./iterations/neb0_image04_iter17_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:47:56
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.581 0.496- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72
27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.314- 27 1.02
51 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.568- 5 1.10
56 0.532 0.543 0.465- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210295180 0.527773360 0.318236570
0.262258690 0.397599600 0.269441240
0.132059580 0.456541660 0.219555500
0.649973240 0.638114280 0.494385240
0.553751060 0.580530710 0.496411180
0.599961750 0.775204170 0.494251900
0.264207150 0.490763920 0.276474610
0.163618950 0.536235800 0.237250840
0.355666620 0.540012550 0.352546170
0.444604440 0.475303490 0.352938740
0.370045310 0.422859800 0.476978600
0.610587810 0.574301660 0.446648350
0.647542220 0.724725140 0.449523210
0.640738390 0.421602730 0.442944180
0.575840570 0.320208150 0.372459970
0.570691270 0.366101900 0.567491600
0.276765910 0.523723170 0.178578940
0.304196530 0.511071110 0.347346740
0.188108210 0.562090160 0.142959820
0.128271230 0.597309780 0.264293500
0.607944180 0.582573190 0.336953150
0.630202180 0.499521480 0.470827110
0.643332100 0.713928700 0.339061710
0.695127190 0.766126960 0.465192990
0.390343100 0.477074010 0.394227990
0.340906480 0.460646630 0.562340240
0.466164890 0.555229720 0.358405090
0.595374330 0.369465210 0.461051660
0.605929340 0.384867090 0.654486250
0.610849620 0.257515650 0.335151180
0.198692130 0.499142110 0.376697820
0.218163260 0.578600010 0.342400150
0.251293970 0.543992550 0.147851590
0.257099810 0.374568100 0.335235870
0.293968920 0.378522400 0.242707490
0.235487970 0.380494290 0.224755990
0.105552050 0.462752270 0.169482700
0.116517540 0.438801650 0.281740080
0.154456840 0.416728830 0.195929560
0.169594410 0.585190990 0.099796240
0.099874680 0.584980730 0.290308070
0.372074040 0.559959510 0.262730020
0.354559400 0.598821240 0.413581440
0.468883600 0.423261110 0.405762470
0.446956530 0.458000820 0.256345630
0.338586620 0.373715950 0.436650680
0.409537230 0.388596710 0.516179690
0.309293370 0.477143640 0.551391590
0.356894880 0.491060430 0.606321600
0.489640910 0.570031130 0.313506210
0.472017370 0.577417800 0.418293030
0.645790610 0.639597080 0.567453190
0.684021720 0.619366830 0.481947580
0.620411670 0.624829200 0.315029330
0.553632810 0.570583520 0.568485320
0.532133390 0.543161030 0.464522930
0.539040420 0.630259230 0.484933100
0.599200960 0.825629190 0.464845150
0.602010050 0.780709880 0.567206540
0.567886980 0.751053530 0.479085650
0.651275170 0.751350900 0.301083260
0.695510960 0.801145470 0.509847770
0.652264520 0.416589990 0.346179090
0.679937620 0.401249820 0.497742110
0.534062320 0.288229310 0.405310790
0.567651040 0.363064100 0.292883550
0.533498090 0.415477120 0.573785380
0.553540130 0.296634950 0.579183490
0.612507790 0.433476610 0.669356110
0.632966810 0.355788700 0.667597340
0.635460080 0.268583940 0.290878620
0.620371680 0.219718490 0.376369640
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)
0.21029518 0.52777336 0.31823657
0.26225869 0.39759960 0.26944124
0.13205958 0.45654166 0.21955550
0.64997324 0.63811428 0.49438524
0.55375106 0.58053071 0.49641118
0.59996175 0.77520417 0.49425190
0.26420715 0.49076392 0.27647461
0.16361895 0.53623580 0.23725084
0.35566662 0.54001255 0.35254617
0.44460444 0.47530349 0.35293874
0.37004531 0.42285980 0.47697860
0.61058781 0.57430166 0.44664835
0.64754222 0.72472514 0.44952321
0.64073839 0.42160273 0.44294418
0.57584057 0.32020815 0.37245997
0.57069127 0.36610190 0.56749160
0.27676591 0.52372317 0.17857894
0.30419653 0.51107111 0.34734674
0.18810821 0.56209016 0.14295982
0.12827123 0.59730978 0.26429350
0.60794418 0.58257319 0.33695315
0.63020218 0.49952148 0.47082711
0.64333210 0.71392870 0.33906171
0.69512719 0.76612696 0.46519299
0.39034310 0.47707401 0.39422799
0.34090648 0.46064663 0.56234024
0.46616489 0.55522972 0.35840509
0.59537433 0.36946521 0.46105166
0.60592934 0.38486709 0.65448625
0.61084962 0.25751565 0.33515118
0.19869213 0.49914211 0.37669782
0.21816326 0.57860001 0.34240015
0.25129397 0.54399255 0.14785159
0.25709981 0.37456810 0.33523587
0.29396892 0.37852240 0.24270749
0.23548797 0.38049429 0.22475599
0.10555205 0.46275227 0.16948270
0.11651754 0.43880165 0.28174008
0.15445684 0.41672883 0.19592956
0.16959441 0.58519099 0.09979624
0.09987468 0.58498073 0.29030807
0.37207404 0.55995951 0.26273002
0.35455940 0.59882124 0.41358144
0.46888360 0.42326111 0.40576247
0.44695653 0.45800082 0.25634563
0.33858662 0.37371595 0.43665068
0.40953723 0.38859671 0.51617969
0.30929337 0.47714364 0.55139159
0.35689488 0.49106043 0.60632160
0.48964091 0.57003113 0.31350621
0.47201737 0.57741780 0.41829303
0.64579061 0.63959708 0.56745319
0.68402172 0.61936683 0.48194758
0.62041167 0.62482920 0.31502933
0.55363281 0.57058352 0.56848532
0.53213339 0.54316103 0.46452293
0.53904042 0.63025923 0.48493310
0.59920096 0.82562919 0.46484515
0.60201005 0.78070988 0.56720654
0.56788698 0.75105353 0.47908565
0.65127517 0.75135090 0.30108326
0.69551096 0.80114547 0.50984777
0.65226452 0.41658999 0.34617909
0.67993762 0.40124982 0.49774211
0.53406232 0.28822931 0.40531079
0.56765104 0.36306410 0.29288355
0.53349809 0.41547712 0.57378538
0.55354013 0.29663495 0.57918349
0.61250779 0.43347661 0.66935611
0.63296681 0.35578870 0.66759734
0.63546008 0.26858394 0.29087862
0.62037168 0.21971849 0.37636964
position of ions in cartesian coordinates (Angst):
6.30885540 10.55546720 4.77354855
7.86776070 7.95199200 4.04161860
3.96178740 9.13083320 3.29333250
19.49919720 12.76228560 7.41577860
16.61253180 11.61061420 7.44616770
17.99885250 15.50408340 7.41377850
7.92621450 9.81527840 4.14711915
4.90856850 10.72471600 3.55876260
10.66999860 10.80025100 5.28819255
13.33813320 9.50606980 5.29408110
11.10135930 8.45719600 7.15467900
18.31763430 11.48603320 6.69972525
19.42626660 14.49450280 6.74284815
19.22215170 8.43205460 6.64416270
17.27521710 6.40416300 5.58689955
17.12073810 7.32203800 8.51237400
8.30297730 10.47446340 2.67868410
9.12589590 10.22142220 5.21020110
5.64324630 11.24180320 2.14439730
3.84813690 11.94619560 3.96440250
18.23832540 11.65146380 5.05429725
18.90606540 9.99042960 7.06240665
19.29996300 14.27857400 5.08592565
20.85381570 15.32253920 6.97789485
11.71029300 9.54148020 5.91341985
10.22719440 9.21293260 8.43510360
13.98494670 11.10459440 5.37607635
17.86122990 7.38930420 6.91577490
