iterations/neb0_image03_iter34_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:15:14
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.501- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.348- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 67 1.49 68 1.50 29 1.71 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.610 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.608 0.384 0.658- 69 1.02 70 1.03 16 1.71
30 0.613 0.257 0.339- 72 1.01 71 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.469 0.578 0.414- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.573- 5 1.10
56 0.535 0.542 0.469- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.584- 16 1.50
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.03
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.380- 30 1.01
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)
0.207804730 0.528232240 0.314025530
0.259628090 0.397947570 0.265481760
0.129479170 0.457042940 0.215308920
0.652678980 0.637813020 0.498509840
0.556410380 0.579987180 0.501056380
0.602555570 0.774781090 0.498370560
0.261622290 0.491084470 0.272229590
0.161122660 0.536663980 0.233054590
0.353145570 0.540568960 0.348585240
0.442056390 0.475714910 0.348357660
0.367491560 0.423250310 0.472856920
0.613260800 0.573924900 0.451054700
0.650229520 0.724378420 0.453632020
0.643335610 0.421261680 0.447350920
0.578388410 0.319817950 0.376841060
0.573229100 0.365590870 0.571692860
0.274102120 0.523638580 0.174053310
0.301766080 0.511525850 0.342978700
0.185591600 0.562569860 0.138795000
0.125845450 0.597749570 0.260437640
0.610213770 0.582282570 0.341336310
0.633046190 0.499262310 0.474975540
0.646293450 0.713366000 0.343095000
0.697749040 0.765842700 0.469386550
0.387850940 0.477566950 0.390124560
0.338277790 0.461001320 0.558297970
0.463511730 0.555752030 0.353777880
0.597966960 0.368968300 0.465183650
0.608306810 0.384368980 0.658059940
0.613256050 0.256924240 0.339016030
0.196148420 0.499663890 0.372497300
0.215674550 0.579096890 0.338020630
0.248752010 0.544461080 0.143528820
0.254440260 0.374824860 0.331195730
0.291326670 0.378874410 0.238711410
0.232854340 0.381014580 0.220671620
0.102976530 0.463366300 0.165229170
0.113885560 0.439414350 0.277510580
0.151813690 0.417124960 0.191752850
0.167002630 0.585693860 0.095768040
0.097399090 0.585331770 0.286183720
0.369593750 0.560604080 0.258840000
0.351978040 0.599308000 0.409625830
0.466292690 0.423662540 0.401290560
0.444245110 0.458068070 0.251841160
0.336065790 0.374166900 0.432425900
0.406986760 0.389004320 0.511928980
0.306678790 0.477530870 0.547097340
0.354223860 0.491613410 0.602072620
0.487117140 0.570244180 0.309028680
0.469031750 0.577964000 0.413790150
0.648434370 0.639177630 0.571559230
0.686770630 0.619208260 0.486038800
0.622904450 0.624294710 0.319109580
0.556334680 0.570415530 0.573281740
0.534925590 0.542377190 0.469221400
0.541648300 0.629583140 0.489342520
0.601746660 0.825206660 0.468955010
0.604589690 0.780343460 0.571338300
0.570454100 0.750657240 0.483303370
0.653891920 0.750918140 0.305063380
0.698046800 0.800849390 0.514055080
0.654775660 0.416165940 0.350406240
0.682531970 0.400870560 0.502037270
0.536573570 0.287991620 0.409618990
0.570168960 0.362717590 0.297205440
0.535909540 0.414827680 0.578345900
0.556169420 0.295915900 0.583546330
0.614972960 0.433200600 0.673552150
0.635628600 0.355298430 0.671964070
0.637789830 0.268160770 0.294855680
0.622705960 0.219209360 0.380069890
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)
0.20780473 0.52823224 0.31402553
0.25962809 0.39794757 0.26548176
0.12947917 0.45704294 0.21530892
0.65267898 0.63781302 0.49850984
0.55641038 0.57998718 0.50105638
0.60255557 0.77478109 0.49837056
0.26162229 0.49108447 0.27222959
0.16112266 0.53666398 0.23305459
0.35314557 0.54056896 0.34858524
0.44205639 0.47571491 0.34835766
0.36749156 0.42325031 0.47285692
0.61326080 0.57392490 0.45105470
0.65022952 0.72437842 0.45363202
0.64333561 0.42126168 0.44735092
0.57838841 0.31981795 0.37684106
0.57322910 0.36559087 0.57169286
0.27410212 0.52363858 0.17405331
0.30176608 0.51152585 0.34297870
0.18559160 0.56256986 0.13879500
0.12584545 0.59774957 0.26043764
0.61021377 0.58228257 0.34133631
0.63304619 0.49926231 0.47497554
0.64629345 0.71336600 0.34309500
0.69774904 0.76584270 0.46938655
0.38785094 0.47756695 0.39012456
0.33827779 0.46100132 0.55829797
0.46351173 0.55575203 0.35377788
0.59796696 0.36896830 0.46518365
0.60830681 0.38436898 0.65805994
0.61325605 0.25692424 0.33901603
0.19614842 0.49966389 0.37249730
0.21567455 0.57909689 0.33802063
0.24875201 0.54446108 0.14352882
0.25444026 0.37482486 0.33119573
0.29132667 0.37887441 0.23871141
0.23285434 0.38101458 0.22067162
0.10297653 0.46336630 0.16522917
0.11388556 0.43941435 0.27751058
0.15181369 0.41712496 0.19175285
0.16700263 0.58569386 0.09576804
0.09739909 0.58533177 0.28618372
0.36959375 0.56060408 0.25884000
0.35197804 0.59930800 0.40962583
0.46629269 0.42366254 0.40129056
0.44424511 0.45806807 0.25184116
0.33606579 0.37416690 0.43242590
0.40698676 0.38900432 0.51192898
0.30667879 0.47753087 0.54709734
0.35422386 0.49161341 0.60207262
0.48711714 0.57024418 0.30902868
0.46903175 0.57796400 0.41379015
0.64843437 0.63917763 0.57155923
0.68677063 0.61920826 0.48603880
0.62290445 0.62429471 0.31910958
0.55633468 0.57041553 0.57328174
0.53492559 0.54237719 0.46922140
0.54164830 0.62958314 0.48934252
0.60174666 0.82520666 0.46895501
0.60458969 0.78034346 0.57133830
0.57045410 0.75065724 0.48330337
0.65389192 0.75091814 0.30506338
0.69804680 0.80084939 0.51405508
0.65477566 0.41616594 0.35040624
0.68253197 0.40087056 0.50203727
0.53657357 0.28799162 0.40961899
0.57016896 0.36271759 0.29720544
0.53590954 0.41482768 0.57834590
0.55616942 0.29591590 0.58354633
0.61497296 0.43320060 0.67355215
0.63562860 0.35529843 0.67196407
0.63778983 0.26816077 0.29485568
0.62270596 0.21920936 0.38006989
position of ions in cartesian coordinates (Angst):
6.23414190 10.56464480 4.71038295
7.78884270 7.95895140 3.98222640
3.88437510 9.14085880 3.22963380
19.58036940 12.75626040 7.47764760
16.69231140 11.59974360 7.51584570
18.07666710 15.49562180 7.47555840
7.84866870 9.82168940 4.08344385
4.83367980 10.73327960 3.49581885
10.59436710 10.81137920 5.22877860
13.26169170 9.51429820 5.22536490
11.02474680 8.46500620 7.09285380
