./iterations/neb0_image02_iter23_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 01:49:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.356 0.440 0.559- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.631 0.641 0.349- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.422 0.562 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.231 0.528 0.559- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.649 0.350 0.315- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.350 0.582 0.600- 33 0.98 7 1.66
18 0.282 0.523 0.517- 9 1.64 7 1.65
19 0.435 0.597 0.508- 40 0.97 8 1.69
20 0.435 0.614 0.326- 41 0.98 8 1.66
21 0.537 0.615 0.381- 54 0.99 12 1.67
22 0.588 0.514 0.320- 12 1.64 14 1.64
23 0.570 0.744 0.374- 61 0.97 13 1.68
24 0.653 0.779 0.316- 62 0.97 13 1.66
25 0.212 0.450 0.593- 9 1.75 10 1.76 11 1.76
26 0.206 0.403 0.407- 49 1.02 48 1.02 11 1.72
27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73
28 0.595 0.376 0.290- 14 1.73 16 1.75 15 1.76
29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72
30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72
31 0.350 0.516 0.361- 1 1.10
32 0.344 0.600 0.397- 1 1.10
33 0.380 0.600 0.591- 17 0.98
34 0.347 0.401 0.510- 2 1.10
35 0.340 0.426 0.623- 2 1.10
36 0.392 0.438 0.569- 2 1.10
37 0.489 0.492 0.392- 3 1.10
38 0.443 0.458 0.332- 3 1.10
39 0.447 0.446 0.449- 3 1.10
40 0.465 0.612 0.514- 19 0.97
41 0.467 0.616 0.315- 20 0.98
42 0.230 0.572 0.639- 9 1.49
43 0.202 0.556 0.487- 9 1.49
44 0.183 0.368 0.714- 10 1.49
45 0.221 0.470 0.766- 10 1.49
46 0.255 0.345 0.523- 11 1.49
47 0.175 0.337 0.544- 11 1.49
48 0.233 0.418 0.371- 26 1.02
49 0.178 0.426 0.385- 26 1.02
50 0.138 0.530 0.735- 27 1.02
51 0.111 0.466 0.687- 27 1.02
52 0.664 0.623 0.368- 4 1.10
53 0.630 0.642 0.276- 4 1.10
54 0.540 0.664 0.377- 21 0.99
55 0.631 0.520 0.504- 5 1.10
56 0.573 0.511 0.522- 5 1.10
57 0.600 0.587 0.551- 5 1.10
58 0.638 0.799 0.521- 6 1.10
59 0.679 0.735 0.512- 6 1.10
60 0.624 0.716 0.551- 6 1.10
61 0.560 0.790 0.371- 23 0.97
62 0.671 0.815 0.341- 24 0.97
63 0.534 0.452 0.218- 14 1.49
64 0.611 0.470 0.169- 14 1.49
65 0.571 0.269 0.374- 15 1.49
66 0.514 0.357 0.357- 15 1.49
67 0.658 0.357 0.412- 16 1.49
68 0.653 0.279 0.287- 16 1.49
69 0.704 0.437 0.294- 29 1.02
70 0.693 0.400 0.196- 29 1.02
71 0.505 0.299 0.185- 30 1.02
72 0.544 0.241 0.192- 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)
0.360040830 0.551409970 0.413689110
0.355638290 0.439592410 0.559057490
0.452869420 0.481958570 0.394716610
0.630775840 0.641175990 0.349328780
0.598689740 0.546758080 0.501615030
0.643333430 0.746712300 0.502986920
0.336684990 0.524809010 0.524304010
0.421678630 0.562223040 0.409359780
0.231332290 0.527624690 0.558560950
0.189240760 0.441193360 0.700299230
0.212164210 0.381839780 0.517687430
0.587664930 0.578701050 0.386704080
0.625131340 0.729662050 0.385825170
0.582094890 0.453820290 0.246597240
0.550956630 0.319410730 0.313030630
0.649132200 0.350482820 0.314965850
0.349868470 0.581596500 0.600328230
0.281800050 0.523019520 0.517195850
0.434625620 0.597194910 0.508240030
0.434726540 0.613636490 0.326310870
0.537450990 0.614568380 0.381158650
0.588348600 0.514183930 0.319509240
0.570277870 0.744474970 0.374335530
0.652915210 0.779032340 0.315984430
0.211686480 0.449542170 0.592805470
0.206112190 0.403146330 0.407305360
0.138788020 0.480205220 0.720457960
0.594629160 0.375781860 0.289651170
0.690190550 0.396673300 0.263825410
0.527058160 0.276293670 0.226185020
0.350046650 0.515684420 0.361366160
0.344447990 0.599763870 0.396650040
0.379764230 0.599938130 0.590764840
0.346915250 0.401032060 0.509693470
0.339893200 0.425772150 0.622730940
0.391957250 0.438360550 0.569036080
0.488945280 0.491528940 0.391634270
0.443301880 0.457645040 0.331730370
0.446686830 0.446399790 0.449221570
0.465382970 0.611723100 0.514395370
0.466722310 0.616014200 0.315118780
0.229663110 0.571831800 0.638769290
0.202467280 0.555759330 0.486913080
0.182555460 0.368136320 0.714499270
0.220764400 0.470428530 0.766305650
0.255429670 0.345285010 0.523485740
0.174578140 0.337253680 0.544320150
0.233133520 0.417730080 0.371251760
0.178121970 0.426494850 0.385083890
0.138008500 0.529839150 0.735381430
0.110758780 0.466462650 0.686892580
0.664169840 0.622839690 0.368092880
0.630020560 0.641985250 0.275686990
0.539878420 0.663632520 0.376502850
0.630811310 0.520210140 0.504435900
0.572584080 0.511246730 0.522006190
0.599609060 0.587326240 0.551184140
0.638072920 0.799491630 0.521195100
0.678925400 0.735313070 0.512367940
0.624344170 0.716181230 0.550762050
0.559857440 0.790345070 0.371448460
0.670820360 0.814727280 0.341060320
0.534419280 0.451846580 0.217881880
0.611331070 0.469939680 0.169093700
0.570932740 0.268693170 0.374381390
0.514143900 0.357374200 0.356523390
0.658441700 0.356545310 0.412488540
0.653010840 0.279024090 0.286843770
0.703529270 0.437431720 0.294139860
0.693190180 0.399573330 0.196430090
0.504899970 0.299490680 0.185395090
0.544478830 0.240911280 0.192364830
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)