18.17788020 7.69734180 9.81729375
18.32548860 5.15031300 5.02726770
5.96076390 9.98284220 5.65046730
6.54489780 11.57200020 5.13600225
7.53881910 10.87985100 2.21777385
7.71299430 7.49136200 5.02853805
8.81906760 7.57044800 3.64061235
7.06463910 7.60988580 3.37133985
3.16656150 9.25504540 2.54224050
3.49552620 8.77603300 4.22610120
4.63370520 8.33457660 2.93894340
5.08783230 11.70381980 1.49694360
2.99624040 11.69961460 4.35462105
11.16222120 11.19919020 3.94095030
10.63678200 11.97642480 6.20372160
14.06650800 8.46522220 6.08643705
13.40869590 9.16001640 3.84518445
10.15759860 7.47431900 6.54976020
12.28611690 7.77193420 7.74269535
9.27880110 9.54287280 8.27087385
10.70684640 9.82120860 9.09482400
14.68922730 11.40062260 4.70259315
14.16052110 11.54835600 6.27439545
19.37371830 12.79194160 8.51179785
20.52065160 12.38733660 7.22921370
18.61235010 12.49658400 4.72543995
16.60898430 11.41167040 8.52727980
15.96400170 10.86322060 6.96784395
16.17121260 12.60518460 7.27399650
17.97602880 16.51258380 6.97267725
18.06030150 15.61419760 8.50809810
17.03660940 15.02107060 7.18628475
19.53825510 15.02701800 4.51624890
20.86532880 16.02290940 7.64771655
19.56793560 8.33179980 5.19268635
20.39812860 8.02499640 7.46613165
16.02186960 5.76458620 6.07966185
17.02953120 7.26128200 4.39325325
16.00494270 8.30954240 8.60678070
16.60620390 5.93269900 8.68775235
18.37523370 8.66953220 10.04034165
18.98900430 7.11577400 10.01396010
19.06380240 5.37167880 4.36317930
18.61115040 4.39436980 5.64554460
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2386
Maximum index for augmentation-charges 1428 (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) : 0.1449715E+04 (-0.4420250E+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 = 14405.67238631
-Hartree energ DENC = -19923.20429898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96131623
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01019569
eigenvalues EBANDS = -1102.57486716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.71468428 eV
energy without entropy = 1449.70448859 energy(sigma->0) = 1449.71128572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224344E+04 (-0.1149619E+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 = 14405.67238631
-Hartree energ DENC = -19923.20429898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96131623
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05527971
eigenvalues EBANDS = -2326.96370084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.37093462 eV
energy without entropy = 225.31565491 energy(sigma->0) = 225.35250805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877743E+03 (-0.5844618E+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 = 14405.67238631
-Hartree energ DENC = -19923.20429898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96131623
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02184719
eigenvalues EBANDS = -2914.70459702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.40339408 eV
energy without entropy = -362.42524127 energy(sigma->0) = -362.41067647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7092494E+02 (-0.7066442E+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 = 14405.67238631
-Hartree energ DENC = -19923.20429898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96131623
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926749
eigenvalues EBANDS = -2985.64695418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.32833095 eV
energy without entropy = -433.36759844 energy(sigma->0) = -433.34142011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587516E+01 (-0.1585080E+01)
number of electron 184.0000087 magnetization
augmentation part 8.2851593 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01
rms(prec ) = 0.44215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -19923.20429898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96131623
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03953584
eigenvalues EBANDS = -2987.23473901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91584742 eV
energy without entropy = -434.95538326 energy(sigma->0) = -434.92902604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4589255E+02 (-0.1476553E+02)
number of electron 184.0000072 magnetization
augmentation part 6.3924036 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20351.68228658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24471095
PAW double counting = 10126.03862291 -9980.54804894
entropy T*S EENTRO = 0.04968659
eigenvalues EBANDS = -2533.04007637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02329954 eV
energy without entropy = -389.07298613 energy(sigma->0) = -389.03986174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3452829E+01 (-0.1346587E+01)
number of electron 184.0000070 magnetization
augmentation part 6.1003344 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20494.71532356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44497789
PAW double counting = 15027.13355552 -14882.36639027
entropy T*S EENTRO = 0.02959811
eigenvalues EBANDS = -2394.01097981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57047022 eV
energy without entropy = -385.60006833 energy(sigma->0) = -385.58033626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1462978E+01 (-0.2159985E+00)
number of electron 184.0000071 magnetization
augmentation part 6.1959033 magnetization
Broyden mixing:
rms(total) = 0.43374E+00 rms(broyden)= 0.43367E+00
rms(prec ) = 0.45302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.2725 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20568.06029365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41602232
PAW double counting = 17243.87821633 -17099.32191714
entropy T*S EENTRO = 0.04014630
eigenvalues EBANDS = -2322.97375796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10749190 eV
energy without entropy = -384.14763820 energy(sigma->0) = -384.12087400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5404619E+00 (-0.1552277E+00)
number of electron 184.0000070 magnetization
augmentation part 6.1688201 magnetization
Broyden mixing:
rms(total) = 0.13471E+00 rms(broyden)= 0.13456E+00
rms(prec ) = 0.15357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
2.2855 1.1105 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20650.82577576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59688887
PAW double counting = 18934.79285480 -18790.54319454
