./iterations/neb0_image07_iter25_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:24:57
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.283- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.549 0.583 0.489- 56 1.10 55 1.10 57 1.11 12 1.85
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.451 0.473 0.363- 45 1.50 44 1.50 27 1.73 25 1.74
11 0.378 0.421 0.491- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.604 0.577 0.435- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.563 0.367 0.554- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.361- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.278- 41 0.97 8 1.67
21 0.599 0.584 0.325- 54 0.98 12 1.66
22 0.622 0.501 0.458- 12 1.64 14 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.66
25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76
26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.73
27 0.469 0.556 0.363- 51 1.02 50 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.73 16 1.76 15 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.356- 1 1.10
33 0.259 0.542 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.244 0.379 0.238- 2 1.10
37 0.114 0.461 0.183- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.163 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.304- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.49
44 0.477 0.423 0.418- 10 1.50
45 0.455 0.454 0.267- 10 1.50
46 0.347 0.372 0.450- 11 1.49
47 0.418 0.387 0.529- 11 1.49
48 0.317 0.476 0.565- 26 1.02
49 0.365 0.490 0.620- 26 1.02
50 0.496 0.567 0.325- 27 1.02
51 0.473 0.577 0.424- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.677 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.548 0.574 0.561- 5 1.10
56 0.530 0.542 0.457- 5 1.10
57 0.532 0.631 0.474- 5 1.11
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.687 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.545 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.627 0.270 0.278- 30 1.02
72 0.612 0.221 0.363- 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)
0.218407140 0.526294680 0.331379580
0.270390650 0.396088670 0.282639300
0.140190300 0.455051470 0.232670990
0.643141100 0.640270450 0.481214580
0.548744740 0.582916010 0.489067670
0.591857920 0.776622020 0.481150400
0.272324130 0.489282490 0.289564940
0.171735860 0.534783540 0.250430520
0.363630800 0.538619330 0.365427940
0.451442560 0.473243600 0.363307740
0.377911350 0.420979730 0.490566110
0.604166460 0.576548140 0.435126580
0.639559310 0.726514730 0.436228810
0.632670780 0.422793620 0.429682040
0.567739810 0.321534770 0.359223360
0.562559470 0.367497170 0.554267790
0.284904610 0.522166270 0.191635090
0.312130180 0.509809320 0.360515100
0.196209190 0.560786960 0.156213200
0.136357010 0.595809980 0.277524330
0.599226170 0.584368740 0.325338380
0.622455430 0.500874660 0.457531510
0.635093400 0.715372720 0.325847540
0.687075740 0.767845460 0.451936410
0.397802150 0.474987390 0.407232640
0.348899630 0.459127490 0.575906890
0.469169870 0.555558870 0.363286030
0.587290700 0.370963650 0.448116490
0.597975570 0.386333340 0.640911730
0.602662130 0.258775780 0.321717710
0.206808250 0.497672160 0.389855880
0.226294780 0.577116220 0.355538110
0.259421920 0.542495600 0.160957350
0.265223050 0.373050850 0.348446200
0.302107030 0.377039490 0.255876100
0.243619310 0.379036160 0.237921270
0.113675380 0.461262180 0.182630070
0.124649230 0.437350900 0.294875830
0.162583380 0.415216280 0.209094290
0.177666600 0.583747900 0.112895860
0.107958240 0.583392410 0.303542960
0.380088800 0.558411280 0.275662780
0.362752090 0.597333590 0.426796040
0.476980600 0.423101760 0.417960520
0.454737530 0.454285440 0.266952610
0.346616620 0.371994130 0.449933500
0.417680250 0.387128580 0.529263190
0.317351320 0.475691290 0.564531360
0.365000880 0.489653700 0.619613330
0.496120150 0.567316350 0.324787440
0.473079890 0.576926350 0.424384530
0.637783640 0.640999310 0.553982660
0.677049910 0.621394070 0.468965050
0.612002280 0.626073720 0.302064950
0.547746790 0.573805260 0.561230180
0.530247680 0.542098650 0.457271170
0.532036440 0.631040880 0.473516430
0.591111070 0.827035700 0.451711880
0.593895960 0.782208710 0.554078480
0.559756070 0.752564310 0.465963660
0.643117580 0.752758010 0.287911400
0.687387670 0.802718870 0.496670220
0.644125950 0.418099580 0.333048390
0.671868290 0.402788620 0.484661710
0.526021670 0.289729500 0.392288270
0.559573040 0.364557520 0.279939440
0.525511370 0.416998310 0.561393880
0.545411220 0.298112620 0.566174330
0.604335170 0.434973350 0.656396720
0.624967040 0.357152510 0.654589320
0.627335860 0.270041990 0.277712830
0.612253750 0.221107800 0.363056550
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)
0.21840714 0.52629468 0.33137958
0.27039065 0.39608867 0.28263930
0.14019030 0.45505147 0.23267099
0.64314110 0.64027045 0.48121458
0.54874474 0.58291601 0.48906767
0.59185792 0.77662202 0.48115040
0.27232413 0.48928249 0.28956494
0.17173586 0.53478354 0.25043052
0.36363080 0.53861933 0.36542794
0.45144256 0.47324360 0.36330774
0.37791135 0.42097973 0.49056611
0.60416646 0.57654814 0.43512658
0.63955931 0.72651473 0.43622881
0.63267078 0.42279362 0.42968204
0.56773981 0.32153477 0.35922336
0.56255947 0.36749717 0.55426779
0.28490461 0.52216627 0.19163509
0.31213018 0.50980932 0.36051510
0.19620919 0.56078696 0.15621320
0.13635701 0.59580998 0.27752433
0.59922617 0.58436874 0.32533838
0.62245543 0.50087466 0.45753151
0.63509340 0.71537272 0.32584754
0.68707574 0.76784546 0.45193641
0.39780215 0.47498739 0.40723264
0.34889963 0.45912749 0.57590689
0.46916987 0.55555887 0.36328603
0.58729070 0.37096365 0.44811649
0.59797557 0.38633334 0.64091173
0.60266213 0.25877578 0.32171771
0.20680825 0.49767216 0.38985588
0.22629478 0.57711622 0.35553811
0.25942192 0.54249560 0.16095735
0.26522305 0.37305085 0.34844620
0.30210703 0.37703949 0.25587610
0.24361931 0.37903616 0.23792127
0.11367538 0.46126218 0.18263007
0.12464923 0.43735090 0.29487583
0.16258338 0.41521628 0.20909429
0.17766660 0.58374790 0.11289586
0.10795824 0.58339241 0.30354296
0.38008880 0.55841128 0.27566278
0.36275209 0.59733359 0.42679604
0.47698060 0.42310176 0.41796052
0.45473753 0.45428544 0.26695261
0.34661662 0.37199413 0.44993350
0.41768025 0.38712858 0.52926319
0.31735132 0.47569129 0.56453136
0.36500088 0.48965370 0.61961333
0.49612015 0.56731635 0.32478744