0.36004083 0.55140997 0.41368911
0.35563829 0.43959241 0.55905749
0.45286942 0.48195857 0.39471661
0.63077584 0.64117599 0.34932878
0.59868974 0.54675808 0.50161503
0.64333343 0.74671230 0.50298692
0.33668499 0.52480901 0.52430401
0.42167863 0.56222304 0.40935978
0.23133229 0.52762469 0.55856095
0.18924076 0.44119336 0.70029923
0.21216421 0.38183978 0.51768743
0.58766493 0.57870105 0.38670408
0.62513134 0.72966205 0.38582517
0.58209489 0.45382029 0.24659724
0.55095663 0.31941073 0.31303063
0.64913220 0.35048282 0.31496585
0.34986847 0.58159650 0.60032823
0.28180005 0.52301952 0.51719585
0.43462562 0.59719491 0.50824003
0.43472654 0.61363649 0.32631087
0.53745099 0.61456838 0.38115865
0.58834860 0.51418393 0.31950924
0.57027787 0.74447497 0.37433553
0.65291521 0.77903234 0.31598443
0.21168648 0.44954217 0.59280547
0.20611219 0.40314633 0.40730536
0.13878802 0.48020522 0.72045796
0.59462916 0.37578186 0.28965117
0.69019055 0.39667330 0.26382541
0.52705816 0.27629367 0.22618502
0.35004665 0.51568442 0.36136616
0.34444799 0.59976387 0.39665004
0.37976423 0.59993813 0.59076484
0.34691525 0.40103206 0.50969347
0.33989320 0.42577215 0.62273094
0.39195725 0.43836055 0.56903608
0.48894528 0.49152894 0.39163427
0.44330188 0.45764504 0.33173037
0.44668683 0.44639979 0.44922157
0.46538297 0.61172310 0.51439537
0.46672231 0.61601420 0.31511878
0.22966311 0.57183180 0.63876929
0.20246728 0.55575933 0.48691308
0.18255546 0.36813632 0.71449927
0.22076440 0.47042853 0.76630565
0.25542967 0.34528501 0.52348574
0.17457814 0.33725368 0.54432015
0.23313352 0.41773008 0.37125176
0.17812197 0.42649485 0.38508389
0.13800850 0.52983915 0.73538143
0.11075878 0.46646265 0.68689258
0.66416984 0.62283969 0.36809288
0.63002056 0.64198525 0.27568699
0.53987842 0.66363252 0.37650285
0.63081131 0.52021014 0.50443590
0.57258408 0.51124673 0.52200619
0.59960906 0.58732624 0.55118414
0.63807292 0.79949163 0.52119510
0.67892540 0.73531307 0.51236794
0.62434417 0.71618123 0.55076205
0.55985744 0.79034507 0.37144846
0.67082036 0.81472728 0.34106032
0.53441928 0.45184658 0.21788188
0.61133107 0.46993968 0.16909370
0.57093274 0.26869317 0.37438139
0.51414390 0.35737420 0.35652339
0.65844170 0.35654531 0.41248854
0.65301084 0.27902409 0.28684377
0.70352927 0.43743172 0.29413986
0.69319018 0.39957333 0.19643009
0.50489997 0.29949068 0.18539509
0.54447883 0.24091128 0.19236483
position of ions in cartesian coordinates (Angst):
10.80122490 11.02819940 6.20533665
10.66914870 8.79184820 8.38586235
13.58608260 9.63917140 5.92074915
18.92327520 12.82351980 5.23993170
17.96069220 10.93516160 7.52422545
19.30000290 14.93424600 7.54480380
10.10054970 10.49618020 7.86456015
12.65035890 11.24446080 6.14039670
6.93996870 10.55249380 8.37841425
5.67722280 8.82386720 10.50448845
6.36492630 7.63679560 7.76531145
17.62994790 11.57402100 5.80056120
18.75394020 14.59324100 5.78737755
17.46284670 9.07640580 3.69895860
16.52869890 6.38821460 4.69545945
19.47396600 7.00965640 4.72448775
10.49605410 11.63193000 9.00492345
8.45400150 10.46039040 7.75793775
13.03876860 11.94389820 7.62360045
13.04179620 12.27272980 4.89466305
16.12352970 12.29136760 5.71737975
17.65045800 10.28367860 4.79263860
17.10833610 14.88949940 5.61503295
19.58745630 15.58064680 4.73976645
6.35059440 8.99084340 8.89208205
6.18336570 8.06292660 6.10958040
4.16364060 9.60410440 10.80686940
17.83887480 7.51563720 4.34476755
20.70571650 7.93346600 3.95738115
15.81174480 5.52587340 3.39277530
10.50139950 10.31368840 5.42049240
10.33343970 11.99527740 5.94975060
11.39292690 11.99876260 8.86147260
10.40745750 8.02064120 7.64540205
10.19679600 8.51544300 9.34096410
11.75871750 8.76721100 8.53554120
14.66835840 9.83057880 5.87451405
13.29905640 9.15290080 4.97595555
13.40060490 8.92799580 6.73832355
13.96148910 12.23446200 7.71593055
14.00166930 12.32028400 4.72678170
6.88989330 11.43663600 9.58153935
6.07401840 11.11518660 7.30369620
5.47666380 7.36272640 10.71748905
6.62293200 9.40857060 11.49458475
7.66289010 6.90570020 7.85228610
5.23734420 6.74507360 8.16480225
6.99400560 8.35460160 5.56877640
5.34365910 8.52989700 5.77625835
4.14025500 10.59678300 11.03072145
3.32276340 9.32925300 10.30338870
19.92509520 12.45679380 5.52139320
18.90061680 12.83970500 4.13530485
16.19635260 13.27265040 5.64754275
18.92433930 10.40420280 7.56653850
17.17752240 10.22493460 7.83009285
17.98827180 11.74652480 8.26776210
19.14218760 15.98983260 7.81792650
20.36776200 14.70626140 7.68551910
18.73032510 14.32362460 8.26143075
16.79572320 15.80690140 5.57172690
20.12461080 16.29454560 5.11590480
16.03257840 9.03693160 3.26822820
18.33993210 9.39879360 2.53640550
17.12798220 5.37386340 5.61572085
15.42431700 7.14748400 5.34785085
19.75325100 7.13090620 6.18732810
19.59032520 5.58048180 4.30265655
21.10587810 8.74863440 4.41209790
20.79570540 7.99146660 2.94645135
15.14699910 5.98981360 2.78092635
16.33436490 4.81822560 2.88547245
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 4256 (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 : 322