entropy T*S EENTRO = 0.02528426
eigenvalues EBANDS = -2243.52717956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56703004 eV
energy without entropy = -383.59231430 energy(sigma->0) = -383.57545812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6648498E-01 (-0.3299373E-01)
number of electron 184.0000071 magnetization
augmentation part 6.1608088 magnetization
Broyden mixing:
rms(total) = 0.10799E+00 rms(broyden)= 0.10779E+00
rms(prec ) = 0.12500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.3141 1.0823 1.0393 0.7579 0.7579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20667.67999237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02248849
PAW double counting = 18991.82045019 -18847.54096933
entropy T*S EENTRO = 0.03730690
eigenvalues EBANDS = -2227.07392084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50054506 eV
energy without entropy = -383.53785195 energy(sigma->0) = -383.51298069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2398117E-01 (-0.2911113E-01)
number of electron 184.0000069 magnetization
augmentation part 6.1562925 magnetization
Broyden mixing:
rms(total) = 0.10233E+00 rms(broyden)= 0.10210E+00
rms(prec ) = 0.12010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
2.2625 1.0962 1.0962 1.2967 0.9224 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20676.45792652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22974582
PAW double counting = 19023.28076234 -18878.98049449
entropy T*S EENTRO = 0.04429905
eigenvalues EBANDS = -2218.50704200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47656389 eV
energy without entropy = -383.52086294 energy(sigma->0) = -383.49133024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1688728E-01 (-0.2980751E-01)
number of electron 184.0000070 magnetization
augmentation part 6.1596756 magnetization
Broyden mixing:
rms(total) = 0.95414E-01 rms(broyden)= 0.95136E-01
rms(prec ) = 0.10872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.1228 1.8025 1.0621 1.0621 0.7256 0.7256 0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20690.95316411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44742189
PAW double counting = 19010.47556029 -18866.12001350
entropy T*S EENTRO = 0.04319571
eigenvalues EBANDS = -2204.26676879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45967660 eV
energy without entropy = -383.50287231 energy(sigma->0) = -383.47407517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2288057E-01 (-0.1419410E-01)
number of electron 184.0000071 magnetization
augmentation part 6.1551647 magnetization
Broyden mixing:
rms(total) = 0.67160E-01 rms(broyden)= 0.66898E-01
rms(prec ) = 0.80039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
2.1239 2.1239 1.0819 1.0819 0.7495 0.7495 0.4326 0.4326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20700.55324915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62254874
PAW double counting = 19000.01718034 -18855.63972693
entropy T*S EENTRO = 0.04714521
eigenvalues EBANDS = -2194.84478614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43679603 eV
energy without entropy = -383.48394125 energy(sigma->0) = -383.45251111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1177307E-01 (-0.5129232E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1535604 magnetization
Broyden mixing:
rms(total) = 0.44700E-01 rms(broyden)= 0.44595E-01
rms(prec ) = 0.55206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
2.5208 2.5208 1.1023 1.1023 0.8921 0.8921 0.8259 0.4002 0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20712.44274699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81547617
PAW double counting = 18991.31535136 -18846.91108413
entropy T*S EENTRO = 0.04639152
eigenvalues EBANDS = -2183.16250281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42502296 eV
energy without entropy = -383.47141448 energy(sigma->0) = -383.44048680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3641275E-02 (-0.2153244E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1509561 magnetization
Broyden mixing:
rms(total) = 0.36668E-01 rms(broyden)= 0.36467E-01
rms(prec ) = 0.43834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
2.6466 2.6466 1.1193 1.1193 0.9741 0.8397 0.8397 0.5975 0.4173 0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20729.60770027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06421195
PAW double counting = 18970.56365356 -18826.12616297
entropy T*S EENTRO = 0.04880115
eigenvalues EBANDS = -2166.27827702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42138169 eV
energy without entropy = -383.47018284 energy(sigma->0) = -383.43764874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1682332E-02 (-0.1319880E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1501602 magnetization
Broyden mixing:
rms(total) = 0.18948E-01 rms(broyden)= 0.18888E-01
rms(prec ) = 0.25668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
2.9479 2.6813 0.8796 0.8796 1.0813 1.0813 0.9498 0.9498 0.5912 0.4084
0.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20735.62864256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13580592
PAW double counting = 18962.35354520 -18817.90983261
entropy T*S EENTRO = 0.05027079
eigenvalues EBANDS = -2160.33830267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42306402 eV
energy without entropy = -383.47333480 energy(sigma->0) = -383.43982095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5094886E-02 (-0.4067127E-03)
number of electron 184.0000070 magnetization
augmentation part 6.1492717 magnetization
Broyden mixing:
rms(total) = 0.12761E-01 rms(broyden)= 0.12750E-01
rms(prec ) = 0.18145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
3.4287 2.5332 1.2764 1.2764 1.0790 0.9105 0.9105 0.8858 0.8858 0.5323
0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20742.51253595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19585906
PAW double counting = 18946.58865910 -18802.13632980
entropy T*S EENTRO = 0.05065596
eigenvalues EBANDS = -2153.52855919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42815890 eV
energy without entropy = -383.47881486 energy(sigma->0) = -383.44504422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9068782E-02 (-0.5097498E-03)
number of electron 184.0000070 magnetization
augmentation part 6.1487545 magnetization
Broyden mixing:
rms(total) = 0.19703E-01 rms(broyden)= 0.19661E-01
rms(prec ) = 0.22580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