0.47307989 0.57692635 0.42438453
0.63778364 0.64099931 0.55398266
0.67704991 0.62139407 0.46896505
0.61200228 0.62607372 0.30206495
0.54774679 0.57380526 0.56123018
0.53024768 0.54209865 0.45727117
0.53203644 0.63104088 0.47351643
0.59111107 0.82703570 0.45171188
0.59389596 0.78220871 0.55407848
0.55975607 0.75256431 0.46596366
0.64311758 0.75275801 0.28791140
0.68738767 0.80271887 0.49667022
0.64412595 0.41809958 0.33304839
0.67186829 0.40278862 0.48466171
0.52602167 0.28972950 0.39228827
0.55957304 0.36455752 0.27993944
0.52551137 0.41699831 0.56139388
0.54541122 0.29811262 0.56617433
0.60433517 0.43497335 0.65639672
0.62496704 0.35715251 0.65458932
0.62733586 0.27004199 0.27771283
0.61225375 0.22110780 0.36305655
position of ions in cartesian coordinates (Angst):
6.55221420 10.52589360 4.97069370
8.11171950 7.92177340 4.23958950
4.20570900 9.10102940 3.49006485
19.29423300 12.80540900 7.21821870
16.46234220 11.65832020 7.33601505
17.75573760 15.53244040 7.21725600
8.16972390 9.78564980 4.34347410
5.15207580 10.69567080 3.75645780
10.90892400 10.77238660 5.48141910
13.54327680 9.46487200 5.44961610
11.33734050 8.41959460 7.35849165
18.12499380 11.53096280 6.52689870
19.18677930 14.53029460 6.54343215
18.98012340 8.45587240 6.44523060
17.03219430 6.43069540 5.38835040
16.87678410 7.34994340 8.31401685
8.54713830 10.44332540 2.87452635
9.36390540 10.19618640 5.40772650
5.88627570 11.21573920 2.34319800
4.09071030 11.91619960 4.16286495
17.97678510 11.68737480 4.88007570
18.67366290 10.01749320 6.86297265
19.05280200 14.30745440 4.88771310
20.61227220 15.35690920 6.77904615
11.93406450 9.49974780 6.10848960
10.46698890 9.18254980 8.63860335
14.07509610 11.11117740 5.44929045
17.61872100 7.41927300 6.72174735
17.93926710 7.72666680 9.61367595
18.07986390 5.17551560 4.82576565
6.20424750 9.95344320 5.84783820
6.78884340 11.54232440 5.33307165
7.78265760 10.84991200 2.41436025
7.95669150 7.46101700 5.22669300
9.06321090 7.54078980 3.83814150
7.30857930 7.58072320 3.56881905
3.41026140 9.22524360 2.73945105
3.73947690 8.74701800 4.42313745
4.87750140 8.30432560 3.13641435
5.32999800 11.67495800 1.69343790
3.23874720 11.66784820 4.55314440
11.40266400 11.16822560 4.13494170
10.88256270 11.94667180 6.40194060
14.30941800 8.46203520 6.26940780
13.64212590 9.08570880 4.00428915
10.39849860 7.43988260 6.74900250
12.53040750 7.74257160 7.93894785
9.52053960 9.51382580 8.46797040
10.95002640 9.79307400 9.29419995
14.88360450 11.34632700 4.87181160
14.19239670 11.53852700 6.36576795
19.13350920 12.81998620 8.30973990
20.31149730 12.42788140 7.03447575
18.36006840 12.52147440 4.53097425
16.43240370 11.47610520 8.41845270
15.90743040 10.84197300 6.85906755
15.96109320 12.62081760 7.10274645
17.73333210 16.54071400 6.77567820
17.81687880 15.64417420 8.31117720
16.79268210 15.05128620 6.98945490
19.29352740 15.05516020 4.31867100
20.62163010 16.05437740 7.45005330
19.32377850 8.36199160 4.99572585
20.15604870 8.05577240 7.26992565
15.78065010 5.79459000 5.88432405
16.78719120 7.29115040 4.19909160
15.76534110 8.33996620 8.42090820
16.36233660 5.96225240 8.49261495
18.13005510 8.69946700 9.84595080
18.74901120 7.14305020 9.81883980
18.82007580 5.40083980 4.16569245
18.36761250 4.42215600 5.44584825
--------------------------------------------------------------------------------------------------------
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 563038. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8006. 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 2404
Maximum index for augmentation-charges 1420 (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) : 0.1450812E+04 (-0.4423466E+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 = 15080.29040560
-Hartree energ DENC = -20596.15785859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32946968
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01898948
eigenvalues EBANDS = -1103.48127343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.81170596 eV
energy without entropy = 1450.83069544 energy(sigma->0) = 1450.81803579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223012E+04 (-0.1146749E+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 = 15080.29040560
-Hartree energ DENC = -20596.15785859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32946968
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04938452
eigenvalues EBANDS = -2326.56126118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.80009221 eV
energy without entropy = 227.75070769 energy(sigma->0) = 227.78363071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5926562E+03 (-0.5891292E+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 = 15080.29040560
-Hartree energ DENC = -20596.15785859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32946968
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02720484
eigenvalues EBANDS = -2919.19531972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.85614601 eV
energy without entropy = -364.88335085 energy(sigma->0) = -364.86521429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6821320E+02 (-0.6795812E+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 = 15080.29040560
-Hartree energ DENC = -20596.15785859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32946968
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03885739
eigenvalues EBANDS = -2987.42017697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.06935070 eV
energy without entropy = -433.10820810 energy(sigma->0) = -433.08230317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1490657E+01 (-0.1488110E+01)
number of electron 183.9999968 magnetization
augmentation part 8.2818407 magnetization
Broyden mixing:
rms(total) = 0.42646E+01 rms(broyden)= 0.42622E+01
rms(prec ) = 0.44243E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -20596.15785859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32946968
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03928848
eigenvalues EBANDS = -2988.91126530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.56000795 eV
energy without entropy = -434.59929643 energy(sigma->0) = -434.57310411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4577124E+02 (-0.1484061E+02)
number of electron 183.9999970 magnetization