total energy-change (2. order) : 0.1509891E+04 (-0.4352190E+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 = 15588.85403834
-Hartree energ DENC = -21106.96374612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85711027
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00211399
eigenvalues EBANDS = -1041.70458353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.89065715 eV
energy without entropy = 1509.89277113 energy(sigma->0) = 1509.89136181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255557E+04 (-0.1178574E+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 = 15588.85403834
-Hartree energ DENC = -21106.96374612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85711027
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03266238
eigenvalues EBANDS = -2297.29618200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.33383505 eV
energy without entropy = 254.30117267 energy(sigma->0) = 254.32294759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6087726E+03 (-0.6046996E+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 = 15588.85403834
-Hartree energ DENC = -21106.96374612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85711027
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01994493
eigenvalues EBANDS = -2906.05610785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.43880825 eV
energy without entropy = -354.45875318 energy(sigma->0) = -354.44545656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7877715E+02 (-0.7845014E+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 = 15588.85403834
-Hartree energ DENC = -21106.96374612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85711027
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03410917
eigenvalues EBANDS = -2984.84742016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21595632 eV
energy without entropy = -433.25006549 energy(sigma->0) = -433.22732604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1859619E+01 (-0.1856492E+01)
number of electron 183.9999933 magnetization
augmentation part 8.2880853 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42578E+01
rms(prec ) = 0.44200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21106.96374612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85711027
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03435000
eigenvalues EBANDS = -2986.70727996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07557529 eV
energy without entropy = -435.10992529 energy(sigma->0) = -435.08702529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4587356E+02 (-0.1489325E+02)
number of electron 183.9999950 magnetization
augmentation part 6.4046096 magnetization
Broyden mixing:
rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21532.95993146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17022775
PAW double counting = 10127.25352118 -9981.75955978
entropy T*S EENTRO = 0.04405695
eigenvalues EBANDS = -2535.04607377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20201518 eV
energy without entropy = -389.24607213 energy(sigma->0) = -389.21670083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3446624E+01 (-0.1265640E+01)
number of electron 183.9999951 magnetization
augmentation part 6.1087632 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21673.37767864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38292770
PAW double counting = 15046.73477179 -14901.97364394
entropy T*S EENTRO = 0.05316318
eigenvalues EBANDS = -2398.67067512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.75539109 eV
energy without entropy = -385.80855427 energy(sigma->0) = -385.77311215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1400505E+01 (-0.3330390E+00)
number of electron 183.9999951 magnetization
augmentation part 6.2048492 magnetization
Broyden mixing:
rms(total) = 0.43247E+00 rms(broyden)= 0.43241E+00
rms(prec ) = 0.45109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.2509 1.0688 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21743.24993774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31361133
PAW double counting = 17245.95682325 -17101.41311094
entropy T*S EENTRO = 0.01897613
eigenvalues EBANDS = -2331.07699223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.35488625 eV
energy without entropy = -384.37386238 energy(sigma->0) = -384.36121163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5729589E+00 (-0.6901577E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1778933 magnetization
Broyden mixing:
rms(total) = 0.98444E-01 rms(broyden)= 0.98359E-01
rms(prec ) = 0.11825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
2.2887 1.0099 1.0099 1.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21823.73459092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44973450
PAW double counting = 18913.42485197 -18769.18312196
entropy T*S EENTRO = 0.02750081
eigenvalues EBANDS = -2253.86204564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78192730 eV