18.39782400 11.47849800 6.76582050
19.50688560 14.48756840 6.80448030
19.30006830 8.42523360 6.71026380
17.35165230 6.39635900 5.65261590
17.19687300 7.31181740 8.57539290
8.22306360 10.47277160 2.61079965
9.05298240 10.23051700 5.14468050
5.56774800 11.25139720 2.08192500
3.77536350 11.95499140 3.90656460
18.30641310 11.64565140 5.12004465
18.99138570 9.98524620 7.12463310
19.38880350 14.26732000 5.14642500
20.93247120 15.31685400 7.04079825
11.63552820 9.55133900 5.85186840
10.14833370 9.22002640 8.37446955
13.90535190 11.11504060 5.30666820
17.93900880 7.37936600 6.97775475
18.24920430 7.68737960 9.87089910
18.39768150 5.13848480 5.08524045
5.88445260 9.99327780 5.58745950
6.47023650 11.58193780 5.07030945
7.46256030 10.88922160 2.15293230
7.63320780 7.49649720 4.96793595
8.73980010 7.57748820 3.58067115
6.98563020 7.62029160 3.31007430
3.08929590 9.26732600 2.47843755
3.41656680 8.78828700 4.16265870
4.55441070 8.34249920 2.87629275
5.01007890 11.71387720 1.43652060
2.92197270 11.70663540 4.29275580
11.08781250 11.21208160 3.88260000
10.55934120 11.98616000 6.14438745
13.98878070 8.47325080 6.01935840
13.32735330 9.16136140 3.77761740
10.08197370 7.48333800 6.48638850
12.20960280 7.78008640 7.67893470
9.20036370 9.55061740 8.20646010
10.62671580 9.83226820 9.03108930
14.61351420 11.40488360 4.63543020
14.07095250 11.55928000 6.20685225
19.45303110 12.78355260 8.57338845
20.60311890 12.38416520 7.29058200
18.68713350 12.48589420 4.78664370
16.69004040 11.40831060 8.59922610
16.04776770 10.84754380 7.03832100
16.24944900 12.59166280 7.34013780
18.05239980 16.50413320 7.03432515
18.13769070 15.60686920 8.57007450
17.11362300 15.01314480 7.24955055
19.61675760 15.01836280 4.57595070
20.94140400 16.01698780 7.71082620
19.64326980 8.32331880 5.25609360
20.47595910 8.01741120 7.53055905
16.09720710 5.75983240 6.14428485
17.10506880 7.25435180 4.45808160
16.07728620 8.29655360 8.67518850
16.68508260 5.91831800 8.75319495
18.44918880 8.66401200 10.10328225
19.06885800 7.10596860 10.07946105
19.13369490 5.36321540 4.42283520
18.68117880 4.38418720 5.70104835
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2385
Maximum index for augmentation-charges 1422 (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) : 0.1448653E+04 (-0.4419561E+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 = 14191.05602221
-Hartree energ DENC = -19709.35784897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84123474
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00002869
eigenvalues EBANDS = -1102.73637330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.65295817 eV
energy without entropy = 1448.65298686 energy(sigma->0) = 1448.65296774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224054E+04 (-0.1148094E+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 = 14191.05602221
-Hartree energ DENC = -19709.35784897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84123474
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03540629
eigenvalues EBANDS = -2326.82601926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.59874720 eV
energy without entropy = 224.56334090 energy(sigma->0) = 224.58694510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870989E+03 (-0.5835019E+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 = 14191.05602221
-Hartree energ DENC = -19709.35784897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84123474
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02697980
eigenvalues EBANDS = -2913.91644608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.50010613 eV
energy without entropy = -362.52708593 energy(sigma->0) = -362.50909940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7088312E+02 (-0.7065409E+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 = 14191.05602221
-Hartree energ DENC = -19709.35784897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84123474
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03911933
eigenvalues EBANDS = -2984.81170118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38322169 eV
energy without entropy = -433.42234102 energy(sigma->0) = -433.39626147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591365E+01 (-0.1588685E+01)
number of electron 184.0000043 magnetization
augmentation part 8.2837650 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -19709.35784897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84123474
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938392
eigenvalues EBANDS = -2986.40333047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97458640 eV
energy without entropy = -435.01397031 energy(sigma->0) = -434.98771437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592465E+02 (-0.1479509E+02)
number of electron 184.0000039 magnetization
augmentation part 6.3907000 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20137.97619191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13593918
PAW double counting = 10125.22684634 -9979.73504380
entropy T*S EENTRO = 0.04913431
eigenvalues EBANDS = -2532.04834383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04993190 eV
energy without entropy = -389.09906621 energy(sigma->0) = -389.06631000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3451042E+01 (-0.1355542E+01)
number of electron 184.0000038 magnetization
augmentation part 6.0983042 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20281.02959304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34704898
PAW double counting = 15022.85010544 -14878.08019431
entropy T*S EENTRO = 0.02819372
eigenvalues EBANDS = -2393.01217881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59889021 eV
energy without entropy = -385.62708393 energy(sigma->0) = -385.60828812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1476462E+01 (-0.1965860E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1947815 magnetization
Broyden mixing:
rms(total) = 0.42811E+00 rms(broyden)= 0.42805E+00
rms(prec ) = 0.44725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
2.2821 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20354.12054066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32271463
PAW double counting = 17245.69494759 -17101.13376522
entropy T*S EENTRO = 0.04497759
eigenvalues EBANDS = -2322.22848958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12242784 eV