augmentation part 6.3821867 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21024.20082517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.55704369
PAW double counting = 10134.72518179 -9989.23603300
entropy T*S EENTRO = 0.03957459
eigenvalues EBANDS = -2535.20582326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.78877017 eV
energy without entropy = -388.82834476 energy(sigma->0) = -388.80196170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3434758E+01 (-0.1299268E+01)
number of electron 183.9999970 magnetization
augmentation part 6.0964457 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2896 1.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21166.58426656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.68796828
PAW double counting = 15042.20795180 -14897.43799684
entropy T*S EENTRO = 0.02293702
eigenvalues EBANDS = -2396.78271707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.35401218 eV
energy without entropy = -385.37694920 energy(sigma->0) = -385.36165785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1467662E+01 (-0.1874863E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1890340 magnetization
Broyden mixing:
rms(total) = 0.43353E+00 rms(broyden)= 0.43346E+00
rms(prec ) = 0.45381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.2433 1.0679 1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21241.07213802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.68751306
PAW double counting = 17291.78239452 -17147.22861241
entropy T*S EENTRO = 0.05512722
eigenvalues EBANDS = -2324.64274568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.88635012 eV
energy without entropy = -383.94147733 energy(sigma->0) = -383.90472585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5143497E+00 (-0.1656904E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1668082 magnetization
Broyden mixing:
rms(total) = 0.11906E+00 rms(broyden)= 0.11888E+00
rms(prec ) = 0.13901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
2.3354 1.0708 1.0708 0.7750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21323.03635379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67894412
PAW double counting = 18926.63523237 -18782.37396389
entropy T*S EENTRO = 0.02786712
eigenvalues EBANDS = -2245.83583758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37200045 eV
energy without entropy = -383.39986757 energy(sigma->0) = -383.38128949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7638056E-01 (-0.1976300E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1549517 magnetization
Broyden mixing:
rms(total) = 0.95688E-01 rms(broyden)= 0.95611E-01
rms(prec ) = 0.11170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
2.3022 1.1360 0.9263 0.7782 0.7782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21344.16107007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34130473
PAW double counting = 19071.70139951 -18927.43357993
entropy T*S EENTRO = 0.03052654
eigenvalues EBANDS = -2225.30631187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29561989 eV
energy without entropy = -383.32614644 energy(sigma->0) = -383.30579541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2379476E-01 (-0.1261069E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1501772 magnetization
Broyden mixing:
rms(total) = 0.76633E-01 rms(broyden)= 0.76523E-01
rms(prec ) = 0.93244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.2295 1.4100 1.0931 1.0931 0.8711 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21352.90168088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46683961
PAW double counting = 19054.92271983 -18910.61658351
entropy T*S EENTRO = 0.03938332
eigenvalues EBANDS = -2216.71461470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27182513 eV
energy without entropy = -383.31120846 energy(sigma->0) = -383.28495291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3669259E-01 (-0.7791600E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1522695 magnetization
Broyden mixing:
rms(total) = 0.50219E-01 rms(broyden)= 0.50112E-01
rms(prec ) = 0.63962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
2.0953 2.0953 1.0507 1.0507 0.9181 0.9181 0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21368.42084429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70332347
PAW double counting = 19036.98692833 -18892.62183153
entropy T*S EENTRO = 0.04889645
eigenvalues EBANDS = -2201.46371616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23513254 eV
energy without entropy = -383.28402899 energy(sigma->0) = -383.25143135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1740703E-01 (-0.1795879E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1487893 magnetization
Broyden mixing:
rms(total) = 0.31939E-01 rms(broyden)= 0.31917E-01
rms(prec ) = 0.44854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
2.4823 2.4823 1.1439 1.1439 0.9267 0.9754 0.9754 0.3907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21384.10659077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98475675
PAW double counting = 19034.28334215 -18889.88740164
entropy T*S EENTRO = 0.05180059
eigenvalues EBANDS = -2186.07574377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21772550 eV
energy without entropy = -383.26952609 energy(sigma->0) = -383.23499237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5806492E-04 (-0.4989075E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1444809 magnetization
Broyden mixing:
rms(total) = 0.70852E-01 rms(broyden)= 0.70703E-01
rms(prec ) = 0.80131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.5420 2.5420 0.9886 0.9886 1.1154 1.1154 0.8777 0.3909 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21401.61182139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23303645
PAW double counting = 19012.17577827 -18867.74765930
entropy T*S EENTRO = 0.04919349
eigenvalues EBANDS = -2168.84830615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21766744 eV
energy without entropy = -383.26686093 energy(sigma->0) = -383.23406527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6040706E-02 (-0.1008527E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1455051 magnetization
Broyden mixing:
rms(total) = 0.31119E-01 rms(broyden)= 0.31034E-01
rms(prec ) = 0.38290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
