./iterations/neb0_image05_iter15_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 01:22:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.551 0.581 0.492- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.474 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.10
56 0.530 0.544 0.461- 5 1.10
57 0.536 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.212882180 0.527290940 0.322454210
0.264848990 0.397123040 0.273613050
0.134654540 0.456045240 0.223731380
0.647377560 0.638580710 0.490160570
0.551327650 0.581095540 0.492439300
0.597380930 0.775654960 0.490088410
0.266812420 0.490305090 0.280677060
0.166198700 0.535751960 0.241462460
0.358276430 0.539486350 0.356729130
0.447127500 0.474812180 0.357004380
0.372612310 0.422412720 0.481226980
0.608023520 0.574803610 0.442559710
0.644964960 0.725211020 0.445357780
0.638106620 0.422083550 0.438672460
0.573302460 0.320577380 0.368321380
0.568015740 0.366584440 0.562967470
0.279416380 0.523375370 0.182864600
0.306789310 0.510591920 0.351604650
0.190668180 0.561623200 0.147200230
0.130850450 0.596849190 0.268402200
0.605378240 0.583034860 0.332790700
0.627526890 0.499972200 0.466579920
0.640617130 0.714425090 0.334868980
0.692579760 0.766554630 0.461006250
0.392957440 0.476563320 0.398391120
0.343505320 0.460188630 0.566561200
0.468512860 0.554828990 0.362252650
0.592832560 0.369929240 0.456944550
0.603359690 0.385343670 0.650137390
0.608234350 0.257962080 0.330932230
0.201281250 0.498665280 0.380921930
0.220736620 0.578114840 0.346624420
0.253900870 0.543500870 0.152091570
0.259700450 0.374124750 0.339444370
0.296570140 0.378074990 0.246872440
0.238075860 0.380010010 0.228932110
0.108139690 0.462252920 0.173672340
0.119117100 0.438306910 0.285919530
0.157061290 0.416245650 0.200103840
0.172184490 0.584707520 0.103969710
0.102465910 0.584532910 0.294482090
0.374655940 0.559468950 0.266877830
0.357146930 0.598319270 0.417741240
0.471482970 0.422812350 0.409979490
0.449578380 0.457554700 0.260551830
0.341171990 0.373233230 0.440856920
0.412115380 0.388134100 0.520387190
0.311901070 0.476678610 0.555591580
0.359512090 0.490586660 0.610523770
0.492181570 0.569586690 0.317738890
0.474387760 0.576958900 0.422148470
0.643186390 0.640070420 0.563235010
0.681415870 0.619806130 0.477749740
0.617830510 0.625313310 0.310857360
0.551089190 0.571040520 0.564352460
0.529849410 0.543643930 0.460601710
0.536482450 0.630711610 0.480742260
0.596612130 0.826075830 0.460674170
0.599425430 0.781169540 0.563032870
0.565307370 0.751502980 0.474888240
0.648677900 0.751812360 0.296920360
0.692921630 0.801590360 0.505631440
0.649673920 0.417050200 0.341936320
0.677317880 0.401748150 0.493503980
0.531483070 0.288709000 0.401169850
0.565076670 0.363541040 0.288761340
0.530930690 0.415986320 0.569659140
0.550937040 0.297129960 0.575062370
0.609911810 0.433960560 0.665236670
0.630386800 0.356227160 0.663422750
0.632863990 0.269059530 0.286752180
0.617788910 0.220222820 0.372183950
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)
0.21288218 0.52729094 0.32245421
0.26484899 0.39712304 0.27361305
0.13465454 0.45604524 0.22373138
0.64737756 0.63858071 0.49016057
0.55132765 0.58109554 0.49243930
0.59738093 0.77565496 0.49008841
0.26681242 0.49030509 0.28067706
0.16619870 0.53575196 0.24146246
0.35827643 0.53948635 0.35672913
0.44712750 0.47481218 0.35700438
0.37261231 0.42241272 0.48122698
0.60802352 0.57480361 0.44255971
0.64496496 0.72521102 0.44535778
0.63810662 0.42208355 0.43867246
0.57330246 0.32057738 0.36832138
0.56801574 0.36658444 0.56296747
0.27941638 0.52337537 0.18286460
0.30678931 0.51059192 0.35160465
0.19066818 0.56162320 0.14720023
0.13085045 0.59684919 0.26840220
0.60537824 0.58303486 0.33279070
0.62752689 0.49997220 0.46657992
0.64061713 0.71442509 0.33486898
0.69257976 0.76655463 0.46100625
0.39295744 0.47656332 0.39839112
0.34350532 0.46018863 0.56656120
0.46851286 0.55482899 0.36225265
0.59283256 0.36992924 0.45694455
0.60335969 0.38534367 0.65013739
0.60823435 0.25796208 0.33093223
0.20128125 0.49866528 0.38092193
0.22073662 0.57811484 0.34662442
0.25390087 0.54350087 0.15209157
0.25970045 0.37412475 0.33944437
0.29657014 0.37807499 0.24687244
0.23807586 0.38001001 0.22893211
0.10813969 0.46225292 0.17367234
0.11911710 0.43830691 0.28591953
0.15706129 0.41624565 0.20010384
0.17218449 0.58470752 0.10396971
0.10246591 0.58453291 0.29448209
0.37465594 0.55946895 0.26687783
0.35714693 0.59831927 0.41774124
0.47148297 0.42281235 0.40997949
0.44957838 0.45755470 0.26055183
0.34117199 0.37323323 0.44085692
0.41211538 0.38813410 0.52038719
0.31190107 0.47667861 0.55559158
0.35951209 0.49058666 0.61052377
0.49218157 0.56958669 0.31773889
0.47438776 0.57695890 0.42214847
0.64318639 0.64007042 0.56323501
0.68141587 0.61980613 0.47774974
0.61783051 0.62531331 0.31085736
0.55108919 0.57104052 0.56435246
0.52984941 0.54364393 0.46060171
0.53648245 0.63071161 0.48074226
0.59661213 0.82607583 0.46067417
0.59942543 0.78116954 0.56303287
0.56530737 0.75150298 0.47488824
0.64867790 0.75181236 0.29692036
0.69292163 0.80159036 0.50563144
0.64967392 0.41705020 0.34193632
0.67731788 0.40174815 0.49350398
0.53148307 0.28870900 0.40116985
0.56507667 0.36354104 0.28876134
0.53093069 0.41598632 0.56965914
0.55093704 0.29712996 0.57506237
0.60991181 0.43396056 0.66523667
0.63038680 0.35622716 0.66342275
0.63286399 0.26905953 0.28675218
0.61778891 0.22022282 0.37218395
position of ions in cartesian coordinates (Angst):
6.38646540 10.54581880 4.83681315