energy without entropy = -384.16740543 energy(sigma->0) = -384.13742037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5487011E+00 (-0.1023691E+00)
number of electron 184.0000037 magnetization
augmentation part 6.1655727 magnetization
Broyden mixing:
rms(total) = 0.11449E+00 rms(broyden)= 0.11434E+00
rms(prec ) = 0.13381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
2.3140 1.0389 1.0389 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20437.69781619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54246133
PAW double counting = 18942.30241544 -18798.05104073
entropy T*S EENTRO = 0.02841582
eigenvalues EBANDS = -2241.99589017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57372670 eV
energy without entropy = -383.60214252 energy(sigma->0) = -383.58319864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5404763E-01 (-0.2362324E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1550781 magnetization
Broyden mixing:
rms(total) = 0.10830E+00 rms(broyden)= 0.10816E+00
rms(prec ) = 0.12590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
2.2749 1.2218 0.9379 0.9379 0.5146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20454.90546862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00599142
PAW double counting = 19008.84944053 -18864.56954772
entropy T*S EENTRO = 0.03678563
eigenvalues EBANDS = -2225.23460810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51967906 eV
energy without entropy = -383.55646470 energy(sigma->0) = -383.53194094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2400892E-01 (-0.2505793E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1556827 magnetization
Broyden mixing:
rms(total) = 0.86125E-01 rms(broyden)= 0.85884E-01
rms(prec ) = 0.10266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.2530 1.3484 1.0949 1.0949 0.9116 0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20462.56943451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10666540
PAW double counting = 18990.64529204 -18846.32906276
entropy T*S EENTRO = 0.04592035
eigenvalues EBANDS = -2217.69277845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49567015 eV
energy without entropy = -383.54159049 energy(sigma->0) = -383.51097693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2003628E-01 (-0.1370475E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1569773 magnetization
Broyden mixing:
rms(total) = 0.95788E-01 rms(broyden)= 0.95534E-01
rms(prec ) = 0.10938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
2.1533 1.7408 1.0622 1.0622 0.6293 0.6293 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20477.47070544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37424836
PAW double counting = 18995.49200982 -18851.12606391
entropy T*S EENTRO = 0.04675968
eigenvalues EBANDS = -2203.08961019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47563387 eV
energy without entropy = -383.52239355 energy(sigma->0) = -383.49122043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1586795E-01 (-0.5911622E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1529163 magnetization
Broyden mixing:
rms(total) = 0.50896E-01 rms(broyden)= 0.50583E-01
rms(prec ) = 0.64488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
2.4016 2.4016 1.1007 1.1007 0.8312 0.6309 0.6309 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20484.35715535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50146280
PAW double counting = 18988.64708831 -18844.26541559
entropy T*S EENTRO = 0.04512060
eigenvalues EBANDS = -2196.32859450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45976592 eV
energy without entropy = -383.50488652 energy(sigma->0) = -383.47480612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1536066E-01 (-0.1851355E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1503926 magnetization
Broyden mixing:
rms(total) = 0.19144E-01 rms(broyden)= 0.19032E-01
rms(prec ) = 0.30987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
2.6670 2.6670 1.1252 1.1252 1.0028 1.0028 0.5806 0.5806 0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20505.88995058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85655086
PAW double counting = 18974.65402934 -18830.22226780
entropy T*S EENTRO = 0.04513210
eigenvalues EBANDS = -2175.18562698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44440526 eV
energy without entropy = -383.48953737 energy(sigma->0) = -383.45944930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1911727E-02 (-0.1323354E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1470092 magnetization
Broyden mixing:
rms(total) = 0.15434E-01 rms(broyden)= 0.15424E-01
rms(prec ) = 0.23136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
3.1015 2.5374 1.2086 1.2086 0.9437 0.8828 0.8828 0.5764 0.5764 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20520.01814730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05691283
PAW double counting = 18962.25025803 -18817.80350033
entropy T*S EENTRO = 0.04650482
eigenvalues EBANDS = -2161.27607283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44631699 eV
energy without entropy = -383.49282181 energy(sigma->0) = -383.46181860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7022679E-02 (-0.3702870E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1478080 magnetization
Broyden mixing:
rms(total) = 0.15313E-01 rms(broyden)= 0.15283E-01
rms(prec ) = 0.20385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
3.4467 2.5364 1.3237 1.3237 1.1963 0.9446 0.9446 0.9872 0.5745 0.5745
0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20527.72544190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10974315
PAW double counting = 18940.95576017 -18796.49706848
entropy T*S EENTRO = 0.04867554
eigenvalues EBANDS = -2153.64273594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45333967 eV
energy without entropy = -383.50201521 energy(sigma->0) = -383.46956485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1169127E-01 (-0.4406348E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1470802 magnetization
Broyden mixing:
rms(total) = 0.14195E-01 rms(broyden)= 0.14149E-01
rms(prec ) = 0.17242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
4.2973 2.6105 2.1730 1.2267 1.0737 1.0737 0.9120 0.9120 0.9070 0.5812
0.5812 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20536.78067021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17056600
