1.2046 0.9580 0.9580 1.0466 0.8235 0.8235 0.4319
0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20960.43575954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22389716
PAW double counting = 18928.51235463 -18784.05665072
entropy T*S EENTRO = 0.04423233
eigenvalues EBANDS = -2153.46138665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34128210 eV
energy without entropy = -383.38551443 energy(sigma->0) = -383.35602621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7799817E-02 (-0.4931073E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1482340 magnetization
Broyden mixing:
rms(total) = 0.22136E-01 rms(broyden)= 0.22066E-01
rms(prec ) = 0.25718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
3.6058 2.4503 1.6260 1.1462 1.1462 1.0026 1.0026 0.7368 0.6977 0.6977
0.4287 0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20967.10032060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28078512
PAW double counting = 18918.41596809 -18773.95629193
entropy T*S EENTRO = 0.04440798
eigenvalues EBANDS = -2146.86566126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34908192 eV
energy without entropy = -383.39348990 energy(sigma->0) = -383.36388458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6175707E-02 (-0.2576095E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1483270 magnetization
Broyden mixing:
rms(total) = 0.10928E-01 rms(broyden)= 0.10904E-01
rms(prec ) = 0.13413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
4.2846 2.3576 2.3288 1.0535 1.0535 1.1184 1.0457 1.0457 0.7840 0.7840
0.4338 0.4338 0.4782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20970.68648769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30434097
PAW double counting = 18919.68354890 -18775.22552758
entropy T*S EENTRO = 0.04452977
eigenvalues EBANDS = -2143.30769268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35525763 eV
energy without entropy = -383.39978740 energy(sigma->0) = -383.37010088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7963179E-02 (-0.1209035E-03)
number of electron 184.0000102 magnetization
augmentation part 6.1484128 magnetization
Broyden mixing:
rms(total) = 0.77698E-02 rms(broyden)= 0.77666E-02
rms(prec ) = 0.93062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
5.2155 2.5565 2.3417 1.0682 1.0682 1.2107 1.0591 1.0591 0.8555 0.8555
0.7858 0.4312 0.4312 0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20975.78094276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32634185
PAW double counting = 18915.82181595 -18771.36169905
entropy T*S EENTRO = 0.04518485
eigenvalues EBANDS = -2138.24595233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36322080 eV
energy without entropy = -383.40840566 energy(sigma->0) = -383.37828242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7180419E-02 (-0.9242301E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1488156 magnetization
Broyden mixing:
rms(total) = 0.64687E-02 rms(broyden)= 0.64386E-02
rms(prec ) = 0.77846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
5.8733 2.5833 2.4289 1.1488 1.1488 1.1847 1.1156 1.1156 0.8934 0.8934
0.7729 0.7729 0.4322 0.4322 0.4921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20978.67367399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32956707
PAW double counting = 18914.85617098 -18770.39350061
entropy T*S EENTRO = 0.04627059
eigenvalues EBANDS = -2135.36726595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37040122 eV
energy without entropy = -383.41667181 energy(sigma->0) = -383.38582475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.3835097E-02 (-0.4212938E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1486884 magnetization