3.4526 2.5263 1.2145 1.2145 0.9770 0.9770 1.0256 0.8290 0.8290 0.4891
0.4891 0.3976 0.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20749.44153580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25231422
PAW double counting = 18939.30018400 -18794.84488680
entropy T*S EENTRO = 0.04915154
eigenvalues EBANDS = -2146.66654675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43722768 eV
energy without entropy = -383.48637923 energy(sigma->0) = -383.45361153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1583618E-03 (-0.9178852E-04)
number of electron 184.0000070 magnetization
augmentation part 6.1493342 magnetization
Broyden mixing:
rms(total) = 0.99390E-02 rms(broyden)= 0.99191E-02
rms(prec ) = 0.13285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
3.7379 2.5015 1.4227 1.4227 0.8822 0.8822 1.0336 1.0336 0.8168 0.8168
0.4048 0.4048 0.4813 0.4813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20749.60481235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25251986
PAW double counting = 18939.48938494 -18795.03304925
entropy T*S EENTRO = 0.05000800
eigenvalues EBANDS = -2146.50521242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43706932 eV
energy without entropy = -383.48707732 energy(sigma->0) = -383.45373865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8912191E-02 (-0.1130371E-03)
number of electron 184.0000070 magnetization
augmentation part 6.1488074 magnetization
Broyden mixing:
rms(total) = 0.10200E-01 rms(broyden)= 0.10189E-01
rms(prec ) = 0.12236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
4.6445 2.4989 2.1559 0.9883 0.9883 1.1421 1.0043 1.0043 0.9215 0.8659
0.8659 0.4791 0.4791 0.4017 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20754.47208258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27920501
PAW double counting = 18939.37657106 -18794.92027529
entropy T*S EENTRO = 0.04976474
eigenvalues EBANDS = -2141.67325636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44598151 eV
energy without entropy = -383.49574626 energy(sigma->0) = -383.46256976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7171855E-02 (-0.1064532E-03)
number of electron 184.0000070 magnetization
augmentation part 6.1486159 magnetization
Broyden mixing:
rms(total) = 0.73395E-02 rms(broyden)= 0.73339E-02
rms(prec ) = 0.86625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
5.2012 2.5282 1.9121 1.9121 1.1227 1.1227 1.0726 1.0726 0.9031 0.9031
0.7572 0.7572 0.4829 0.4829 0.4038 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20758.57284450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29742966
PAW double counting = 18937.19455703 -18792.73671165
entropy T*S EENTRO = 0.04968985
eigenvalues EBANDS = -2137.59936567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45315337 eV
energy without entropy = -383.50284322 energy(sigma->0) = -383.46971665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7661757E-02 (-0.1924012E-03)
number of electron 184.0000070 magnetization
augmentation part 6.1484827 magnetization
Broyden mixing:
rms(total) = 0.68533E-02 rms(broyden)= 0.68210E-02
rms(prec ) = 0.77117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
5.8493 2.5936 2.5667 1.6242 1.2483 1.2483 0.9644 0.9644 1.0507 1.0507
0.8085 0.8085 0.5884 0.4743 0.4743 0.4054 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20760.70128790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29747223
PAW double counting = 18937.73451904 -18793.27574843
entropy T*S EENTRO = 0.05044677
eigenvalues EBANDS = -2135.48030874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46081513 eV
energy without entropy = -383.51126189 energy(sigma->0) = -383.47763072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3981351E-02 (-0.3214392E-04)
number of electron 184.0000070 magnetization
augmentation part 6.1483333 magnetization
Broyden mixing:
rms(total) = 0.60481E-02 rms(broyden)= 0.60452E-02
rms(prec ) = 0.65947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
6.5161 3.0216 2.4781 1.3401 1.3401 1.3710 1.0491 1.0491 1.1053 1.1053
0.8570 0.8570 0.6802 0.6802 0.4046 0.4046 0.4832 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20761.75060635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29482326
PAW double counting = 18939.28776565 -18794.82923944
entropy T*S EENTRO = 0.05036980
eigenvalues EBANDS = -2134.43200132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46479648 eV
energy without entropy = -383.51516628 energy(sigma->0) = -383.48158641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2280984E-02 (-0.1426163E-04)
number of electron 184.0000070 magnetization
augmentation part 6.1485488 magnetization
Broyden mixing:
rms(total) = 0.24578E-02 rms(broyden)= 0.24468E-02
rms(prec ) = 0.28652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
7.1507 3.2744 2.3896 1.6789 1.4121 1.4121 1.2193 1.2193 0.9465 0.9465
0.8795 0.8795 0.8205 0.7385 0.7385 0.4815 0.4815 0.4047 0.4047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20762.23854827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29124359
PAW double counting = 18939.38245981 -18794.92305597
entropy T*S EENTRO = 0.05022211
eigenvalues EBANDS = -2133.94349065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46707746 eV
energy without entropy = -383.51729957 energy(sigma->0) = -383.48381816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1687405E-02 (-0.1233550E-04)
number of electron 184.0000070 magnetization
augmentation part 6.1485974 magnetization
Broyden mixing:
rms(total) = 0.22770E-02 rms(broyden)= 0.22679E-02
rms(prec ) = 0.25578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
7.2284 3.2687 2.3480 1.7852 1.7852 1.2512 1.2512 1.2376 1.0896 1.0896
0.8683 0.8683 0.7818 0.7818 0.7962 0.7006 0.4047 0.4047 0.4815 0.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20762.55373828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28853827
PAW double counting = 18939.89122174 -18795.43150243
entropy T*S EENTRO = 0.05011580
eigenvalues EBANDS = -2133.62749187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46876487 eV
energy without entropy = -383.51888066 energy(sigma->0) = -383.48547013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8750277E-03 (-0.2733768E-05)
number of electron 184.0000070 magnetization
augmentation part 6.1484875 magnetization
Broyden mixing:
rms(total) = 0.12114E-02 rms(broyden)= 0.12026E-02
rms(prec ) = 0.14395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
