iterations/neb0_image08_iter61_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 10:47:42
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 0.227 0.525 0.347- 31 1.10 32 1.11 8 1.82 7 1.86
2 0.281 0.393 0.300- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.151 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.659 0.645 0.466- 52 1.10 53 1.20 12 1.94 13 1.95
5 0.573 0.576 0.539- 57 1.14 56 1.16 55 1.26 12 1.91
6 0.585 0.775 0.463- 59 1.11 60 1.11 58 1.12 13 1.97
7 0.279 0.487 0.305- 18 1.66 17 1.66 1 1.86 2 1.87
8 0.181 0.534 0.267- 20 1.67 19 1.68 1 1.82 3 1.87
9 0.364 0.531 0.379- 42 1.51 43 1.55 18 1.61 25 1.74
10 0.439 0.464 0.330- 44 1.59 45 1.68 25 1.73 27 1.86
11 0.385 0.415 0.502- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.613 0.579 0.440- 22 1.63 21 1.67 5 1.91 4 1.94
13 0.639 0.731 0.419- 23 1.68 24 1.73 4 1.95 6 1.97
14 0.627 0.424 0.414- 63 1.49 64 1.49 22 1.67 28 1.77
15 0.557 0.325 0.344- 66 1.47 65 1.50 30 1.73 28 1.81
16 0.554 0.367 0.540- 68 1.50 67 1.52 29 1.72 28 1.76
17 0.294 0.516 0.206- 33 0.98 7 1.66
18 0.311 0.515 0.387- 9 1.61 7 1.66
19 0.206 0.562 0.174- 40 0.97 8 1.68
20 0.146 0.594 0.297- 41 0.97 8 1.67
21 0.580 0.595 0.352- 54 0.98 12 1.67
22 0.634 0.504 0.443- 12 1.63 14 1.67
23 0.629 0.720 0.309- 61 0.98 13 1.68
24 0.680 0.792 0.425- 62 1.00 13 1.73
25 0.395 0.459 0.402- 10 1.73 9 1.74 11 1.75
26 0.359 0.456 0.590- 49 1.02 48 1.02 11 1.73
27 0.433 0.549 0.283- 50 1.04 10 1.86
28 0.578 0.377 0.433- 16 1.76 14 1.77 15 1.81
29 0.591 0.385 0.625- 70 1.02 69 1.03 16 1.72
30 0.591 0.261 0.305- 71 1.02 72 1.02 15 1.73
31 0.217 0.496 0.406- 1 1.10
32 0.237 0.574 0.371- 1 1.11
33 0.270 0.541 0.176- 17 0.98
34 0.275 0.370 0.366- 2 1.10
35 0.312 0.375 0.274- 2 1.10
36 0.254 0.376 0.255- 2 1.10
37 0.124 0.460 0.199- 3 1.10
38 0.135 0.437 0.311- 3 1.10
39 0.173 0.413 0.226- 3 1.10
40 0.187 0.583 0.130- 19 0.97
41 0.118 0.579 0.322- 20 0.97
42 0.373 0.553 0.284- 9 1.51
43 0.375 0.590 0.441- 9 1.55
44 0.484 0.465 0.388- 10 1.59
45 0.445 0.399 0.259- 10 1.68
46 0.353 0.360 0.482- 11 1.49
47 0.425 0.387 0.544- 11 1.49
48 0.328 0.474 0.585- 26 1.02
49 0.374 0.486 0.635- 26 1.02
50 0.458 0.579 0.312- 27 1.04
51 0.396 0.599 0.296-
52 0.653 0.653 0.538- 4 1.10
53 0.699 0.654 0.472- 4 1.20
54 0.591 0.622 0.302- 21 0.98
55 0.589 0.615 0.598- 5 1.26
56 0.564 0.526 0.573- 5 1.16
57 0.540 0.590 0.510- 5 1.14
58 0.582 0.826 0.433- 6 1.12
59 0.585 0.783 0.536- 6 1.11
60 0.552 0.752 0.447- 6 1.11
61 0.632 0.756 0.264- 23 0.98
62 0.680 0.816 0.483- 24 1.00
63 0.634 0.415 0.316- 14 1.49
64 0.665 0.395 0.467- 14 1.49
65 0.516 0.291 0.376- 15 1.50
66 0.549 0.367 0.265- 15 1.47
67 0.518 0.418 0.557- 16 1.52
68 0.536 0.299 0.550- 16 1.50
69 0.594 0.435 0.643- 29 1.03
70 0.619 0.359 0.642- 29 1.02
71 0.616 0.272 0.259- 30 1.02
72 0.600 0.221 0.343- 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)
0.226587630 0.524512540 0.346607790
0.280612770 0.393396610 0.300387610
0.150618560 0.453370440 0.248683590
0.659310850 0.644577000 0.466066230
0.573376510 0.576366680 0.539376480
0.584808580 0.774780250 0.462737730
0.279237520 0.486844520 0.305080040
0.181095360 0.533561570 0.266846490
0.363776810 0.530728230 0.378597060
0.439432870 0.463755980 0.329822290
0.384714400 0.415457370 0.501679240
0.613205760 0.579050570 0.440170430
0.639312620 0.730561840 0.418912190
0.627269980 0.423952510 0.413750830
0.557411870 0.324558920 0.343557110
0.554439110 0.367477860 0.539638510
0.293982530 0.516118590 0.205838700
0.311174100 0.515447660 0.386698020
0.206272360 0.561521130 0.174232960
0.145753660 0.593781980 0.296891510
0.580475750 0.594893160 0.352348060
0.634093060 0.503663180 0.442952450
0.629323640 0.720310250 0.309239070
0.680060490 0.791765140 0.424984710
0.394567740 0.459192720 0.402466430
0.359179010 0.455731990 0.590018550
0.432864380 0.549225590 0.283300440
0.578401330 0.376798260 0.433045860
0.590645520 0.385418590 0.625479980
0.591457430 0.261279060 0.304603040
0.216990130 0.496028850 0.406409200
0.237422670 0.574183980 0.370525710
0.269879000 0.540542620 0.175940140
0.275223090 0.370250780 0.366094960
0.312435570 0.374554260 0.273636630
0.254002430 0.376393060 0.254959100
0.124105580 0.459838880 0.198996030
0.135135070 0.436859840 0.311454940
0.172557590 0.412739990 0.225924530
0.187452230 0.582590500 0.130151620
0.117922340 0.578752490 0.322318110
0.372943480 0.553121480 0.283944460
0.375026230 0.590139200 0.440902690
0.483791150 0.465342300 0.388123580
0.444715890 0.399358740 0.258784310
0.352966610 0.359806340 0.481876710
0.425368370 0.386712570 0.543787580
0.327541920 0.474213020 0.584761110
0.374038240 0.486430320 0.635282930
0.457549540 0.578963660 0.312346140
0.396138260 0.599214700 0.295562660
0.653067600 0.652846450 0.537686790
0.698727450 0.653935770 0.472451360
0.590950380 0.621917040 0.302085010
0.588911530 0.615286690 0.598026480
0.564357350 0.525642010 0.572884990
0.539511180 0.589982360 0.509856870
0.582072790 0.825968150 0.433359900
0.584601010 0.783303980 0.535686990
0.551945050 0.751926720 0.446937180
0.631824420 0.755869210 0.264390910
0.679623790 0.815744000 0.483381330