Broyden mixing:
rms(total) = 0.47296E-02 rms(broyden)= 0.47145E-02
rms(prec ) = 0.56971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
5.9566 2.6958 2.4564 1.1786 1.1786 1.1442 1.0348 1.0348 0.9372 0.9372
0.7378 0.7378 0.4318 0.4318 0.5557 0.5557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20979.63673868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32829117
PAW double counting = 18916.71347358 -18772.25020560
entropy T*S EENTRO = 0.04722811
eigenvalues EBANDS = -2134.40831559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37423632 eV
energy without entropy = -383.42146443 energy(sigma->0) = -383.38997902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1372548E-02 (-0.1092235E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1486737 magnetization
Broyden mixing:
rms(total) = 0.46857E-02 rms(broyden)= 0.46826E-02
rms(prec ) = 0.56711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
6.0175 2.7130 2.4556 0.6828 1.2008 1.2008 1.0037 1.0037 1.1317 1.0235
1.0235 0.7794 0.7794 0.6148 0.4320 0.4320 0.5229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20979.80222297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32620328
PAW double counting = 18918.31623135 -18773.85354125
entropy T*S EENTRO = 0.04783891
eigenvalues EBANDS = -2134.24214887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37560887 eV
energy without entropy = -383.42344778 energy(sigma->0) = -383.39155517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4780418E-03 (-0.2635346E-05)
number of electron 184.0000102 magnetization
augmentation part 6.1486809 magnetization
Broyden mixing:
rms(total) = 0.46610E-02 rms(broyden)= 0.46605E-02
rms(prec ) = 0.55343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
6.1219 2.7285 2.4348 1.4095 1.0676 1.0676 1.1758 1.1180 1.1180 1.0239
1.0239 0.7954 0.7954 0.7270 0.4317 0.4317 0.5134 0.4296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20979.82531610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32739337
PAW double counting = 18917.56414787 -18773.10146129
entropy T*S EENTRO = 0.04738755
eigenvalues EBANDS = -2134.21931290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37513083 eV
energy without entropy = -383.42251837 energy(sigma->0) = -383.39092668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2623374E-03 (-0.7284659E-05)
number of electron 184.0000102 magnetization
augmentation part 6.1487943 magnetization
Broyden mixing:
rms(total) = 0.40760E-02 rms(broyden)= 0.40702E-02
rms(prec ) = 0.49754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
6.4402 2.3521 2.8893 2.4645 1.1735 1.1735 1.3064 1.2082 1.2082 1.0399
1.0399 0.9255 0.7831 0.7831 0.6249 0.6249 0.4318 0.4318 0.5272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20979.91529425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32672549
PAW double counting = 18917.36371652 -18772.90061155
entropy T*S EENTRO = 0.04668428
eigenvalues EBANDS = -2134.12864434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37539316 eV
energy without entropy = -383.42207744 energy(sigma->0) = -383.39095459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2943201E-02 (-0.3381280E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1488620 magnetization
Broyden mixing:
rms(total) = 0.25633E-02 rms(broyden)= 0.25475E-02
rms(prec ) = 0.31611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
6.8972 2.8121 3.1639 2.4007 1.6143 1.2459 1.2459 1.0774 1.0774 1.1962
