iterations/neb0_image05_iter53_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 09:11:17
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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.265 0.397 0.275- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.135 0.456 0.225- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.650 0.640 0.489- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.555 0.582 0.502- 56 1.09 55 1.09 57 1.11 12 1.85
6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.268 0.490 0.282- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.167 0.535 0.242- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.446 0.474 0.352- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.482- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.610 0.576 0.445- 22 1.65 21 1.65 5 1.85 4 1.86
13 0.645 0.726 0.444- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.367- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.567 0.366 0.562- 68 1.49 67 1.49 29 1.75 28 1.76
17 0.280 0.522 0.183- 33 0.98 7 1.66
18 0.307 0.511 0.353- 7 1.65 9 1.65
19 0.191 0.562 0.148- 40 0.97 8 1.67
20 0.132 0.596 0.271- 41 0.97 8 1.67
21 0.603 0.584 0.336- 54 0.98 12 1.65
22 0.629 0.500 0.466- 14 1.64 12 1.65
23 0.640 0.715 0.333- 61 0.97 13 1.68
24 0.692 0.768 0.459- 62 0.97 13 1.67
25 0.392 0.475 0.399- 10 1.74 9 1.75 11 1.75
26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73
27 0.461 0.557 0.348- 50 1.02 51 1.02 10 1.73
28 0.592 0.370 0.456- 14 1.74 15 1.76 16 1.76
29 0.604 0.386 0.649- 70 0.99 69 0.99 16 1.75
30 0.607 0.258 0.329- 71 1.03 72 1.03 15 1.72
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.373 0.341- 2 1.10
35 0.297 0.377 0.248- 2 1.10
36 0.239 0.380 0.230- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.201- 3 1.10
40 0.172 0.585 0.105- 19 0.97
41 0.103 0.583 0.296- 20 0.97
42 0.375 0.559 0.268- 9 1.48
43 0.358 0.598 0.419- 9 1.49
44 0.472 0.426 0.408- 10 1.50
45 0.449 0.451 0.257- 10 1.49
46 0.342 0.372 0.443- 11 1.49
47 0.413 0.388 0.521- 11 1.49
48 0.312 0.477 0.557- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.490 0.567 0.315- 27 1.02
51 0.463 0.579 0.409- 27 1.02
52 0.644 0.641 0.562- 4 1.10
53 0.684 0.623 0.477- 4 1.10
54 0.616 0.625 0.311- 21 0.98
55 0.556 0.576 0.575- 5 1.09
56 0.538 0.539 0.473- 5 1.09
57 0.538 0.629 0.485- 5 1.11
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.562- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.295- 23 0.97
62 0.692 0.802 0.504- 24 0.97
63 0.649 0.417 0.341- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.400- 15 1.49
66 0.564 0.364 0.288- 15 1.49
67 0.530 0.416 0.570- 16 1.49
68 0.550 0.297 0.574- 16 1.49
69 0.609 0.434 0.664- 29 0.99
70 0.629 0.357 0.662- 29 0.99
71 0.632 0.269 0.285- 30 1.03
72 0.617 0.219 0.370- 30 1.03
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)
0.213640840 0.527212930 0.323093360
0.265479350 0.396679080 0.275108520
0.135427330 0.455755910 0.224758820
0.649602390 0.639776520 0.488956760
0.555425430 0.581658140 0.502128990
0.596877870 0.775902540 0.488806860
0.267506290 0.489930210 0.281794920
0.166972380 0.535445500 0.242410370
0.358565450 0.539614150 0.357755360
0.445535910 0.473576860 0.352043310
0.373035120 0.421838270 0.482397450
0.609894110 0.576233600 0.444947550
0.644887190 0.726065850 0.443752230
0.637785860 0.422126640 0.437897570
0.572562790 0.320844160 0.367012780
0.567158920 0.366321710 0.561650170
0.279971070 0.521702510 0.183004810
0.306877630 0.511071730 0.352885730
0.191191180 0.561903090 0.148215180
0.131535630 0.596055280 0.270586680
0.602553500 0.584392150 0.336368270
0.628540120 0.500377600 0.465754580
0.640100500 0.714763150 0.333448950
0.692275750 0.768252480 0.458809360
0.392489840 0.475471820 0.398533400
0.343987780 0.459792770 0.568048170
0.461484260 0.556908980 0.348383730
0.592225700 0.370313180 0.455638410
0.603609460 0.385872030 0.649286920
0.606823350 0.258127370 0.328978700
0.202089320 0.498738780 0.381669830
0.221692630 0.578022280 0.347046470
0.254882470 0.543197680 0.152756720
0.260207940 0.373424650 0.340726730
0.297168030 0.377482060 0.248315890
0.238715400 0.379957780 0.230214960
0.108933250 0.462289940 0.174793390
0.119807710 0.438372490 0.287030270
0.157589230 0.415612810 0.201244880
0.172452240 0.584873190 0.105194220
0.103146290 0.583356530 0.296341500
0.374835040 0.559362040 0.268254020
0.357880280 0.598126710 0.419413040
0.472205220 0.426281210 0.407829580
0.448575790 0.451227530 0.257222650
0.341607620 0.372347540 0.442643050
0.412835820 0.387952090 0.521299110
0.312451980 0.476521090 0.556695730
0.359895320 0.490778160 0.611692190
0.490271340 0.566581670 0.315160100
0.463110280 0.579461390 0.409332580
0.643977340 0.640746340 0.561725310
0.683968360 0.622552800 0.477252320
0.616053690 0.624606910 0.310704650
0.555585250 0.575797830 0.574587340
0.537764030 0.539304880 0.472659650
0.537766200 0.628555690 0.484745280
0.595970710 0.826369660 0.459367570
0.598862570 0.781621870 0.561793690
0.564707170 0.751867910 0.473762310
0.648026200 0.751842230 0.294909410
0.692471500 0.802452350 0.504423780
0.648978170 0.417316490 0.340966940
0.676978990 0.401836330 0.492713280
0.530768600 0.289084280 0.400462420
0.564390230 0.363892220 0.287841700
0.530017840 0.415645590 0.569720540
0.550398020 0.296980250 0.573813340
0.608775440 0.433584140 0.663987440
0.629308870 0.356712110 0.662215450
0.631894630 0.269095630 0.284832400
0.616637800 0.219483560 0.369988510
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)
0.21364084 0.52721293 0.32309336
0.26547935 0.39667908 0.27510852
0.13542733 0.45575591 0.22475882
0.64960239 0.63977652 0.48895676
0.55542543 0.58165814 0.50212899
0.59687787 0.77590254 0.48880686
0.26750629 0.48993021 0.28179492
0.16697238 0.53544550 0.24241037
0.35856545 0.53961415 0.35775536
0.44553591 0.47357686 0.35204331
0.37303512 0.42183827 0.48239745
0.60989411 0.57623360 0.44494755
0.64488719 0.72606585 0.44375223
0.63778586 0.42212664 0.43789757
0.57256279 0.32084416 0.36701278
0.56715892 0.36632171 0.56165017