7.94546970 7.94246080 4.10419575
4.03963620 9.12090480 3.35597070
19.42132680 12.77161420 7.35240855
16.53982950 11.62191080 7.38658950
17.92142790 15.51309920 7.35132615
8.00437260 9.80610180 4.21015590
4.98596100 10.71503920 3.62193690
10.74829290 10.78972700 5.35093695
13.41382500 9.49624360 5.35506570
11.17836930 8.44825440 7.21840470
18.24070560 11.49607220 6.63839565
19.34894880 14.50422040 6.68036670
19.14319860 8.44167100 6.58008690
17.19907380 6.41154760 5.52482070
17.04047220 7.33168880 8.44451205
8.38249140 10.46750740 2.74296900
9.20367930 10.21183840 5.27406975
5.72004540 11.23246400 2.20800345
3.92551350 11.93698380 4.02603300
18.16134720 11.66069720 4.99186050
18.82580670 9.99944400 6.99869880
19.21851390 14.28850180 5.02303470
20.77739280 15.33109260 6.91509375
11.78872320 9.53126640 5.97586680
10.30515960 9.20377260 8.49841800
14.05538580 11.09657980 5.43378975
17.78497680 7.39858480 6.85416825
18.10079070 7.70687340 9.75206085
18.24703050 5.15924160 4.96398345
6.03843750 9.97330560 5.71382895
6.62209860 11.56229680 5.19936630
7.61702610 10.87001740 2.28137355
7.79101350 7.48249500 5.09166555
8.89710420 7.56149980 3.70308660
7.14227580 7.60020020 3.43398165
3.24419070 9.24505840 2.60508510
3.57351300 8.76613820 4.28879295
4.71183870 8.32491300 3.00155760
5.16553470 11.69415040 1.55954565
3.07397730 11.69065820 4.41723135
11.23967820 11.18937900 4.00316745
10.71440790 11.96638540 6.26611860
14.14448910 8.45624700 6.14969235
13.48735140 9.15109400 3.90827745
10.23515970 7.46466460 6.61285380
12.36346140 7.76268200 7.80580785
9.35703210 9.53357220 8.33387370
10.78536270 9.81173320 9.15785655
14.76544710 11.39173380 4.76608335
14.23163280 11.53917800 6.33222705
19.29559170 12.80140840 8.44852515
20.44247610 12.39612260 7.16624610
18.53491530 12.50626620 4.66286040
16.53267570 11.42081040 8.46528690
15.89548230 10.87287860 6.90902565
16.09447350 12.61423220 7.21113390
17.89836390 16.52151660 6.91011255
17.98276290 15.62339080 8.44549305
16.95922110 15.03005960 7.12332360
19.46033700 15.03624720 4.45380540
20.78764890 16.03180720 7.58447160
19.49021760 8.34100400 5.12904480
20.31953640 8.03496300 7.40255970
15.94449210 5.77418000 6.01754775
16.95230010 7.27082080 4.33142010
15.92792070 8.31972640 8.54488710
16.52811120 5.94259920 8.62593555
18.29735430 8.67921120 9.97855005
18.91160400 7.12454320 9.95134125
18.98591970 5.38119060 4.30128270
18.53366730 4.40445640 5.58275925
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 1418 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450567E+04 (-0.4421212E+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 = 14627.61920698
-Hartree energ DENC = -20144.40149030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10257343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01185318
eigenvalues EBANDS = -1102.61492417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.56717131 eV
energy without entropy = 1450.55531813 energy(sigma->0) = 1450.56322025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217876E+04 (-0.1143016E+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 = 14627.61920698
-Hartree energ DENC = -20144.40149030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10257343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06032720
eigenvalues EBANDS = -2320.53965339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.69091611 eV
energy without entropy = 232.63058891 energy(sigma->0) = 232.67080705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5975396E+03 (-0.5942568E+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 = 14627.61920698
-Hartree energ DENC = -20144.40149030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10257343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02198429
eigenvalues EBANDS = -2918.04090997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.84868337 eV
energy without entropy = -364.87066767 energy(sigma->0) = -364.85601147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6845680E+02 (-0.6821389E+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 = 14627.61920698
-Hartree energ DENC = -20144.40149030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10257343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937489
eigenvalues EBANDS = -2986.51510291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30548572 eV
energy without entropy = -433.34486061 energy(sigma->0) = -433.31861068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1498016E+01 (-0.1495506E+01)
number of electron 184.0000107 magnetization
augmentation part 8.2883505 magnetization
Broyden mixing:
rms(total) = 0.42646E+01 rms(broyden)= 0.42622E+01
rms(prec ) = 0.44245E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20144.40149030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10257343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03969391
eigenvalues EBANDS = -2988.01343816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80350196 eV
energy without entropy = -434.84319586 energy(sigma->0) = -434.81673326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586419E+02 (-0.1480739E+02)
number of electron 184.0000090 magnetization
augmentation part 6.3915260 magnetization
Broyden mixing:
rms(total) = 0.20817E+01 rms(broyden)= 0.20809E+01
rms(prec ) = 0.21200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20572.83845779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37475035
PAW double counting = 10130.32171381 -9984.83432585