0.633906740 0.415080010 0.315875640
0.664501580 0.394696340 0.467267160
0.515668670 0.290852550 0.376278900
0.548756360 0.366547350 0.264598250
0.517916470 0.418087000 0.557416750
0.535700340 0.298558620 0.549581290
0.594321360 0.434723280 0.642746570
0.618687880 0.359217630 0.641598840
0.615645430 0.271839400 0.259063700
0.600312880 0.221140600 0.342836520
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)
0.22658763 0.52451254 0.34660779
0.28061277 0.39339661 0.30038761
0.15061856 0.45337044 0.24868359
0.65931085 0.64457700 0.46606623
0.57337651 0.57636668 0.53937648
0.58480858 0.77478025 0.46273773
0.27923752 0.48684452 0.30508004
0.18109536 0.53356157 0.26684649
0.36377681 0.53072823 0.37859706
0.43943287 0.46375598 0.32982229
0.38471440 0.41545737 0.50167924
0.61320576 0.57905057 0.44017043
0.63931262 0.73056184 0.41891219
0.62726998 0.42395251 0.41375083
0.55741187 0.32455892 0.34355711
0.55443911 0.36747786 0.53963851
0.29398253 0.51611859 0.20583870
0.31117410 0.51544766 0.38669802
0.20627236 0.56152113 0.17423296
0.14575366 0.59378198 0.29689151
0.58047575 0.59489316 0.35234806
0.63409306 0.50366318 0.44295245
0.62932364 0.72031025 0.30923907
0.68006049 0.79176514 0.42498471
0.39456774 0.45919272 0.40246643
0.35917901 0.45573199 0.59001855
0.43286438 0.54922559 0.28330044
0.57840133 0.37679826 0.43304586
0.59064552 0.38541859 0.62547998
0.59145743 0.26127906 0.30460304
0.21699013 0.49602885 0.40640920
0.23742267 0.57418398 0.37052571
0.26987900 0.54054262 0.17594014
0.27522309 0.37025078 0.36609496
0.31243557 0.37455426 0.27363663
0.25400243 0.37639306 0.25495910
0.12410558 0.45983888 0.19899603
0.13513507 0.43685984 0.31145494
0.17255759 0.41273999 0.22592453
0.18745223 0.58259050 0.13015162
0.11792234 0.57875249 0.32231811
0.37294348 0.55312148 0.28394446
0.37502623 0.59013920 0.44090269
0.48379115 0.46534230 0.38812358
0.44471589 0.39935874 0.25878431
0.35296661 0.35980634 0.48187671
0.42536837 0.38671257 0.54378758
0.32754192 0.47421302 0.58476111
0.37403824 0.48643032 0.63528293
0.45754954 0.57896366 0.31234614
0.39613826 0.59921470 0.29556266
0.65306760 0.65284645 0.53768679
0.69872745 0.65393577 0.47245136
0.59095038 0.62191704 0.30208501
0.58891153 0.61528669 0.59802648
0.56435735 0.52564201 0.57288499
0.53951118 0.58998236 0.50985687
0.58207279 0.82596815 0.43335990
0.58460101 0.78330398 0.53568699
0.55194505 0.75192672 0.44693718
0.63182442 0.75586921 0.26439091
0.67962379 0.81574400 0.48338133
0.63390674 0.41508001 0.31587564
0.66450158 0.39469634 0.46726716
0.51566867 0.29085255 0.37627890
0.54875636 0.36654735 0.26459825
0.51791647 0.41808700 0.55741675
0.53570034 0.29855862 0.54958129
0.59432136 0.43472328 0.64274657
0.61868788 0.35921763 0.64159884
0.61564543 0.27183940 0.25906370
0.60031288 0.22114060 0.34283652
position of ions in cartesian coordinates (Angst):
6.79762890 10.49025080 5.19911685
8.41838310 7.86793220 4.50581415
4.51855680 9.06740880 3.73025385
19.77932550 12.89154000 6.99099345
17.20129530 11.52733360 8.09064720
17.54425740 15.49560500 6.94106595
8.37712560 9.73689040 4.57620060
5.43286080 10.67123140 4.00269735
10.91330430 10.61456460 5.67895590
13.18298610 9.27511960 4.94733435
11.54143200 8.30914740 7.52518860
18.39617280 11.58101140 6.60255645
19.17937860 14.61123680 6.28368285
18.81809940 8.47905020 6.20626245
16.72235610 6.49117840 5.15335665
16.63317330 7.34955720 8.09457765
8.81947590 10.32237180 3.08758050
9.33522300 10.30895320 5.80047030
6.18817080 11.23042260 2.61349440
4.37260980 11.87563960 4.45337265
17.41427250 11.89786320 5.28522090
19.02279180 10.07326360 6.64428675
18.87970920 14.40620500 4.63858605
20.40181470 15.83530280 6.37477065
11.83703220 9.18385440 6.03699645
10.77537030 9.11463980 8.85027825
12.98593140 10.98451180 4.24950660
17.35203990 7.53596520 6.49568790
17.71936560 7.70837180 9.38219970
17.74372290 5.22558120 4.56904560
6.50970390 9.92057700 6.09613800
7.12268010 11.48367960 5.55788565
8.09637000 10.81085240 2.63910210
8.25669270 7.40501560 5.49142440
9.37306710 7.49108520 4.10454945
7.62007290 7.52786120 3.82438650
3.72316740 9.19677760 2.98494045
4.05405210 8.73719680 4.67182410
5.17672770 8.25479980 3.38886795
5.62356690 11.65181000 1.95227430
3.53767020 11.57504980 4.83477165
11.18830440 11.06242960 4.25916690
11.25078690 11.80278400 6.61354035
14.51373450 9.30684600 5.82185370
13.34147670 7.98717480 3.88176465
10.58899830 7.19612680 7.22815065
12.76105110 7.73425140 8.15681370
9.82625760 9.48426040 8.77141665
11.22114720 9.72860640 9.52924395
13.72648620 11.57927320 4.68519210
11.88414780 11.98429400 4.43343990
19.59202800 13.05692900 8.06530185
20.96182350 13.07871540 7.08677040
17.72851140 12.43834080 4.53127515
17.66734590 12.30573380 8.97039720
16.93072050 10.51284020 8.59327485
16.18533540 11.79964720 7.64785305
17.46218370 16.51936300 6.50039850
17.53803030 15.66607960 8.03530485
16.55835150 15.03853440 6.70405770
18.95473260 15.11738420 3.96586365
20.38871370 16.31488000 7.25071995
19.01720220 8.30160020 4.73813460
19.93504740 7.89392680 7.00900740
15.47006010 5.81705100 5.64418350
16.46269080 7.33094700 3.96897375
15.53749410 8.36174000 8.36125125