2.5802 2.5802 1.0667 1.0667 1.0953 1.0953 0.7440 0.6020 0.3767 0.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21403.87233562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26157143
PAW double counting = 19008.86681802 -18864.43331142
entropy T*S EENTRO = 0.05000383
eigenvalues EBANDS = -2166.61648418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21162673 eV
energy without entropy = -383.26163057 energy(sigma->0) = -383.22829468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5361203E-02 (-0.1377333E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1452265 magnetization
Broyden mixing:
rms(total) = 0.29219E-01 rms(broyden)= 0.29086E-01
rms(prec ) = 0.35732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
3.1075 2.5149 1.0163 1.0163 1.1681 1.1681 1.0581 0.7962 0.4059 0.3603
0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21409.56677391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32501883
PAW double counting = 19004.13432224 -18859.69686998
entropy T*S EENTRO = 0.05175966
eigenvalues EBANDS = -2160.99655597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21698794 eV
energy without entropy = -383.26874759 energy(sigma->0) = -383.23424116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4154483E-02 (-0.7176223E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1441839 magnetization
Broyden mixing:
rms(total) = 0.20537E-01 rms(broyden)= 0.20446E-01
rms(prec ) = 0.25559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
3.3444 2.5009 1.2518 1.2518 1.0634 1.0634 0.9704 0.8938 0.8938 0.3924
0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21418.13790556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42309790
PAW double counting = 18997.32489867 -18852.87669886
entropy T*S EENTRO = 0.04992191
eigenvalues EBANDS = -2152.53656768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22114242 eV
energy without entropy = -383.27106433 energy(sigma->0) = -383.23778306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6508169E-02 (-0.3277689E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1447307 magnetization
Broyden mixing:
rms(total) = 0.10045E-01 rms(broyden)= 0.10035E-01
rms(prec ) = 0.13998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
4.0992 2.5171 1.5814 0.9889 0.9889 1.1780 1.1780 1.0718 1.0718 0.7889
0.3919 0.3115 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21423.33169224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45774675
PAW double counting = 18989.43550787 -18844.98343034
entropy T*S EENTRO = 0.05040984
eigenvalues EBANDS = -2147.38830367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22765059 eV
energy without entropy = -383.27806043 energy(sigma->0) = -383.24445387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1083027E-01 (-0.2965913E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1440328 magnetization
Broyden mixing:
rms(total) = 0.92243E-02 rms(broyden)= 0.91940E-02
rms(prec ) = 0.11079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
5.3233 2.5334 2.3095 1.0407 1.0407 1.1172 1.1172 1.1123 1.0666 1.0666
0.7159 0.3919 0.3117 0.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21431.38162757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50574425
PAW double counting = 18977.24850895 -18832.79228900
entropy T*S EENTRO = 0.05085572
eigenvalues EBANDS = -2139.40178440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23848086 eV
energy without entropy = -383.28933658 energy(sigma->0) = -383.25543276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9537298E-02 (-0.2272610E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1435848 magnetization
Broyden mixing:
rms(total) = 0.14066E-01 rms(broyden)= 0.14055E-01
rms(prec ) = 0.15615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
5.4123 2.4760 2.4760 1.1596 1.1596 0.9803 0.9803 1.1046 1.1046 1.0574
0.6332 0.6332 0.3917 0.3113 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21435.76586637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52518209
PAW double counting = 18976.56180647 -18832.10611143
entropy T*S EENTRO = 0.05135922
eigenvalues EBANDS = -2135.04649933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24801816 eV
energy without entropy = -383.29937737 energy(sigma->0) = -383.26513789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3185623E-02 (-0.4784640E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1437670 magnetization
Broyden mixing:
rms(total) = 0.74015E-02 rms(broyden)= 0.73935E-02
rms(prec ) = 0.83205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
5.8465 2.6344 2.6344 1.4574 1.4574 1.0061 1.0061 1.0732 1.0732 0.8914
0.8914 0.9818 0.7561 0.3918 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21436.15858483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51918561
PAW double counting = 18979.22604422 -18834.77040816
entropy T*S EENTRO = 0.05106332
eigenvalues EBANDS = -2134.65061513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25120378 eV
energy without entropy = -383.30226710 energy(sigma->0) = -383.26822489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5326738E-02 (-0.1071196E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1440416 magnetization
Broyden mixing:
rms(total) = 0.58499E-02 rms(broyden)= 0.58085E-02
rms(prec ) = 0.65575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
6.7134 2.9714 2.3857 1.4712 1.2612 1.2612 0.9594 0.9594 1.1249 1.1249
0.9235 0.9235 0.8446 0.7900 0.3918 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21437.14276312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51326866
PAW double counting = 18984.90794011 -18840.45189422
entropy T*S EENTRO = 0.05071077
eigenvalues EBANDS = -2133.66590391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25653052 eV
energy without entropy = -383.30724129 energy(sigma->0) = -383.27343411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2337596E-02 (-0.1285553E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1439839 magnetization
Broyden mixing:
rms(total) = 0.44272E-02 rms(broyden)= 0.44266E-02
rms(prec ) = 0.49006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
6.9243 3.1679 2.2936 1.7393 1.3432 1.3432 0.9913 0.9913 1.1167 1.1167
0.9906 0.9906 0.7871 0.7959 0.7959 0.3918 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21437.60726235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50638250
PAW double counting = 18983.32997717 -18838.87307256