1.1962 0.9553 0.9553 0.7671 0.7671 0.7219 0.4318 0.4318 0.5566 0.5566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20980.31919375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32237661
PAW double counting = 18920.09634774 -18775.63295023
entropy T*S EENTRO = 0.04503171
eigenvalues EBANDS = -2133.72197913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37833637 eV
energy without entropy = -383.42336808 energy(sigma->0) = -383.39334694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3061842E-02 (-0.4030051E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1487328 magnetization
Broyden mixing:
rms(total) = 0.22287E-02 rms(broyden)= 0.22157E-02
rms(prec ) = 0.25632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
6.9033 2.9963 3.3572 2.3200 1.5632 1.5632 1.2113 1.2113 1.0831 1.0831
1.1730 1.0094 1.0094 0.7948 0.7948 0.8261 0.4318 0.4318 0.5265 0.5645
0.5645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20980.61797358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31531706
PAW double counting = 18921.72446474 -18777.26089984
entropy T*S EENTRO = 0.04370841
eigenvalues EBANDS = -2133.41804569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38139821 eV
energy without entropy = -383.42510662 energy(sigma->0) = -383.39596768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1311098E-02 (-0.1728377E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1485755 magnetization
Broyden mixing:
rms(total) = 0.30206E-02 rms(broyden)= 0.30166E-02
rms(prec ) = 0.32197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
7.0043 3.0747 3.3310 2.2874 1.5481 1.5481 1.3332 1.3332 1.0835 1.0835
1.1724 0.9566 0.9566 0.9144 0.8145 0.8145 0.4318 0.4318 0.5857 0.5160
0.5167 0.5167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20980.74003955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31338875
PAW double counting = 18921.99035683 -18777.52688674
entropy T*S EENTRO = 0.04299926
eigenvalues EBANDS = -2133.29455854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38270931 eV
energy without entropy = -383.42570856 energy(sigma->0) = -383.39704239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3697883E-03 (-0.1947566E-05)
number of electron 184.0000102 magnetization
augmentation part 6.1486201 magnetization
Broyden mixing:
rms(total) = 0.27985E-02 rms(broyden)= 0.27973E-02
rms(prec ) = 0.29977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
7.2393 3.2258 3.5456 2.3338 1.9921 1.9921 1.9122 1.1073 1.1073 1.1421
1.1421 0.9990 0.9990 0.8911 0.8043 0.8043 0.6889 0.6889 0.4318 0.4318
0.5895 0.5895 0.5277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20980.82653491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31343047
PAW double counting = 18921.69076047 -18777.22712458
entropy T*S EENTRO = 0.04263766
eigenvalues EBANDS = -2133.20827889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38307909 eV
energy without entropy = -383.42571676 energy(sigma->0) = -383.39729165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1231636E-02 (-0.8911103E-05)
number of electron 184.0000102 magnetization
augmentation part 6.1486589 magnetization
Broyden mixing:
rms(total) = 0.26333E-02 rms(broyden)= 0.26272E-02
rms(prec ) = 0.29043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
7.5715 3.3002 3.6363 2.5661 2.5661 2.2911 1.7929 1.1263 1.1263 1.0719
1.0719 1.1179 1.1179 0.8343 0.8343 0.8875 0.7895 0.7895 0.4318 0.4318
0.5695 0.5695 0.5181 0.6364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20981.02846909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31275407