16.07101020 5.97117240 8.24371935
17.82964080 8.69446560 9.64119855
18.56063640 7.18435260 9.62398260
18.46936290 5.43678800 3.88595550
18.00938640 4.42281200 5.14254780
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1423 (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) : 0.1428715E+04 (-0.4405177E+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 = 15035.14694340
-Hartree energ DENC = -20586.91024643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.40419290
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06353805
eigenvalues EBANDS = -1087.71188866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1428.71541535 eV
energy without entropy = 1428.77895340 energy(sigma->0) = 1428.73659470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1199733E+04 (-0.1126804E+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 = 15035.14694340
-Hartree energ DENC = -20586.91024643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.40419290
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04072153
eigenvalues EBANDS = -2287.54934216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.98222143 eV
energy without entropy = 228.94149990 energy(sigma->0) = 228.96864759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5833796E+03 (-0.5789920E+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 = 15035.14694340
-Hartree energ DENC = -20586.91024643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.40419290
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2870.89978618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.39734831 eV
energy without entropy = -354.40894412 energy(sigma->0) = -354.40121358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6931406E+02 (-0.6896349E+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 = 15035.14694340
-Hartree energ DENC = -20586.91024643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.40419290
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01266584
eigenvalues EBANDS = -2940.21491496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.71140705 eV
energy without entropy = -423.72407289 energy(sigma->0) = -423.71562900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1658100E+01 (-0.1655199E+01)
number of electron 184.0000027 magnetization
augmentation part 8.1840351 magnetization
Broyden mixing:
rms(total) = 0.41644E+01 rms(broyden)= 0.41619E+01
rms(prec ) = 0.43247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -20586.91024643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.40419290
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01284322
eigenvalues EBANDS = -2941.87319248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.36950720 eV
energy without entropy = -425.38235042 energy(sigma->0) = -425.37378827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4413043E+02 (-0.1505015E+02)
number of electron 184.0000019 magnetization
augmentation part 6.2206899 magnetization
Broyden mixing:
rms(total) = 0.20340E+01 rms(broyden)= 0.20331E+01
rms(prec ) = 0.20701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21007.03141898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.11331716
PAW double counting = 9887.70062185 -9741.95032803
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2497.47151627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.23907946 eV
energy without entropy = -381.25067527 energy(sigma->0) = -381.24294473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3051073E+01 (-0.1115956E+01)
number of electron 184.0000019 magnetization
augmentation part 5.9899221 magnetization
Broyden mixing:
rms(total) = 0.10224E+01 rms(broyden)= 0.10222E+01
rms(prec ) = 0.10475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
1.2697 1.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21130.50896827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.12954484
PAW double counting = 14296.86571726 -14151.59580618
entropy T*S EENTRO = 0.01161039
eigenvalues EBANDS = -2377.47875393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18800688 eV
energy without entropy = -378.19961727 energy(sigma->0) = -378.19187701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1413794E+01 (-0.1855438E+00)
number of electron 184.0000021 magnetization
augmentation part 6.0568078 magnetization
Broyden mixing:
rms(total) = 0.41296E+00 rms(broyden)= 0.41293E+00
rms(prec ) = 0.43096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
2.2875 1.0779 1.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21206.98841046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.22354483
PAW double counting = 16470.53489184 -16325.46707122
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -2303.47741315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.77421330 eV
energy without entropy = -376.78580915 energy(sigma->0) = -376.77807859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5228755E+00 (-0.5608723E-01)
number of electron 184.0000021 magnetization
augmentation part 6.0299985 magnetization
Broyden mixing:
rms(total) = 0.90793E-01 rms(broyden)= 0.90738E-01
rms(prec ) = 0.10981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