entropy T*S EENTRO = 0.05078800
eigenvalues EBANDS = -2133.19779207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25886811 eV
energy without entropy = -383.30965611 energy(sigma->0) = -383.27579744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1992647E-02 (-0.1517205E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1439207 magnetization
Broyden mixing:
rms(total) = 0.16267E-02 rms(broyden)= 0.16163E-02
rms(prec ) = 0.19001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
7.3071 3.8844 2.2093 2.2093 1.7682 0.9895 0.9895 1.0745 1.0745 1.0665
1.0665 0.9760 0.9760 0.9331 0.9331 0.7791 0.3918 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21437.83289799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50256479
PAW double counting = 18984.15357297 -18839.69650927
entropy T*S EENTRO = 0.05088177
eigenvalues EBANDS = -2132.97058423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26086076 eV
energy without entropy = -383.31174253 energy(sigma->0) = -383.27782135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1928448E-02 (-0.1085933E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1437805 magnetization
Broyden mixing:
rms(total) = 0.92386E-03 rms(broyden)= 0.91558E-03
rms(prec ) = 0.10848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
7.7263 4.2986 2.4696 2.4696 1.3837 1.3837 0.9804 0.9804 0.9763 0.9763
1.0849 1.0849 1.0886 1.0886 0.8549 0.8549 0.7821 0.3918 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21438.06498759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50033835
PAW double counting = 18986.02385360 -18841.56736746
entropy T*S EENTRO = 0.05080980
eigenvalues EBANDS = -2132.73754710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26278921 eV
energy without entropy = -383.31359900 energy(sigma->0) = -383.27972581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6231559E-03 (-0.1938901E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1437003 magnetization
Broyden mixing:
rms(total) = 0.80307E-03 rms(broyden)= 0.80157E-03
rms(prec ) = 0.91806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6106
8.0138 4.4887 2.4598 2.4598 1.7683 1.7683 0.9878 0.9878 1.1564 1.1564
1.0066 1.0066 1.0027 1.0027 0.9926 0.8876 0.8876 0.7753 0.3918 0.3114
0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21438.16635596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50032944
PAW double counting = 18986.17634515 -18841.71976645
entropy T*S EENTRO = 0.05077346
eigenvalues EBANDS = -2132.63684919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26341236 eV
energy without entropy = -383.31418583 energy(sigma->0) = -383.28033685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4182030E-03 (-0.1645608E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1437489 magnetization
Broyden mixing:
rms(total) = 0.28965E-03 rms(broyden)= 0.28914E-03
rms(prec ) = 0.37307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
8.3236 5.2601 2.9302 2.4607 2.2928 1.3538 1.3538 0.9879 0.9879 1.2004
1.2004 1.0083 1.0083 1.0122 1.0122 0.9209 0.8682 0.8682 0.7770 0.3918
0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21438.19863335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49958525
PAW double counting = 18985.64390208 -18841.18726320
entropy T*S EENTRO = 0.05080538
eigenvalues EBANDS = -2132.60433792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26383057 eV
energy without entropy = -383.31463595 energy(sigma->0) = -383.28076569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2317267E-03 (-0.9284047E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1437564 magnetization
Broyden mixing:
rms(total) = 0.31172E-03 rms(broyden)= 0.31078E-03
rms(prec ) = 0.35115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
8.4822 5.3522 3.0164 2.5163 1.8129 1.8129 1.5731 0.9887 0.9887 1.1943
1.1943 1.0037 1.0037 1.0427 1.0427 0.9330 0.9330 0.8595 0.8595 0.7886
0.3918 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21438.22083313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49956514
PAW double counting = 18985.46887643 -18841.01229192
entropy T*S EENTRO = 0.05081725
eigenvalues EBANDS = -2132.58230726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26406229 eV
energy without entropy = -383.31487955 energy(sigma->0) = -383.28100138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5311832E-04 (-0.2117271E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1437503 magnetization
Broyden mixing:
rms(total) = 0.18293E-03 rms(broyden)= 0.18289E-03
rms(prec ) = 0.21243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
8.5593 5.8534 3.3189 2.5981 2.1107 2.1107 1.2890 1.2890 0.9877 0.9877
1.2499 1.2499 1.0153 1.0153 0.9864 0.9864 1.0587 0.8614 0.8614 0.9149
0.7819 0.3918 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21438.23095522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49955286
PAW double counting = 18985.45899736 -18841.00240667
entropy T*S EENTRO = 0.05080736
eigenvalues EBANDS = -2132.57222229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26411541 eV
energy without entropy = -383.31492277 energy(sigma->0) = -383.28105120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6297858E-04 (-0.2709600E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1437365 magnetization
Broyden mixing:
rms(total) = 0.14997E-03 rms(broyden)= 0.14992E-03
rms(prec ) = 0.16894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6943
8.6542 5.9581 3.4232 2.4822 2.1737 1.9756 1.3478 1.3478 0.9882 0.9882
1.2811 1.2811 1.0016 1.0016 1.0424 1.0424 0.9319 0.9319 0.9207 0.8931
0.8931 0.7834 0.3918 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21438.24112784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49960184
PAW double counting = 18985.36984691 -18840.91330849
entropy T*S EENTRO = 0.05080909
eigenvalues EBANDS = -2132.56211109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26417839 eV
energy without entropy = -383.31498747 energy(sigma->0) = -383.28111475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1097203E-04 (-0.7454275E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1437349 magnetization
Broyden mixing:
rms(total) = 0.85943E-04 rms(broyden)= 0.85373E-04
rms(prec ) = 0.10113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
8.6976 6.0345 3.6985 2.4288 2.4288 1.8941 1.5253 1.5253 1.4019 1.4019