7.5627 3.5198 2.2943 2.2943 2.3014 1.3069 1.3069 1.2048 0.8845 0.8845
0.9473 0.9473 0.9337 0.9337 0.8330 0.6878 0.6878 0.4815 0.4815 0.4047
0.4047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20762.63380641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28781755
PAW double counting = 18940.35460929 -18795.89505535
entropy T*S EENTRO = 0.05006523
eigenvalues EBANDS = -2133.54736212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46963989 eV
energy without entropy = -383.51970512 energy(sigma->0) = -383.48632830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1084796E-02 (-0.5472453E-05)
number of electron 184.0000070 magnetization
augmentation part 6.1484203 magnetization
Broyden mixing:
rms(total) = 0.14534E-02 rms(broyden)= 0.14523E-02
rms(prec ) = 0.16230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
7.8306 4.2906 2.3981 2.3981 1.6018 1.6018 1.2686 1.2686 1.1053 1.1053
1.1048 0.8744 0.8744 0.8615 0.8615 0.7372 0.7372 0.7229 0.4047 0.4047
0.4816 0.4816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20762.71698508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28574731
PAW double counting = 18941.02589839 -18796.56632014
entropy T*S EENTRO = 0.05004320
eigenvalues EBANDS = -2133.46320029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47072469 eV
energy without entropy = -383.52076789 energy(sigma->0) = -383.48740576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4139926E-03 (-0.2106530E-05)
number of electron 184.0000070 magnetization
augmentation part 6.1484324 magnetization
Broyden mixing:
rms(total) = 0.57593E-03 rms(broyden)= 0.56788E-03
rms(prec ) = 0.66070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
8.0359 4.2357 2.5159 2.5159 1.7479 1.7479 1.1684 1.1684 1.2235 1.2235
0.9879 0.9879 0.8644 0.8644 0.9985 0.8091 0.8091 0.7177 0.7177 0.4047
0.4047 0.4816 0.4816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20762.74638324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28447396
PAW double counting = 18941.48230759 -18797.02274636
entropy T*S EENTRO = 0.05013743
eigenvalues EBANDS = -2133.43301997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47113868 eV
energy without entropy = -383.52127611 energy(sigma->0) = -383.48785116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1890863E-03 (-0.8298083E-06)
number of electron 184.0000070 magnetization
augmentation part 6.1484496 magnetization
Broyden mixing:
rms(total) = 0.44616E-03 rms(broyden)= 0.44558E-03
rms(prec ) = 0.51722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
8.3172 5.1581 2.6788 2.6788 1.6708 1.6708 1.3809 1.3809 1.4235 1.0149
1.0149 1.0164 1.0164 0.8600 0.8600 0.8799 0.8799 0.7429 0.7429 0.7108
0.4047 0.4047 0.4816 0.4816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20762.77152505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28407761
PAW double counting = 18940.93509314 -18796.47537246
entropy T*S EENTRO = 0.05012139
eigenvalues EBANDS = -2133.40781431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47132777 eV
energy without entropy = -383.52144916 energy(sigma->0) = -383.48803490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1865671E-03 (-0.7620052E-06)
number of electron 184.0000070 magnetization
augmentation part 6.1484280 magnetization
Broyden mixing:
rms(total) = 0.35494E-03 rms(broyden)= 0.35440E-03
rms(prec ) = 0.40517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5796
8.4880 5.3129 2.7413 2.7413 1.8492 1.5886 1.5886 1.2526 1.1235 1.1235
1.0756 1.0756 0.9697 0.9697 0.8734 0.8734 0.8969 0.8969 0.7844 0.7464
0.7464 0.4047 0.4047 0.4816 0.4816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20762.78495335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28395725
PAW double counting = 18940.92192648 -18796.46231043
entropy T*S EENTRO = 0.05010333
eigenvalues EBANDS = -2133.39432953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47151434 eV
energy without entropy = -383.52161767 energy(sigma->0) = -383.48821545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5940143E-04 (-0.2716296E-06)
number of electron 184.0000070 magnetization
augmentation part 6.1484241 magnetization
Broyden mixing:
rms(total) = 0.28655E-03 rms(broyden)= 0.28565E-03
rms(prec ) = 0.32318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6065
8.5411 5.7160 2.9077 2.5930 1.9690 1.9690 1.5237 1.5237 1.2319 1.2319
1.0239 1.0239 0.8728 0.8728 0.9151 0.9151 1.0179 0.9261 0.9261 0.7638
0.7638 0.7676 0.4047 0.4047 0.4816 0.4816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20762.79901680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28415071
PAW double counting = 18940.87314246 -18796.41357566
entropy T*S EENTRO = 0.05009389
eigenvalues EBANDS = -2133.38046024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47157374 eV
energy without entropy = -383.52166763 energy(sigma->0) = -383.48827170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4996579E-04 (-0.2307896E-06)
number of electron 184.0000070 magnetization
augmentation part 6.1484241 magnetization
Broyden mixing:
rms(total) = 0.16158E-03 rms(broyden)= 0.16075E-03
rms(prec ) = 0.18063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
8.6582 6.0627 3.4457 2.5031 2.1283 2.1283 1.5131 1.5131 1.2766 1.2766
1.0404 1.0404 1.1330 1.1330 0.9966 0.9966 0.8740 0.8740 0.8719 0.8719
0.7448 0.7448 0.7346 0.4047 0.4047 0.4816 0.4816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20762.80066138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28408222
PAW double counting = 18940.88980613 -18796.43029160
entropy T*S EENTRO = 0.05010866
eigenvalues EBANDS = -2133.37875964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47162370 eV
energy without entropy = -383.52173236 energy(sigma->0) = -383.48832659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3251216E-04 (-0.1442149E-06)
number of electron 184.0000070 magnetization
augmentation part 6.1484194 magnetization
Broyden mixing:
rms(total) = 0.14262E-03 rms(broyden)= 0.14235E-03
rms(prec ) = 0.15444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
8.7589 6.4439 3.7981 2.5668 2.5668 1.8422 1.8422 1.4864 1.4864 1.2033
1.2033 1.0611 1.0611 0.8718 0.8718 1.1378 0.9115 0.9115 0.9885 0.9885
0.7667 0.7667 0.7642 0.7642 0.4816 0.4816 0.4047 0.4047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20762.80997625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28414469
PAW double counting = 18940.79972101 -18796.34021143
entropy T*S EENTRO = 0.05011525