energy without entropy = -383.80942810 energy(sigma->0) = -383.79109423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5522939E-01 (-0.1915825E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1654027 magnetization
Broyden mixing:
rms(total) = 0.88603E-01 rms(broyden)= 0.88416E-01
rms(prec ) = 0.10421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.2864 1.2444 0.9589 0.9589 0.6152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21845.97066113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08301603
PAW double counting = 19013.33078370 -18869.05553115
entropy T*S EENTRO = 0.02811171
eigenvalues EBANDS = -2232.23816102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72669790 eV
energy without entropy = -383.75480962 energy(sigma->0) = -383.73606848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1613640E-01 (-0.1297369E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1631068 magnetization
Broyden mixing:
rms(total) = 0.61555E-01 rms(broyden)= 0.61368E-01
rms(prec ) = 0.77328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.1315 1.7886 1.1222 1.1222 0.8915 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21853.08777876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21597003
PAW double counting = 19016.10781780 -18871.80452068
entropy T*S EENTRO = 0.02777186
eigenvalues EBANDS = -2225.26556568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71056150 eV
energy without entropy = -383.73833336 energy(sigma->0) = -383.71981879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2652067E-01 (-0.2017203E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1653453 magnetization
Broyden mixing:
rms(total) = 0.35968E-01 rms(broyden)= 0.35957E-01
rms(prec ) = 0.50592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
2.5664 2.5664 1.0770 1.0770 0.8641 0.8641 0.4828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21871.92049858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52315307
PAW double counting = 18990.74755472 -18846.37027208
entropy T*S EENTRO = 0.02701622
eigenvalues EBANDS = -2206.78673813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68404083 eV
energy without entropy = -383.71105705 energy(sigma->0) = -383.69304624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1514596E-01 (-0.2942819E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1616912 magnetization
Broyden mixing:
rms(total) = 0.23698E-01 rms(broyden)= 0.23596E-01
rms(prec ) = 0.33227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
2.6635 2.6635 1.0926 1.0926 1.0353 1.0353 0.7137 0.5138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21894.09001090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91510719
PAW double counting = 18975.58011731 -18831.15526409
entropy T*S EENTRO = 0.02600326
eigenvalues EBANDS = -2185.04059156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66889486 eV
energy without entropy = -383.69489812 energy(sigma->0) = -383.67756262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7523455E-02 (-0.2083223E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1566426 magnetization
Broyden mixing:
rms(total) = 0.18387E-01 rms(broyden)= 0.18334E-01
rms(prec ) = 0.24843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
3.2328 2.5150 1.2244 1.2244 1.0024 1.0024 0.9304 0.7136 0.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21906.01004926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06341599
PAW double counting = 18954.96972723 -18810.54251945
entropy T*S EENTRO = 0.02777538
eigenvalues EBANDS = -2173.28051215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67641832 eV
energy without entropy = -383.70419370 energy(sigma->0) = -383.68567678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6468231E-02 (-0.4666016E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1574931 magnetization
Broyden mixing:
rms(total) = 0.11847E-01 rms(broyden)= 0.11838E-01
rms(prec ) = 0.16748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
3.5495 2.4290 1.9273 1.0023 1.0023 1.1409 1.1409 0.9463 0.6640 0.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21914.07748983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13622944
PAW double counting = 18940.27752303 -18795.83663207
entropy T*S EENTRO = 0.02694765
eigenvalues EBANDS = -2165.30520870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68288655 eV
energy without entropy = -383.70983420 energy(sigma->0) = -383.69186910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1223586E-01 (-0.3007266E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1573511 magnetization
Broyden mixing:
rms(total) = 0.64720E-02 rms(broyden)= 0.64668E-02
rms(prec ) = 0.98804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
4.7269 2.4698 2.4698 1.0331 1.0331 1.0900 1.0900 0.9940 0.9220 0.6941
0.5226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21921.93776492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19685872
PAW double counting = 18936.12143824 -18791.68007405
entropy T*S EENTRO = 0.02632425