0.27997107 0.52170251 0.18300481
0.30687763 0.51107173 0.35288573
0.19119118 0.56190309 0.14821518
0.13153563 0.59605528 0.27058668
0.60255350 0.58439215 0.33636827
0.62854012 0.50037760 0.46575458
0.64010050 0.71476315 0.33344895
0.69227575 0.76825248 0.45880936
0.39248984 0.47547182 0.39853340
0.34398778 0.45979277 0.56804817
0.46148426 0.55690898 0.34838373
0.59222570 0.37031318 0.45563841
0.60360946 0.38587203 0.64928692
0.60682335 0.25812737 0.32897870
0.20208932 0.49873878 0.38166983
0.22169263 0.57802228 0.34704647
0.25488247 0.54319768 0.15275672
0.26020794 0.37342465 0.34072673
0.29716803 0.37748206 0.24831589
0.23871540 0.37995778 0.23021496
0.10893325 0.46228994 0.17479339
0.11980771 0.43837249 0.28703027
0.15758923 0.41561281 0.20124488
0.17245224 0.58487319 0.10519422
0.10314629 0.58335653 0.29634150
0.37483504 0.55936204 0.26825402
0.35788028 0.59812671 0.41941304
0.47220522 0.42628121 0.40782958
0.44857579 0.45122753 0.25722265
0.34160762 0.37234754 0.44264305
0.41283582 0.38795209 0.52129911
0.31245198 0.47652109 0.55669573
0.35989532 0.49077816 0.61169219
0.49027134 0.56658167 0.31516010
0.46311028 0.57946139 0.40933258
0.64397734 0.64074634 0.56172531
0.68396836 0.62255280 0.47725232
0.61605369 0.62460691 0.31070465
0.55558525 0.57579783 0.57458734
0.53776403 0.53930488 0.47265965
0.53776620 0.62855569 0.48474528
0.59597071 0.82636966 0.45936757
0.59886257 0.78162187 0.56179369
0.56470717 0.75186791 0.47376231
0.64802620 0.75184223 0.29490941
0.69247150 0.80245235 0.50442378
0.64897817 0.41731649 0.34096694
0.67697899 0.40183633 0.49271328
0.53076860 0.28908428 0.40046242
0.56439023 0.36389222 0.28784170
0.53001784 0.41564559 0.56972054
0.55039802 0.29698025 0.57381334
0.60877544 0.43358414 0.66398744
0.62930887 0.35671211 0.66221545
0.63189463 0.26909563 0.28483240
0.61663780 0.21948356 0.36998851
position of ions in cartesian coordinates (Angst):
6.40922520 10.54425860 4.84640040
7.96438050 7.93358160 4.12662780
4.06281990 9.11511820 3.37138230
19.48807170 12.79553040 7.33435140
16.66276290 11.63316280 7.53193485
17.90633610 15.51805080 7.33210290
8.02518870 9.79860420 4.22692380
5.00917140 10.70891000 3.63615555
10.75696350 10.79228300 5.36633040
13.36607730 9.47153720 5.28064965
11.19105360 8.43676540 7.23596175
18.29682330 11.52467200 6.67421325
19.34661570 14.52131700 6.65628345
19.13357580 8.44253280 6.56846355
17.17688370 6.41688320 5.50519170
17.01476760 7.32643420 8.42475255
8.39913210 10.43405020 2.74507215
9.20632890 10.22143460 5.29328595
5.73573540 11.23806180 2.22322770
3.94606890 11.92110560 4.05880020
18.07660500 11.68784300 5.04552405
18.85620360 10.00755200 6.98631870
19.20301500 14.29526300 5.00173425
20.76827250 15.36504960 6.88214040
11.77469520 9.50943640 5.97800100
10.31963340 9.19585540 8.52072255
13.84452780 11.13817960 5.22575595
17.76677100 7.40626360 6.83457615
18.10828380 7.71744060 9.73930380
18.20470050 5.16254740 4.93468050
6.06267960 9.97477560 5.72504745
6.65077890 11.56044560 5.20569705
7.64647410 10.86395360 2.29135080
7.80623820 7.46849300 5.11090095
8.91504090 7.54964120 3.72473835
7.16146200 7.59915560 3.45322440
3.26799750 9.24579880 2.62190085
3.59423130 8.76744980 4.30545405
4.72767690 8.31225620 3.01867320
5.17356720 11.69746380 1.57791330
3.09438870 11.66713060 4.44512250
11.24505120 11.18724080 4.02381030
10.73640840 11.96253420 6.29119560
14.16615660 8.52562420 6.11744370
13.45727370 9.02455060 3.85833975
10.24822860 7.44695080 6.63964575
12.38507460 7.75904180 7.81948665
9.37355940 9.53042180 8.35043595
10.79685960 9.81556320 9.17538285
14.70814020 11.33163340 4.72740150
13.89330840 11.58922780 6.13998870
19.31932020 12.81492680 8.42587965
20.51905080 12.45105600 7.15878480
18.48161070 12.49213820 4.66056975
16.66755750 11.51595660 8.61881010
16.13292090 10.78609760 7.08989475
16.13298600 12.57111380 7.27117920
17.87912130 16.52739320 6.89051355
17.96587710 15.63243740 8.42690535
16.94121510 15.03735820 7.10643465
19.44078600 15.03684460 4.42364115
20.77414500 16.04904700 7.56635670
19.46934510 8.34632980 5.11450410
20.30936970 8.03672660 7.39069920
15.92305800 5.78168560 6.00693630
16.93170690 7.27784440 4.31762550
15.90053520 8.31291180 8.54580810
16.51194060 5.93960500 8.60720010
18.26326320 8.67168280 9.95981160
18.87926610 7.13424220 9.93323175
18.95683890 5.38191260 4.27248600
18.49913400 4.38967120 5.54982765
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2383
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) : 0.1449957E+04 (-0.4422470E+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 = 14604.34272594
-Hartree energ DENC = -20119.64234705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06703926
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02719570
eigenvalues EBANDS = -1104.68757510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.95699094 eV
energy without entropy = 1449.92979523 energy(sigma->0) = 1449.94792570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218564E+04 (-0.1141656E+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 = 14604.34272594
-Hartree energ DENC = -20119.64234705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06703926
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06154721
eigenvalues EBANDS = -2323.28617570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.39274184 eV
energy without entropy = 231.33119463 energy(sigma->0) = 231.37222610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5932044E+03 (-0.5899942E+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 = 14604.34272594
-Hartree energ DENC = -20119.64234705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06703926
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02014021
eigenvalues EBANDS = -2916.44912464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.81161410 eV
energy without entropy = -361.83175431 energy(sigma->0) = -361.81832751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7147934E+02 (-0.7122928E+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 = 14604.34272594