entropy T*S EENTRO = 0.05211481
eigenvalues EBANDS = -2533.87602370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93931580 eV
energy without entropy = -388.99143061 energy(sigma->0) = -388.95668740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3436301E+01 (-0.1340106E+01)
number of electron 184.0000090 magnetization
augmentation part 6.1010843 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
1.2867 1.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20715.57960707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54577758
PAW double counting = 15033.46612989 -14888.69998416
entropy T*S EENTRO = 0.03622602
eigenvalues EBANDS = -2395.13246968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50301484 eV
energy without entropy = -385.53924086 energy(sigma->0) = -385.51509018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1458318E+01 (-0.2279073E+00)
number of electron 184.0000092 magnetization
augmentation part 6.1959016 magnetization
Broyden mixing:
rms(total) = 0.43316E+00 rms(broyden)= 0.43309E+00
rms(prec ) = 0.45214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2622 1.0712 1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20789.18934453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52417034
PAW double counting = 17258.41045730 -17113.85766158
entropy T*S EENTRO = 0.04362662
eigenvalues EBANDS = -2323.83685753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04469680 eV
energy without entropy = -384.08832342 energy(sigma->0) = -384.05923901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5569506E+00 (-0.9594844E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1689912 magnetization
Broyden mixing:
rms(total) = 0.13484E+00 rms(broyden)= 0.13468E+00
rms(prec ) = 0.15500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
2.2700 1.1535 0.9530 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20871.62372635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.66125369
PAW double counting = 18941.17949219 -18796.93242833
entropy T*S EENTRO = 0.04506058
eigenvalues EBANDS = -2244.67831057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48774620 eV
energy without entropy = -383.53280678 energy(sigma->0) = -383.50276639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4581454E-01 (-0.7199920E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1622969 magnetization
Broyden mixing:
rms(total) = 0.12059E+00 rms(broyden)= 0.12031E+00
rms(prec ) = 0.13781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
2.3175 1.0774 1.0397 0.7409 0.7409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20889.92024639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11599196
PAW double counting = 18998.60807305 -18854.32808979
entropy T*S EENTRO = 0.04918159
eigenvalues EBANDS = -2226.82775466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44193166 eV
energy without entropy = -383.49111325 energy(sigma->0) = -383.45832552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.4013425E-01 (-0.2410407E-01)
number of electron 184.0000092 magnetization
augmentation part 6.1583447 magnetization
Broyden mixing:
rms(total) = 0.83409E-01 rms(broyden)= 0.83133E-01
rms(prec ) = 0.99378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
2.2699 1.3454 1.0002 1.0002 0.5589 0.5589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20897.98780826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32831962
PAW double counting = 19043.42119942 -18899.12842702
entropy T*S EENTRO = 0.04972480
eigenvalues EBANDS = -2218.94571855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40179741 eV
energy without entropy = -383.45152221 energy(sigma->0) = -383.41837234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1827315E-01 (-0.3664953E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1570459 magnetization
Broyden mixing:
rms(total) = 0.57839E-01 rms(broyden)= 0.57716E-01
rms(prec ) = 0.73281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
2.1042 1.8707 1.0612 1.0612 0.7048 0.7048 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20908.59576560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50012481
PAW double counting = 19032.89072462 -18888.55969112
entropy T*S EENTRO = 0.05143383
eigenvalues EBANDS = -2208.53126338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38352425 eV
energy without entropy = -383.43495808 energy(sigma->0) = -383.40066886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1616873E-01 (-0.2532201E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1534936 magnetization
Broyden mixing:
rms(total) = 0.59259E-01 rms(broyden)= 0.59153E-01
rms(prec ) = 0.71429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.3346 2.3346 1.1287 1.1287 0.9066 0.5775 0.5775 0.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20924.30529757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76365372
PAW double counting = 19021.16862329 -18876.79101918
entropy T*S EENTRO = 0.05140806
eigenvalues EBANDS = -2193.11563642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36735552 eV
energy without entropy = -383.41876358 energy(sigma->0) = -383.38449154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8532351E-02 (-0.1579939E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1548524 magnetization
Broyden mixing:
rms(total) = 0.64086E-01 rms(broyden)= 0.63831E-01
rms(prec ) = 0.73115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.3970 2.3970 1.1122 1.1122 0.8209 0.6839 0.6839 0.5189 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20939.87846248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99442310