eigenvalues EBANDS = -2157.51764859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69512241 eV
energy without entropy = -383.72144666 energy(sigma->0) = -383.70389716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9881785E-02 (-0.2089010E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1577854 magnetization
Broyden mixing:
rms(total) = 0.45290E-02 rms(broyden)= 0.45263E-02
rms(prec ) = 0.62560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6438
5.7676 2.7214 2.4431 1.2889 1.0807 1.0807 1.0913 1.0913 0.9781 0.9781
0.6809 0.5233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21927.64689145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21601879
PAW double counting = 18928.29214338 -18783.84529009
entropy T*S EENTRO = 0.02583721
eigenvalues EBANDS = -2151.84256598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70500420 eV
energy without entropy = -383.73084140 energy(sigma->0) = -383.71361660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8377106E-02 (-0.9332732E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1576039 magnetization
Broyden mixing:
rms(total) = 0.33442E-02 rms(broyden)= 0.33415E-02
rms(prec ) = 0.43535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
6.0467 2.8846 2.4144 1.0592 1.0592 1.3591 1.2191 1.2191 0.9717 0.9717
0.8526 0.6856 0.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21929.90669529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21408847
PAW double counting = 18930.67382564 -18786.22527502
entropy T*S EENTRO = 0.02577353
eigenvalues EBANDS = -2149.59084257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71338130 eV
energy without entropy = -383.73915484 energy(sigma->0) = -383.72197248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5082605E-02 (-0.2633820E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1572538 magnetization
Broyden mixing:
rms(total) = 0.20694E-02 rms(broyden)= 0.20675E-02
rms(prec ) = 0.29013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7121
6.7866 3.1419 2.3433 2.0289 1.1209 1.1209 1.2264 1.2264 0.9961 0.9961
0.5233 0.6789 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21930.45154605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20671820
PAW double counting = 18935.10687356 -18790.65822012
entropy T*S EENTRO = 0.02561895
eigenvalues EBANDS = -2149.04365239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71846391 eV
energy without entropy = -383.74408285 energy(sigma->0) = -383.72700356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4505689E-02 (-0.2628633E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1573592 magnetization
Broyden mixing:
rms(total) = 0.12900E-02 rms(broyden)= 0.12894E-02
rms(prec ) = 0.18242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7841
7.4013 3.7585 2.4382 2.4382 1.0584 1.0584 1.2005 1.1797 1.1797 1.0283
1.0283 0.8948 0.8948 0.5233 0.6797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21930.99421376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19874514
PAW double counting = 18938.28785149 -18793.83774168
entropy T*S EENTRO = 0.02554207
eigenvalues EBANDS = -2148.49889678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72296960 eV
energy without entropy = -383.74851166 energy(sigma->0) = -383.73148362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2731670E-02 (-0.1667494E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1572800 magnetization
Broyden mixing:
rms(total) = 0.84568E-03 rms(broyden)= 0.84526E-03
rms(prec ) = 0.11360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8067
7.6873 4.0503 2.5168 2.5168 1.0977 1.0977 1.2938 1.2938 0.5233 1.1359
1.1359 0.9922 0.9922 0.6802 0.9466 0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21931.18599924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19387588
PAW double counting = 18939.86503816 -18795.41476932
entropy T*S EENTRO = 0.02549476
eigenvalues EBANDS = -2148.30508545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72570126 eV
energy without entropy = -383.75119603 energy(sigma->0) = -383.73419952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1027752E-02 (-0.6341962E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1571172 magnetization
Broyden mixing:
rms(total) = 0.73009E-03 rms(broyden)= 0.72952E-03
rms(prec ) = 0.89396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8088
7.7792 4.3806 2.5824 2.5824 1.4659 1.4659 1.0603 1.0603 1.1052 1.1052
0.5233 1.1691 0.9946 0.9946 0.6799 0.9001 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21931.23679140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19300669
PAW double counting = 18938.60773713 -18794.15764561
entropy T*S EENTRO = 0.02547481
eigenvalues EBANDS = -2148.25425457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72672902 eV
energy without entropy = -383.75220382 energy(sigma->0) = -383.73522062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5108427E-03 (-0.1524372E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1571328 magnetization
Broyden mixing:
rms(total) = 0.38105E-03 rms(broyden)= 0.38096E-03
rms(prec ) = 0.51511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
8.3661 5.0045 2.8826 2.4798 2.1574 1.0971 1.0971 1.2035 1.2035 1.2071
1.2071 0.5233 0.9867 0.9867 0.6800 0.9679 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21931.21709260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19181634
PAW double counting = 18937.74771355 -18793.29769106
entropy T*S EENTRO = 0.02545652
eigenvalues EBANDS = -2148.27318655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72723986 eV
energy without entropy = -383.75269638 energy(sigma->0) = -383.73572537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3002491E-03 (-0.2113953E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1572041 magnetization
Broyden mixing:
rms(total) = 0.42445E-03 rms(broyden)= 0.42400E-03
rms(prec ) = 0.48238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8640
8.4536 5.3178 2.9727 2.4683 2.1954 1.2975 1.2975 1.0309 1.0309 1.2645
0.5233 1.0400 1.0400 1.0185 1.0185 0.6800 0.9831 0.8918 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21931.24294477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19194848
PAW double counting = 18937.45907206 -18793.00903680
entropy T*S EENTRO = 0.02542700
eigenvalues EBANDS = -2148.24775002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72754011 eV
energy without entropy = -383.75296711 energy(sigma->0) = -383.73601578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8663535E-04 (-0.4271058E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1571975 magnetization
Broyden mixing:
rms(total) = 0.24566E-03 rms(broyden)= 0.24555E-03
rms(prec ) = 0.29625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8650
8.5060 5.4510 3.0387 2.3084 2.3084 1.5858 1.5858 1.0715 1.0715 1.0762
1.0762 0.5233 1.0136 1.0136 1.1002 1.1002 0.6800 0.9667 0.9116 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21931.23031712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19189186
PAW double counting = 18937.48771615 -18793.03772522
entropy T*S EENTRO = 0.02542069
eigenvalues EBANDS = -2148.26035705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72762674 eV
energy without entropy = -383.75304744 energy(sigma->0) = -383.73610031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7261136E-04 (-0.5272660E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1571505 magnetization
Broyden mixing:
rms(total) = 0.25588E-03 rms(broyden)= 0.25558E-03
rms(prec ) = 0.28434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
8.6204 5.7222 3.2008 2.3685 2.3685 1.8754 1.0240 1.0240 1.1047 1.1047
1.2054 1.2054 1.2908 0.5233 0.9965 0.9965 0.6800 1.0496 0.9037 0.9037
0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21931.22842873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19211147
PAW double counting = 18937.68092045 -18793.23095385
entropy T*S EENTRO = 0.02541912
eigenvalues EBANDS = -2148.26251176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72769936 eV
energy without entropy = -383.75311848 energy(sigma->0) = -383.73617240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3258817E-04 (-0.1526952E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1571539 magnetization
Broyden mixing:
rms(total) = 0.21225E-03 rms(broyden)= 0.21223E-03
rms(prec ) = 0.23310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9125
8.7639 6.2017 3.7767 2.5707 2.5707 2.0211 1.1094 1.1094 1.1421 1.1421
1.3738 1.1976 1.1976 0.5233 1.0056 1.0056 0.6800 1.0595 0.9603 0.9603
0.8519 0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21931.22510795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19202761
PAW double counting = 18937.60921968 -18793.15921448
entropy T*S EENTRO = 0.02541517
eigenvalues EBANDS = -2148.26581591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72773194 eV
energy without entropy = -383.75314711 energy(sigma->0) = -383.73620367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3569173E-04 (-0.2355885E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1571673 magnetization
Broyden mixing:
rms(total) = 0.77179E-04 rms(broyden)= 0.76959E-04
rms(prec ) = 0.90247E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8983
8.8682 6.4159 3.9790 2.6087 2.6087 2.1411 1.1190 1.1190 1.1211 1.1211
1.2445 1.2445 1.1344 1.1344 0.5233 1.0184 1.0184 0.6800 0.9715 0.9715
0.8703 0.8703 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21931.21880210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19205920
PAW double counting = 18937.66477412 -18793.21472845
entropy T*S EENTRO = 0.02540878
eigenvalues EBANDS = -2148.27222312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72776764 eV
energy without entropy = -383.75317642 energy(sigma->0) = -383.73623723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6614242E-05 (-0.7183599E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1571673 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15588.85403834
-Hartree energ DENC = -21931.21480525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19197085