-Hartree energ DENC = -20119.64234705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06703926
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03697641
eigenvalues EBANDS = -2987.94529876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.29095202 eV
energy without entropy = -433.32792843 energy(sigma->0) = -433.30327749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1651406E+01 (-0.1648538E+01)
number of electron 184.0000116 magnetization
augmentation part 8.2871830 magnetization
Broyden mixing:
rms(total) = 0.42681E+01 rms(broyden)= 0.42657E+01
rms(prec ) = 0.44282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20119.64234705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06703926
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03765375
eigenvalues EBANDS = -2989.59738166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94235758 eV
energy without entropy = -434.98001133 energy(sigma->0) = -434.95490883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4605885E+02 (-0.1480669E+02)
number of electron 184.0000100 magnetization
augmentation part 6.3932261 magnetization
Broyden mixing:
rms(total) = 0.20858E+01 rms(broyden)= 0.20850E+01
rms(prec ) = 0.21241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20548.61675875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39481624
PAW double counting = 10135.11372979 -9989.63120603
entropy T*S EENTRO = 0.04231225
eigenvalues EBANDS = -2534.77083626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88351121 eV
energy without entropy = -388.92582346 energy(sigma->0) = -388.89761530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472495E+01 (-0.1346508E+01)
number of electron 184.0000100 magnetization
augmentation part 6.0997021 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10409E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
1.2863 1.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20691.82310462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.62199902
PAW double counting = 15055.98031105 -14911.22638662
entropy T*S EENTRO = 0.02684614
eigenvalues EBANDS = -2395.57511238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41101587 eV
energy without entropy = -385.43786202 energy(sigma->0) = -385.41996459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1442490E+01 (-0.2409589E+00)
number of electron 184.0000101 magnetization
augmentation part 6.1945664 magnetization
Broyden mixing:
rms(total) = 0.43664E+00 rms(broyden)= 0.43658E+00
rms(prec ) = 0.45579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2608 1.0721 1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20765.00691783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.59290345
PAW double counting = 17273.38100630 -17128.84010060
entropy T*S EENTRO = 0.02688549
eigenvalues EBANDS = -2324.70673438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96852603 eV
energy without entropy = -383.99541152 energy(sigma->0) = -383.97748786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5658219E+00 (-0.1143966E+00)
number of electron 184.0000100 magnetization
augmentation part 6.1692345 magnetization
Broyden mixing:
rms(total) = 0.12661E+00 rms(broyden)= 0.12647E+00
rms(prec ) = 0.14651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.2890 1.1168 0.9545 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20847.77252085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72058755
PAW double counting = 18955.93984907 -18811.70238447
entropy T*S EENTRO = 0.03069002
eigenvalues EBANDS = -2245.20335694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40270409 eV
energy without entropy = -383.43339411 energy(sigma->0) = -383.41293410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5710960E-01 (-0.4541886E-01)
number of electron 184.0000100 magnetization
augmentation part 6.1586222 magnetization
Broyden mixing:
rms(total) = 0.97085E-01 rms(broyden)= 0.96897E-01
rms(prec ) = 0.11365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
2.3097 1.1466 0.9541 0.7927 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20866.67752969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22496528
PAW double counting = 19036.38072913 -18892.11430437
entropy T*S EENTRO = 0.03689584
eigenvalues EBANDS = -2226.78078224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34559450 eV
energy without entropy = -383.38249034 energy(sigma->0) = -383.35789311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3995370E-01 (-0.7964466E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1553904 magnetization
Broyden mixing:
rms(total) = 0.76651E-01 rms(broyden)= 0.76541E-01
rms(prec ) = 0.92916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
2.2500 1.1074 1.1074 1.3211 0.9218 0.4734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20875.91191739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43159741
PAW double counting = 19060.59230805 -18916.30161258
entropy T*S EENTRO = 0.05100666
eigenvalues EBANDS = -2217.75145448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30564079 eV
energy without entropy = -383.35664745 energy(sigma->0) = -383.32264301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9651081E-02 (-0.7497738E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1564993 magnetization
Broyden mixing:
rms(total) = 0.12003E+00 rms(broyden)= 0.11970E+00
rms(prec ) = 0.13520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
2.0088 2.0088 1.0762 1.0762 0.6947 0.6947 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20891.13117011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66063118
PAW double counting = 19040.90417015 -18896.55707380
entropy T*S EENTRO = 0.05348491
eigenvalues EBANDS = -2202.81046359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29598971 eV
energy without entropy = -383.34947462 energy(sigma->0) = -383.31381802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1971112E-01 (-0.2354646E-01)
number of electron 184.0000101 magnetization