PAW double counting = 19005.44526552 -18861.02758321
entropy T*S EENTRO = 0.05360441
eigenvalues EBANDS = -2177.80698309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35882317 eV
energy without entropy = -383.41242758 energy(sigma->0) = -383.37669131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3511994E-02 (-0.1084115E-02)
number of electron 184.0000092 magnetization
augmentation part 6.1537641 magnetization
Broyden mixing:
rms(total) = 0.32686E-01 rms(broyden)= 0.32602E-01
rms(prec ) = 0.41069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
2.7347 2.7347 1.0932 1.0932 1.0475 0.6607 0.6607 0.5300 0.5300 0.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20945.34609617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07097808
PAW double counting = 18997.27503343 -18852.85197720
entropy T*S EENTRO = 0.05089747
eigenvalues EBANDS = -2172.41505937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35531118 eV
energy without entropy = -383.40620865 energy(sigma->0) = -383.37227700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8053705E-03 (-0.8098502E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1510185 magnetization
Broyden mixing:
rms(total) = 0.16348E-01 rms(broyden)= 0.16230E-01
rms(prec ) = 0.23244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
3.2947 2.5105 1.1174 1.1174 1.0706 0.6310 0.6310 0.7532 0.7532 0.4616
0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20957.57057744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23936024
PAW double counting = 18977.30994788 -18832.86707354
entropy T*S EENTRO = 0.04935003
eigenvalues EBANDS = -2160.37803629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35611655 eV
energy without entropy = -383.40546657 energy(sigma->0) = -383.37256656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7663888E-02 (-0.5531108E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1490324 magnetization
Broyden mixing:
rms(total) = 0.13004E-01 rms(broyden)= 0.12974E-01
rms(prec ) = 0.17999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
3.7089 2.4999 1.4595 1.4595 0.9929 0.9929 0.7487 0.7487 0.6001 0.6001
0.4448 0.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20965.86326263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32792310
PAW double counting = 18968.67735677 -18824.23085375
entropy T*S EENTRO = 0.05003125
eigenvalues EBANDS = -2152.18588776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36378044 eV
energy without entropy = -383.41381168 energy(sigma->0) = -383.38045752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1254123E-01 (-0.6805843E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1487270 magnetization
Broyden mixing:
rms(total) = 0.24449E-01 rms(broyden)= 0.24390E-01
rms(prec ) = 0.27887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
4.3957 2.4691 2.0761 1.2418 1.0208 1.0208 0.8443 0.7263 0.7263 0.6409
0.6409 0.4355 0.4355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20973.97014756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36839475
PAW double counting = 18951.72762519 -18807.27640985
entropy T*S EENTRO = 0.04995663
eigenvalues EBANDS = -2144.13665339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37632166 eV
energy without entropy = -383.42627829 energy(sigma->0) = -383.39297387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7494881E-02 (-0.8571745E-03)
number of electron 184.0000092 magnetization
augmentation part 6.1496992 magnetization
Broyden mixing:
rms(total) = 0.12271E-01 rms(broyden)= 0.12140E-01
rms(prec ) = 0.14058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
4.9814 2.4259 2.4259 1.1937 1.1937 1.0628 0.8525 0.8525 0.6535 0.6535
0.6384 0.6384 0.4264 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20979.09301426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39188921
PAW double counting = 18946.78878154 -18802.33518675
entropy T*S EENTRO = 0.05019761
eigenvalues EBANDS = -2139.04739648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38381654 eV
energy without entropy = -383.43401415 energy(sigma->0) = -383.40054908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5710485E-02 (-0.8575479E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1495760 magnetization
Broyden mixing:
rms(total) = 0.67285E-02 rms(broyden)= 0.67257E-02
rms(prec ) = 0.79138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
5.3684 2.5066 2.5066 1.1745 1.1745 1.1375 1.0275 1.0275 0.6822 0.6822
0.6326 0.6326 0.5796 0.4293 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20981.38194998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40054159
PAW double counting = 18948.54918881 -18804.09586165
entropy T*S EENTRO = 0.05010239
eigenvalues EBANDS = -2136.77246077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38952703 eV
energy without entropy = -383.43962942 energy(sigma->0) = -383.40622783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4782686E-02 (-0.4574716E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1491723 magnetization
Broyden mixing:
rms(total) = 0.44149E-02 rms(broyden)= 0.43930E-02
rms(prec ) = 0.53171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
6.1262 2.8115 2.5039 1.5174 1.5174 1.1273 0.8658 0.8658 0.6654 0.6654
0.7566 0.7566 0.6775 0.6775 0.4299 0.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20982.56306937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39953260