eigenvalues EBANDS = -2133.36954140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47165622 eV
energy without entropy = -383.52177147 energy(sigma->0) = -383.48836130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9790625E-05 (-0.6796002E-07)
number of electron 184.0000070 magnetization
augmentation part 6.1484194 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.67238631
-Hartree energ DENC = -20762.81178503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28407079
PAW double counting = 18940.76795867 -18796.30842998
entropy T*S EENTRO = 0.05011840
eigenvalues EBANDS = -2133.36769077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47166601 eV
energy without entropy = -383.52178441 energy(sigma->0) = -383.48837214
--------------------------------------------------------------------------------------------------------
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 -57.5819 2 -57.4170 3 -57.9643 4 -57.6525 5 -57.5648
6 -58.0292 7 -93.0616 8 -93.5190 9 -93.0452 10 -92.7789
11 -92.7653 12 -93.1846 13 -93.5821 14 -93.1365 15 -92.8205
16 -92.7873 17 -79.3634 18 -79.7083 19 -80.4297 20 -80.2425
21 -79.5332 22 -79.8182 23 -80.5098 24 -80.2987 25 -71.9738
26 -72.2151 27 -72.2370 28 -71.9348 29 -72.1500 30 -72.3253
31 -41.6995 32 -41.6052 33 -43.4091 34 -41.2157 35 -41.1712
36 -41.2754 37 -41.7611 38 -41.7974 39 -41.7308 40 -44.7541
41 -44.6892 42 -39.7495 43 -39.7318 44 -39.7085 45 -39.7625
46 -39.7129 47 -39.7974 48 -42.9123 49 -42.9305 50 -42.8939
51 -42.9614 52 -41.7766 53 -41.6914 54 -43.5596 55 -41.4018
56 -41.3531 57 -41.4954 58 -41.8234 59 -41.8514 60 -41.8010
61 -44.8303 62 -44.7400 63 -39.9175 64 -39.8435 65 -39.8393
66 -39.8272 67 -39.7337 68 -39.7926 69 -42.9072 70 -42.9102
71 -43.0314 72 -43.0508
E-fermi : -5.1794 XC(G=0): -1.0311 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0705 2.00000
2 -25.0055 2.00000
3 -24.5190 2.00000
4 -24.4492 2.00000
5 -24.1723 2.00000
6 -24.0591 2.00000
7 -23.6631 2.00000
8 -23.5271 2.00000
9 -20.5197 2.00000
10 -20.5122 2.00000
11 -20.3265 2.00000
12 -20.3225 2.00000
13 -19.5450 2.00000
14 -19.5406 2.00000
15 -17.3073 2.00000
16 -17.2262 2.00000
17 -16.8246 2.00000
18 -16.6976 2.00000
19 -16.4211 2.00000
20 -16.2730 2.00000
21 -13.7222 2.00000
22 -13.5929 2.00000
23 -13.3779 2.00000
24 -13.2294 2.00000
25 -12.8108 2.00000
26 -12.7579 2.00000
27 -12.5707 2.00000
28 -12.5120 2.00000
29 -12.2700 2.00000
30 -12.1365 2.00000
31 -11.7108 2.00000
32 -11.6215 2.00000
33 -11.4424 2.00000
34 -11.3385 2.00000
35 -11.3060 2.00000
36 -11.2845 2.00000
37 -10.5650 2.00000
38 -10.5179 2.00000
39 -10.2527 2.00000
40 -10.1742 2.00000
41 -10.0216 2.00000
42 -9.9209 2.00000
43 -9.8607 2.00000
44 -9.7823 2.00000
45 -9.6600 2.00000
46 -9.6434 2.00000
47 -9.5509 2.00000
48 -9.5177 2.00000
49 -9.4486 2.00000
50 -9.3896 2.00000
51 -9.2926 2.00000
52 -9.2028 2.00000
53 -9.1585 2.00000
54 -9.0979 2.00000
55 -9.0762 2.00000
56 -8.9372 2.00000
57 -8.8151 2.00000
58 -8.7124 2.00000
59 -8.6384 2.00000
60 -8.6365 2.00000
61 -8.4789 2.00000
62 -8.4449 2.00000
63 -8.2231 2.00000
64 -8.1807 2.00000
65 -8.1093 2.00000
66 -8.0698 2.00000
67 -7.9238 2.00000
68 -7.9218 2.00000
69 -7.8645 2.00000
70 -7.7867 2.00000
71 -7.5317 2.00000
72 -7.4664 2.00000
73 -7.4393 2.00000
74 -7.3491 2.00000
75 -7.2005 2.00000
76 -7.1134 2.00000
77 -7.0642 2.00000
78 -7.0325 2.00000
79 -6.8833 2.00000
80 -6.8503 2.00000
81 -6.7813 2.00000
82 -6.7277 2.00000
83 -6.7147 2.00000
84 -6.5609 2.00000
85 -6.1028 2.00000
86 -6.0527 2.00000
87 -5.9471 2.00000
88 -5.8891 2.00001
89 -5.3876 2.05770
90 -5.3875 2.05761
91 -5.3400 1.98156
92 -5.3148 1.90312
93 -0.8339 -0.00000
94 -0.7618 -0.00000
95 -0.3730 -0.00000
96 -0.3117 -0.00000
97 -0.1964 -0.00000
98 -0.1083 -0.00000
99 -0.0461 -0.00000
100 -0.0147 -0.00000
101 0.1508 0.00000
102 0.2521 0.00000
103 0.2868 0.00000
104 0.3427 0.00000
105 0.3859 0.00000
106 0.4077 0.00000
107 0.5232 0.00000
108 0.5351 0.00000
109 0.5608 0.00000
110 0.6140 0.00000
111 0.6516 0.00000
112 0.6689 0.00000
113 0.6779 0.00000
114 0.7051 0.00000
115 0.7522 0.00000
116 0.7798 0.00000
117 0.8071 0.00000
118 0.8210 0.00000
119 0.8397 0.00000
120 0.8565 0.00000
121 0.9111 0.00000
122 0.9223 0.00000
123 0.9363 0.00000
124 1.0521 0.00000
125 1.0657 0.00000
126 1.0833 0.00000
127 1.0963 0.00000
128 1.1189 0.00000
129 1.1618 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.999 0.002 0.004 -0.001 -0.005 -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 -4.314 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 -0.005 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
0.003 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.102 0.203 -0.037 0.015 0.031 -0.006
-3.072 1.329 -0.077 -0.160 0.035 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.035 -0.004 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -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 4996.29527 3985.28145 5424.08285 644.96161 -456.43180 1349.46582
Hartree 6973.21035 6118.89716 7670.70781 545.82895 -384.24852 1300.09756
E(xc) -723.88252 -724.18045 -723.98039 0.27377 -0.29949 -0.06137
Local -13960.82918-12093.21248-15062.42178 -1183.07031 818.99624 -2651.48012
n-local -65.30409 -62.92883 -64.63901 -0.09232 -0.24344 -1.37301
augment 10.94427 10.20035 10.07554 -0.35434 1.46232 -0.05002
Kinetic 2746.41147 2742.30875 2722.47150 -7.19859 20.81708 3.74615
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3916774 -10.8713064 -10.9407292 0.3487622 0.0523940 0.3450134
in kB -1.8499233 -1.9353067 -1.9476654 0.0620865 0.0093272 0.0614192
external PRESSURE = -1.9109651 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.978E+02 -.311E+02 -.107E+03 -.967E+02 0.297E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 0.947E-04 -.324E-04 0.166E-03
0.567E+02 0.183E+03 0.277E+02 -.564E+02 -.180E+03 -.275E+02 -.317E+00 -.305E+01 -.262E+00 0.157E-03 -.467E-04 0.913E-04
0.154E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.251E+00 0.122E-04 0.425E-05 0.192E-04
-.130E+03 -.302E+02 -.105E+03 0.127E+03 0.304E+02 0.102E+03 0.268E+01 -.182E+00 0.257E+01 -.109E-04 0.139E-03 -.345E-04
0.716E+02 -.608E+02 -.952E+02 -.687E+02 0.602E+02 0.940E+02 -.286E+01 0.603E+00 0.122E+01 -.359E-03 0.210E-03 -.993E-04
0.530E+02 -.150E+03 -.632E+02 -.508E+02 0.149E+03 0.620E+02 -.222E+01 0.166E+01 0.124E+01 -.830E-04 -.269E-05 0.677E-04
0.833E+02 0.547E+02 -.142E+01 -.855E+02 -.565E+02 -.187E+00 0.218E+01 0.181E+01 0.159E+01 0.245E-03 -.230E-04 0.185E-03