PAW double counting = 18937.69438794 -18793.24433196
entropy T*S EENTRO = 0.02540750
eigenvalues EBANDS = -2148.27614726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72777425 eV
energy without entropy = -383.75318175 energy(sigma->0) = -383.73624341
--------------------------------------------------------------------------------------------------------
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 -57.2451 2 -57.2483 3 -57.4154 4 -58.0096 5 -57.9237
6 -58.3184 7 -92.8825 8 -92.9754 9 -93.0394 10 -92.8095
11 -92.7788 12 -93.6380 13 -93.8957 14 -93.4977 15 -93.1718
16 -93.2528 17 -79.1992 18 -79.6396 19 -79.9261 20 -79.5475
21 -80.0915 22 -80.2056 23 -80.8466 24 -80.5749 25 -71.9222
26 -72.1456 27 -72.2947 28 -72.3181 29 -72.7596 30 -72.6072
31 -41.3495 32 -41.2645 33 -43.2898 34 -41.0622 35 -41.0227
36 -41.0943 37 -41.2446 38 -41.2268 39 -41.2237 40 -44.2443
41 -43.7678 42 -39.8198 43 -39.7286 44 -39.8543 45 -39.8372
46 -39.7539 47 -39.8022 48 -42.8726 49 -42.8925 50 -42.9927
51 -43.0097 52 -42.1067 53 -42.0320 54 -43.9714 55 -41.7176
56 -41.6774 57 -41.7541 58 -42.1305 59 -42.1018 60 -42.0798
61 -45.1516 62 -44.9936 63 -40.2404 64 -40.2117 65 -40.2149
66 -40.1800 67 -40.1841 68 -40.1800 69 -43.4875 70 -43.4504
71 -43.3149 72 -43.3334
E-fermi : -5.1515 XC(G=0): -1.0323 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3684 2.00000
2 -24.8406 2.00000
3 -24.6060 2.00000
4 -24.4274 2.00000
5 -24.0960 2.00000
6 -23.9388 2.00000
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10 -20.7393 2.00000
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12 -20.2989 2.00000
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14 -19.4953 2.00000
15 -17.6132 2.00000
16 -17.1430 2.00000
17 -16.8178 2.00000
18 -16.7440 2.00000
19 -16.3367 2.00000
20 -16.0084 2.00000
21 -14.1941 2.00000
22 -13.7803 2.00000
23 -13.4437 2.00000
24 -13.1357 2.00000
25 -12.9219 2.00000
26 -12.7600 2.00000
27 -12.7349 2.00000
28 -12.6778 2.00000
29 -12.1270 2.00000
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84 -6.4772 2.00000
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86 -6.2811 2.00000
87 -6.0464 2.00000
88 -5.8859 2.00000
89 -5.7323 2.00032
90 -5.7170 2.00047
91 -5.3645 2.06122
92 -5.2969 1.93799
93 -1.0937 -0.00000
94 -0.6725 -0.00000
95 -0.4562 -0.00000
96 -0.4290 -0.00000
97 -0.3018 -0.00000
98 -0.2191 -0.00000
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101 0.0777 -0.00000
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106 0.3556 0.00000
107 0.3898 0.00000
108 0.4589 0.00000
109 0.5085 0.00000
110 0.5134 0.00000
111 0.5457 0.00000
112 0.6109 0.00000
113 0.6293 0.00000
114 0.6742 0.00000
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118 0.8025 0.00000
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120 0.8757 0.00000
121 0.8972 0.00000
122 0.9248 0.00000
123 0.9467 0.00000
124 0.9672 0.00000
125 0.9905 0.00000
126 1.0095 0.00000
127 1.0331 0.00000
128 1.0633 0.00000
129 1.0911 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
10.159 13.509 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.509 17.962 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.299 -0.002 0.001 8.412 0.004 -0.002
-0.003 -0.004 -0.002 -4.294 -0.002 0.004 8.403 0.003
-0.001 -0.002 0.001 -0.002 -4.293 -0.002 0.003 8.400
-0.002 -0.003 8.412 0.004 -0.002 -18.594 -0.008 0.004
0.009 0.012 0.004 8.403 0.003 -0.008 -18.578 -0.006
0.005 0.006 -0.002 0.003 8.400 0.004 -0.006 -18.573
total augmentation occupancy for first ion, spin component: 1
7.272 -3.083 0.058 -0.175 -0.110 0.008 -0.027 -0.017
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0.058 -0.042 1.592 -0.001 0.000 0.139 0.005 -0.003
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-0.110 0.082 0.000 -0.006 1.597 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4829.58113 5210.88340 5548.37706 1998.53222 932.08386 -2156.28900
Hartree 6594.61569 7279.24328 8057.34379 1727.14499 760.20936 -1977.19596
E(xc) -723.03855 -723.76723 -724.94699 0.69763 0.41344 -0.19226
Local -13358.30198-14467.07638-15642.14400 -3698.95909 -1665.21378 4138.44966
n-local -64.98577 -63.12337 -66.74306 0.65223 0.50494 0.62558
augment 8.16203 9.81453 13.57711 -1.42767 -1.08108 -0.18605
Kinetic 2689.52433 2729.89989 2790.16525 -26.60661 -26.67967 -5.02384
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6803696 -11.3631321 -11.6080899 0.0336952 0.2370755 0.1881483
in kB -2.0793359 -2.0228614 -2.0664687 0.0059984 0.0422041 0.0334941
external PRESSURE = -2.0562220 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.105E+03 -.615E+02 0.591E+01 -.540E-12 -.853E-13 -.192E-12 0.105E+03 0.614E+02 -.593E+01 0.287E-02 -.396E-03 -.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80122 11.02820 6.20534 0.029103 0.006271 -0.014083
10.66915 8.79185 8.38586 -0.004117 -0.007753 -0.002845
13.58608 9.63917 5.92075 0.003838 -0.017306 0.006888
18.92328 12.82352 5.23993 -0.011139 -0.014729 0.000023
17.96069 10.93516 7.52423 -0.009846 0.002598 0.001309