PAW double counting = 18925.93703818 -18781.47470274
entropy T*S EENTRO = 0.05117471
eigenvalues EBANDS = -2144.66616468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46503094 eV
energy without entropy = -383.51620565 energy(sigma->0) = -383.48208918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8406678E-02 (-0.5608825E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1473094 magnetization
Broyden mixing:
rms(total) = 0.18704E-01 rms(broyden)= 0.18658E-01
rms(prec ) = 0.20320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
4.5796 2.5840 2.2341 1.1818 1.0855 1.0855 0.9301 0.8632 0.8632 0.5800
0.5800 0.3110 0.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20541.96092374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19274276
PAW double counting = 18920.95645005 -18776.49185969
entropy T*S EENTRO = 0.04954423
eigenvalues EBANDS = -2139.51711903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47343762 eV
energy without entropy = -383.52298185 energy(sigma->0) = -383.48995236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8085480E-03 (-0.1373775E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1477813 magnetization
Broyden mixing:
rms(total) = 0.12438E-01 rms(broyden)= 0.12431E-01
rms(prec ) = 0.13721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
4.6258 2.5675 2.2451 1.2621 1.0977 1.0977 0.9153 0.9153 0.8385 0.5770
0.5770 0.3111 0.4146 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20542.98749301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19992343
PAW double counting = 18920.55484723 -18776.08949390
entropy T*S EENTRO = 0.05016718
eigenvalues EBANDS = -2138.49992491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47424616 eV
energy without entropy = -383.52441335 energy(sigma->0) = -383.49096856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2381049E-02 (-0.2343825E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1474251 magnetization
Broyden mixing:
rms(total) = 0.85615E-02 rms(broyden)= 0.85586E-02
rms(prec ) = 0.97727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
5.3407 2.5839 2.4352 1.2849 1.2849 1.2003 1.0027 1.0027 0.9365 0.3111
0.6187 0.6187 0.5907 0.5907 0.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20543.60714832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20282681
PAW double counting = 18924.00137419 -18779.53676556
entropy T*S EENTRO = 0.05019830
eigenvalues EBANDS = -2137.88484044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47662721 eV
energy without entropy = -383.52682552 energy(sigma->0) = -383.49335998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7686511E-02 (-0.5461478E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1468340 magnetization
Broyden mixing:
rms(total) = 0.52992E-02 rms(broyden)= 0.52917E-02
rms(prec ) = 0.61658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
6.0834 2.8829 2.3794 1.4927 1.4927 0.9930 0.9930 1.0853 1.0533 1.0533
0.7529 0.3111 0.5655 0.5655 0.5653 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20545.88934666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20843975
PAW double counting = 18931.84874206 -18787.38423826
entropy T*S EENTRO = 0.05005379
eigenvalues EBANDS = -2135.61569221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48431372 eV
energy without entropy = -383.53436752 energy(sigma->0) = -383.50099832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5541947E-02 (-0.4821239E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1465337 magnetization
Broyden mixing:
rms(total) = 0.32997E-02 rms(broyden)= 0.32916E-02
rms(prec ) = 0.37796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
6.2385 2.8995 2.1998 1.9348 1.2430 1.2430 1.1221 1.1221 0.9567 0.9567
0.9137 0.3111 0.6503 0.5730 0.5730 0.5659 0.5659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20547.22691626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20631310
PAW double counting = 18934.33704141 -18789.87235544
entropy T*S EENTRO = 0.05035999
eigenvalues EBANDS = -2134.28202627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48985567 eV
energy without entropy = -383.54021566 energy(sigma->0) = -383.50664233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2414675E-02 (-0.1270336E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1466144 magnetization
Broyden mixing:
rms(total) = 0.30550E-02 rms(broyden)= 0.30504E-02
rms(prec ) = 0.34543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
6.7107 3.3389 2.3573 1.9276 1.3819 1.3819 1.1712 1.1712 0.9219 0.9219
0.8687 0.8687 0.7747 0.3111 0.5688 0.5688 0.5633 0.5633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20547.46444766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20080540
PAW double counting = 18933.71918392 -18789.25359138
entropy T*S EENTRO = 0.05032798
eigenvalues EBANDS = -2134.04227641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49227035 eV
energy without entropy = -383.54259832 energy(sigma->0) = -383.50904634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2592181E-02 (-0.1130448E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1466041 magnetization
Broyden mixing:
rms(total) = 0.16990E-02 rms(broyden)= 0.16981E-02
rms(prec ) = 0.19397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
7.3541 3.8766 2.3185 2.1610 1.5096 1.5096 1.1770 1.1770 1.0738 1.0738
0.9148 0.9148 0.3111 0.7202 0.6861 0.5714 0.5714 0.5643 0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20547.85126803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19704905
PAW double counting = 18934.36215835 -18789.89686571
entropy T*S EENTRO = 0.05032376
eigenvalues EBANDS = -2133.65398775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49486253 eV
energy without entropy = -383.54518628 energy(sigma->0) = -383.51163711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1311796E-02 (-0.6025083E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1466391 magnetization
Broyden mixing:
rms(total) = 0.10166E-02 rms(broyden)= 0.10121E-02
rms(prec ) = 0.11985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
7.6100 3.9863 2.3997 2.3997 1.6152 1.6152 1.1416 1.1416 1.0272 1.0272
0.9422 0.9422 0.9086 0.3111 0.6970 0.6970 0.5711 0.5711 0.5632 0.5632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20548.09998649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19539289