augmentation part 6.1569123 magnetization
Broyden mixing:
rms(total) = 0.72564E-01 rms(broyden)= 0.72157E-01
rms(prec ) = 0.85370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
2.1613 2.1613 1.0839 1.0839 0.7751 0.7751 0.3179 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20900.81821259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81952506
PAW double counting = 19029.64890061 -18885.27538767
entropy T*S EENTRO = 0.05568270
eigenvalues EBANDS = -2193.29121823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27627859 eV
energy without entropy = -383.33196129 energy(sigma->0) = -383.29483949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1248703E-01 (-0.1417214E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1531854 magnetization
Broyden mixing:
rms(total) = 0.38539E-01 rms(broyden)= 0.38505E-01
rms(prec ) = 0.50048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.5815 2.5815 1.0546 1.0546 0.9560 0.9560 0.5574 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20909.44747827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96622968
PAW double counting = 19025.41249782 -18881.02169427
entropy T*S EENTRO = 0.05095238
eigenvalues EBANDS = -2184.80873043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26379156 eV
energy without entropy = -383.31474394 energy(sigma->0) = -383.28077569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3874850E-02 (-0.2095844E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1489884 magnetization
Broyden mixing:
rms(total) = 0.39818E-01 rms(broyden)= 0.39651E-01
rms(prec ) = 0.47413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
2.7004 2.7004 1.1423 1.1423 0.9765 0.9009 0.9009 0.3915 0.3915 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20928.52375305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26471576
PAW double counting = 19015.19342079 -18870.77230335
entropy T*S EENTRO = 0.04899621
eigenvalues EBANDS = -2166.05542461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25991671 eV
energy without entropy = -383.30891292 energy(sigma->0) = -383.27624878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2885861E-02 (-0.1335412E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1490750 magnetization
Broyden mixing:
rms(total) = 0.24585E-01 rms(broyden)= 0.24548E-01
rms(prec ) = 0.30385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
3.2045 2.5298 1.1546 1.1546 0.9307 0.9307 0.8773 0.8773 0.4081 0.4081
0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20934.89658738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32091111
PAW double counting = 18999.81968250 -18855.38991786
entropy T*S EENTRO = 0.04937480
eigenvalues EBANDS = -2159.75069729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26280257 eV
energy without entropy = -383.31217738 energy(sigma->0) = -383.27926084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6367254E-02 (-0.3290597E-03)
number of electron 184.0000100 magnetization
augmentation part 6.1486036 magnetization
Broyden mixing:
rms(total) = 0.11460E-01 rms(broyden)= 0.11399E-01
rms(prec ) = 0.16553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
3.6342 2.5029 1.3723 1.3723 0.8845 0.8845 0.9778 0.9778 0.9358 0.4060
0.4060 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20942.30275131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38625382
PAW double counting = 18986.07570499 -18841.63814618
entropy T*S EENTRO = 0.04981490
eigenvalues EBANDS = -2152.42447757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26916983 eV
energy without entropy = -383.31898472 energy(sigma->0) = -383.28577479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1156852E-01 (-0.2837780E-03)
number of electron 184.0000100 magnetization
augmentation part 6.1486110 magnetization
Broyden mixing:
rms(total) = 0.12542E-01 rms(broyden)= 0.12506E-01
rms(prec ) = 0.15415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
4.2625 2.4820 2.0764 1.2319 1.1280 1.1280 0.9845 0.9845 0.7518 0.7518
0.4055 0.4055 0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20950.63988534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44255872
PAW double counting = 18974.81874527 -18830.37763943
entropy T*S EENTRO = 0.05055815
eigenvalues EBANDS = -2144.15950725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28073834 eV
energy without entropy = -383.33129650 energy(sigma->0) = -383.29759106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9519546E-02 (-0.2257734E-03)
number of electron 184.0000100 magnetization
augmentation part 6.1478988 magnetization
Broyden mixing:
rms(total) = 0.90192E-02 rms(broyden)= 0.89819E-02
rms(prec ) = 0.10652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
5.2390 2.4447 2.4447 1.0903 1.0903 0.8958 0.8958 0.9538 0.9538 0.9380
0.9380 0.4049 0.4049 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20956.15516730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47079831
PAW double counting = 18971.67871893 -18827.23722152
entropy T*S EENTRO = 0.04972893
eigenvalues EBANDS = -2138.68154678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29025789 eV
energy without entropy = -383.33998682 energy(sigma->0) = -383.30683420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4673802E-02 (-0.8287693E-04)
number of electron 184.0000100 magnetization
augmentation part 6.1483233 magnetization
Broyden mixing:
rms(total) = 0.61744E-02 rms(broyden)= 0.61586E-02
rms(prec ) = 0.73038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
5.6241 2.5570 2.5570 1.3187 1.3187 1.0575 1.0126 1.0126 0.8909 0.8909
0.7669 0.7669 0.4050 0.4050 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20958.53743232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47807967
PAW double counting = 18970.99795540 -18826.55466174
entropy T*S EENTRO = 0.05019161
eigenvalues EBANDS = -2136.31349584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29493169 eV
energy without entropy = -383.34512330 energy(sigma->0) = -383.31166223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6570031E-02 (-0.3599556E-04)