PAW double counting = 18952.02513174 -18807.57204554
entropy T*S EENTRO = 0.04982762
eigenvalues EBANDS = -2135.59459934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39430971 eV
energy without entropy = -383.44413734 energy(sigma->0) = -383.41091892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5797190E-02 (-0.2500350E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1489986 magnetization
Broyden mixing:
rms(total) = 0.27366E-02 rms(broyden)= 0.27311E-02
rms(prec ) = 0.33053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
6.9183 3.2062 2.2705 2.0998 1.2311 1.2311 0.9148 0.9148 0.8904 0.8904
0.6745 0.6745 0.6688 0.6688 0.6221 0.4297 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20983.71201354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39415239
PAW double counting = 18958.26773380 -18813.81409781
entropy T*S EENTRO = 0.04999975
eigenvalues EBANDS = -2134.44679408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40010690 eV
energy without entropy = -383.45010666 energy(sigma->0) = -383.41677349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2990420E-02 (-0.1341882E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1490480 magnetization
Broyden mixing:
rms(total) = 0.18989E-02 rms(broyden)= 0.18921E-02
rms(prec ) = 0.22807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
7.2096 3.4748 2.1758 2.1758 1.4683 1.4683 1.0214 1.0214 0.8879 0.8879
0.9517 0.6678 0.6678 0.6507 0.6507 0.6244 0.4297 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20984.23699431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38839945
PAW double counting = 18959.30550006 -18814.85108724
entropy T*S EENTRO = 0.05000537
eigenvalues EBANDS = -2133.91983322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40309732 eV
energy without entropy = -383.45310269 energy(sigma->0) = -383.41976578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2547343E-02 (-0.1374921E-04)
number of electron 184.0000092 magnetization
augmentation part 6.1490767 magnetization
Broyden mixing:
rms(total) = 0.95242E-03 rms(broyden)= 0.94872E-03
rms(prec ) = 0.12079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
7.5962 3.9805 2.3772 2.3772 1.7029 1.2227 1.2227 0.9747 0.9747 0.9455
0.8706 0.8706 0.6680 0.6680 0.6521 0.6521 0.6204 0.4297 0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20984.39787494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38344747
PAW double counting = 18959.43632829 -18814.98201546
entropy T*S EENTRO = 0.04998467
eigenvalues EBANDS = -2133.75642728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40564467 eV
energy without entropy = -383.45562934 energy(sigma->0) = -383.42230622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1133723E-02 (-0.4717267E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1489916 magnetization
Broyden mixing:
rms(total) = 0.69955E-03 rms(broyden)= 0.69784E-03
rms(prec ) = 0.84637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
8.0225 4.5004 2.5451 2.5451 1.5100 1.5100 1.2152 1.2152 1.0066 0.9937
0.9937 0.8825 0.8825 0.6682 0.6682 0.6526 0.6526 0.6215 0.4298 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20984.52480923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38223025
PAW double counting = 18960.03476493 -18815.58062984
entropy T*S EENTRO = 0.04995584
eigenvalues EBANDS = -2133.62920291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40677839 eV
energy without entropy = -383.45673423 energy(sigma->0) = -383.42343034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6134783E-03 (-0.2505556E-05)
number of electron 184.0000092 magnetization
augmentation part 6.1489963 magnetization
Broyden mixing:
rms(total) = 0.40875E-03 rms(broyden)= 0.40781E-03
rms(prec ) = 0.51313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6290
8.2504 5.1216 2.7051 2.5383 1.7341 1.3500 1.3500 1.1975 1.1975 1.0122
1.0122 0.8790 0.8790 0.6684 0.6684 0.8570 0.6530 0.6530 0.4298 0.4298
0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20984.55462291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38048337
PAW double counting = 18959.85832697 -18815.40417507
entropy T*S EENTRO = 0.04998767
eigenvalues EBANDS = -2133.59830448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40739187 eV
energy without entropy = -383.45737954 energy(sigma->0) = -383.42405442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2576003E-03 (-0.7401930E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489856 magnetization
Broyden mixing:
rms(total) = 0.31858E-03 rms(broyden)= 0.31832E-03
rms(prec ) = 0.38613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6305
8.2919 5.2318 2.8390 2.5644 1.8476 1.4102 1.4102 1.2845 1.2845 1.0321
1.0321 0.8883 0.8883 0.6684 0.6684 0.8705 0.8705 0.6535 0.6535 0.4298
0.4298 0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20984.59223734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38075319
PAW double counting = 18959.55338428 -18815.09930711
entropy T*S EENTRO = 0.04997581
eigenvalues EBANDS = -2133.56113088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40764947 eV
energy without entropy = -383.45762528 energy(sigma->0) = -383.42430807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1298574E-03 (-0.4240467E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489769 magnetization
Broyden mixing:
rms(total) = 0.21646E-03 rms(broyden)= 0.21549E-03
rms(prec ) = 0.26731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6801