PAW double counting = 18934.17899086 -18789.71360164
entropy T*S EENTRO = 0.05031545
eigenvalues EBANDS = -2133.40501320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49617432 eV
energy without entropy = -383.54648977 energy(sigma->0) = -383.51294614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5149485E-03 (-0.1334607E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1466511 magnetization
Broyden mixing:
rms(total) = 0.94863E-03 rms(broyden)= 0.94786E-03
rms(prec ) = 0.10866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
7.8661 4.0683 2.5394 2.5394 1.6242 1.6242 1.3235 1.3235 0.9720 0.9720
1.0463 1.0463 0.3111 0.7976 0.7976 0.7975 0.7975 0.5713 0.5713 0.5638
0.5638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20548.15735676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19430980
PAW double counting = 18933.90723020 -18789.44166386
entropy T*S EENTRO = 0.05031928
eigenvalues EBANDS = -2133.34725573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49668927 eV
energy without entropy = -383.54700855 energy(sigma->0) = -383.51346236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4677899E-03 (-0.1653025E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1466333 magnetization
Broyden mixing:
rms(total) = 0.59449E-03 rms(broyden)= 0.59177E-03
rms(prec ) = 0.67136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6011
8.1065 4.6046 2.5907 2.5907 2.0572 1.6664 1.6664 1.1473 1.1473 0.9823
0.9823 0.9179 0.9179 0.9553 0.7985 0.7985 0.3111 0.7128 0.5715 0.5715
0.5636 0.5636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20548.20721334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19383556
PAW double counting = 18933.66085827 -18789.19521171
entropy T*S EENTRO = 0.05032667
eigenvalues EBANDS = -2133.29748032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49715706 eV
energy without entropy = -383.54748373 energy(sigma->0) = -383.51393262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3038544E-03 (-0.1012492E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1466118 magnetization
Broyden mixing:
rms(total) = 0.61617E-03 rms(broyden)= 0.61549E-03
rms(prec ) = 0.67675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6226
8.3696 4.9934 2.7709 2.6994 1.7328 1.7328 1.4666 1.4666 1.0910 1.0910
0.9364 0.9364 0.9887 0.9887 1.0133 1.0133 0.3111 0.7241 0.7241 0.5713
0.5713 0.5637 0.5637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20548.24186008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19363091
PAW double counting = 18933.96432122 -18789.49889565
entropy T*S EENTRO = 0.05033580
eigenvalues EBANDS = -2133.26272092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49746092 eV
energy without entropy = -383.54779672 energy(sigma->0) = -383.51423952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1142579E-03 (-0.3886924E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1466059 magnetization
Broyden mixing:
rms(total) = 0.26618E-03 rms(broyden)= 0.26560E-03
rms(prec ) = 0.30656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
8.4252 5.5605 2.9834 2.5207 2.0669 2.0669 1.4579 1.4579 1.0799 1.0799
1.1158 1.1158 0.9630 0.9630 0.3111 0.9173 0.9173 0.8007 0.8007 0.7595
0.5714 0.5714 0.5637 0.5637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20548.26152377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19352119
PAW double counting = 18934.11547512 -18789.65005056
entropy T*S EENTRO = 0.05032161
eigenvalues EBANDS = -2133.24304657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49757517 eV
energy without entropy = -383.54789678 energy(sigma->0) = -383.51434904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6086699E-04 (-0.2563341E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1466028 magnetization
Broyden mixing:
rms(total) = 0.16837E-03 rms(broyden)= 0.16755E-03
rms(prec ) = 0.19603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6734
8.5446 5.8360 3.0885 2.5608 2.2319 1.8532 1.8532 1.3635 1.3635 1.1834
1.1834 1.0316 1.0316 0.9471 0.9471 0.9321 0.9321 0.3111 0.8649 0.7524
0.7524 0.5714 0.5714 0.5637 0.5637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20548.26536340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19333484
PAW double counting = 18934.13451908 -18789.66909923
entropy T*S EENTRO = 0.05029934
eigenvalues EBANDS = -2133.23905448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49763604 eV
energy without entropy = -383.54793538 energy(sigma->0) = -383.51440249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4810746E-04 (-0.1781296E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1466129 magnetization
Broyden mixing:
rms(total) = 0.25516E-03 rms(broyden)= 0.25459E-03
rms(prec ) = 0.27562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
8.6576 6.2287 3.6576 2.5926 2.3657 1.9989 1.9989 1.4346 1.4346 1.1019
1.1019 1.1140 1.1140 0.3111 0.9482 0.9482 1.0359 1.0359 0.5714 0.5714
0.5637 0.5637 0.8584 0.8584 0.7447 0.7447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20548.27636012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19330643
PAW double counting = 18934.00032102 -18789.53487104
entropy T*S EENTRO = 0.05029410
eigenvalues EBANDS = -2133.22810234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49768415 eV
energy without entropy = -383.54797825 energy(sigma->0) = -383.51444885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2352347E-04 (-0.1225038E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1466081 magnetization
Broyden mixing:
rms(total) = 0.75271E-04 rms(broyden)= 0.74719E-04
rms(prec ) = 0.82902E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7022
8.7700 6.2422 3.7689 2.7250 2.2274 2.0980 2.0980 1.5373 1.5373 1.1273
1.1273 1.1820 0.3111 0.9766 0.9766 1.0042 1.0042 0.5714 0.5714 0.5637
0.5637 1.0041 0.8371 0.8371 0.8179 0.7392 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20548.28363562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19341073
PAW double counting = 18934.02101281 -18789.55557045
entropy T*S EENTRO = 0.05030828
eigenvalues EBANDS = -2133.22096123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49770767 eV
energy without entropy = -383.54801595 energy(sigma->0) = -383.51447710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7869174E-05 (-0.6027419E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1466081 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.05602221