2.2752 1.0266 1.0266 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21288.97035552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.22190260
PAW double counting = 17999.22020222 -17854.38994127
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2224.73339062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.25133778 eV
energy without entropy = -376.26293359 energy(sigma->0) = -376.25520305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5118565E-01 (-0.7313997E-02)
number of electron 184.0000021 magnetization
augmentation part 6.0241290 magnetization
Broyden mixing:
rms(total) = 0.61028E-01 rms(broyden)= 0.61014E-01
rms(prec ) = 0.77718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
2.1605 1.8132 1.0905 1.0905 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21309.86895112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.69332342
PAW double counting = 18015.44611518 -17870.56202816
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2204.30885625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.20015213 eV
energy without entropy = -376.21174794 energy(sigma->0) = -376.20401740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3058416E-01 (-0.2275844E-02)
number of electron 184.0000021 magnetization
augmentation part 6.0214538 magnetization
Broyden mixing:
rms(total) = 0.34721E-01 rms(broyden)= 0.34715E-01
rms(prec ) = 0.50365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
2.3818 2.3818 0.9721 0.9721 1.0940 1.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21330.30071780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.06033614
PAW double counting = 18005.59283139 -17860.64299386
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2184.27926865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.16956797 eV
energy without entropy = -376.18116378 energy(sigma->0) = -376.17343324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1449437E-01 (-0.1395701E-02)
number of electron 184.0000021 magnetization
augmentation part 6.0191604 magnetization
Broyden mixing:
rms(total) = 0.18078E-01 rms(broyden)= 0.18074E-01
rms(prec ) = 0.31018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
3.0115 2.4810 1.1462 1.1462 1.0051 0.9904 0.9904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21351.38177890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.40382107
PAW double counting = 17983.76550914 -17838.77055212
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2163.57231760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.15507359 eV
energy without entropy = -376.16666941 energy(sigma->0) = -376.15893886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2071687E-02 (-0.1060458E-02)
number of electron 184.0000021 magnetization
augmentation part 6.0183748 magnetization
Broyden mixing:
rms(total) = 0.13351E-01 rms(broyden)= 0.13346E-01
rms(prec ) = 0.21122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5878
3.2883 2.5444 1.5548 1.1325 1.1325 0.9779 1.0360 1.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21368.79424066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.62975865
PAW double counting = 17963.57322930 -17818.55042684
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2146.41571055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.15714528 eV
energy without entropy = -376.16874109 energy(sigma->0) = -376.16101055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1591000E-01 (-0.7171116E-03)
number of electron 184.0000021 magnetization
augmentation part 6.0164343 magnetization
Broyden mixing:
rms(total) = 0.75022E-02 rms(broyden)= 0.74970E-02
rms(prec ) = 0.11754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7309
4.5349 2.5419 2.2433 1.0244 1.0244 1.1843 1.0652 1.0652 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21382.84884755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.73285453
PAW double counting = 17942.62236870 -17797.59439134
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2132.48528442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.17305528 eV
energy without entropy = -376.18465109 energy(sigma->0) = -376.17692055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7929665E-02 (-0.3277388E-03)
number of electron 184.0000021 magnetization
augmentation part 6.0164428 magnetization
Broyden mixing:
rms(total) = 0.62807E-02 rms(broyden)= 0.62778E-02
rms(prec ) = 0.81524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7210
5.0154 2.6250 2.3621 1.0615 1.0615 1.0846 1.0846 1.0639 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21391.08447163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.78836750
PAW double counting = 17936.15726496 -17791.12397827
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2124.31841232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.18098495 eV
energy without entropy = -376.19258076 energy(sigma->0) = -376.18485022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7440777E-02 (-0.7052625E-04)
number of electron 184.0000021 magnetization
augmentation part 6.0166519 magnetization
Broyden mixing:
rms(total) = 0.45731E-02 rms(broyden)= 0.45716E-02