0.9866 0.9866 1.0057 1.0057 1.1219 1.1219 0.9713 0.9713 0.9020 0.9020
0.8418 0.8418 0.7770 0.3918 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21438.24177232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49949618
PAW double counting = 18985.37178926 -18840.91523335
entropy T*S EENTRO = 0.05080838
eigenvalues EBANDS = -2132.56138871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26418936 eV
energy without entropy = -383.31499774 energy(sigma->0) = -383.28112549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2006406E-04 (-0.9871775E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1437566 magnetization
Broyden mixing:
rms(total) = 0.15721E-03 rms(broyden)= 0.15710E-03
rms(prec ) = 0.16800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7413
8.7622 6.5981 4.1471 2.8040 2.3331 2.3331 1.5233 1.5233 1.2824 1.2824
0.9875 0.9875 1.0117 1.0117 1.0106 1.0106 1.1055 1.1055 0.8863 0.8863
0.9265 0.8513 0.8513 0.7805 0.3918 0.3114 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21438.24603726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49942725
PAW double counting = 18985.36328745 -18840.90670086
entropy T*S EENTRO = 0.05081053
eigenvalues EBANDS = -2132.55710773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26420943 eV
energy without entropy = -383.31501996 energy(sigma->0) = -383.28114627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8506915E-05 (-0.3511559E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1437566 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.29040560
-Hartree energ DENC = -21438.24975665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49948646
PAW double counting = 18985.36859064 -18840.91203360
entropy T*S EENTRO = 0.05080935
eigenvalues EBANDS = -2132.55342532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26421793 eV
energy without entropy = -383.31502728 energy(sigma->0) = -383.28115438
--------------------------------------------------------------------------------------------------------
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 -57.5554 2 -57.3975 3 -57.9477 4 -57.6490 5 -57.5281
6 -58.0518 7 -93.0295 8 -93.4969 9 -93.0048 10 -92.7491
11 -92.7561 12 -93.1603 13 -93.6007 14 -93.1333 15 -92.8236
16 -92.7698 17 -79.3379 18 -79.6702 19 -80.4105 20 -80.2230
21 -79.5904 22 -79.8209 23 -80.5285 24 -80.3104 25 -71.9507
26 -72.2151 27 -72.1742 28 -71.9319 29 -72.1551 30 -72.3099
31 -41.6761 32 -41.5809 33 -43.3824 34 -41.1941 35 -41.1493
36 -41.2563 37 -41.7466 38 -41.7808 39 -41.7146 40 -44.7265
41 -44.6632 42 -39.6944 43 -39.7150 44 -39.7214 45 -39.6915
46 -39.7200 47 -39.8006 48 -42.9133 49 -42.9276 50 -42.8151
51 -42.9072 52 -41.8182 53 -41.7425 54 -43.5928 55 -41.4340
56 -41.4301 57 -41.4675 58 -41.8452 59 -41.8709 60 -41.8152
61 -44.8516 62 -44.7682 63 -39.9417 64 -39.8291 65 -39.8505
66 -39.8430 67 -39.7121 68 -39.7931 69 -42.8963 70 -42.8917
71 -43.0247 72 -43.0411
E-fermi : -5.1755 XC(G=0): -1.0219 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0941 2.00000
2 -24.9828 2.00000
3 -24.5470 2.00000
4 -24.4261 2.00000
5 -24.1964 2.00000
6 -24.0329 2.00000
7 -23.6796 2.00000
8 -23.4989 2.00000
9 -20.5583 2.00000
10 -20.5037 2.00000
11 -20.3299 2.00000
12 -20.3147 2.00000
13 -19.5413 2.00000
14 -19.5120 2.00000
15 -17.3517 2.00000
16 -17.2054 2.00000
17 -16.8733 2.00000
18 -16.6754 2.00000
19 -16.4497 2.00000
20 -16.2504 2.00000
21 -13.7367 2.00000
22 -13.5678 2.00000
23 -13.3949 2.00000
24 -13.1957 2.00000
25 -12.7902 2.00000
26 -12.7567 2.00000
27 -12.5890 2.00000
28 -12.4863 2.00000
29 -12.2809 2.00000
30 -12.0804 2.00000
31 -11.7251 2.00000
32 -11.5705 2.00000
33 -11.4330 2.00000
34 -11.3350 2.00000
35 -11.3036 2.00000
36 -11.2272 2.00000
37 -10.5733 2.00000
38 -10.5094 2.00000
39 -10.2990 2.00000
40 -10.1573 2.00000
41 -10.0579 2.00000
42 -9.9045 2.00000
43 -9.8882 2.00000
44 -9.7630 2.00000
45 -9.6754 2.00000
46 -9.6630 2.00000
47 -9.5597 2.00000
48 -9.5257 2.00000
49 -9.4395 2.00000
50 -9.4031 2.00000
51 -9.3199 2.00000
52 -9.2319 2.00000
53 -9.1429 2.00000
54 -9.0608 2.00000
55 -9.0569 2.00000
56 -8.8930 2.00000
57 -8.8493 2.00000
58 -8.6762 2.00000
59 -8.6365 2.00000
60 -8.6130 2.00000
61 -8.4966 2.00000
62 -8.4172 2.00000
63 -8.2005 2.00000
64 -8.1633 2.00000
65 -8.1519 2.00000
66 -8.0402 2.00000
67 -7.9084 2.00000
68 -7.8909 2.00000
69 -7.8583 2.00000
70 -7.7674 2.00000
71 -7.5392 2.00000
72 -7.4662 2.00000
73 -7.4497 2.00000
74 -7.3330 2.00000
75 -7.2093 2.00000
76 -7.1344 2.00000
77 -7.0528 2.00000
78 -7.0037 2.00000
79 -6.8939 2.00000
80 -6.8239 2.00000
81 -6.8147 2.00000
82 -6.7032 2.00000
83 -6.6921 2.00000
84 -6.5220 2.00000
85 -6.1139 2.00000
86 -6.0528 2.00000
87 -5.9041 2.00000
88 -5.8491 2.00002
89 -5.3986 2.06666
90 -5.3772 2.05190
91 -5.3411 1.99365
92 -5.3069 1.88776
93 -0.8360 -0.00000
94 -0.7486 -0.00000
95 -0.3912 -0.00000
96 -0.2849 -0.00000
97 -0.1907 -0.00000
98 -0.1080 -0.00000
99 -0.0319 -0.00000
100 0.0158 -0.00000
101 0.1643 0.00000
102 0.2554 0.00000
103 0.2727 0.00000
104 0.3460 0.00000
105 0.3894 0.00000
106 0.4142 0.00000
107 0.5212 0.00000
108 0.5585 0.00000
109 0.5785 0.00000
110 0.6245 0.00000
111 0.6663 0.00000
112 0.6787 0.00000
113 0.6981 0.00000
114 0.7174 0.00000
115 0.7625 0.00000
116 0.7979 0.00000
117 0.8131 0.00000
118 0.8296 0.00000
119 0.8520 0.00000
120 0.8773 0.00000
121 0.9132 0.00000
122 0.9297 0.00000
123 0.9674 0.00000
124 1.0626 0.00000
125 1.0788 0.00000
126 1.0880 0.00000
127 1.1112 0.00000
128 1.1519 0.00000
129 1.1778 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.100 0.202 -0.036 0.015 0.031 -0.006
-3.072 1.329 -0.076 -0.159 0.035 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4856.90149 4478.11762 5745.25852 695.09881 -471.49357 1255.41780
Hartree 6816.86175 6609.65689 8011.73709 601.22148 -401.24417 1212.52930
E(xc) -723.98101 -724.40186 -724.18154 0.22668 -0.29668 -0.02691
Local -13663.16813-13077.54366-15726.58157 -1290.29723 851.80026 -2471.28170
n-local -65.32149 -62.04579 -64.08581 -0.39826 -0.09917 -1.95043
augment 10.85705 10.14603 10.03465 -0.33823 1.41882 0.00233
Kinetic 2747.52566 2742.56460 2724.07731 -4.04214 20.24982 6.71346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5619411 -10.7434338 -10.9785986 1.4711052 0.3353119 1.4038568
in kB -1.3461745 -1.9125429 -1.9544069 0.2618857 0.0596921 0.2499142