-Hartree energ DENC = -20548.28703970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19340127
PAW double counting = 18934.00650732 -18789.54107372
entropy T*S EENTRO = 0.05031228
eigenvalues EBANDS = -2133.21755080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49771554 eV
energy without entropy = -383.54802782 energy(sigma->0) = -383.51448630
--------------------------------------------------------------------------------------------------------
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 -57.5885 2 -57.4221 3 -57.9737 4 -57.6495 5 -57.5633
6 -58.0313 7 -93.0701 8 -93.5248 9 -93.0406 10 -92.7804
11 -92.7747 12 -93.1783 13 -93.5797 14 -93.1406 15 -92.8136
16 -92.7851 17 -79.3684 18 -79.7043 19 -80.4386 20 -80.2469
21 -79.5148 22 -79.8263 23 -80.4977 24 -80.2992 25 -71.9733
26 -72.2259 27 -72.2407 28 -71.9393 29 -72.1723 30 -72.3214
31 -41.7084 32 -41.6145 33 -43.4109 34 -41.2225 35 -41.1770
36 -41.2812 37 -41.7694 38 -41.8042 39 -41.7385 40 -44.7609
41 -44.6912 42 -39.7445 43 -39.7441 44 -39.6928 45 -39.7754
46 -39.7267 47 -39.8075 48 -42.9164 49 -42.9398 50 -42.9005
51 -42.9559 52 -41.7769 53 -41.6875 54 -43.5450 55 -41.3841
56 -41.3297 57 -41.4749 58 -41.8204 59 -41.8508 60 -41.7977
61 -44.8208 62 -44.7404 63 -39.8955 64 -39.8509 65 -39.8399
66 -39.8028 67 -39.7340 68 -39.7706 69 -42.8588 70 -42.8408
71 -43.0480 72 -43.0797
E-fermi : -5.1869 XC(G=0): -1.0343 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0618 2.00000
2 -25.0137 2.00000
3 -24.5158 2.00000
4 -24.4555 2.00000
5 -24.1661 2.00000
6 -24.0538 2.00000
7 -23.6590 2.00000
8 -23.5258 2.00000
9 -20.5177 2.00000
10 -20.5136 2.00000
11 -20.3222 2.00000
12 -20.3195 2.00000
13 -19.5448 2.00000
14 -19.5312 2.00000
15 -17.3023 2.00000
16 -17.2338 2.00000
17 -16.8139 2.00000
18 -16.7065 2.00000
19 -16.4085 2.00000
20 -16.2809 2.00000
21 -13.7214 2.00000
22 -13.5946 2.00000
23 -13.3778 2.00000
24 -13.2292 2.00000
25 -12.8078 2.00000
26 -12.7572 2.00000
27 -12.5580 2.00000
28 -12.5161 2.00000
29 -12.2636 2.00000
30 -12.1362 2.00000
31 -11.7096 2.00000
32 -11.6212 2.00000
33 -11.4616 2.00000
34 -11.3418 2.00000
35 -11.2920 2.00000
36 -11.2550 2.00000
37 -10.5689 2.00000
38 -10.5186 2.00000
39 -10.2542 2.00000
40 -10.1814 2.00000
41 -10.0125 2.00000
42 -9.9309 2.00000
43 -9.8562 2.00000
44 -9.7892 2.00000
45 -9.6543 2.00000
46 -9.6345 2.00000
47 -9.5580 2.00000
48 -9.4953 2.00000
49 -9.4521 2.00000
50 -9.3876 2.00000
51 -9.2875 2.00000
52 -9.1950 2.00000
53 -9.1556 2.00000
54 -9.0987 2.00000
55 -9.0799 2.00000
56 -8.9443 2.00000
57 -8.8082 2.00000
58 -8.7200 2.00000
59 -8.6411 2.00000
60 -8.6406 2.00000
61 -8.4763 2.00000
62 -8.4448 2.00000
63 -8.2243 2.00000
64 -8.1866 2.00000
65 -8.1031 2.00000
66 -8.0729 2.00000
67 -7.9250 2.00000
68 -7.9246 2.00000
69 -7.8548 2.00000
70 -7.7968 2.00000
71 -7.5252 2.00000
72 -7.4679 2.00000
73 -7.4339 2.00000
74 -7.3531 2.00000
75 -7.1891 2.00000
76 -7.1019 2.00000
77 -7.0738 2.00000
78 -7.0343 2.00000
79 -6.8813 2.00000
80 -6.8452 2.00000
81 -6.7732 2.00000
82 -6.7317 2.00000
83 -6.7060 2.00000
84 -6.5650 2.00000
85 -6.1008 2.00000
86 -6.0496 2.00000
87 -5.9520 2.00000
88 -5.8942 2.00001
89 -5.3978 2.05981
90 -5.3971 2.05930
91 -5.3461 1.97802
92 -5.3222 1.90287
93 -0.8339 -0.00000
94 -0.7667 -0.00000
95 -0.3757 -0.00000
96 -0.3220 -0.00000
97 -0.2003 -0.00000
98 -0.1084 -0.00000
99 -0.0527 -0.00000
100 -0.0281 -0.00000
101 0.1463 0.00000
102 0.2459 0.00000
103 0.2862 0.00000
104 0.3397 0.00000
105 0.3825 0.00000
106 0.4067 0.00000
107 0.5218 0.00000
108 0.5287 0.00000
109 0.5532 0.00000
110 0.6089 0.00000
111 0.6449 0.00000
112 0.6660 0.00000
113 0.6770 0.00000
114 0.7006 0.00000
115 0.7512 0.00000
116 0.7733 0.00000
117 0.8045 0.00000
118 0.8189 0.00000
119 0.8349 0.00000
120 0.8524 0.00000
121 0.9081 0.00000
122 0.9222 0.00000
123 0.9303 0.00000
124 1.0503 0.00000
125 1.0561 0.00000
126 1.0821 0.00000
127 1.0985 0.00000
128 1.1164 0.00000
129 1.1606 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.254 -3.074 0.101 0.201 -0.038 0.015 0.031 -0.006
-3.074 1.330 -0.076 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5014.44598 3843.07934 5333.51798 627.51062 -452.50341 1356.31402
Hartree 7000.30025 5973.67257 7574.31954 528.70331 -381.47455 1309.50167
E(xc) -723.82772 -724.08383 -723.89840 0.26754 -0.30186 -0.09707
Local -14006.38493-11805.68861-14875.38682 -1148.53247 812.46112 -2667.76555
n-local -65.20780 -62.74283 -64.53373 0.01804 -0.06775 -1.20086
augment 10.95443 10.18112 10.07830 -0.34890 1.45137 -0.06132
Kinetic 2746.13732 2741.63871 2722.08605 -7.16652 20.38978 3.70138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8197203 -11.1807987 -11.0543392 0.4516169 -0.0453202 0.3922786
in kB -1.9261234 -1.9904025 -1.9678902 0.0803967 -0.0080679 0.0698333
external PRESSURE = -1.9614720 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.961E+02 -.312E+02 -.107E+03 -.949E+02 0.298E+02 0.104E+03 -.115E+01 0.135E+01 0.327E+01 0.189E-04 -.334E-04 0.115E-03
0.553E+02 0.183E+03 0.269E+02 -.550E+02 -.180E+03 -.266E+02 -.326E+00 -.304E+01 -.292E+00 0.666E-04 -.863E-04 0.296E-04
0.152E+03 0.112E+03 0.249E+02 -.151E+03 -.109E+03 -.247E+02 -.167E+01 -.257E+01 -.248E+00 -.166E-04 -.326E-05 0.696E-05
-.128E+03 -.293E+02 -.104E+03 0.125E+03 0.295E+02 0.102E+03 0.267E+01 -.206E+00 0.259E+01 0.357E-04 0.154E-04 -.375E-05
0.779E+02 -.575E+02 -.927E+02 -.751E+02 0.570E+02 0.915E+02 -.287E+01 0.513E+00 0.116E+01 0.194E-04 0.666E-04 0.682E-04
0.540E+02 -.149E+03 -.628E+02 -.518E+02 0.147E+03 0.615E+02 -.222E+01 0.167E+01 0.125E+01 -.142E-04 0.557E-06 0.966E-04
0.811E+02 0.543E+02 -.225E+01 -.834E+02 -.562E+02 0.625E+00 0.233E+01 0.188E+01 0.165E+01 -.205E-05 -.889E-04 0.161E-04
0.115E+03 0.232E+02 -.213E+02 -.115E+03 -.260E+02 0.229E+02 0.150E+00 0.284E+01 -.166E+01 -.175E-04 0.214E-04 0.340E-04
-.261E+02 -.160E+03 0.255E+02 0.277E+02 0.162E+03 -.268E+02 -.157E+01 -.245E+01 0.124E+01 0.986E-04 -.196E-03 0.202E-03
-.525E+02 0.962E+02 0.759E+02 0.541E+02 -.970E+02 -.768E+02 -.160E+01 0.848E+00 0.863E+00 -.449E-03 -.409E-03 0.744E-04
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-.322E+02 -.495E+02 -.464E+02 0.304E+02 0.523E+02 0.471E+02 0.174E+01 -.276E+01 -.635E+00 0.810E-04 0.175E-04 -.681E-04