PAW double counting = 18922.21118508 -18777.74772259
entropy T*S EENTRO = 0.04163482
eigenvalues EBANDS = -2133.00572371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38431073 eV
energy without entropy = -383.42594555 energy(sigma->0) = -383.39818900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.8824857E-03 (-0.2017648E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1486118 magnetization
Broyden mixing:
rms(total) = 0.18099E-02 rms(broyden)= 0.18053E-02
rms(prec ) = 0.20103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
7.6861 3.3305 4.0332 2.6761 2.6761 2.1239 1.5942 1.1114 1.1114 1.0938
1.0938 1.1219 1.1219 0.9144 0.9144 0.8223 0.8223 0.7370 0.4318 0.4318
0.6552 0.5511 0.5511 0.5632 0.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20981.17183573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31265700
PAW double counting = 18922.19819320 -18777.73476997
entropy T*S EENTRO = 0.04078887
eigenvalues EBANDS = -2132.86225727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38519322 eV
energy without entropy = -383.42598208 energy(sigma->0) = -383.39878951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2293742E-03 (-0.1000252E-04)
number of electron 184.0000102 magnetization
augmentation part 6.1485365 magnetization
Broyden mixing:
rms(total) = 0.22788E-02 rms(broyden)= 0.22776E-02
rms(prec ) = 0.24774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
7.6956 3.3378 4.0235 2.6740 2.6740 2.1615 1.5879 1.1086 1.1086 1.0916
1.0916 1.1221 1.1221 0.9186 0.9186 0.8233 0.8233 0.7326 0.6738 0.4318
0.4318 0.5481 0.5481 0.5113 0.5113 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20981.19138006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31231646
PAW double counting = 18922.14988385 -18777.68646613
entropy T*S EENTRO = 0.04044297
eigenvalues EBANDS = -2132.84225036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38542259 eV
energy without entropy = -383.42586556 energy(sigma->0) = -383.39890358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.6580249E-05 (-0.1307617E-05)
number of electron 184.0000102 magnetization
augmentation part 6.1485365 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14623.59032509
-Hartree energ DENC = -20981.18926759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31231973
PAW double counting = 18922.17362274 -18777.71021562
entropy T*S EENTRO = 0.04049524
eigenvalues EBANDS = -2132.84440120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38541601 eV
energy without entropy = -383.42591125 energy(sigma->0) = -383.39891442
--------------------------------------------------------------------------------------------------------
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 -57.5674 2 -57.4043 3 -57.9547 4 -57.6685 5 -57.5609
6 -58.0350 7 -93.0461 8 -93.5087 9 -93.0151 10 -92.7583
11 -92.7218 12 -93.2070 13 -93.5913 14 -93.1452 15 -92.7925
16 -92.8607 17 -79.3492 18 -79.6797 19 -80.4169 20 -80.2358
21 -79.5470 22 -79.8337 23 -80.5182 24 -80.3065 25 -71.9163
26 -72.1484 27 -72.2077 28 -71.9253 29 -72.3960 30 -72.2279
31 -41.6804 32 -41.5876 33 -43.3914 34 -41.1992 35 -41.1564
36 -41.2594 37 -41.7515 38 -41.7874 39 -41.7219 40 -44.7378
41 -44.6767 42 -39.7130 43 -39.6899 44 -39.6941 45 -39.7196
46 -39.6762 47 -39.7586 48 -42.8550 49 -42.8725 50 -42.8879
51 -42.9780 52 -41.7866 53 -41.6949 54 -43.5801 55 -41.4022
56 -41.3702 57 -41.5311 58 -41.8295 59 -41.8606 60 -41.8094
61 -44.8406 62 -44.7466 63 -39.9236 64 -39.8676 65 -39.8161
66 -39.8137 67 -39.7638 68 -39.8504 69 -43.0989 70 -43.1019
71 -42.9615 72 -42.9769