number of electron 184.0000100 magnetization
augmentation part 6.1480249 magnetization
Broyden mixing:
rms(total) = 0.31296E-02 rms(broyden)= 0.31240E-02
rms(prec ) = 0.39205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
6.5662 3.1071 2.3466 1.9803 1.2498 1.2498 0.8946 0.8946 0.9667 0.9667
0.7923 0.7923 0.7815 0.4050 0.4050 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20959.92526305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47523076
PAW double counting = 18976.49079821 -18832.04819497
entropy T*S EENTRO = 0.05001886
eigenvalues EBANDS = -2134.92852307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30150172 eV
energy without entropy = -383.35152058 energy(sigma->0) = -383.31817468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5642520E-02 (-0.3563618E-04)
number of electron 184.0000100 magnetization
augmentation part 6.1477020 magnetization
Broyden mixing:
rms(total) = 0.23106E-02 rms(broyden)= 0.23000E-02
rms(prec ) = 0.27507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
7.0276 3.2877 2.3053 1.9313 1.2933 1.2933 1.0690 1.0690 0.8814 0.8814
0.8892 0.8892 0.7482 0.7482 0.4050 0.4050 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20960.94786186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46761412
PAW double counting = 18980.82248743 -18836.37925678
entropy T*S EENTRO = 0.04980018
eigenvalues EBANDS = -2133.90435886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30714424 eV
energy without entropy = -383.35694442 energy(sigma->0) = -383.32374430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1636527E-02 (-0.5672916E-05)
number of electron 184.0000100 magnetization
augmentation part 6.1478649 magnetization
Broyden mixing:
rms(total) = 0.21240E-02 rms(broyden)= 0.21216E-02
rms(prec ) = 0.24712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
7.3766 3.5228 2.2814 1.8224 1.8224 1.4381 1.0767 1.0767 0.9767 0.9767
0.8583 0.8583 0.7557 0.7557 0.7452 0.4050 0.4050 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20961.16932613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46425073
PAW double counting = 18980.39657081 -18835.95279964
entropy T*S EENTRO = 0.04981035
eigenvalues EBANDS = -2133.68171843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30878077 eV
energy without entropy = -383.35859112 energy(sigma->0) = -383.32538422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.2096110E-02 (-0.9524718E-05)
number of electron 184.0000100 magnetization
augmentation part 6.1478880 magnetization
Broyden mixing:
rms(total) = 0.13945E-02 rms(broyden)= 0.13923E-02
rms(prec ) = 0.16282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
7.8189 4.2408 2.5145 2.5145 1.4277 1.4277 1.1084 1.1084 1.0153 1.0153
0.8830 0.8830 0.8560 0.8560 0.7241 0.7241 0.4050 0.4050 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20961.32645674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46043956
PAW double counting = 18980.87873311 -18836.43490026
entropy T*S EENTRO = 0.04982680
eigenvalues EBANDS = -2133.52295089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31087688 eV
energy without entropy = -383.36070368 energy(sigma->0) = -383.32748581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1039197E-02 (-0.6194796E-05)
number of electron 184.0000100 magnetization
augmentation part 6.1478679 magnetization
Broyden mixing:
rms(total) = 0.83419E-03 rms(broyden)= 0.82801E-03
rms(prec ) = 0.95846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
7.9415 4.4299 2.5754 2.5754 1.5191 1.5191 1.1313 1.1313 1.0373 1.0373
0.8736 0.8736 0.3391 0.4050 0.4050 0.9832 0.8548 0.8548 0.7160 0.7160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20961.41513667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45886275
PAW double counting = 18981.74159158 -18837.29772775
entropy T*S EENTRO = 0.04991190
eigenvalues EBANDS = -2133.43384943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31191608 eV
energy without entropy = -383.36182798 energy(sigma->0) = -383.32855338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3456538E-03 (-0.1186363E-05)
number of electron 184.0000100 magnetization
augmentation part 6.1477981 magnetization
Broyden mixing:
rms(total) = 0.55096E-03 rms(broyden)= 0.55075E-03
rms(prec ) = 0.64244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
8.1397 4.9064 2.6357 2.6357 1.5518 1.5518 1.1589 1.1589 1.0454 1.0454
1.0933 0.8937 0.8937 0.4050 0.4050 0.3391 0.8876 0.8876 0.8198 0.7191
0.7191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20961.43451369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45845352
PAW double counting = 18981.12260652 -18836.67881843
entropy T*S EENTRO = 0.04990413
eigenvalues EBANDS = -2133.41432531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31226173 eV
energy without entropy = -383.36216586 energy(sigma->0) = -383.32889644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2158934E-03 (-0.6885036E-06)
number of electron 184.0000100 magnetization
augmentation part 6.1477982 magnetization
Broyden mixing:
rms(total) = 0.35620E-03 rms(broyden)= 0.35499E-03
rms(prec ) = 0.41703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
8.2768 5.1449 2.7178 2.5944 1.6933 1.6933 1.2300 1.2300 1.3290 1.0667
1.0667 0.8875 0.8875 0.9487 0.9487 0.4050 0.4050 0.3391 0.8388 0.8388
0.7163 0.7163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20961.45394813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45815687
PAW double counting = 18980.71516106 -18836.27139019
entropy T*S EENTRO = 0.04989400
eigenvalues EBANDS = -2133.39478277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31247762 eV
energy without entropy = -383.36237163 energy(sigma->0) = -383.32910896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1373604E-03 (-0.4294999E-06)
number of electron 184.0000100 magnetization
augmentation part 6.1477942 magnetization
Broyden mixing:
rms(total) = 0.32609E-03 rms(broyden)= 0.32524E-03