8.5553 5.7225 3.2739 2.5546 2.0112 1.7724 1.2366 1.2366 1.2780 1.2780
1.0013 1.0013 0.8866 0.8866 0.9114 0.9114 0.6684 0.6684 0.6532 0.6532
0.4298 0.4298 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20984.61333916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38096166
PAW double counting = 18959.12252769 -18814.66840653
entropy T*S EENTRO = 0.04996123
eigenvalues EBANDS = -2133.54039678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40777933 eV
energy without entropy = -383.45774055 energy(sigma->0) = -383.42443307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9746192E-04 (-0.3478520E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489809 magnetization
Broyden mixing:
rms(total) = 0.16878E-03 rms(broyden)= 0.16814E-03
rms(prec ) = 0.19589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
8.5742 5.9361 3.4766 2.4725 2.4725 1.6592 1.2559 1.2559 1.3714 1.3714
1.0868 1.0868 0.8892 0.8892 0.9349 0.9349 0.6684 0.6684 0.8632 0.6532
0.6532 0.6212 0.4298 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20984.63062086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38091069
PAW double counting = 18958.90649546 -18814.45237892
entropy T*S EENTRO = 0.04997102
eigenvalues EBANDS = -2133.52316675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40787679 eV
energy without entropy = -383.45784781 energy(sigma->0) = -383.42453379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3560320E-04 (-0.1537312E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489776 magnetization
Broyden mixing:
rms(total) = 0.11643E-03 rms(broyden)= 0.11613E-03
rms(prec ) = 0.13440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7539
8.6769 6.4911 4.1335 2.6498 2.5492 1.7727 1.7727 1.2908 1.2908 1.2638
1.2638 1.0289 0.9875 0.9875 0.8864 0.8864 0.8956 0.8956 0.6684 0.6684
0.6532 0.6532 0.4298 0.4298 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20984.64064326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38100239
PAW double counting = 18959.02637179 -18814.57228871
entropy T*S EENTRO = 0.04996911
eigenvalues EBANDS = -2133.51323629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40791239 eV
energy without entropy = -383.45788151 energy(sigma->0) = -383.42456876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2631208E-04 (-0.1517535E-06)
number of electron 184.0000092 magnetization
augmentation part 6.1489763 magnetization
Broyden mixing:
rms(total) = 0.13583E-03 rms(broyden)= 0.13576E-03
rms(prec ) = 0.14770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7357
8.6965 6.6852 4.2284 2.6353 2.6353 1.8409 1.8409 1.2386 1.2386 1.1915
1.1915 1.0745 1.0745 0.8865 0.8865 1.0100 0.9015 0.9015 0.6684 0.6684
0.8474 0.6532 0.6532 0.4298 0.4298 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20984.64806612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38101110
PAW double counting = 18959.08126222 -18814.62719081
entropy T*S EENTRO = 0.04996957
eigenvalues EBANDS = -2133.50583724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40793870 eV
energy without entropy = -383.45790827 energy(sigma->0) = -383.42459523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3901681E-05 (-0.3934623E-07)
number of electron 184.0000092 magnetization
augmentation part 6.1489763 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.61920698
-Hartree energ DENC = -20984.64938080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38102266
PAW double counting = 18959.08330902 -18814.62923355
entropy T*S EENTRO = 0.04997021
eigenvalues EBANDS = -2133.50454272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40794261 eV
energy without entropy = -383.45791282 energy(sigma->0) = -383.42459934
--------------------------------------------------------------------------------------------------------
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 -57.5792 2 -57.4161 3 -57.9615 4 -57.6538 5 -57.5572
6 -58.0321 7 -93.0600 8 -93.5152 9 -93.0410 10 -92.7770
11 -92.7592 12 -93.1870 13 -93.5877 14 -93.1324 15 -92.8132
16 -92.7827 17 -79.3622 18 -79.7036 19 -80.4267 20 -80.2397
21 -79.5420 22 -79.8213 23 -80.5107 24 -80.3058 25 -71.9712
26 -72.2040 27 -72.2415 28 -71.9297 29 -72.1479 30 -72.3092
31 -41.6960 32 -41.6026 33 -43.4069 34 -41.2130 35 -41.1688
36 -41.2733 37 -41.7582 38 -41.7940 39 -41.7288 40 -44.7507
41 -44.6852 42 -39.7424 43 -39.7260 44 -39.7134 45 -39.7679
46 -39.7057 47 -39.7873 48 -42.9053 49 -42.9238 50 -42.9027
51 -42.9867 52 -41.7799 53 -41.6954 54 -43.5627 55 -41.4292
56 -41.3982 57 -41.5269 58 -41.8268 59 -41.8555 60 -41.8039
61 -44.8305 62 -44.7472 63 -39.9182 64 -39.8298 65 -39.8332
66 -39.8115 67 -39.7369 68 -39.7900 69 -42.8934 70 -42.8955
71 -43.0249 72 -43.0420
E-fermi : -5.1734 XC(G=0): -1.0286 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0723 2.00000
2 -25.0031 2.00000
3 -24.5251 2.00000
4 -24.4456 2.00000
5 -24.1781 2.00000
6 -24.0562 2.00000
7 -23.6677 2.00000
8 -23.5237 2.00000
9 -20.5396 2.00000
10 -20.5070 2.00000
11 -20.3292 2.00000
12 -20.3112 2.00000
13 -19.5474 2.00000
14 -19.5459 2.00000
15 -17.3151 2.00000
16 -17.2230 2.00000
17 -16.8432 2.00000
18 -16.6942 2.00000
19 -16.4410 2.00000
20 -16.2696 2.00000
21 -13.7259 2.00000
22 -13.5909 2.00000
23 -13.3808 2.00000
24 -13.2261 2.00000
25 -12.8141 2.00000
26 -12.7544 2.00000
27 -12.5737 2.00000
28 -12.5086 2.00000
29 -12.2729 2.00000
30 -12.1358 2.00000
31 -11.7108 2.00000
32 -11.6231 2.00000
33 -11.4337 2.00000
34 -11.3408 2.00000
35 -11.2922 2.00000