E-fermi : -5.1138 XC(G=0): -1.0638 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0784 2.00000
2 -24.9926 2.00000
3 -24.5267 2.00000
4 -24.4373 2.00000
5 -24.1906 2.00000
6 -24.0372 2.00000
7 -23.6808 2.00000
8 -23.5045 2.00000
9 -20.5931 2.00000
10 -20.4863 2.00000
11 -20.3632 2.00000
12 -20.2767 2.00000
13 -19.5588 2.00000
14 -19.4879 2.00000
15 -17.3131 2.00000
16 -17.2127 2.00000
17 -16.8306 2.00000
18 -16.6819 2.00000
19 -16.4321 2.00000
20 -16.2554 2.00000
21 -13.7340 2.00000
22 -13.5735 2.00000
23 -13.3890 2.00000
24 -13.1998 2.00000
25 -12.7974 2.00000
26 -12.7616 2.00000
27 -12.5776 2.00000
28 -12.4963 2.00000
29 -12.2806 2.00000
30 -12.1094 2.00000
31 -11.7372 2.00000
32 -11.6059 2.00000
33 -11.5016 2.00000
34 -11.3667 2.00000
35 -11.3552 2.00000
36 -11.2617 2.00000
37 -10.5944 2.00000
38 -10.4812 2.00000
39 -10.2623 2.00000
40 -10.1559 2.00000
41 -10.0316 2.00000
42 -9.9074 2.00000
43 -9.8688 2.00000
44 -9.7692 2.00000
45 -9.6805 2.00000
46 -9.6446 2.00000
47 -9.5395 2.00000
48 -9.5256 2.00000
49 -9.4291 2.00000
50 -9.3812 2.00000
51 -9.2884 2.00000
52 -9.2388 2.00000
53 -9.1644 2.00000
54 -9.0860 2.00000
55 -9.0515 2.00000
56 -8.9037 2.00000
57 -8.8288 2.00000
58 -8.6888 2.00000
59 -8.6677 2.00000
60 -8.6066 2.00000
61 -8.4658 2.00000
62 -8.4243 2.00000
63 -8.2268 2.00000
64 -8.1510 2.00000
65 -8.1228 2.00000
66 -8.0485 2.00000
67 -7.9371 2.00000
68 -7.9009 2.00000
69 -7.8766 2.00000
70 -7.7770 2.00000
71 -7.5510 2.00000
72 -7.4510 2.00000
73 -7.4346 2.00000
74 -7.3308 2.00000
75 -7.2176 2.00000
76 -7.1123 2.00000
77 -7.0283 2.00000
78 -7.0184 2.00000
79 -6.8938 2.00000
80 -6.8215 2.00000
81 -6.7899 2.00000
82 -6.7316 2.00000
83 -6.7085 2.00000
84 -6.5412 2.00000
85 -6.1171 2.00000
86 -6.0731 2.00000
87 -5.9239 2.00000
88 -5.8481 2.00000
89 -5.5416 2.00995
90 -5.3279 2.06197
91 -5.2898 2.01565
92 -5.2517 1.91244
93 -0.8363 -0.00000
94 -0.7446 -0.00000
95 -0.3983 -0.00000
96 -0.2811 -0.00000
97 -0.1837 -0.00000
98 -0.1071 -0.00000
99 -0.0340 -0.00000
100 0.0081 -0.00000
101 0.1672 -0.00000
102 0.2358 0.00000
103 0.2833 0.00000
104 0.3486 0.00000
105 0.3783 0.00000
106 0.4023 0.00000
107 0.5001 0.00000
108 0.5122 0.00000
109 0.5746 0.00000
110 0.6137 0.00000
111 0.6279 0.00000
112 0.6439 0.00000
113 0.6711 0.00000
114 0.6966 0.00000
115 0.7326 0.00000
116 0.7496 0.00000
117 0.7936 0.00000
118 0.8091 0.00000
119 0.8291 0.00000
120 0.8421 0.00000
121 0.8880 0.00000
122 0.9017 0.00000
123 0.9364 0.00000
124 1.0107 0.00000
125 1.0371 0.00000
126 1.0587 0.00000
127 1.0772 0.00000
128 1.0986 0.00000
129 1.1146 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.101 0.202 -0.037 0.015 0.031 -0.006
-3.066 1.326 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4976.91130 4130.71092 5515.95526 667.39607 -456.81961 1340.75492
Hartree 6945.74284 6269.66067 7765.64641 566.40668 -383.94898 1285.67783
E(xc) -723.83989 -724.19876 -723.97038 0.27667 -0.29289 -0.01358
Local -13914.06529-12389.97037-15248.53472 -1225.96504 818.72375 -2628.31690
n-local -65.36645 -63.05136 -64.61533 -0.11141 -0.42088 -1.45017
augment 10.95745 10.21218 10.06589 -0.35118 1.48102 -0.02493
Kinetic 2746.59708 2742.76985 2721.81020 -7.32293 21.28412 4.22608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3002130 -11.1041185 -10.8799324 0.3288621 0.0065261 0.8532517
in kB -1.8336409 -1.9767519 -1.9368423 0.0585439 0.0011618 0.1518956
external PRESSURE = -1.9157450 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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0.123E+02 -.498E+01 -.829E+02 -.123E+02 0.400E+01 0.882E+02 0.263E-01 0.101E+01 -.527E+01 -.170E-02 0.332E-03 -.109E-02