rms(prec ) = 0.37998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
8.5322 5.5985 3.0257 2.5029 1.7837 1.6854 1.6854 1.2537 1.2537 0.8840
0.8840 0.9915 0.9915 1.1184 1.1184 0.4050 0.4050 0.3391 0.8604 0.8604
0.8648 0.7142 0.7142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20961.48207976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45852170
PAW double counting = 18980.52636605 -18836.08264330
entropy T*S EENTRO = 0.04987765
eigenvalues EBANDS = -2133.36708887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31261498 eV
energy without entropy = -383.36249263 energy(sigma->0) = -383.32924087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9874777E-04 (-0.3508044E-06)
number of electron 184.0000100 magnetization
augmentation part 6.1478049 magnetization
Broyden mixing:
rms(total) = 0.14143E-03 rms(broyden)= 0.14094E-03
rms(prec ) = 0.16984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
8.5854 5.9281 3.4752 2.4898 2.4254 1.5435 1.5435 1.2493 1.2493 0.3391
0.4050 0.4050 1.2018 0.8846 0.8846 0.9941 0.9941 1.0175 1.0175 0.9815
0.8684 0.8684 0.7147 0.7147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20961.49748545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45842492
PAW double counting = 18980.32181262 -18835.87808565
entropy T*S EENTRO = 0.04989009
eigenvalues EBANDS = -2133.35170179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31271373 eV
energy without entropy = -383.36260382 energy(sigma->0) = -383.32934376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4650686E-04 (-0.1889169E-06)
number of electron 184.0000100 magnetization
augmentation part 6.1478191 magnetization
Broyden mixing:
rms(total) = 0.14512E-03 rms(broyden)= 0.14466E-03
rms(prec ) = 0.16769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
8.6687 6.2758 3.8178 2.5405 2.5405 1.8009 1.8009 1.3313 1.3313 1.2523
1.2523 1.0082 1.0082 0.8836 0.8836 0.4050 0.4050 0.3391 1.0474 0.9286
0.9286 0.8398 0.8398 0.7143 0.7143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20961.50238414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45834041
PAW double counting = 18980.16909070 -18835.72533533
entropy T*S EENTRO = 0.04989983
eigenvalues EBANDS = -2133.34680325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31276024 eV
energy without entropy = -383.36266007 energy(sigma->0) = -383.32939352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2827538E-04 (-0.1428881E-06)
number of electron 184.0000100 magnetization
augmentation part 6.1478150 magnetization
Broyden mixing:
rms(total) = 0.13154E-03 rms(broyden)= 0.13149E-03
rms(prec ) = 0.14273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7500
8.6890 6.6305 4.1903 2.7527 2.5042 1.8924 1.2673 1.2673 1.4215 1.4215
1.2515 1.2515 0.3391 0.4050 0.4050 0.8840 0.8840 1.0283 1.0283 0.9923
0.9923 0.8681 0.8525 0.8525 0.7146 0.7146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20961.51052720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45836200
PAW double counting = 18980.31370659 -18835.86997594
entropy T*S EENTRO = 0.04989695
eigenvalues EBANDS = -2133.33868245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31278851 eV
energy without entropy = -383.36268546 energy(sigma->0) = -383.32942083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8834824E-05 (-0.5424502E-07)
number of electron 184.0000100 magnetization
augmentation part 6.1478150 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14604.34272594
-Hartree energ DENC = -20961.51625053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45844385
PAW double counting = 18980.40866570 -18835.96494625
entropy T*S EENTRO = 0.04989092
eigenvalues EBANDS = -2133.33303257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31279735 eV
energy without entropy = -383.36268827 energy(sigma->0) = -383.32942766
--------------------------------------------------------------------------------------------------------
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 -57.5249 2 -57.3806 3 -57.9331 4 -57.6585 5 -57.5192
6 -58.0536 7 -93.0074 8 -93.4661 9 -93.0115 10 -92.7415
11 -92.7909 12 -93.1278 13 -93.6119 14 -93.1437 15 -92.8408
16 -92.8987 17 -79.3253 18 -79.6714 19 -80.3896 20 -80.2001
21 -79.6021 22 -79.8000 23 -80.5067 24 -80.2949 25 -71.9810
26 -72.2638 27 -72.1374 28 -71.9815 29 -72.1974 30 -72.3604
31 -41.6648 32 -41.5626 33 -43.4014 34 -41.1785 35 -41.1326
36 -41.2439 37 -41.7401 38 -41.7733 39 -41.6999 40 -44.7032
41 -44.6508 42 -39.7018 43 -39.7631 44 -39.7026 45 -39.7427
46 -39.7046 47 -39.8142 48 -42.9377 49 -42.9382 50 -42.8240
51 -42.8342 52 -41.8130 53 -41.7315 54 -43.6467 55 -41.4629
56 -41.4204 57 -41.3868 58 -41.8293 59 -41.8513 60 -41.7927
61 -44.8349 62 -44.7576 63 -39.9209 64 -39.8282 65 -39.8615
66 -39.8544 67 -39.8158 68 -39.9301 69 -43.2193 70 -43.2945
71 -42.9769 72 -42.9523
E-fermi : -5.2241 XC(G=0): -1.0290 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0681 2.00000
2 -24.9617 2.00000
3 -24.5281 2.00000
4 -24.4077 2.00000
5 -24.2117 2.00000
6 -24.0289 2.00000
7 -23.6839 2.00000
8 -23.4992 2.00000
9 -20.5633 2.00000
10 -20.5617 2.00000
11 -20.4001 2.00000
12 -20.3376 2.00000
13 -19.5955 2.00000
14 -19.5338 2.00000
15 -17.3319 2.00000
16 -17.1934 2.00000
17 -16.8617 2.00000
18 -16.6629 2.00000
19 -16.4323 2.00000
20 -16.2363 2.00000
21 -13.7250 2.00000
22 -13.5555 2.00000
23 -13.3929 2.00000
24 -13.1922 2.00000
25 -12.8150 2.00000
26 -12.7938 2.00000
27 -12.5702 2.00000
28 -12.4661 2.00000
29 -12.3238 2.00000
30 -12.0749 2.00000
31 -11.7676 2.00000
32 -11.6416 2.00000
33 -11.5627 2.00000
34 -11.3644 2.00000
35 -11.3249 2.00000
36 -11.1776 2.00000
37 -10.5555 2.00000
38 -10.5185 2.00000
39 -10.2916 2.00000
40 -10.1493 2.00000
41 -10.0384 2.00000
42 -9.8932 2.00000
43 -9.8676 2.00000
44 -9.7518 2.00000
45 -9.6993 2.00000
46 -9.6366 2.00000
47 -9.5272 2.00000
48 -9.5184 2.00000
49 -9.4313 2.00000
50 -9.3809 2.00000
51 -9.2815 2.00000
52 -9.1943 2.00000
53 -9.1021 2.00000
54 -9.0690 2.00000
55 -9.0516 2.00000
56 -8.9023 2.00000
57 -8.8189 2.00000