36 -11.2889 2.00000
37 -10.5680 2.00000
38 -10.5166 2.00000
39 -10.2576 2.00000
40 -10.1716 2.00000
41 -10.0324 2.00000
42 -9.9182 2.00000
43 -9.8664 2.00000
44 -9.7791 2.00000
45 -9.6660 2.00000
46 -9.6524 2.00000
47 -9.5550 2.00000
48 -9.5397 2.00000
49 -9.4444 2.00000
50 -9.3945 2.00000
51 -9.3011 2.00000
52 -9.2186 2.00000
53 -9.1625 2.00000
54 -9.0956 2.00000
55 -9.0716 2.00000
56 -8.9317 2.00000
57 -8.8217 2.00000
58 -8.7060 2.00000
59 -8.6375 2.00000
60 -8.6354 2.00000
61 -8.4780 2.00000
62 -8.4456 2.00000
63 -8.2203 2.00000
64 -8.1720 2.00000
65 -8.1155 2.00000
66 -8.0649 2.00000
67 -7.9237 2.00000
68 -7.9194 2.00000
69 -7.8683 2.00000
70 -7.7839 2.00000
71 -7.5368 2.00000
72 -7.4614 2.00000
73 -7.4432 2.00000
74 -7.3460 2.00000
75 -7.1997 2.00000
76 -7.1158 2.00000
77 -7.0574 2.00000
78 -7.0311 2.00000
79 -6.8855 2.00000
80 -6.8459 2.00000
81 -6.7871 2.00000
82 -6.7231 2.00000
83 -6.7188 2.00000
84 -6.5575 2.00000
85 -6.1100 2.00000
86 -6.0525 2.00000
87 -5.9431 2.00000
88 -5.8850 2.00001
89 -5.3826 2.05854
90 -5.3738 2.05073
91 -5.3379 1.99120
92 -5.3078 1.89952
93 -0.8347 -0.00000
94 -0.7589 -0.00000
95 -0.3756 -0.00000
96 -0.2998 -0.00000
97 -0.1920 -0.00000
98 -0.1085 -0.00000
99 -0.0438 -0.00000
100 -0.0016 -0.00000
101 0.1539 0.00000
102 0.2558 0.00000
103 0.2865 0.00000
104 0.3462 0.00000
105 0.3883 0.00000
106 0.4097 0.00000
107 0.5245 0.00000
108 0.5432 0.00000
109 0.5697 0.00000
110 0.6200 0.00000
111 0.6599 0.00000
112 0.6742 0.00000
113 0.6810 0.00000
114 0.7085 0.00000
115 0.7525 0.00000
116 0.7855 0.00000
117 0.8094 0.00000
118 0.8230 0.00000
119 0.8447 0.00000
120 0.8618 0.00000
121 0.9133 0.00000
122 0.9209 0.00000
123 0.9439 0.00000
124 1.0569 0.00000
125 1.0739 0.00000
126 1.0853 0.00000
127 1.0965 0.00000
128 1.1221 0.00000
129 1.1672 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.069 1.327 -0.076 -0.159 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4970.79086 4137.17646 5519.63905 666.02184 -458.29300 1332.12242
Hartree 6938.81603 6273.06532 7772.77120 566.16680 -386.57266 1281.74395
E(xc) -723.93557 -724.28221 -724.06322 0.27675 -0.29976 -0.02264
Local -13900.58878-12399.50524-15260.23544 -1224.53548 823.14391 -2615.90848
n-local -65.25232 -62.85749 -64.65238 -0.22870 -0.27047 -1.66266
augment 10.93020 10.19582 10.07314 -0.35022 1.45749 -0.02848
Kinetic 2746.72259 2742.71546 2723.12064 -6.97303 20.96093 4.22314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7542414 -10.7291297 -10.5842634 0.3779535 0.1264502 0.4672663
in kB -1.7364472 -1.9099965 -1.8842074 0.0672832 0.0225106 0.0831826
external PRESSURE = -1.8435504 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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0.583E+02 0.183E+03 0.280E+02 -.580E+02 -.180E+03 -.277E+02 -.312E+00 -.304E+01 -.263E+00 0.208E-04 -.291E-04 0.423E-04
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0.648E+02 -.646E+02 -.989E+02 -.619E+02 0.640E+02 0.977E+02 -.282E+01 0.676E+00 0.126E+01 0.251E-03 -.197E-04 0.194E-03
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0.866E+02 -.192E+02 -.264E+02 -.934E+02 0.214E+02 0.252E+02 0.675E+01 -.225E+01 0.112E+01 0.237E-04 -.126E-04 0.139E-04
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-.375E+02 -.630E+02 0.751E+02 0.405E+02 0.698E+02 -.780E+02 -.300E+01 -.684E+01 0.289E+01 0.787E-04 0.844E-04 -.546E-04
0.128E+02 -.491E+01 -.830E+02 -.129E+02 0.392E+01 0.884E+02 0.928E-01 0.103E+01 -.532E+01 0.327E-04 -.133E-04 0.561E-04
0.355E+02 0.248E+02 0.222E+01 -.386E+02 -.286E+02 -.456E+01 0.320E+01 0.377E+01 0.238E+01 0.923E-04 -.250E-04 0.762E-04
0.385E+02 -.677E+02 -.111E+02 -.406E+02 0.725E+02 0.103E+02 0.216E+01 -.478E+01 0.828E+00 0.403E-04 0.225E-04 0.479E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.171E+00 -.493E+01 0.214E+01 0.651E-05 -.111E-04 0.127E-04
0.376E+01 -.358E+02 -.736E+02 -.353E+01 0.364E+02 0.789E+02 -.228E+00 -.557E+00 -.532E+01 0.696E-05 -.139E-04 0.627E-04
0.615E+02 -.156E+02 -.408E+00 -.663E+02 0.133E+02 -.696E+00 0.474E+01 0.232E+01 0.111E+01 -.129E-05 -.186E-04 0.182E-04
-.361E+02 -.892E+02 0.869E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.627E+01 0.504E+01 0.280E-04 0.674E-05 -.501E-04
-.377E+02 -.904E+02 -.711E+02 0.380E+02 0.965E+02 0.767E+02 -.336E+00 -.605E+01 -.568E+01 -.633E-07 -.106E-03 -.568E-04
-.475E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.728E+00 0.157E+00 0.298E+01 0.681E-05 -.297E-04 0.361E-04
-.722E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.840E+00 -.171E+01 -.419E-04 -.203E-04 -.565E-05
0.365E+02 0.451E+02 0.296E+00 -.392E+02 -.465E+02 0.689E+00 0.263E+01 0.133E+01 -.981E+00 0.572E-04 -.989E-06 0.802E-05
0.599E+01 0.219E+01 0.532E+02 -.653E+01 -.411E+00 -.556E+02 0.542E+00 -.178E+01 0.248E+01 0.479E-04 -.484E-04 0.424E-04
0.351E+02 -.180E+01 -.293E+02 -.375E+02 0.383E+01 0.295E+02 0.232E+01 -.202E+01 -.210E+00 0.765E-04 -.489E-04 0.185E-04
0.175E+02 0.580E+02 -.255E+02 -.186E+02 -.609E+02 0.259E+02 0.109E+01 0.286E+01 -.406E+00 0.556E-04 0.391E-04 -.300E-04
-.292E+02 -.576E+02 -.557E+02 0.305E+02 0.645E+02 0.574E+02 -.132E+01 -.685E+01 -.168E+01 -.934E-05 -.793E-04 -.486E-04
-.764E+02 0.575E+02 -.452E+02 0.820E+02 -.616E+02 0.467E+02 -.565E+01 0.413E+01 -.149E+01 -.572E-04 0.393E-04 -.662E-04
-.709E+02 0.119E+02 0.650E+02 0.760E+02 -.104E+02 -.697E+02 -.516E+01 -.154E+01 0.477E+01 -.513E-04 0.229E-04 0.832E-04
-.356E+02 0.836E+02 -.330E+02 0.376E+02 -.890E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 -.248E-04 0.109E-03 -.180E-04