0.348E+02 0.242E+02 0.162E+01 -.378E+02 -.279E+02 -.387E+01 0.326E+01 0.368E+01 0.236E+01 -.332E-02 0.896E-03 -.150E-02
0.378E+02 -.682E+02 -.116E+02 -.399E+02 0.730E+02 0.109E+02 0.210E+01 -.482E+01 0.762E+00 -.147E-02 -.174E-02 -.788E-03
0.107E+02 -.823E+02 0.139E+02 -.108E+02 0.873E+02 -.161E+02 0.166E+00 -.493E+01 0.213E+01 -.631E-03 -.457E-03 0.647E-05
0.373E+01 -.358E+02 -.736E+02 -.350E+01 0.364E+02 0.790E+02 -.231E+00 -.559E+00 -.533E+01 -.647E-03 -.406E-03 0.399E-03
0.615E+02 -.156E+02 -.437E+00 -.663E+02 0.133E+02 -.668E+00 0.474E+01 0.232E+01 0.111E+01 -.863E-03 -.794E-03 -.101E-03
-.361E+02 -.892E+02 0.869E+02 0.382E+02 0.955E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.542E-03 -.272E-03 -.430E-03
-.376E+02 -.904E+02 -.710E+02 0.380E+02 0.965E+02 0.767E+02 -.333E+00 -.605E+01 -.568E+01 -.366E-03 0.278E-03 0.555E-03
-.476E+02 0.153E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.725E+00 0.161E+00 0.298E+01 0.206E-03 0.265E-02 -.709E-03
-.721E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.244E+01 0.845E+00 -.170E+01 0.179E-02 0.145E-02 -.718E-04
0.365E+02 0.452E+02 0.277E+00 -.391E+02 -.465E+02 0.705E+00 0.262E+01 0.134E+01 -.979E+00 -.370E-02 0.106E-02 0.862E-03
0.598E+01 0.223E+01 0.532E+02 -.652E+01 -.445E+00 -.557E+02 0.538E+00 -.178E+01 0.249E+01 -.263E-02 0.321E-02 -.115E-02
0.351E+02 -.173E+01 -.292E+02 -.374E+02 0.373E+01 0.295E+02 0.232E+01 -.201E+01 -.177E+00 -.521E-02 0.266E-02 -.111E-02
0.176E+02 0.580E+02 -.254E+02 -.187E+02 -.609E+02 0.258E+02 0.111E+01 0.286E+01 -.379E+00 -.365E-02 -.168E-02 0.432E-03
-.293E+02 -.578E+02 -.556E+02 0.306E+02 0.646E+02 0.573E+02 -.133E+01 -.689E+01 -.167E+01 0.227E-02 0.134E-01 0.412E-02
-.765E+02 0.575E+02 -.451E+02 0.822E+02 -.617E+02 0.465E+02 -.569E+01 0.416E+01 -.147E+01 0.104E-01 -.645E-02 0.405E-02
-.708E+02 0.120E+02 0.650E+02 0.760E+02 -.105E+02 -.697E+02 -.514E+01 -.153E+01 0.477E+01 0.126E-02 0.105E-02 -.176E-02
-.356E+02 0.835E+02 -.329E+02 0.375E+02 -.889E+02 0.372E+02 -.195E+01 0.538E+01 -.430E+01 0.452E-04 -.168E-02 0.159E-02
-----------------------------------------------------------------------------------------------
0.397E+02 -.591E+02 -.324E+02 0.391E-12 -.256E-12 -.711E-13 -.397E+02 0.590E+02 0.325E+02 -.427E-01 0.806E-01 -.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38489 10.54547 4.83568 -0.008265 0.005633 0.000545
7.94386 7.94220 4.10277 -0.008306 0.006094 -0.004369
4.03790 9.12142 3.35442 -0.003679 -0.000979 0.000949
19.42102 12.77062 7.35491 0.005839 -0.012163 -0.019506
16.52324 11.61669 7.37130 0.149426 -0.038941 0.166712
17.92274 15.51236 7.35261 0.008141 0.007537 -0.000905
8.00312 9.80617 4.20792 -0.000633 0.001862 0.008870
4.98370 10.71597 3.62113 0.008911 -0.002845 -0.006868
10.74641 10.78972 5.34891 0.009792 -0.001181 0.008515
13.42225 9.50109 5.36096 -0.099343 0.021873 -0.065043
11.17723 8.44784 7.21544 -0.018130 0.025989 0.019541
18.23625 11.49379 6.63588 0.023816 0.010822 0.058382
19.34998 14.50333 6.68188 0.015473 0.016279 0.012481
19.14562 8.44146 6.58158 -0.034252 -0.024396 -0.036223
17.19883 6.41364 5.52570 0.053905 -0.099992 -0.018971
17.04593 7.33171 8.45121 -0.142078 -0.024952 -0.233523
8.38184 10.47045 2.74183 -0.011788 -0.016843 -0.003253
9.20143 10.21151 5.27321 0.001247 0.005100 -0.006441
5.71881 11.23183 2.20657 -0.012146 0.009261 -0.004020
3.92334 11.93934 4.02356 -0.004681 -0.017751 0.008108
18.16827 11.65937 4.99118 -0.034480 -0.010892 -0.006715
18.82680 9.99861 6.99994 -0.000587 0.030254 0.012757
19.22037 14.28869 5.02512 -0.002547 -0.010375 -0.008232