rms(prec ) = 0.59001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
5.6205 2.7273 2.4667 1.2456 1.2375 1.2375 1.1215 1.1215 0.8926 1.0083
1.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21393.59363901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.79393196
PAW double counting = 17941.23770448 -17796.20410077
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.82256720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.18842573 eV
energy without entropy = -376.20002154 energy(sigma->0) = -376.19229100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8888293E-02 (-0.5002535E-04)
number of electron 184.0000021 magnetization
augmentation part 6.0165322 magnetization
Broyden mixing:
rms(total) = 0.25546E-02 rms(broyden)= 0.25538E-02
rms(prec ) = 0.35007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8038
6.3006 2.8793 2.3585 1.6823 1.1104 1.1104 1.1794 1.1794 0.9355 0.9355
0.9870 0.9870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21395.49001396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.79103233
PAW double counting = 17951.67729996 -17806.64227094
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2119.93360621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.19731402 eV
energy without entropy = -376.20890983 energy(sigma->0) = -376.20117929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3760396E-02 (-0.1182669E-04)
number of electron 184.0000021 magnetization
augmentation part 6.0164815 magnetization
Broyden mixing:
rms(total) = 0.19309E-02 rms(broyden)= 0.19307E-02
rms(prec ) = 0.26390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8973
6.9386 3.3472 2.2997 2.1901 1.1296 1.1296 0.8905 1.1651 1.1651 1.1389
1.1389 1.0661 1.0661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21396.27283073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.78705069
PAW double counting = 17952.22089727 -17807.18479290
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2119.15164356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.20107441 eV
energy without entropy = -376.21267023 energy(sigma->0) = -376.20493968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5425703E-02 (-0.4258312E-04)
number of electron 184.0000021 magnetization
augmentation part 6.0162912 magnetization
Broyden mixing:
rms(total) = 0.12244E-02 rms(broyden)= 0.12236E-02
rms(prec ) = 0.15480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8897
7.1571 3.6835 2.4053 2.4053 1.3070 1.3070 0.9984 0.9984 1.1414 1.1414
1.0342 0.8917 0.9926 0.9926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21396.96010723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77857425
PAW double counting = 17954.29316781 -17809.25706296
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.46131681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.20650012 eV
energy without entropy = -376.21809593 energy(sigma->0) = -376.21036539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1233030E-02 (-0.4065313E-05)
number of electron 184.0000021 magnetization
augmentation part 6.0162406 magnetization
Broyden mixing:
rms(total) = 0.84600E-03 rms(broyden)= 0.84579E-03
rms(prec ) = 0.10996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9485
7.7346 4.0742 2.5049 2.5049 1.4890 1.4890 1.0905 1.0905 1.1688 1.1688
1.0181 1.0181 1.0620 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21397.09803378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77599502
PAW double counting = 17954.30585329 -17809.26955150
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.32224099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.20773315 eV
energy without entropy = -376.21932896 energy(sigma->0) = -376.21159842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1217770E-02 (-0.7419322E-05)
number of electron 184.0000021 magnetization
augmentation part 6.0164254 magnetization
Broyden mixing:
rms(total) = 0.81304E-03 rms(broyden)= 0.81252E-03
rms(prec ) = 0.93369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
7.9435 4.6300 2.5097 2.5097 1.7737 1.1866 1.1866 1.0380 1.0380 1.2078
1.2078 0.8782 0.9710 0.9710 1.0008 1.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21397.22862261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77298280
PAW double counting = 17953.18013293 -17808.14348773
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.19020112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.20895092 eV
energy without entropy = -376.22054673 energy(sigma->0) = -376.21281619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4473176E-03 (-0.1181610E-05)
number of electron 184.0000021 magnetization
augmentation part 6.0163440 magnetization
Broyden mixing:
rms(total) = 0.42176E-03 rms(broyden)= 0.42167E-03
rms(prec ) = 0.52460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9902
8.3542 4.9649 2.6814 2.6814 2.0739 1.2688 1.2688 1.3196 1.1014 1.1014
1.1086 1.1086 1.0379 1.0379 0.8891 0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21397.28867201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77359079
PAW double counting = 17953.02087238 -17807.98476160
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.13067260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.20939823 eV