0.116E+03 0.230E+02 -.215E+02 -.116E+03 -.259E+02 0.232E+02 0.157E+00 0.287E+01 -.166E+01 0.447E-04 -.646E-04 0.545E-04
-.235E+02 -.160E+03 0.264E+02 0.252E+02 0.162E+03 -.276E+02 -.165E+01 -.245E+01 0.122E+01 0.347E-03 -.436E-03 0.330E-03
-.471E+02 0.968E+02 0.764E+02 0.487E+02 -.976E+02 -.774E+02 -.161E+01 0.828E+00 0.916E+00 -.568E-03 0.142E-03 0.152E-03
0.167E+02 0.163E+03 -.763E+02 -.169E+02 -.165E+03 0.777E+02 0.206E+00 0.214E+01 -.135E+01 -.630E-04 0.548E-03 -.852E-04
-.358E+02 -.504E+02 -.464E+02 0.341E+02 0.532E+02 0.470E+02 0.176E+01 -.281E+01 -.583E+00 -.238E-04 0.664E-04 -.142E-03
-.414E+02 -.892E+02 -.562E+02 0.394E+02 0.888E+02 0.589E+02 0.203E+01 0.406E+00 -.262E+01 -.103E-03 0.189E-05 -.113E-06
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.518E+02 -.196E+01 0.224E+01 0.149E+01 0.182E-03 0.105E-03 -.610E-03
0.530E+02 0.101E+03 0.884E+02 -.549E+02 -.101E+03 -.900E+02 0.183E+01 0.400E+00 0.162E+01 0.120E-03 -.480E-03 -.400E-03
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.193E+00 -.191E+01 -.117E-02 -.298E-03 -.142E-02
-.865E+02 -.645E+02 0.261E+03 0.122E+03 0.617E+02 -.272E+03 -.359E+02 0.285E+01 0.104E+02 0.226E-03 -.848E-04 0.592E-04
0.750E+02 -.559E+02 -.103E+03 -.819E+02 0.530E+02 0.121E+03 0.688E+01 0.289E+01 -.176E+02 0.532E-03 -.194E-03 0.429E-03
0.639E+02 -.111E+03 0.243E+03 -.301E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.166E+01 0.644E-04 -.953E-04 -.521E-04
0.233E+03 -.228E+03 -.519E+02 -.217E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.852E+01 0.308E-04 -.107E-03 0.173E-03
-.332E+02 0.214E+02 0.293E+03 0.178E+02 -.500E+02 -.312E+03 0.154E+02 0.287E+02 0.186E+02 -.136E-03 0.103E-03 -.300E-03
-.207E+03 0.460E+02 -.836E+02 0.212E+03 -.443E+02 0.984E+02 -.533E+01 -.169E+01 -.148E+02 0.968E-04 0.431E-03 -.629E-03
-.858E+02 -.119E+03 0.250E+03 0.753E+02 0.863E+02 -.256E+03 0.106E+02 0.328E+02 0.558E+01 -.392E-04 0.725E-05 -.155E-03
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.460E+01 -.263E+02 0.139E+02 0.234E+02 -.139E-03 -.509E-05 0.412E-04
-.555E+01 0.497E+02 -.669E+01 0.539E+01 -.513E+02 0.717E+01 0.163E+00 0.155E+01 -.484E+00 -.578E-04 0.697E-04 0.296E-03
0.971E+02 0.413E+02 -.203E+03 -.960E+02 -.566E+02 0.206E+03 -.113E+01 0.153E+02 -.311E+01 0.401E-04 -.436E-04 -.179E-03
0.137E+02 -.121E+03 0.707E+02 -.277E+02 0.121E+03 -.757E+02 0.140E+02 -.347E+00 0.497E+01 -.613E-03 -.885E-05 -.685E-04
-.396E+02 0.129E+03 -.230E-01 0.385E+02 -.130E+03 0.434E+00 0.111E+01 0.653E+00 -.435E+00 -.213E-03 -.315E-03 -.132E-02
-.677E+02 0.790E+02 -.211E+03 0.543E+02 -.843E+02 0.217E+03 0.133E+02 0.531E+01 -.605E+01 0.559E-03 0.246E-03 -.673E-03
-.729E+02 0.183E+03 0.100E+03 0.591E+02 -.184E+03 -.106E+03 0.138E+02 0.119E+01 0.593E+01 -.119E-03 -.172E-03 -.226E-03
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.189E-04 -.418E-05 0.535E-04
0.898E+01 -.738E+02 -.428E+02 -.785E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.257E-04 -.750E-05 0.464E-04
0.452E+02 -.466E+02 0.774E+02 -.513E+02 0.500E+02 -.814E+02 0.613E+01 -.338E+01 0.395E+01 0.265E-04 -.840E-05 -.134E-04
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 0.426E-04 -.463E-05 0.369E-04
-.364E+02 0.600E+02 0.338E+02 0.410E+02 -.619E+02 -.358E+02 -.466E+01 0.190E+01 0.196E+01 0.501E-04 -.117E-04 0.200E-04
0.493E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.265E-04 -.206E-04 -.199E-05
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.191E-04 -.144E-06 0.626E-05
0.565E+02 0.406E+02 -.475E+02 -.587E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.112E-04 0.115E-04 0.129E-04
0.283E+01 0.677E+02 0.277E+02 0.423E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.685E-05 0.608E-05 -.238E-06
0.642E+02 -.602E+02 0.932E+02 -.688E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 0.769E-05 -.872E-05 -.300E-04
0.113E+03 0.254E+00 -.449E+02 -.120E+03 -.213E+01 0.483E+02 0.737E+01 0.186E+01 -.336E+01 -.227E-04 -.202E-04 0.468E-04
-.121E+02 -.344E+02 0.487E+02 0.132E+02 0.353E+02 -.516E+02 -.102E+01 -.866E+00 0.286E+01 0.471E-04 -.517E-04 0.756E-04
0.829E+01 -.628E+02 -.271E+02 -.835E+01 0.652E+02 0.290E+02 0.584E-01 -.245E+01 -.190E+01 0.407E-04 -.980E-04 0.259E-04
-.124E+02 0.411E+02 -.861E+01 0.139E+02 -.433E+02 0.102E+02 -.149E+01 0.212E+01 -.160E+01 -.143E-03 0.537E-04 -.412E-04
-.638E+01 0.229E+02 0.569E+02 0.650E+01 -.237E+02 -.599E+02 -.140E+00 0.724E+00 0.300E+01 -.599E-04 0.326E-04 0.757E-04
0.262E+02 0.600E+02 -.163E+01 -.281E+02 -.620E+02 0.384E+00 0.194E+01 0.205E+01 0.125E+01 0.470E-04 0.985E-04 0.291E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 -.993E-04 0.101E-03 -.691E-04
0.862E+02 -.192E+02 -.262E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.225E+01 0.112E+01 0.216E-03 -.622E-04 0.100E-04
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.421E+01 -.473E+01 -.990E-04 -.114E-03 -.180E-03
-.409E+02 -.383E+02 0.691E+02 0.458E+02 0.404E+02 -.740E+02 -.491E+01 -.214E+01 0.480E+01 -.123E-03 -.253E-04 0.296E-04
0.156E+01 -.544E+02 -.592E+02 -.462E+00 0.577E+02 0.655E+02 -.118E+01 -.321E+01 -.634E+01 -.109E-03 -.477E-04 -.721E-04
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.558E+00 -.971E-01 -.523E+01 -.120E-04 0.506E-04 0.127E-04
-.941E+02 0.160E+02 -.780E+01 0.990E+02 -.178E+02 0.696E+01 -.490E+01 0.182E+01 0.846E+00 0.267E-05 0.223E-04 -.206E-04
-.369E+02 -.627E+02 0.748E+02 0.399E+02 0.696E+02 -.777E+02 -.301E+01 -.685E+01 0.289E+01 -.925E-05 0.267E-04 -.528E-04
0.137E+02 -.452E+01 -.821E+02 -.138E+02 0.354E+01 0.874E+02 0.722E-01 0.101E+01 -.530E+01 -.911E-04 0.755E-04 0.310E-04
0.387E+02 0.249E+02 0.386E+01 -.419E+02 -.287E+02 -.620E+01 0.320E+01 0.372E+01 0.236E+01 -.154E-03 0.102E-04 -.738E-04
0.395E+02 -.663E+02 -.106E+02 -.417E+02 0.711E+02 0.979E+01 0.215E+01 -.479E+01 0.815E+00 -.961E-04 0.492E-04 -.175E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 -.174E-04 -.447E-04 0.246E-04
0.400E+01 -.356E+02 -.735E+02 -.377E+01 0.361E+02 0.789E+02 -.228E+00 -.556E+00 -.532E+01 -.210E-04 -.274E-05 0.184E-04
0.618E+02 -.152E+02 -.422E+00 -.665E+02 0.129E+02 -.681E+00 0.474E+01 0.232E+01 0.110E+01 -.156E-04 0.106E-05 0.141E-04
-.356E+02 -.891E+02 0.869E+02 0.376E+02 0.953E+02 -.919E+02 -.203E+01 -.628E+01 0.505E+01 -.644E-05 0.237E-06 -.463E-04
-.375E+02 -.903E+02 -.711E+02 0.378E+02 0.963E+02 0.768E+02 -.347E+00 -.604E+01 -.568E+01 -.179E-04 0.198E-04 0.499E-04
-.469E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.156E+00 0.298E+01 0.254E-04 -.265E-04 -.671E-04