-----------------------------------------------------------------------------------------------
0.387E+02 -.586E+02 -.320E+02 -.270E-12 -.512E-12 -.277E-12 -.387E+02 0.586E+02 0.320E+02 0.150E-02 -.320E-02 0.237E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38647 10.54582 4.83681 0.009147 -0.002108 -0.002488
7.94547 7.94246 4.10420 -0.000452 -0.006116 0.003864
4.03964 9.12090 3.35597 0.001336 -0.002914 -0.001310
19.42133 12.77161 7.35241 0.048560 0.027715 0.005453
16.53983 11.62191 7.38659 0.033907 0.015297 0.050770
17.92143 15.51310 7.35133 0.000049 -0.000194 0.000101
8.00437 9.80610 4.21016 0.001786 -0.003620 -0.005202
4.98596 10.71504 3.62194 -0.001464 -0.004688 0.001327
10.74829 10.78973 5.35094 -0.021519 0.007653 -0.005932
13.41383 9.49624 5.35507 0.019353 -0.016722 -0.010020
11.17837 8.44825 7.21840 -0.001843 -0.028125 -0.003598
18.24071 11.49607 6.63840 0.059263 0.013025 0.001114
19.34895 14.50422 6.68037 -0.003863 0.001705 -0.011655
19.14320 8.44167 6.58009 0.034212 0.005496 0.023754
17.19907 6.41155 5.52482 -0.031556 0.066246 0.013197
17.04047 7.33169 8.44451 0.087798 0.007519 0.154416
8.38249 10.46751 2.74297 0.001309 -0.010098 -0.007652
9.20368 10.21184 5.27407 -0.005432 0.002776 0.003661
5.72005 11.23246 2.20800 0.002272 0.003130 -0.004377
3.92551 11.93698 4.02603 -0.001174 0.000348 0.006189
18.16135 11.66070 4.99186 -0.023817 0.017038 0.041008
18.82581 9.99944 6.99870 0.013241 -0.000220 -0.005640
19.21851 14.28850 5.02303 0.002848 0.003981 0.002991
20.77739 15.33109 6.91509 0.009208 0.006710 -0.005241
11.78872 9.53127 5.97587 -0.043542 -0.016689 0.008492
10.30516 9.20377 8.49842 -0.006162 0.002260 0.007989
14.05539 11.09658 5.43379 -0.079558 0.063502 -0.078239
17.78498 7.39858 6.85417 -0.015656 -0.036887 -0.095295
18.10079 7.70687 9.75206 -0.026880 -0.005582 -0.043337
18.24703 5.15924 4.96398 0.006906 -0.019315 -0.010095
6.03844 9.97331 5.71383 -0.001791 0.001212 -0.000015
6.62210 11.56230 5.19937 0.001031 0.003463 -0.003129
7.61703 10.87002 2.28137 0.000979 -0.000137 -0.003217
7.79101 7.48250 5.09167 -0.003717 -0.005304 0.004326
8.89710 7.56150 3.70309 -0.001631 -0.000599 0.000068
7.14228 7.60020 3.43398 -0.002944 0.002286 -0.002033
3.24419 9.24506 2.60509 0.001188 0.001699 0.000559
3.57351 8.76614 4.28879 -0.000203 0.002256 -0.001506
4.71184 8.32491 3.00156 -0.002905 -0.004654 -0.000359
5.16553 11.69415 1.55955 -0.007233 0.003621 -0.001531
3.07398 11.69066 4.41723 -0.002785 -0.008616 0.004720
11.23968 11.18938 4.00317 0.000263 0.000857 -0.004098
10.71441 11.96639 6.26612 0.000733 0.007674 0.010169
14.14449 8.45625 6.14969 -0.006995 0.026093 -0.019951
13.48735 9.15109 3.90828 -0.021935 -0.061537 -0.069160
10.23516 7.46466 6.61285 0.000430 0.000453 0.001806
12.36346 7.76268 7.80581 -0.001001 0.003160 -0.002986
9.35703 9.53357 8.33387 -0.010877 0.001313 -0.003136
10.78536 9.81173 9.15786 0.001203 0.008029 0.007818
14.76545 11.39173 4.76608 -0.014462 -0.040626 -0.072562
14.23163 11.53918 6.33223 -0.156913 0.015997 -0.027517
19.29559 12.80141 8.44853 0.006132 -0.000597 -0.004115
20.44248 12.39612 7.16625 0.040405 0.014074 -0.001260
18.53492 12.50627 4.66286 -0.014998 -0.016625 0.008608
16.53268 11.42081 8.46529 0.066824 0.038818 0.103928
15.89548 10.87288 6.90903 0.083642 -0.066214 0.043052
16.09447 12.61423 7.21113 0.027369 -0.000651 0.032324
17.89836 16.52152 6.91011 0.002142 0.001458 0.000409
17.98276 15.62339 8.44549 0.001605 0.003518 -0.001120
16.95922 15.03006 7.12332 0.002825 0.002535 0.001284
19.46034 15.03625 4.45381 0.000489 -0.003777 -0.001837
20.78765 16.03181 7.58447 0.002205 0.005012 0.001061
19.49022 8.34100 5.12904 -0.004281 0.001377 0.000543
20.31954 8.03496 7.40256 -0.002897 0.005233 -0.006014
15.94449 5.77418 6.01755 0.005022 0.000095 0.002971
16.95230 7.27082 4.33142 0.005542 -0.008673 0.014853
15.92792 8.31973 8.54489 -0.022821 0.008717 -0.000128
16.52811 5.94260 8.62594 -0.004855 -0.003178 -0.011036
18.29735 8.67921 9.97855 -0.009338 -0.031372 -0.012334
18.91160 7.12454 9.95134 -0.030387 0.020206 -0.013146
18.98592 5.38119 4.30128 0.005949 0.002084 -0.013311
18.53367 4.40446 5.58276 0.000715 -0.019808 0.002754
-----------------------------------------------------------------------------------
total drift: -0.028923 -0.013937 0.025684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4079426050 eV
energy without entropy= -383.4579128184 energy(sigma->0) = -383.42459934
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.674 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.905
10 0.679 0.987 0.240 1.906
11 0.679 0.982 0.235 1.896
12 0.666 0.963 0.337 1.966
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.241 2.954 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 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.196 0.006 3.176
26 0.963 2.235 0.014 3.213
27 0.966 2.236 0.014 3.216
28 0.975 2.196 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 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 0.153
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 0.166
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 0.162 0.002 0.000 0.164
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 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 721.427
User time (sec): 651.809
System time (sec): 69.618
Elapsed time (sec): 723.740
Maximum memory used (kb): 1305068.
Average memory used (kb): N/A
Minor page faults: 369652
Major page faults: 0
Voluntary context switches: 12581