energy without entropy = -376.22099405 energy(sigma->0) = -376.21326350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3406438E-03 (-0.2687946E-05)
number of electron 184.0000021 magnetization
augmentation part 6.0162389 magnetization
Broyden mixing:
rms(total) = 0.57127E-03 rms(broyden)= 0.57082E-03
rms(prec ) = 0.61772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9681
8.3152 5.4732 2.8230 2.5563 2.1212 1.5582 1.1045 1.1045 1.1041 1.1041
1.2189 1.2189 0.9650 0.9650 0.9057 0.9057 0.9907 0.9907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21397.34089434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77381577
PAW double counting = 17952.59402627 -17807.55800485
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.07892654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.20973888 eV
energy without entropy = -376.22133469 energy(sigma->0) = -376.21360415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1195219E-03 (-0.2848514E-06)
number of electron 184.0000021 magnetization
augmentation part 6.0162390 magnetization
Broyden mixing:
rms(total) = 0.33142E-03 rms(broyden)= 0.33139E-03
rms(prec ) = 0.36680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0060
8.4712 5.7511 3.3545 2.5675 2.4328 1.8926 1.0871 1.0871 1.0989 1.0989
1.1956 1.1956 1.0255 1.0255 1.0932 1.0932 0.8761 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21397.34395034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77357677
PAW double counting = 17952.88825625 -17807.85225852
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.07572736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.20985840 eV
energy without entropy = -376.22145421 energy(sigma->0) = -376.21372367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9987204E-04 (-0.8071639E-06)
number of electron 184.0000021 magnetization
augmentation part 6.0162768 magnetization
Broyden mixing:
rms(total) = 0.19901E-03 rms(broyden)= 0.19865E-03
rms(prec ) = 0.21722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
8.4509 6.0582 3.5730 2.5396 2.3758 2.0390 1.0599 1.0599 1.1132 1.1132
1.2241 1.2241 0.9879 0.9879 1.0263 1.0263 0.9995 0.9995 0.8970 0.9481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21397.36078653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77354953
PAW double counting = 17952.84600021 -17807.80993148
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.05903481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.20995827 eV
energy without entropy = -376.22155408 energy(sigma->0) = -376.21382354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2411233E-04 (-0.1630916E-06)
number of electron 184.0000021 magnetization
augmentation part 6.0162865 magnetization
Broyden mixing:
rms(total) = 0.20661E-03 rms(broyden)= 0.20656E-03
rms(prec ) = 0.21950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9841
8.6361 6.1934 3.7999 2.3939 2.3939 2.0677 1.0317 1.0317 1.3862 1.3862
1.3625 1.1095 1.1095 1.0693 1.0693 1.0518 1.0518 0.8840 0.8840 0.8772
0.8772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21397.35989633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77333700
PAW double counting = 17952.75454800 -17807.71841327
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.05980260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.20998238 eV
energy without entropy = -376.22157820 energy(sigma->0) = -376.21384765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1815840E-04 (-0.6487941E-07)
number of electron 184.0000021 magnetization
augmentation part 6.0163005 magnetization
Broyden mixing:
rms(total) = 0.14044E-03 rms(broyden)= 0.14043E-03
rms(prec ) = 0.15051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9902
8.6950 6.4342 4.0340 2.6013 2.4972 1.8860 1.8860 1.0495 1.0495 1.1793
1.1793 1.2550 1.2550 1.0996 1.0996 0.9878 0.9878 0.9421 0.9421 0.8924
0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21397.36524345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77327187
PAW double counting = 17952.65399567 -17807.61781534
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.05445412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.21000054 eV
energy without entropy = -376.22159635 energy(sigma->0) = -376.21386581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1280779E-04 (-0.6507802E-07)
number of electron 184.0000021 magnetization
augmentation part 6.0162825 magnetization
Broyden mixing:
rms(total) = 0.51155E-04 rms(broyden)= 0.51094E-04
rms(prec ) = 0.59172E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9795
8.7738 6.5285 4.1398 2.5673 2.4756 1.9473 1.7280 1.7280 1.0593 1.0593
1.1477 1.1477 1.2424 1.2424 1.1099 1.1099 1.0264 1.0264 0.9309 0.9309
0.9100 0.8491 0.8491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21397.37167045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77342367
PAW double counting = 17952.67630683 -17807.64018994
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.04812828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.21001335 eV