58 -8.6774 2.00000
59 -8.6333 2.00000
60 -8.6211 2.00000
61 -8.5070 2.00000
62 -8.4185 2.00000
63 -8.2249 2.00000
64 -8.1788 2.00000
65 -8.1423 2.00000
66 -8.0369 2.00000
67 -7.9169 2.00000
68 -7.8840 2.00000
69 -7.8749 2.00000
70 -7.7504 2.00000
71 -7.5737 2.00000
72 -7.4895 2.00000
73 -7.4635 2.00000
74 -7.3263 2.00000
75 -7.2429 2.00000
76 -7.1363 2.00000
77 -7.1064 2.00000
78 -6.9833 2.00000
79 -6.9031 2.00000
80 -6.8224 2.00000
81 -6.8148 2.00000
82 -6.6887 2.00000
83 -6.6716 2.00000
84 -6.5160 2.00000
85 -6.1236 2.00000
86 -6.0510 2.00000
87 -5.8884 2.00003
88 -5.8517 2.00008
89 -5.4569 2.06967
90 -5.4062 2.02634
91 -5.3927 2.00035
92 -5.3596 1.90352
93 -0.8351 -0.00000
94 -0.7392 -0.00000
95 -0.3937 -0.00000
96 -0.3252 -0.00000
97 -0.2042 -0.00000
98 -0.1116 -0.00000
99 -0.0277 -0.00000
100 -0.0146 -0.00000
101 0.1604 0.00000
102 0.2468 0.00000
103 0.2555 0.00000
104 0.3350 0.00000
105 0.3891 0.00000
106 0.3974 0.00000
107 0.5099 0.00000
108 0.5316 0.00000
109 0.5470 0.00000
110 0.6181 0.00000
111 0.6207 0.00000
112 0.6698 0.00000
113 0.6878 0.00000
114 0.7104 0.00000
115 0.7592 0.00000
116 0.7877 0.00000
117 0.8031 0.00000
118 0.8248 0.00000
119 0.8458 0.00000
120 0.8681 0.00000
121 0.9049 0.00000
122 0.9209 0.00000
123 0.9534 0.00000
124 1.0475 0.00000
125 1.0735 0.00000
126 1.0774 0.00000
127 1.1012 0.00000
128 1.1154 0.00000
129 1.1541 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.993 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.435 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.428
-0.004 -0.005 8.440 -0.003 0.005 -18.650 0.005 -0.010
-0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.641 0.003
0.003 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.627
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.099 0.201 -0.037 0.015 0.031 -0.006
-3.082 1.335 -0.075 -0.159 0.036 -0.008 -0.018 0.004
0.099 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.201 -0.159 -0.001 1.588 0.003 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.003 1.605 0.006 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4885.39714 4167.33815 5551.59484 638.23428 -468.47360 1281.83130
Hartree 6866.91605 6288.41658 7806.18572 556.63884 -400.48601 1253.53687
E(xc) -724.04721 -724.38824 -724.22961 0.20042 -0.28380 -0.12872
Local -13740.22468-12444.55847-15328.64678 -1191.09530 849.31715 -2540.52455
n-local -66.03973 -62.29352 -63.99839 -0.63727 0.01070 -2.29151
augment 10.86650 10.18805 9.98995 -0.28823 1.40540 0.05209
Kinetic 2746.72366 2743.24753 2724.61520 -2.55225 18.60240 7.93958
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6455231 -9.2871786 -11.7263417 0.5004797 0.0922532 0.4150608
in kB -1.3610538 -1.6533008 -2.0875199 0.0890952 0.0164229 0.0738890
external PRESSURE = -1.7006248 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.589E+02 0.183E+03 0.267E+02 -.586E+02 -.180E+03 -.264E+02 -.307E+00 -.307E+01 -.300E+00 0.748E-05 -.468E-04 -.185E-04
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0.730E+02 -.641E+02 -.109E+03 -.701E+02 0.645E+02 0.108E+03 -.316E+01 -.911E-02 0.475E+00 0.135E-04 -.265E-04 0.235E-04
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0.931E+01 -.741E+02 -.424E+02 -.816E+01 0.789E+02 0.442E+02 -.116E+01 -.485E+01 -.177E+01 -.106E-04 -.650E-05 0.152E-04
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0.499E+02 0.582E+02 0.413E+02 -.537E+02 -.599E+02 -.446E+02 0.387E+01 0.168E+01 0.329E+01 -.395E-06 -.189E-04 -.149E-04
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0.863E+02 -.194E+02 -.262E+02 -.930E+02 0.217E+02 0.251E+02 0.672E+01 -.228E+01 0.116E+01 -.950E-04 0.471E-04 -.805E-05
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-.387E+02 -.603E+02 0.792E+02 0.419E+02 0.669E+02 -.826E+02 -.326E+01 -.658E+01 0.336E+01 0.283E-04 0.330E-04 -.458E-04
0.118E+02 -.855E+01 -.841E+02 -.117E+02 0.791E+01 0.897E+02 0.433E-01 0.600E+00 -.545E+01 0.264E-05 -.529E-05 0.269E-04
0.389E+02 0.295E+02 0.131E+01 -.421E+02 -.340E+02 -.347E+01 0.266E+01 0.430E+01 0.222E+01 -.942E-05 -.127E-04 -.794E-05
0.433E+02 -.630E+02 -.810E+01 -.458E+02 0.671E+02 0.696E+01 0.251E+01 -.442E+01 0.122E+01 -.137E-04 -.158E-05 0.232E-05
0.111E+02 -.821E+02 0.140E+02 -.113E+02 0.869E+02 -.162E+02 0.196E+00 -.492E+01 0.213E+01 -.146E-05 -.574E-04 0.282E-04
0.399E+01 -.359E+02 -.733E+02 -.376E+01 0.365E+02 0.786E+02 -.215E+00 -.575E+00 -.531E+01 -.284E-05 -.221E-04 0.156E-04
0.618E+02 -.153E+02 -.201E+00 -.665E+02 0.130E+02 -.894E+00 0.474E+01 0.230E+01 0.109E+01 0.195E-04 -.129E-04 0.187E-04
-.355E+02 -.882E+02 0.879E+02 0.375E+02 0.945E+02 -.930E+02 -.203E+01 -.623E+01 0.513E+01 0.468E-05 -.267E-04 -.315E-04
-.372E+02 -.895E+02 -.725E+02 0.375E+02 0.955E+02 0.784E+02 -.297E+00 -.595E+01 -.585E+01 -.110E-04 -.491E-04 0.121E-05
-.469E+02 0.150E+02 0.518E+02 0.477E+02 -.152E+02 -.548E+02 -.702E+00 0.142E+00 0.298E+01 0.134E-04 0.635E-05 0.108E-04
-.720E+02 0.261E+02 -.190E+02 0.744E+02 -.270E+02 0.207E+02 -.244E+01 0.821E+00 -.171E+01 -.205E-04 -.498E-05 0.981E-05
0.364E+02 0.448E+02 0.283E-02 -.390E+02 -.461E+02 0.987E+00 0.262E+01 0.133E+01 -.991E+00 -.700E-05 0.185E-04 0.145E-04
0.589E+01 0.154E+01 0.530E+02 -.645E+01 0.299E+00 -.555E+02 0.541E+00 -.180E+01 0.250E+01 -.212E-05 0.180E-04 0.167E-04
0.351E+02 -.195E+01 -.291E+02 -.374E+02 0.395E+01 0.294E+02 0.232E+01 -.202E+01 -.256E+00 0.494E-04 -.147E-04 0.123E-04
0.172E+02 0.579E+02 -.254E+02 -.184E+02 -.609E+02 0.258E+02 0.109E+01 0.290E+01 -.409E+00 0.383E-04 0.383E-04 -.530E-05
-.268E+02 -.597E+02 -.561E+02 0.283E+02 0.682E+02 0.582E+02 -.112E+01 -.752E+01 -.180E+01 -.171E-04 -.107E-03 -.355E-04
-.772E+02 0.603E+02 -.457E+02 0.846E+02 -.658E+02 0.477E+02 -.615E+01 0.477E+01 -.163E+01 -.878E-04 0.703E-04 -.450E-04
-.707E+02 0.122E+02 0.641E+02 0.755E+02 -.108E+02 -.685E+02 -.507E+01 -.146E+01 0.460E+01 0.879E-04 0.618E-04 -.408E-04
-.353E+02 0.830E+02 -.315E+02 0.370E+02 -.879E+02 0.353E+02 -.190E+01 0.522E+01 -.405E+01 0.340E-04 -.327E-04 0.883E-04