-.392E+02 -.886E+02 -.559E+02 0.372E+02 0.881E+02 0.585E+02 0.195E+01 0.447E+00 -.265E+01 0.222E-04 -.615E-05 -.169E-04
-.206E+03 0.102E+03 0.498E+02 0.208E+03 -.104E+03 -.513E+02 -.204E+01 0.219E+01 0.148E+01 -.271E-04 -.329E-03 -.292E-03
0.548E+02 0.994E+02 0.875E+02 -.567E+02 -.997E+02 -.891E+02 0.189E+01 0.253E+00 0.148E+01 0.396E-03 -.385E-03 -.105E-03
0.785E+02 0.110E+03 -.986E+02 -.798E+02 -.110E+03 0.101E+03 0.110E+01 0.621E-01 -.228E+01 -.326E-03 -.192E-03 -.925E-03
-.886E+02 -.623E+02 0.261E+03 0.124E+03 0.589E+02 -.272E+03 -.357E+02 0.344E+01 0.107E+02 0.327E-04 -.918E-04 -.523E-04
0.721E+02 -.560E+02 -.102E+03 -.791E+02 0.530E+02 0.119E+03 0.690E+01 0.296E+01 -.174E+02 0.856E-04 -.135E-03 0.182E-03
0.621E+02 -.112E+03 0.243E+03 -.282E+02 0.103E+03 -.241E+03 -.339E+02 0.873E+01 -.156E+01 0.466E-04 -.797E-04 -.103E-03
0.231E+03 -.228E+03 -.527E+02 -.215E+03 0.262E+03 0.445E+02 -.160E+02 -.332E+02 0.822E+01 -.217E-04 -.200E-04 0.150E-03
-.259E+02 0.222E+02 0.290E+03 0.991E+01 -.507E+02 -.309E+03 0.160E+02 0.285E+02 0.183E+02 0.189E-03 -.576E-04 -.145E-03
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-.856E+02 -.117E+03 0.250E+03 0.756E+02 0.837E+02 -.255E+03 0.994E+01 0.330E+02 0.554E+01 0.748E-04 -.789E-04 -.152E-03
-.307E+03 -.172E+03 -.282E+02 0.333E+03 0.158E+03 0.488E+01 -.264E+02 0.138E+02 0.234E+02 -.683E-04 -.847E-04 0.368E-04
-.100E+02 0.493E+02 -.723E+01 0.991E+01 -.508E+02 0.775E+01 0.989E-01 0.153E+01 -.520E+00 -.263E-03 -.155E-03 0.250E-03
0.947E+02 0.415E+02 -.202E+03 -.936E+02 -.569E+02 0.205E+03 -.111E+01 0.154E+02 -.327E+01 -.761E-04 -.469E-04 0.119E-03
0.305E+01 -.122E+03 0.678E+02 -.172E+02 0.122E+03 -.730E+02 0.141E+02 -.481E+00 0.517E+01 0.656E-05 -.159E-03 0.937E-04
-.362E+02 0.127E+03 0.217E+00 0.352E+02 -.127E+03 0.281E+00 0.104E+01 0.680E+00 -.438E+00 0.105E-03 -.321E-03 -.560E-03
-.662E+02 0.781E+02 -.210E+03 0.534E+02 -.833E+02 0.216E+03 0.133E+02 0.534E+01 -.565E+01 0.985E-04 -.138E-04 -.583E-03
-.705E+02 0.181E+03 0.998E+02 0.565E+02 -.183E+03 -.106E+03 0.139E+02 0.125E+01 0.602E+01 0.584E-04 0.360E-04 0.307E-04
0.435E+02 0.277E+02 -.719E+02 -.451E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 -.112E-05 -.821E-05 0.516E-04
0.850E+01 -.738E+02 -.426E+02 -.736E+01 0.787E+02 0.444E+02 -.114E+01 -.485E+01 -.177E+01 0.363E-05 0.511E-05 0.388E-04
0.444E+02 -.475E+02 0.771E+02 -.505E+02 0.509E+02 -.810E+02 0.609E+01 -.346E+01 0.392E+01 -.393E-05 -.424E-05 -.283E-04
0.261E+02 0.632E+02 -.495E+02 -.268E+02 -.655E+02 0.543E+02 0.722E+00 0.231E+01 -.482E+01 0.226E-04 -.175E-04 0.243E-04
-.367E+02 0.599E+02 0.337E+02 0.414E+02 -.619E+02 -.357E+02 -.466E+01 0.190E+01 0.197E+01 0.261E-04 -.281E-04 0.289E-05
0.490E+02 0.582E+02 0.411E+02 -.528E+02 -.599E+02 -.444E+02 0.386E+01 0.170E+01 0.328E+01 0.171E-04 -.232E-04 -.908E-05
0.713E+02 0.142E+02 0.469E+02 -.752E+02 -.136E+02 -.505E+02 0.388E+01 -.562E+00 0.367E+01 -.188E-05 0.229E-05 -.825E-05
0.562E+02 0.404E+02 -.475E+02 -.585E+02 -.422E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.485E-05 0.491E-05 0.256E-04
0.263E+01 0.677E+02 0.276E+02 0.611E+00 -.717E+02 -.294E+02 -.325E+01 0.394E+01 0.174E+01 0.118E-04 -.612E-05 -.810E-05
0.641E+02 -.603E+02 0.930E+02 -.687E+02 0.643E+02 -.987E+02 0.460E+01 -.401E+01 0.563E+01 0.121E-04 -.154E-04 -.181E-04
0.113E+03 0.387E+00 -.446E+02 -.120E+03 -.227E+01 0.479E+02 0.737E+01 0.188E+01 -.333E+01 0.226E-04 0.536E-05 0.200E-04
-.127E+02 -.345E+02 0.485E+02 0.137E+02 0.354E+02 -.514E+02 -.103E+01 -.869E+00 0.286E+01 -.221E-04 -.199E-04 -.204E-05
0.770E+01 -.626E+02 -.271E+02 -.777E+01 0.651E+02 0.291E+02 0.623E-01 -.246E+01 -.190E+01 -.195E-04 -.294E-04 0.409E-04
-.140E+02 0.410E+02 -.856E+01 0.155E+02 -.431E+02 0.102E+02 -.149E+01 0.212E+01 -.160E+01 -.268E-04 -.734E-04 0.196E-04
-.726E+01 0.230E+02 0.562E+02 0.738E+01 -.237E+02 -.592E+02 -.129E+00 0.741E+00 0.300E+01 -.341E-04 -.572E-04 -.255E-04
0.256E+02 0.598E+02 -.152E+01 -.276E+02 -.619E+02 0.257E+00 0.195E+01 0.205E+01 0.126E+01 0.102E-04 0.973E-05 0.249E-04
-.172E+02 0.438E+02 -.314E+02 0.197E+02 -.453E+02 0.326E+02 -.248E+01 0.146E+01 -.123E+01 -.520E-04 0.118E-04 -.265E-05
0.857E+02 -.192E+02 -.259E+02 -.924E+02 0.214E+02 0.247E+02 0.673E+01 -.225E+01 0.114E+01 0.159E-03 -.578E-04 0.503E-04
-.188E+02 -.435E+02 -.783E+02 0.221E+02 0.478E+02 0.831E+02 -.337E+01 -.424E+01 -.472E+01 -.993E-04 -.104E-03 -.108E-03
-.433E+02 -.379E+02 0.678E+02 0.482E+02 0.400E+02 -.726E+02 -.494E+01 -.210E+01 0.480E+01 0.152E-03 0.567E-04 -.158E-03
-.970E+00 -.544E+02 -.595E+02 0.204E+01 0.576E+02 0.659E+02 -.110E+01 -.321E+01 -.635E+01 0.966E-05 0.854E-04 0.216E-03
-.203E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.569E+00 -.861E-01 -.523E+01 -.210E-05 0.155E-04 0.201E-04
-.936E+02 0.161E+02 -.772E+01 0.985E+02 -.179E+02 0.688E+01 -.490E+01 0.180E+01 0.848E+00 0.829E-05 -.864E-05 -.147E-04
-.367E+02 -.622E+02 0.749E+02 0.398E+02 0.690E+02 -.778E+02 -.306E+01 -.681E+01 0.293E+01 0.305E-04 0.117E-04 -.322E-04
0.146E+02 -.442E+01 -.813E+02 -.147E+02 0.346E+01 0.866E+02 0.654E-01 0.961E+00 -.529E+01 -.169E-04 0.227E-04 0.515E-04
0.417E+02 0.255E+02 0.526E+01 -.449E+02 -.292E+02 -.759E+01 0.318E+01 0.373E+01 0.235E+01 0.211E-05 -.261E-04 0.149E-04
0.408E+02 -.649E+02 -.989E+01 -.430E+02 0.698E+02 0.905E+01 0.218E+01 -.480E+01 0.838E+00 -.788E-05 0.395E-04 0.262E-04
0.112E+02 -.818E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.176E+00 -.493E+01 0.213E+01 -.883E-06 -.381E-04 0.285E-04
0.429E+01 -.354E+02 -.734E+02 -.405E+01 0.359E+02 0.787E+02 -.225E+00 -.561E+00 -.532E+01 -.467E-05 -.503E-05 0.221E-04
0.621E+02 -.147E+02 -.421E+00 -.668E+02 0.124E+02 -.677E+00 0.474E+01 0.232E+01 0.109E+01 0.168E-04 0.639E-05 0.256E-04
-.344E+02 -.891E+02 0.868E+02 0.364E+02 0.954E+02 -.919E+02 -.194E+01 -.630E+01 0.505E+01 -.826E-06 -.377E-04 -.161E-04
-.370E+02 -.902E+02 -.711E+02 0.373E+02 0.963E+02 0.768E+02 -.325E+00 -.604E+01 -.569E+01 -.998E-05 -.331E-04 0.472E-05
-.463E+02 0.150E+02 0.512E+02 0.470E+02 -.152E+02 -.541E+02 -.713E+00 0.158E+00 0.297E+01 0.754E-05 -.587E-04 -.697E-05
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.265E+02 0.209E+02 -.244E+01 0.843E+00 -.170E+01 0.262E-04 -.369E-04 -.912E-04
0.374E+02 0.436E+02 -.226E+00 -.401E+02 -.449E+02 0.122E+01 0.264E+01 0.133E+01 -.981E+00 0.617E-04 -.240E-04 -.499E-04