energy without entropy = -376.22160916 energy(sigma->0) = -376.21387862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7829200E-05 (-0.3094886E-07)
number of electron 184.0000021 magnetization
augmentation part 6.0162825 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15035.14694340
-Hartree energ DENC = -21397.37516289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.77344434
PAW double counting = 17952.72067628 -17807.68456175
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.04466198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.21002118 eV
energy without entropy = -376.22161699 energy(sigma->0) = -376.21388645
--------------------------------------------------------------------------------------------------------
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 -57.4125 2 -57.5214 3 -57.9538 4 -58.2146 5 -57.8865
6 -57.8087 7 -93.0850 8 -93.3796 9 -93.1770 10 -93.5363
11 -92.9387 12 -93.6647 13 -93.8076 14 -93.2941 15 -93.0311
16 -92.9219 17 -79.4979 18 -79.7700 19 -80.4306 20 -80.1809
21 -80.0558 22 -79.9308 23 -80.1436 24 -80.0162 25 -72.2015
26 -72.3461 27 -71.7303 28 -72.0838 29 -72.3499 30 -72.4085
31 -41.6892 32 -41.5331 33 -43.5281 34 -41.2624 35 -41.2403
36 -41.3446 37 -41.7845 38 -41.8215 39 -41.7543 40 -44.8010
41 -44.6727 42 -40.8072 43 -39.7172 44 -39.5640 45 -39.6795
46 -39.5760 47 -39.9476 48 -42.9173 49 -42.9881 50 -41.9958
51 -42.4084 52 -41.9609 53 -41.5120 54 -44.0628 55 -40.6467
56 -40.9991 57 -40.9892 58 -41.3211 59 -41.3690 60 -41.2776
61 -44.4182 62 -44.1268 63 -40.0384 64 -39.6872 65 -40.0081
66 -40.0141 67 -39.6471 68 -40.0004 69 -42.9686 70 -43.0153
71 -43.0791 72 -43.0715
E-fermi : -4.3560 XC(G=0): -1.0361 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.5545 2.00000
3 -24.4559 2.00000
4 -24.3961 2.00000
5 -24.2701 2.00000
6 -23.9839 2.00000
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28 -12.5101 2.00000
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99 -0.1773 -0.00000
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117 0.7485 -0.00000
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121 0.8559 -0.00000
122 0.8601 -0.00000
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124 0.9427 -0.00000
125 0.9520 -0.00000
126 0.9959 0.00000
127 1.0215 0.00000
128 1.0437 0.00000
129 1.0823 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
10.171 13.525 0.001 0.003 -0.000 -0.003 -0.010 0.001
13.525 17.984 0.001 0.004 -0.000 -0.004 -0.013 0.001
0.001 0.001 -4.306 0.002 -0.003 8.424 -0.003 0.006
0.003 0.004 0.002 -4.304 0.000 -0.003 8.421 -0.001
-0.000 -0.000 -0.003 0.000 -4.299 0.006 -0.001 8.412
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-0.010 -0.013 -0.003 8.421 -0.001 0.005 -18.611 0.002
0.001 0.001 0.006 -0.001 8.412 -0.011 0.002 -18.592
total augmentation occupancy for first ion, spin component: 1
7.490 -3.210 0.077 0.170 0.009 0.011 0.027 0.002
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0.077 -0.056 1.594 -0.008 -0.009 0.138 -0.004 0.006
0.170 -0.139 -0.008 1.609 0.026 -0.004 0.136 0.001
0.009 0.000 -0.009 0.026 1.659 0.006 0.001 0.129
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0.027 -0.016 -0.004 0.136 0.001 -0.001 0.012 0.000
0.002 -0.001 0.006 0.001 0.129 0.001 0.000 0.011
------------------------ 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 4333.68030 4512.78572 6188.66862 465.52655 -615.28475 1134.49826
Hartree 6326.97292 6679.73392 8390.66881 442.07509 -499.78865 1069.40119
E(xc) -719.38805 -720.05488 -719.83086 0.24764 -0.35267 -0.02126
Local -12645.12535-13190.31500-16545.68384 -908.26763 1086.62765 -2194.73015
n-local -61.82827 -57.12514 -59.89995 -2.40340 -0.53977 2.13924
augment 10.70299 10.56678 8.99789 0.08383 1.72620 -0.71464
Kinetic 2731.85721 2719.86824 2701.53473 2.08449 24.05164 -15.77286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3655054 -31.7776088 -22.7818643 -0.6534377 -3.5603317 -5.2002252
in kB -1.8452642 -5.6570405 -4.0556207 -0.1163248 -0.6338092 -0.9257426
external PRESSURE = -3.8526418 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.79763 10.49025 5.19912 -0.106426 -0.026719 0.036649
8.41838 7.86793 4.50581 -0.061513 0.039990 -0.030074
4.51856 9.06741 3.73025 -0.103435 0.019750 -0.038594
19.77933 12.89154 6.99099 0.578059 2.145279 0.221285
17.20130 11.52733 8.09065 -0.237720 0.994300 1.631432
17.54426 15.49560 6.94107 0.204599 -0.005866 0.151365
8.37713 9.73689 4.57620 -0.251492 -0.143565 0.018878
5.43286 10.67123 4.00270 -0.118970 0.136357 -0.020630
10.91330 10.61456 5.67896 0.418143 1.161669 0.776506
13.18299 9.27512 4.94733 1.394907 0.679398 -0.395435
11.54143 8.30915 7.52519 -0.460416 -0.540435 0.369430
18.39617 11.58101 6.60256 -0.012038 -0.180778 0.905735
19.17938 14.61124 6.28368 -0.341244 1.348940 -0.467675
18.81810 8.47905 6.20626 0.270070 -0.441155 0.339485
16.72236 6.49118 5.15336 0.283959 0.257365 0.572533
16.63317 7.34956 8.09458 -0.107477 0.500369 0.123903
8.81948 10.32237 3.08758 -0.115887 -0.025209 0.195478
9.33522 10.30895 5.80047 -0.588526 -0.489339 0.378161
6.18817 11.23042 2.61349 0.010217 -0.090224 0.103493
4.37261 11.87564 4.45337 -0.030609 -0.008512 -0.171755
17.41427 11.89786 5.28522 0.668837 0.058997 0.270595