-----------------------------------------------------------------------------------------------
0.337E+02 -.545E+02 -.353E+02 0.149E-12 -.512E-12 0.924E-13 -.337E+02 0.545E+02 0.353E+02 0.982E-03 -.523E-03 0.609E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40923 10.54426 4.84640 0.028357 -0.013657 -0.008753
7.96438 7.93358 4.12663 0.033002 0.005376 0.017845
4.06282 9.11512 3.37138 0.009207 -0.003428 -0.001196
19.48807 12.79553 7.33435 0.002120 0.086269 0.065052
16.66276 11.63316 7.53193 -0.226334 0.354356 -0.301628
17.90634 15.51805 7.33210 0.001252 -0.024717 0.006401
8.02519 9.79860 4.22692 -0.138209 -0.052422 -0.136806
5.00917 10.70891 3.63616 -0.000376 0.001891 0.022664
10.75696 10.79228 5.36633 -0.169332 -0.085483 -0.027575
13.36608 9.47154 5.28065 0.048788 0.070803 0.016788
11.19105 8.43677 7.23596 -0.048657 -0.053251 0.013233
18.29682 11.52467 6.67421 0.081535 -0.130153 0.106024
19.34662 14.52132 6.65628 0.066319 0.050833 0.004242
19.13358 8.44253 6.56846 0.079230 0.075064 0.012713
17.17688 6.41688 5.50519 -0.134754 0.156462 0.124346
17.01477 7.32643 8.42475 0.531057 0.283515 0.488204
8.39913 10.43405 2.74507 0.062298 -0.029200 0.064567
9.20633 10.22143 5.29329 0.135913 0.082030 0.105789
5.73574 11.23806 2.22323 -0.030389 0.029784 -0.049425
3.94607 11.92111 4.05880 -0.044868 0.024037 0.004443
18.07660 11.68784 5.04552 0.004147 -0.009982 -0.119367
18.85620 10.00755 6.98632 0.084163 -0.022495 -0.002292
19.20302 14.29526 5.00173 0.028380 -0.013588 0.025801
20.76827 15.36505 6.88214 -0.047145 -0.013097 -0.077453
11.77470 9.50944 5.97800 -0.039411 0.005439 -0.062428
10.31963 9.19586 8.52072 0.065824 0.072546 0.014867
13.84453 11.13818 5.22576 0.101709 -0.162741 0.304330
17.76677 7.40626 6.83458 -0.065393 -0.025808 0.038990
18.10828 7.71744 9.73930 -1.924296 -0.485047 -1.181587
18.20470 5.16255 4.93468 0.590757 -0.503679 0.023211
6.06268 9.97478 5.72505 -0.011711 -0.004508 0.024110
6.65078 11.56045 5.20570 -0.012019 0.003204 -0.003776
7.64647 10.86395 2.29135 -0.056113 0.012751 -0.023037
7.80624 7.46849 5.11090 -0.006594 0.005113 0.011011
8.91504 7.54964 3.72474 -0.014378 0.006378 0.001825
7.16146 7.59916 3.45322 -0.017294 -0.013627 -0.016252
3.26800 9.24580 2.62190 -0.019387 -0.011200 -0.017635
3.59423 8.76745 4.30545 -0.004992 -0.003452 0.003841
4.72768 8.31226 3.01867 -0.001572 0.007074 -0.002287
5.17357 11.69746 1.57791 0.029548 -0.023999 0.034959
3.09439 11.66713 4.44512 0.005809 -0.006533 -0.003101
11.24505 11.18724 4.02381 -0.055289 0.018161 -0.087727
10.73641 11.96253 6.29120 0.007244 -0.003212 0.014403
14.16616 8.52562 6.11744 0.077071 -0.027886 0.019484
13.45727 9.02455 3.85834 -0.112011 -0.087258 -0.010394
10.24823 7.44695 6.63965 -0.004587 -0.015654 0.034392
12.38507 7.75904 7.81949 -0.025177 0.024478 -0.013924
9.37356 9.53042 8.35044 -0.015317 -0.019211 -0.013788
10.79686 9.81556 9.17538 -0.012515 -0.069013 -0.061350
14.70814 11.33163 4.72740 0.189584 0.173161 -0.225447
13.89331 11.58923 6.13999 0.035952 0.092543 0.015491
19.31932 12.81493 8.42588 0.150717 0.050342 -0.006606
20.51905 12.45106 7.15878 0.078778 0.028725 0.021479
18.48161 12.49214 4.66057 -0.032721 0.038502 0.030348
16.66756 11.51596 8.61881 0.114797 -0.038438 0.132950
16.13292 10.78610 7.08989 -0.525482 -0.142819 0.055246
16.13299 12.57111 7.27118 0.038826 -0.259440 0.079902
17.87912 16.52739 6.89051 0.021728 -0.028686 0.002383
17.96588 15.63244 8.42691 0.014393 -0.007121 -0.028553
16.94122 15.03736 7.10643 0.050312 -0.012608 -0.003784
19.44079 15.03684 4.42364 0.000216 0.022270 -0.006643
20.77415 16.04905 7.56636 0.017512 0.083354 0.053019
19.46935 8.34633 5.11450 0.008315 -0.025218 -0.002640
20.30937 8.03673 7.39070 -0.002357 -0.063969 -0.019193
15.92306 5.78169 6.00694 0.015566 0.020001 -0.001493
16.93171 7.27784 4.31763 -0.016925 0.030711 -0.034114
15.90054 8.31291 8.54581 0.012344 -0.021147 -0.019114
16.51194 5.93960 8.60720 -0.018705 -0.072695 0.011955
18.26326 8.67168 9.95981 0.293880 1.044367 0.318163
18.87927 7.13424 9.93323 1.182611 -0.727183 0.336478
18.95684 5.38191 4.27249 -0.267705 -0.039966 0.198116
18.49913 4.38967 5.54983 -0.197245 0.394051 -0.289698
-----------------------------------------------------------------------------------
total drift: 0.027209 -0.014352 0.012421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3127973494 eV
energy without entropy= -383.3626882686 energy(sigma->0) = -383.32942766
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.500 0.013 2.186
5 0.673 1.516 0.017 2.207
6 0.671 1.501 0.017 2.189
7 0.667 0.962 0.336 1.965
8 0.673 0.960 0.319 1.952
9 0.679 0.962 0.266 1.907
10 0.682 0.988 0.237 1.907
11 0.679 0.981 0.235 1.894
12 0.668 0.975 0.345 1.988
13 0.672 0.957 0.316 1.945
14 0.673 0.965 0.275 1.914
15 0.679 0.983 0.238 1.900
16 0.679 0.969 0.226 1.874
17 1.243 2.950 0.010 4.204
18 1.236 2.972 0.005 4.214
19 1.242 2.952 0.010 4.204
20 1.245 2.945 0.010 4.200
21 1.243 2.951 0.010 4.205
22 1.234 2.979 0.004 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.011 4.200
25 0.974 2.199 0.006 3.179
26 0.964 2.230 0.014 3.208
27 0.975 2.219 0.015 3.209
28 0.974 2.193 0.006 3.174
29 0.961 2.260 0.015 3.236
30 0.964 2.224 0.013 3.202
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 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 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.165
50 0.162 0.004 0.000 0.166
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.163 0.002 0.000 0.165
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
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 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.168 0.004 0.000 0.172
70 0.170 0.005 0.000 0.175
71 0.159 0.004 0.000 0.163
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.14 55.80 3.04 91.98
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 692.198
User time (sec): 623.367
System time (sec): 68.832
Elapsed time (sec): 694.302
Maximum memory used (kb): 1305108.
Average memory used (kb): N/A
Minor page faults: 377885
Major page faults: 0
Voluntary context switches: 12585