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.243E+01 0.840E+00 -.171E+01 0.127E-03 -.737E-05 -.149E-03
0.369E+02 0.444E+02 0.996E-02 -.396E+02 -.457E+02 0.973E+00 0.263E+01 0.134E+01 -.983E+00 -.218E-04 -.450E-04 -.835E-04
0.650E+01 0.175E+01 0.527E+02 -.704E+01 0.402E-01 -.552E+02 0.541E+00 -.179E+01 0.249E+01 -.119E-04 -.534E-04 -.286E-04
0.363E+02 -.229E+01 -.284E+02 -.386E+02 0.430E+01 0.286E+02 0.232E+01 -.201E+01 -.196E+00 -.280E-03 0.842E-04 -.166E-03
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 -.174E-03 -.180E-03 -.171E-03
-.287E+02 -.579E+02 -.552E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.166E+01 0.176E-03 0.838E-03 0.154E-03
-.761E+02 0.573E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.704E-03 -.471E-03 0.108E-03
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.186E-03 -.608E-04 0.157E-03
-.352E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 -.835E-04 0.178E-03 -.191E-03
-----------------------------------------------------------------------------------------------
0.389E+02 -.585E+02 -.318E+02 -.156E-12 -.284E-13 0.163E-12 -.389E+02 0.585E+02 0.318E+02 -.117E-02 -.527E-04 -.477E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30886 10.55547 4.77355 0.008726 -0.002697 0.000744
7.86776 7.95199 4.04162 -0.001674 -0.011925 0.005652
3.96179 9.13083 3.29333 0.002374 -0.001299 -0.000178
19.49920 12.76229 7.41578 0.027218 0.013699 0.000275
16.61253 11.61061 7.44617 0.005893 -0.005599 0.023867
17.99885 15.50408 7.41378 -0.001991 -0.000008 -0.002770
7.92621 9.81528 4.14712 0.001236 -0.009124 -0.012045
4.90857 10.72472 3.55876 -0.002509 -0.000133 0.000973
10.67000 10.80025 5.28819 -0.011570 0.002344 -0.003188
13.33813 9.50607 5.29408 0.007221 0.005589 -0.017885
11.10136 8.45720 7.15468 -0.009096 -0.012081 0.005303
18.31763 11.48603 6.69973 0.022309 0.005390 0.026035
19.42627 14.49450 6.74285 0.006335 0.012333 0.000026
19.22215 8.43205 6.64416 0.004996 0.004377 0.009225
17.27522 6.40416 5.58690 -0.006645 0.019169 0.008649
17.12074 7.32204 8.51237 0.020744 0.001703 0.034782
8.30298 10.47446 2.67868 0.006290 -0.008501 -0.011641
9.12590 10.22142 5.21020 -0.011544 0.005358 0.002899
5.64325 11.24180 2.14440 -0.003994 -0.001905 0.005463
3.84814 11.94620 3.96440 0.003251 0.004079 0.001590
18.23833 11.65146 5.05430 -0.013628 0.010803 0.019492
18.90607 9.99043 7.06241 0.016403 -0.002453 -0.004314
19.29996 14.27857 5.08593 0.006383 -0.003706 -0.007922
20.85382 15.32254 6.97789 0.006946 0.014453 0.003164
11.71029 9.54148 5.91342 -0.003050 -0.011766 -0.005546
10.22719 9.21293 8.43510 -0.010600 0.000875 0.005227
13.98495 11.10459 5.37608 -0.001532 0.062912 -0.030510
17.86123 7.38930 6.91577 0.002530 -0.004871 -0.025251
18.17788 7.69734 9.81729 -0.011861 -0.007552 -0.014331
18.32549 5.15031 5.02727 0.002682 0.002708 -0.007722
5.96076 9.98284 5.65047 -0.002511 0.003254 0.001122
6.54490 11.57200 5.13600 -0.001112 0.000516 -0.002631
7.53882 10.87985 2.21777 -0.005980 -0.000620 -0.002902
7.71299 7.49136 5.02854 -0.005329 -0.005790 0.010726
8.81907 7.57045 3.64061 0.001145 0.000790 -0.001790
7.06464 7.60989 3.37134 -0.004012 0.001695 -0.003652
3.16656 9.25505 2.54224 -0.000598 0.001556 0.000807
3.49553 8.77603 4.22610 -0.000752 0.004163 -0.001421
4.63371 8.33458 2.93894 -0.002951 -0.004761 0.000016
5.08783 11.70382 1.49694 -0.006103 0.005436 -0.004874
2.99624 11.69961 4.35462 -0.003623 -0.009526 0.003871
11.16222 11.19919 3.94095 0.002916 0.004996 -0.009447
10.63678 11.97642 6.20372 -0.002776 0.010210 0.010550
14.06651 8.46522 6.08644 -0.002121 0.001127 -0.004781
13.40870 9.16002 3.84518 -0.020664 -0.041453 -0.036747
10.15760 7.47432 6.54976 -0.002187 -0.005399 -0.000315
12.28612 7.77193 7.74270 -0.000511 0.001795 -0.002333
9.27880 9.54287 8.27087 -0.003476 -0.005124 -0.004360
10.70685 9.82121 9.09482 0.001763 0.004889 0.006036
14.68923 11.40062 4.70259 -0.016460 -0.037690 -0.045169
14.16052 11.54836 6.27440 -0.082678 0.004940 0.002325
19.37372 12.79194 8.51180 0.004892 0.000441 -0.001189
20.52065 12.38734 7.22921 0.031320 0.011046 -0.000409
18.61235 12.49658 4.72544 -0.010080 -0.010557 0.003985
16.60898 11.41167 8.52728 0.041024 0.025555 0.035076
15.96400 10.86322 6.96784 0.019905 -0.030251 0.024096
16.17121 12.60518 7.27400 0.012991 -0.007299 0.018234
17.97603 16.51258 6.97268 0.002188 -0.000037 0.001210
18.06030 15.61420 8.50810 0.002999 0.003093 -0.005494
17.03661 15.02107 7.18628 -0.002839 0.002313 -0.000040
19.53826 15.02702 4.51625 0.001798 -0.001375 -0.000072
20.86533 16.02291 7.64772 -0.001173 -0.001158 -0.001960
19.56794 8.33180 5.19269 0.000491 0.000123 0.003355
20.39813 8.02500 7.46613 -0.000495 -0.001022 0.000292
16.02187 5.76459 6.07966 0.001076 0.001894 0.000232
17.02953 7.26128 4.39325 0.001633 0.001778 0.000573
16.00494 8.30954 8.60678 -0.003218 -0.005346 0.004422
16.60620 5.93270 8.68775 0.002574 -0.001240 -0.000764
18.37523 8.66953 10.04034 -0.000165 -0.000488 -0.001591
18.98900 7.11577 10.01396 -0.004561 0.005466 -0.000890
19.06380 5.37168 4.36318 -0.003226 -0.002863 -0.001304
18.61115 4.39437 5.64554 -0.000955 -0.007247 -0.002856
-----------------------------------------------------------------------------------
total drift: -0.006270 -0.009164 -0.003660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4716660058 eV
energy without entropy= -383.5217844095 energy(sigma->0) = -383.48837214
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.508 0.017 2.198
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.962 0.266 1.905
10 0.679 0.986 0.239 1.904
11 0.679 0.982 0.235 1.896
12 0.666 0.962 0.336 1.964
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.274 1.914
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 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.965 2.235 0.014 3.214
28 0.975 2.195 0.006 3.175
29 0.961 2.240 0.014 3.216
30 0.964 2.232 0.014 3.210
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
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 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
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 0.152
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 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 725.531
User time (sec): 650.692
System time (sec): 74.839
Elapsed time (sec): 727.367
Maximum memory used (kb): 1305408.
Average memory used (kb): N/A
Minor page faults: 398841
Major page faults: 0
Voluntary context switches: 13314