0.704E+01 0.127E+01 0.521E+02 -.757E+01 0.503E+00 -.546E+02 0.541E+00 -.178E+01 0.248E+01 0.460E-04 -.803E-04 0.342E-04
0.375E+02 -.273E+01 -.276E+02 -.398E+02 0.472E+01 0.278E+02 0.232E+01 -.200E+01 -.213E+00 -.564E-04 0.275E-05 -.667E-04
0.185E+02 0.570E+02 -.249E+02 -.195E+02 -.598E+02 0.253E+02 0.108E+01 0.284E+01 -.395E+00 -.209E-04 -.494E-04 -.113E-03
-.282E+02 -.573E+02 -.553E+02 0.294E+02 0.638E+02 0.569E+02 -.131E+01 -.670E+01 -.168E+01 0.847E-04 0.426E-03 0.495E-04
-.752E+02 0.564E+02 -.452E+02 0.804E+02 -.602E+02 0.466E+02 -.552E+01 0.397E+01 -.150E+01 0.359E-03 -.255E-03 0.784E-05
-.702E+02 0.113E+02 0.649E+02 0.754E+02 -.974E+01 -.698E+02 -.517E+01 -.157E+01 0.481E+01 -.218E-03 -.519E-04 0.231E-03
-.349E+02 0.834E+02 -.331E+02 0.369E+02 -.890E+02 0.375E+02 -.195E+01 0.546E+01 -.436E+01 -.857E-04 0.262E-03 -.193E-03
-----------------------------------------------------------------------------------------------
0.393E+02 -.589E+02 -.318E+02 0.135E-12 -.426E-13 0.142E-13 -.393E+02 0.588E+02 0.318E+02 0.523E-03 -.298E-02 -.162E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23414 10.56464 4.71038 -0.000198 -0.006932 -0.003715
7.78884 7.95895 3.98223 -0.008749 -0.013806 -0.001690
3.88438 9.14086 3.22963 -0.005503 0.001443 -0.003308
19.58037 12.75626 7.47765 0.027224 -0.003137 0.003956
16.69231 11.59974 7.51585 0.016962 -0.030068 0.003845
18.07667 15.49562 7.47556 0.002038 -0.002358 -0.007770
7.84867 9.82169 4.08344 0.065956 0.011945 0.026744
4.83368 10.73328 3.49582 -0.001179 0.001396 0.011226
10.59437 10.81138 5.22878 0.025960 -0.025145 -0.027600
13.26169 9.51430 5.22536 0.005813 -0.001288 0.043218
11.02475 8.46501 7.09285 -0.003341 0.030939 -0.003864
18.39782 11.47850 6.76582 -0.023781 0.049641 -0.032236
19.50689 14.48757 6.80448 -0.022279 0.003625 -0.019609
19.30007 8.42523 6.71026 -0.000867 -0.032151 -0.064372
17.35165 6.39636 5.65262 -0.007963 -0.018195 -0.104392
17.19687 7.31182 8.57539 -0.121167 -0.102337 -0.125725
8.22306 10.47277 2.61080 -0.000540 0.005010 -0.013055
9.05298 10.23052 5.14468 -0.094252 -0.020258 -0.035297
5.56775 11.25140 2.08193 -0.007424 0.005291 -0.002770
3.77536 11.95499 3.90656 -0.005782 0.009319 -0.001153
18.30641 11.64565 5.12004 0.009197 0.005592 0.042690
18.99139 9.98525 7.12463 0.009313 -0.033376 0.014053
19.38880 14.26732 5.14642 -0.010785 0.003205 0.017069
20.93247 15.31685 7.04080 0.026112 0.028518 0.013994
11.63553 9.55134 5.85187 -0.021530 -0.012996 0.005760
10.14833 9.22003 8.37447 -0.009667 -0.014960 -0.033012
13.90535 11.11504 5.30667 0.022060 0.016656 -0.001072
17.93901 7.37937 6.97775 0.016531 0.053769 0.059402
18.24920 7.68738 9.87090 0.524300 0.131465 0.352135
18.39768 5.13848 5.08524 -0.149263 0.145278 0.002722
5.88445 9.99328 5.58746 0.003213 0.006909 0.004744
6.47024 11.58194 5.07031 -0.001398 0.000845 0.002033
7.46256 10.88922 2.15293 0.006308 -0.016565 0.010611
7.63321 7.49650 4.96794 -0.008081 -0.001489 0.014414
8.73980 7.57749 3.58067 0.003317 -0.003581 -0.004735
6.98563 7.62029 3.31007 -0.001496 -0.005170 0.000857
3.08930 9.26733 2.47844 0.006334 -0.000893 0.003614
3.41657 8.78829 4.16266 0.000085 0.003600 -0.005863
4.55441 8.34250 2.87629 -0.005628 -0.001586 -0.001761
5.01008 11.71388 1.43652 -0.000200 0.004646 -0.006266
2.92197 11.70664 4.29276 -0.001089 -0.003804 0.000188
11.08781 11.21208 3.88260 0.006954 0.010515 -0.010813
10.55934 11.98616 6.14439 -0.004488 0.021120 0.025902
13.98878 8.47325 6.01936 0.001666 0.003712 -0.014096
13.32735 9.16136 3.77762 -0.018601 -0.024784 -0.034437
10.08197 7.48334 6.48639 -0.010991 -0.013139 -0.003296
12.20960 7.78009 7.67893 0.005267 -0.004947 0.009069
9.20036 9.55062 8.20646 0.008189 -0.010088 -0.002431
10.62672 9.83227 9.03109 0.010062 0.011890 0.013665
14.61351 11.40488 4.63543 0.005426 -0.005880 -0.032215
14.07095 11.55928 6.20685 -0.024899 0.008402 0.009288
19.45303 12.78355 8.57339 0.015070 0.009732 0.004816
20.60312 12.38417 7.29058 0.017257 0.004446 0.005159
18.68713 12.48589 4.78664 -0.011081 -0.013254 0.014060
16.69004 11.40831 8.59923 0.028808 0.006049 -0.003330
16.04777 10.84754 7.03832 -0.040652 -0.013526 0.019377
16.24945 12.59166 7.34014 -0.013478 0.016051 -0.001052
18.05240 16.50413 7.03433 0.002713 0.000237 0.002058
18.13769 15.60687 8.57007 0.009853 -0.000160 -0.013744
17.11362 15.01314 7.24955 0.006949 -0.003331 -0.003502
19.61676 15.01836 4.57595 0.004050 0.000213 0.002337
20.94140 16.01699 7.71083 0.001917 0.003064 0.001526
19.64327 8.32332 5.25609 0.000127 0.002306 0.036636
20.47596 8.01741 7.53056 0.004597 -0.007501 0.009661
16.09721 5.75983 6.14428 -0.006851 -0.007547 0.008763
17.10507 7.25435 4.45808 0.005142 -0.010574 0.016607
16.07729 8.29655 8.67519 0.010627 -0.016617 -0.019427
16.68508 5.91832 8.75319 0.016747 0.047129 -0.018676
18.44919 8.66401 10.10328 -0.084849 -0.261953 -0.078697
19.06886 7.10597 10.07946 -0.319595 0.189869 -0.097756
19.13369 5.36322 4.42284 0.064856 0.006784 -0.055498
18.68118 4.38419 5.70105 0.050644 -0.117216 0.076034
-----------------------------------------------------------------------------------
total drift: 0.027629 -0.042795 0.006932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4977155403 eV
energy without entropy= -383.5480278169 energy(sigma->0) = -383.51448630
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.673 1.507 0.017 2.196
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.333 1.958
8 0.672 0.958 0.318 1.949
9 0.678 0.962 0.267 1.907
10 0.679 0.985 0.239 1.902
11 0.679 0.981 0.234 1.894
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.274 1.913
15 0.679 0.981 0.236 1.896
16 0.680 0.981 0.239 1.900
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.965 2.234 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.236 0.014 3.211
30 0.965 2.234 0.014 3.212
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 0.152 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 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
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 0.151 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 0.159 0.004 0.000 0.163
70 0.159 0.004 0.000 0.163
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 728.581
User time (sec): 654.229
System time (sec): 74.352
Elapsed time (sec): 730.560
Maximum memory used (kb): 1303760.
Average memory used (kb): N/A
Minor page faults: 474423
Major page faults: 0
Voluntary context switches: 13530