20.77939 15.33047 6.91704 -0.010030 -0.003814 -0.004204
11.78880 9.53158 5.97345 0.024859 0.002005 -0.005035
10.30383 9.20452 8.49653 0.006268 -0.011828 0.001444
14.08141 11.09577 5.45375 -0.248762 -0.079852 -0.141285
17.78553 7.39753 6.85330 0.035406 0.051920 0.132220
18.10173 7.70670 9.75513 0.097796 0.026881 0.046516
18.25037 5.15970 4.96678 -0.042963 0.019706 -0.000659
6.03632 9.97362 5.71329 0.003763 0.000404 -0.009543
6.61930 11.56225 5.19872 0.006709 -0.000884 -0.006606
7.61435 10.87017 2.28071 0.007503 -0.000463 -0.004646
7.78918 7.48353 5.09110 0.001106 -0.005043 -0.007438
8.89563 7.56277 3.70080 0.000063 -0.008654 0.005131
7.14057 7.60028 3.43208 0.001912 0.001110 0.005300
3.24223 9.24464 2.60369 0.000540 0.004269 -0.001024
3.57192 8.76612 4.28698 -0.001812 0.001198 0.002527
4.71013 8.32545 3.00002 0.000439 -0.001714 -0.000025
5.16448 11.69407 1.55796 0.000540 -0.002606 0.006509
3.07203 11.69178 4.41519 0.007239 -0.002870 0.000238
11.23837 11.18949 3.99990 -0.005901 0.001154 0.014068
10.71248 11.96744 6.26528 -0.001167 -0.008785 -0.009515
14.14255 8.45250 6.15020 0.009323 0.010708 -0.001434
13.48525 9.15457 3.90868 0.010068 -0.008208 0.012113
10.23266 7.46445 6.61156 0.003388 -0.001092 -0.001313
12.36124 7.76316 7.80520 0.006405 -0.005644 -0.004892
9.35514 9.53372 8.33253 0.001490 0.001746 -0.001289
10.78455 9.81181 9.15702 -0.011218 -0.002891 -0.011168
14.76717 11.39405 4.76282 0.010307 0.011716 0.007688
14.25591 11.53824 6.35319 -0.144099 0.021210 -0.138672
19.29683 12.80141 8.45104 0.002597 -0.000465 0.000087
20.44284 12.39411 7.16800 0.000176 0.012473 -0.000398
18.53725 12.50662 4.66415 0.007002 0.015007 -0.007969
16.52867 11.41718 8.45350 0.027827 0.028312 0.020731
15.86082 10.87777 6.89465 0.258913 -0.003820 0.113020
16.09062 12.61616 7.20905 0.016161 0.022332 0.010597
17.90037 16.52114 6.91204 -0.001581 -0.002468 -0.002121
17.98469 15.62285 8.44657 -0.000672 0.001084 0.004420
16.96089 15.02901 7.12460 -0.003292 0.004175 0.000825
19.46193 15.03619 4.45582 0.003018 0.003639 -0.006131
20.78925 16.03148 7.58628 0.000792 0.000015 -0.002207
19.49200 8.34013 5.13061 0.004060 0.004960 0.003395
20.32093 8.03374 7.40334 0.008739 0.005837 0.015146
15.94575 5.77291 6.01906 0.002764 0.013061 0.003339
16.95415 7.27061 4.33204 -0.002672 0.009939 0.000222
15.93026 8.31952 8.54359 0.014076 -0.006602 0.035985
16.52925 5.94368 8.62649 0.012530 -0.005436 0.025462
18.29931 8.67853 9.97958 -0.006028 0.004098 0.013361
18.91214 7.12453 9.95148 0.010120 -0.006525 0.018184
18.98896 5.38069 4.30308 -0.006427 0.003007 -0.000035
18.53706 4.40413 5.58555 -0.012912 0.008302 -0.013707
-----------------------------------------------------------------------------------
total drift: -0.029359 -0.001252 0.028832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3854160097 eV
energy without entropy= -383.4259112477 energy(sigma->0) = -383.39891442
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.177
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.236 1.895
16 0.680 0.980 0.236 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.199
25 0.974 2.193 0.006 3.173
26 0.963 2.234 0.014 3.211
27 0.964 2.237 0.014 3.215
28 0.974 2.196 0.006 3.176
29 0.963 2.239 0.014 3.216
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
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): 696.727
User time (sec): 620.420
System time (sec): 76.307
Elapsed time (sec): 699.082
Maximum memory used (kb): 1304764.
Average memory used (kb): N/A
Minor page faults: 371877
Major page faults: 0
Voluntary context switches: 12864