external PRESSURE = -1.7377081 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.310E+02 -.107E+03 -.102E+03 0.296E+02 0.103E+03 -.118E+01 0.137E+01 0.328E+01 -.186E-04 -.244E-04 0.250E-04
0.619E+02 0.184E+03 0.281E+02 -.616E+02 -.181E+03 -.278E+02 -.317E+00 -.305E+01 -.270E+00 0.393E-04 -.343E-04 -.139E-04
0.157E+03 0.112E+03 0.250E+02 -.156E+03 -.109E+03 -.248E+02 -.166E+01 -.259E+01 -.244E+00 0.170E-04 0.195E-04 0.722E-05
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0.564E+02 -.737E+02 -.112E+03 -.534E+02 0.737E+02 0.111E+03 -.309E+01 0.143E+00 0.699E+00 -.204E-04 0.377E-04 -.193E-04
0.506E+02 -.154E+03 -.630E+02 -.485E+02 0.152E+03 0.618E+02 -.215E+01 0.166E+01 0.121E+01 -.151E-04 -.999E-04 0.592E-04
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0.460E+02 0.107E+03 0.913E+02 -.479E+02 -.107E+03 -.930E+02 0.195E+01 0.488E+00 0.177E+01 0.797E-04 -.838E-04 -.287E-04
0.653E+02 0.118E+03 -.105E+03 -.667E+02 -.118E+03 0.107E+03 0.141E+01 0.126E+00 -.190E+01 -.209E-03 -.856E-04 -.354E-03
-.782E+02 -.641E+02 0.264E+03 0.114E+03 0.612E+02 -.274E+03 -.360E+02 0.289E+01 0.105E+02 0.154E-03 -.595E-04 -.440E-04
0.862E+02 -.568E+02 -.105E+03 -.930E+02 0.540E+02 0.123E+03 0.680E+01 0.278E+01 -.177E+02 0.193E-03 -.209E-04 -.519E-04
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0.239E+03 -.228E+03 -.521E+02 -.224E+03 0.261E+03 0.437E+02 -.158E+02 -.332E+02 0.850E+01 0.650E-04 -.918E-05 0.883E-04
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0.103E+03 0.418E+02 -.207E+03 -.102E+03 -.570E+02 0.210E+03 -.103E+01 0.152E+02 -.335E+01 0.103E-04 0.681E-04 -.416E-04
0.367E+02 -.130E+03 0.894E+02 -.529E+02 0.133E+03 -.977E+02 0.162E+02 -.252E+01 0.827E+01 -.185E-04 -.137E-04 -.479E-04
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-.772E+02 0.823E+02 -.215E+03 0.642E+02 -.875E+02 0.220E+03 0.131E+02 0.523E+01 -.544E+01 0.103E-03 0.433E-04 -.235E-03
-.770E+02 0.187E+03 0.103E+03 0.630E+02 -.188E+03 -.109E+03 0.140E+02 0.140E+01 0.614E+01 -.123E-03 0.127E-03 0.505E-04
0.450E+02 0.278E+02 -.719E+02 -.466E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.891E-05 -.164E-05 0.203E-04
0.102E+02 -.738E+02 -.428E+02 -.909E+01 0.787E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.751E-05 -.136E-05 0.143E-04
0.464E+02 -.466E+02 0.776E+02 -.525E+02 0.500E+02 -.815E+02 0.613E+01 -.338E+01 0.393E+01 0.696E-04 -.394E-04 0.259E-04
0.277E+02 0.634E+02 -.495E+02 -.284E+02 -.657E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 0.146E-04 -.527E-05 -.131E-04
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0.504E+02 0.584E+02 0.413E+02 -.543E+02 -.601E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 0.248E-04 -.416E-05 0.656E-05
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.506E+02 0.388E+01 -.553E+00 0.367E+01 0.175E-05 0.176E-05 -.500E-05
0.575E+02 0.405E+02 -.475E+02 -.598E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.131E-05 0.560E-05 0.165E-04
0.384E+01 0.677E+02 0.277E+02 -.592E+00 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.708E-05 0.145E-05 -.413E-05
0.652E+02 -.599E+02 0.934E+02 -.698E+02 0.639E+02 -.990E+02 0.457E+01 -.398E+01 0.566E+01 0.123E-04 -.184E-04 -.952E-06
0.114E+03 0.398E+00 -.449E+02 -.121E+03 -.227E+01 0.483E+02 0.735E+01 0.187E+01 -.335E+01 0.599E-04 0.137E-04 -.398E-05
-.908E+01 -.345E+02 0.498E+02 0.101E+02 0.354E+02 -.527E+02 -.106E+01 -.873E+00 0.287E+01 0.191E-04 0.139E-05 0.715E-05
0.106E+02 -.630E+02 -.279E+02 -.106E+02 0.655E+02 0.298E+02 0.477E-01 -.244E+01 -.190E+01 0.200E-04 -.536E-05 0.699E-05
-.814E+01 0.396E+02 -.941E+01 0.964E+01 -.415E+02 0.110E+02 -.152E+01 0.200E+01 -.163E+01 -.110E-04 -.339E-05 -.991E-05
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0.279E+02 0.605E+02 -.202E+01 -.299E+02 -.626E+02 0.761E+00 0.195E+01 0.205E+01 0.128E+01 0.167E-04 -.845E-06 0.194E-05
-.143E+02 0.443E+02 -.332E+02 0.168E+02 -.458E+02 0.344E+02 -.249E+01 0.144E+01 -.122E+01 -.136E-04 0.104E-04 -.253E-04
0.874E+02 -.192E+02 -.264E+02 -.941E+02 0.215E+02 0.252E+02 0.674E+01 -.226E+01 0.117E+01 0.398E-05 0.668E-05 0.590E-05
-.176E+02 -.434E+02 -.794E+02 0.210E+02 0.476E+02 0.841E+02 -.340E+01 -.422E+01 -.470E+01 -.159E-05 0.141E-04 -.845E-05
-.417E+02 -.339E+02 0.661E+02 0.472E+02 0.357E+02 -.703E+02 -.558E+01 -.171E+01 0.412E+01 0.120E-04 0.508E-05 -.273E-04
0.946E+01 -.556E+02 -.608E+02 -.881E+01 0.588E+02 0.672E+02 -.751E+00 -.310E+01 -.646E+01 -.621E-05 0.855E-05 0.228E-04
-.215E+02 -.110E+02 -.863E+02 0.208E+02 0.111E+02 0.915E+02 0.743E+00 -.306E-01 -.522E+01 -.110E-04 0.109E-04 -.599E-05
-.960E+02 0.159E+02 -.752E+01 0.101E+03 -.177E+02 0.671E+01 -.493E+01 0.187E+01 0.856E+00 -.205E-04 0.864E-05 -.142E-04
-.386E+02 -.624E+02 0.772E+02 0.416E+02 0.691E+02 -.802E+02 -.306E+01 -.673E+01 0.304E+01 0.294E-04 0.610E-04 -.309E-04
0.115E+02 -.699E+01 -.848E+02 -.115E+02 0.614E+01 0.902E+02 0.218E+00 0.943E+00 -.532E+01 -.155E-04 0.169E-04 0.843E-05
0.306E+02 0.272E+02 0.361E+00 -.335E+02 -.314E+02 -.260E+01 0.275E+01 0.412E+01 0.237E+01 -.158E-04 0.714E-06 -.954E-05
0.389E+02 -.680E+02 -.996E+01 -.411E+02 0.722E+02 0.901E+01 0.234E+01 -.452E+01 0.108E+01 -.906E-05 0.252E-05 0.126E-05
0.105E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.169E+00 -.493E+01 0.214E+01 -.584E-05 -.396E-04 0.187E-04
0.341E+01 -.365E+02 -.737E+02 -.318E+01 0.370E+02 0.790E+02 -.226E+00 -.565E+00 -.533E+01 -.617E-05 -.184E-04 0.206E-04
0.613E+02 -.165E+02 -.196E+00 -.661E+02 0.142E+02 -.911E+00 0.475E+01 0.231E+01 0.111E+01 0.751E-05 -.162E-04 0.122E-04
-.365E+02 -.894E+02 0.872E+02 0.385E+02 0.957E+02 -.923E+02 -.205E+01 -.628E+01 0.505E+01 -.174E-04 -.792E-04 0.891E-05
-.381E+02 -.907E+02 -.714E+02 0.385E+02 0.968E+02 0.771E+02 -.330E+00 -.605E+01 -.573E+01 -.626E-05 -.676E-04 -.248E-04
-.485E+02 0.154E+02 0.520E+02 0.492E+02 -.155E+02 -.551E+02 -.726E+00 0.140E+00 0.300E+01 0.648E-05 -.117E-04 -.466E-05
-.732E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.243E+01 0.820E+00 -.172E+01 0.181E-04 -.190E-04 -.406E-04
0.357E+02 0.466E+02 0.894E+00 -.384E+02 -.480E+02 0.106E+00 0.264E+01 0.134E+01 -.997E+00 0.408E-05 0.361E-06 -.562E-05
0.501E+01 0.284E+01 0.542E+02 -.556E+01 -.102E+01 -.568E+02 0.542E+00 -.180E+01 0.249E+01 0.772E-05 -.728E-05 0.143E-04
0.324E+02 -.870E+00 -.311E+02 -.348E+02 0.288E+01 0.313E+02 0.232E+01 -.202E+01 -.222E+00 -.438E-04 0.105E-04 -.446E-04