19.02279 10.07326 6.64429 -0.105437 -0.908171 -0.875476
18.87971 14.40620 4.63859 0.364518 -0.114477 -0.142401
20.40181 15.83530 6.37477 -0.787705 -0.550301 1.101286
11.83703 9.18385 6.03700 -0.169339 -0.060148 0.165636
10.77537 9.11464 8.85028 -0.423700 0.682979 0.061511
12.98593 10.98451 4.24951 1.311046 2.500569 0.907830
17.35204 7.53597 6.49569 -0.283983 -0.190418 -0.370139
17.71937 7.70837 9.38220 0.279106 0.245902 0.252399
17.74372 5.22558 4.56905 0.103268 -0.060549 0.104839
6.50970 9.92058 6.09614 -0.141626 -0.018749 -0.002703
7.12268 11.48368 5.55789 -0.120661 -0.030642 -0.068714
8.09637 10.81085 2.63910 0.008582 -0.004013 0.023019
8.25669 7.40502 5.49142 -0.000364 0.029773 -0.029090
9.37307 7.49109 4.10455 -0.037146 0.078643 0.026335
7.62007 7.52786 3.82439 0.055120 -0.061875 0.036899
3.72317 9.19678 2.98494 -0.108496 -0.077011 -0.074718
4.05405 8.73720 4.67182 -0.049104 -0.034611 0.015337
5.17673 8.25480 3.38887 0.032703 0.056630 -0.017279
5.62357 11.65181 1.95227 -0.100803 0.111346 -0.177252
3.53767 11.57505 4.83477 -0.222807 0.030651 0.082394
11.18830 11.06243 4.25917 -2.837811 -0.045404 0.121065
11.25079 11.80278 6.61354 -0.197868 -0.650181 -0.415553
14.51373 9.30685 5.82185 -0.942175 -0.095704 -0.908163
13.34148 7.98717 3.88176 -0.415570 1.761898 1.157183
10.58900 7.19613 7.22815 0.038015 0.005815 -0.123093
12.76105 7.73425 8.15681 0.276470 0.121985 -0.333973
9.82626 9.48426 8.77142 -0.088669 -0.311419 -0.292502
11.22115 9.72861 9.52924 0.540504 -0.158809 -0.139870
13.72649 11.57927 4.68519 0.453628 -0.755896 -0.507885
11.88415 11.98429 4.43344 3.140020 -3.797410 -0.729701
19.59203 13.05693 8.06530 -0.387251 -0.078694 0.315019
20.96182 13.07872 7.08677 -2.119718 -1.253871 -1.147686
17.72851 12.43834 4.53128 0.115815 -0.040177 0.334587
17.66735 12.30573 8.97040 -1.805513 -1.921055 -2.181378
16.93072 10.51284 8.59327 1.005381 1.374058 -0.781080
16.18534 11.79965 7.64785 0.926988 0.489141 0.892758
17.46218 16.51936 6.50040 0.404311 -0.425588 -0.009365
17.53803 15.66608 8.03530 0.107325 -0.142891 -0.079404
16.55835 15.03853 6.70406 0.551255 -0.303211 -0.013299
18.95473 15.11738 3.96586 0.026899 -0.301822 0.727599
20.38871 16.31488 7.25072 0.048221 -0.508487 -1.062450
19.01720 8.30160 4.73813 0.094288 0.136838 -0.054821
19.93505 7.89393 7.00901 -0.037091 -0.167871 -0.166935
15.47006 5.81705 5.64418 0.211000 0.232742 0.087248
16.46269 7.33095 3.96897 -0.037032 0.185459 -0.145486
15.53749 8.36174 8.36125 0.177631 -0.239465 -0.250025
16.07101 5.97117 8.24372 0.140730 0.034315 -0.102618
17.82964 8.69447 9.64120 -0.028086 -0.344071 0.000387
18.56064 7.18435 9.62398 -0.150427 0.014956 -0.157183
18.46936 5.43679 3.88596 -0.028959 -0.004523 0.059642
18.00939 4.42281 5.14255 -0.078522 0.173202 -0.083495
-----------------------------------------------------------------------------------
total drift: -0.022111 0.036671 -0.007860
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -376.2100211797 eV
energy without entropy= -376.2216169915 energy(sigma->0) = -376.21388645
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.515 0.014 2.202
2 0.671 1.502 0.017 2.190
3 0.672 1.508 0.017 2.197
4 0.664 1.405 0.012 2.082
5 0.660 1.397 0.013 2.070
6 0.668 1.460 0.017 2.145
7 0.673 0.970 0.333 1.976
8 0.676 0.975 0.325 1.976
9 0.682 0.967 0.304 1.952
10 0.670 0.868 0.194 1.732
11 0.676 0.975 0.235 1.886
12 0.658 0.919 0.321 1.898
13 0.666 0.875 0.264 1.805
14 0.670 0.941 0.258 1.869
15 0.678 0.961 0.220 1.859
16 0.678 0.971 0.233 1.882
17 1.245 2.945 0.010 4.200
18 1.249 2.971 0.007 4.226
19 1.242 2.954 0.010 4.206
20 1.247 2.944 0.011 4.201
21 1.245 2.935 0.010 4.189
22 1.242 2.962 0.005 4.209
23 1.237 2.946 0.009 4.192
24 1.252 2.894 0.010 4.155
25 0.974 2.202 0.007 3.182
26 0.967 2.224 0.014 3.205
27 1.006 2.036 0.010 3.052
28 0.974 2.159 0.006 3.138
29 0.961 2.233 0.013 3.207
30 0.963 2.230 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.161 0.002 0.000 0.164
35 0.160 0.002 0.000 0.163
36 0.161 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.151 0.001 0.000 0.153
43 0.146 0.001 0.000 0.146
44 0.140 0.000 0.000 0.141
45 0.132 0.000 0.000 0.132
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.156 0.004 0.000 0.160
51 0.095 0.001 0.000 0.097
52 0.161 0.002 0.000 0.163
53 0.139 0.002 0.000 0.140
54 0.149 0.006 0.000 0.155
55 0.136 0.001 0.000 0.137
56 0.150 0.002 0.000 0.151
57 0.154 0.002 0.000 0.156
58 0.159 0.002 0.000 0.161
59 0.161 0.002 0.000 0.164
60 0.159 0.002 0.000 0.161
61 0.149 0.005 0.000 0.155
62 0.148 0.005 0.000 0.153
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.149 0.001 0.000 0.150
66 0.153 0.001 0.000 0.153
67 0.149 0.001 0.000 0.150
68 0.151 0.001 0.000 0.151
69 0.159 0.004 0.000 0.163
70 0.160 0.004 0.000 0.164
71 0.160 0.004 0.000 0.165
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 32.94 54.95 2.92 90.80
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 670.347
User time (sec): 606.520
System time (sec): 63.826
Elapsed time (sec): 672.009
Maximum memory used (kb): 1294972.
Average memory used (kb): N/A
Minor page faults: 362284
Major page faults: 0
Voluntary context switches: 12285