19.30000 14.93425 7.54480 -0.003416 0.001024 0.001376
10.10055 10.49618 7.86456 -0.008376 0.003541 0.031341
12.65036 11.24446 6.14040 -0.029946 0.001687 0.014046
6.93997 10.55249 8.37841 0.000452 -0.096519 0.003489
5.67722 8.82387 10.50449 -0.012340 0.044937 -0.059145
6.36493 7.63680 7.76531 -0.015989 0.071162 0.005079
17.62995 11.57402 5.80056 -0.002888 0.009952 -0.001540
18.75394 14.59324 5.78738 -0.014526 0.013531 0.002572
17.46285 9.07641 3.69896 -0.026627 0.058849 -0.047530
16.52870 6.38821 4.69546 0.024517 0.055704 0.136188
19.47397 7.00966 4.72449 0.057489 -0.032222 0.019495
10.49605 11.63193 9.00492 0.014294 -0.004471 -0.013245
8.45400 10.46039 7.75794 -0.046814 0.018174 -0.000942
13.03877 11.94390 7.62360 0.000390 -0.014380 0.001888
13.04180 12.27273 4.89466 0.004007 -0.010740 0.005878
16.12353 12.29137 5.71738 0.005557 0.000621 -0.005105
17.65046 10.28368 4.79264 -0.004566 0.010645 0.017352
17.10834 14.88950 5.61503 0.005606 -0.000482 0.004245
19.58746 15.58065 4.73977 -0.005321 0.001492 -0.001804
6.35059 8.99084 8.89208 0.015557 0.013261 -0.001833
6.18337 8.06293 6.10958 0.025633 -0.009169 -0.013953
4.16364 9.60410 10.80687 0.010382 0.001943 0.022272
17.83887 7.51564 4.34477 -0.060909 -0.040765 -0.006454
20.70572 7.93347 3.95738 -0.011558 0.014120 -0.020608
15.81174 5.52587 3.39278 0.008078 0.005470 0.013524
10.50140 10.31369 5.42049 -0.000671 -0.007596 -0.002668
10.33344 11.99528 5.94975 0.001367 -0.000108 -0.000294
11.39293 11.99876 8.86147 -0.002494 -0.005899 0.003165
10.40746 8.02064 7.64540 -0.003806 0.003038 -0.000825
10.19680 8.51544 9.34096 -0.004268 0.002106 -0.003226
11.75872 8.76721 8.53554 0.014931 -0.002068 0.005236
14.66836 9.83058 5.87451 0.009793 -0.007368 0.008113
13.29906 9.15290 4.97596 -0.003416 -0.006123 0.000382
13.40060 8.92800 6.73832 -0.006227 -0.002043 0.006839
13.96149 12.23446 7.71593 0.013805 -0.002099 0.005247
14.00167 12.32028 4.72678 0.026168 -0.007255 -0.000394
6.88989 11.43664 9.58154 0.011710 0.022010 0.003633
6.07402 11.11519 7.30370 0.007567 0.013441 -0.011265
5.47666 7.36273 10.71749 0.009654 -0.014959 0.005044
6.62293 9.40857 11.49458 0.009172 0.002210 0.013374
7.66289 6.90570 7.85229 0.010448 -0.014171 -0.006790
5.23734 6.74507 8.16480 -0.008681 -0.004883 0.004829
6.99401 8.35460 5.56878 -0.016647 0.001509 0.016778
5.34366 8.52990 5.77626 0.003119 0.006122 0.002879
4.14025 10.59678 11.03072 0.008428 -0.018740 -0.006871
3.32276 9.32925 10.30339 0.015554 -0.000377 0.004497
19.92510 12.45679 5.52139 0.004421 -0.003176 0.000541
18.90062 12.83970 4.13530 -0.003465 0.001137 -0.005980
16.19635 13.27265 5.64754 0.001241 0.008638 0.000412
18.92434 10.40420 7.56654 -0.007559 0.001582 0.002243
17.17752 10.22493 7.83009 -0.007314 0.004478 0.001677
17.98827 11.74652 8.26776 -0.009742 -0.001251 -0.010175
19.14219 15.98983 7.81793 0.000672 -0.004495 -0.002792
20.36776 14.70626 7.68552 0.000825 -0.002124 -0.001031
18.73033 14.32362 8.26143 0.000329 -0.000913 -0.000218
16.79572 15.80690 5.57173 -0.004359 -0.005720 0.000891
20.12461 16.29455 5.11590 -0.004037 -0.003576 -0.002244
16.03258 9.03693 3.26823 0.012406 -0.013115 -0.001996
18.33993 9.39879 2.53641 -0.007719 -0.007474 0.009382
17.12798 5.37386 5.61572 -0.011127 0.013198 -0.026611
15.42432 7.14748 5.34785 0.027835 -0.022101 -0.029227
19.75325 7.13091 6.18733 -0.007525 0.006199 -0.003952
19.59033 5.58048 4.30266 -0.000799 0.018713 0.001485
21.10588 8.74863 4.41210 0.008271 -0.000416 -0.000956
20.79571 7.99147 2.94645 0.001852 0.002464 0.013050
15.14700 5.98981 2.78093 -0.064150 0.027389 -0.048095
16.33436 4.81823 2.88547 0.037914 -0.062626 -0.041965
-----------------------------------------------------------------------------------
total drift: -0.025585 -0.007755 -0.016077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7277742497 eV
energy without entropy= -383.7531817454 energy(sigma->0) = -383.73624341
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.195
4 0.671 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.673 0.961 0.316 1.950
9 0.673 0.964 0.274 1.911
10 0.679 0.981 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.664 0.955 0.333 1.953
13 0.672 0.959 0.317 1.948
14 0.672 0.966 0.278 1.916
15 0.678 0.982 0.236 1.897
16 0.679 0.979 0.239 1.897
17 1.245 2.945 0.011 4.201
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.247 2.941 0.011 4.198
21 1.244 2.945 0.010 4.199
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.975 2.189 0.006 3.170
26 0.961 2.241 0.014 3.216
27 0.964 2.232 0.014 3.210
28 0.974 2.197 0.006 3.177
29 0.960 2.243 0.014 3.216
30 0.964 2.238 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 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 0.163
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 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 304.977
User time (sec): 299.726
System time (sec): 5.250
Elapsed time (sec): 305.379
Maximum memory used (kb): 2884420.
Average memory used (kb): N/A
Minor page faults: 231228
Major page faults: 0
Voluntary context switches: 4962