0.165E+02 0.592E+02 -.258E+02 -.176E+02 -.621E+02 0.262E+02 0.110E+01 0.286E+01 -.400E+00 -.226E-04 -.238E-04 -.561E-04
-.300E+02 -.573E+02 -.567E+02 0.312E+02 0.640E+02 0.584E+02 -.127E+01 -.683E+01 -.171E+01 0.303E-04 0.169E-03 0.204E-04
-.772E+02 0.578E+02 -.458E+02 0.827E+02 -.619E+02 0.473E+02 -.562E+01 0.412E+01 -.152E+01 0.142E-03 -.960E-04 -.605E-06
-.715E+02 0.120E+02 0.650E+02 0.767E+02 -.105E+02 -.698E+02 -.517E+01 -.156E+01 0.476E+01 -.818E-04 0.294E-05 0.859E-04
-.362E+02 0.839E+02 -.328E+02 0.382E+02 -.893E+02 0.372E+02 -.196E+01 0.538E+01 -.433E+01 -.416E-04 0.108E-03 -.562E-04
-----------------------------------------------------------------------------------------------
0.352E+02 -.562E+02 -.324E+02 0.568E-13 0.242E-12 0.433E-12 -.353E+02 0.561E+02 0.324E+02 0.553E-03 -.807E-03 -.188E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55221 10.52589 4.97069 -0.006331 0.000322 -0.008052
8.11172 7.92177 4.23959 0.001182 -0.008010 0.008449
4.20571 9.10103 3.49006 0.006106 0.008769 0.001615
19.29423 12.80541 7.21822 0.068877 -0.037983 0.017213
16.46234 11.65832 7.33602 -0.122774 0.112431 -0.082389
17.75574 15.53244 7.21726 -0.000525 -0.007623 -0.002893
8.16972 9.78565 4.34347 -0.038470 -0.004321 -0.019181
5.15208 10.69567 3.75646 -0.010893 -0.003421 0.002951
10.90892 10.77239 5.48142 -0.002910 -0.030105 -0.000600
13.54328 9.46487 5.44962 -0.043101 -0.044302 -0.162857
11.33734 8.41959 7.35849 0.019114 0.057422 -0.019914
18.12499 11.53096 6.52690 -0.044618 -0.035809 -0.009554
19.18678 14.53029 6.54343 0.044929 -0.014659 -0.008761
18.98012 8.45587 6.44523 0.033327 0.078382 0.089609
17.03219 6.43070 5.38835 0.050304 0.037962 0.078452
16.87678 7.34994 8.31402 0.032057 0.034283 0.089484
8.54714 10.44333 2.87453 -0.015242 -0.000612 -0.025808
9.36391 10.19619 5.40773 -0.021337 0.032566 0.026834
5.88628 11.21574 2.34320 -0.021983 0.023681 -0.023974
4.09071 11.91620 4.16286 -0.028226 -0.006991 0.015648
17.97679 11.68737 4.88008 0.007217 0.042863 0.120085
18.67366 10.01749 6.86297 0.111931 -0.017715 -0.003195
19.05280 14.30745 4.88771 0.005097 0.012055 0.014124
20.61227 15.35691 6.77905 0.035868 0.048733 -0.049351
11.93406 9.49975 6.10849 -0.009185 -0.014632 -0.064185
10.46699 9.18255 8.63860 0.034865 -0.036343 -0.026290
14.07510 11.11118 5.44929 -0.017584 -0.098084 -0.014784
17.61872 7.41927 6.72175 -0.030807 -0.078442 -0.155634
17.93927 7.72667 9.61368 0.084873 -0.004493 0.050999
18.07986 5.17552 4.82577 -0.034672 0.033398 0.009990
6.20425 9.95344 5.84784 -0.000369 0.002841 -0.000826
6.78884 11.54232 5.33307 0.001902 -0.001604 -0.003082
7.78266 10.84991 2.41436 0.011607 -0.008594 0.003672
7.95669 7.46102 5.22669 -0.003291 -0.000599 0.002086
9.06321 7.54079 3.83814 -0.000824 -0.000142 0.000745
7.30858 7.58072 3.56882 -0.003874 -0.003795 -0.002443
3.41026 9.22524 2.73945 -0.002903 0.000660 -0.003618
3.73948 8.74702 4.42314 -0.001075 0.003116 0.000052
4.87750 8.30433 3.13641 -0.002320 -0.002410 -0.000747
5.33000 11.67496 1.69344 0.012883 -0.012388 0.022925
3.23875 11.66785 4.55314 0.019757 -0.002613 -0.005713
11.40266 11.16823 4.13494 -0.043061 -0.008105 -0.010117
10.88256 11.94667 6.40194 0.002420 -0.004767 -0.002253
14.30942 8.46204 6.26941 -0.011194 0.118824 -0.081708
13.64213 9.08571 4.00429 -0.096472 -0.121756 0.061236
10.39850 7.43988 6.74900 -0.048304 -0.060840 0.020392
12.53041 7.74257 7.93895 -0.009704 -0.008505 0.010880
9.52054 9.51383 8.46797 -0.017791 0.013772 0.011567
10.95003 9.79307 9.29420 -0.016324 -0.000345 -0.003391
14.88360 11.34633 4.87181 -0.047804 0.044978 -0.079576
14.19240 11.53853 6.36577 -0.099459 0.122113 -0.049428
19.13351 12.81999 8.30974 0.107430 0.031641 0.005910
20.31150 12.42788 7.03448 0.169205 0.089452 0.048513
18.36007 12.52147 4.53097 -0.056889 -0.038005 0.034027
16.43240 11.47611 8.41845 0.175565 0.099532 0.032853
15.90743 10.84197 6.85907 -0.194525 -0.004897 0.132561
15.96109 12.62082 7.10275 0.112356 -0.280417 0.124374
17.73333 16.54071 6.77568 0.002151 0.003476 -0.001451
17.81688 15.64417 8.31118 0.006665 -0.000374 0.000739
16.79268 15.05129 6.98945 0.006133 -0.004530 -0.001726
19.29353 15.05516 4.31867 0.000074 0.012781 -0.028273
20.62163 16.05438 7.45005 0.011712 0.059459 0.035363
19.32378 8.36199 4.99573 0.006534 -0.023345 -0.040788
20.15605 8.05577 7.26993 0.010963 -0.030926 -0.011143
15.78065 5.79459 5.88432 -0.020626 -0.016769 0.003621
16.78719 7.29115 4.19909 -0.003383 0.014895 -0.024086
15.76534 8.33997 8.42091 0.002905 -0.009875 0.003130
16.36234 5.96225 8.49261 -0.003983 -0.019557 -0.006551
18.13006 8.69947 9.84595 -0.010216 -0.070122 -0.015781
18.74901 7.14305 9.81884 -0.065903 0.059319 -0.018315
18.82008 5.40084 4.16569 0.011117 -0.002536 -0.014018
18.36761 4.42216 5.44585 0.001825 -0.018366 0.002359
-----------------------------------------------------------------------------------
total drift: -0.029356 -0.023605 -0.028517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2642179327 eV
energy without entropy= -383.3150272849 energy(sigma->0) = -383.28115438
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.503 0.013 2.189
5 0.674 1.513 0.017 2.204
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.318 1.948
9 0.678 0.960 0.266 1.905
10 0.681 0.986 0.237 1.904
11 0.679 0.982 0.235 1.897
12 0.667 0.970 0.341 1.979
13 0.672 0.961 0.320 1.954
14 0.674 0.967 0.275 1.915
15 0.679 0.980 0.234 1.893
16 0.680 0.981 0.238 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.945 0.010 4.199
22 1.234 2.979 0.004 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.946 0.011 4.201
25 0.974 2.196 0.006 3.176
26 0.963 2.234 0.014 3.212
27 0.973 2.224 0.015 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.239 0.014 3.214
30 0.964 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.151 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 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.165
57 0.160 0.002 0.000 0.163
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 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 563038. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8006. 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): 738.069
User time (sec): 647.834
System time (sec): 90.235
Elapsed time (sec): 737.912
Maximum memory used (kb): 1305364.
Average memory used (kb): N/A
Minor page faults: 403202
Major page faults: 0
Voluntary context switches: 13371