iterations/neb0_image05_iter1_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 00:02:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.357 0.541 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.369 0.432 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.525 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.521 0.384 0.463- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.419- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.343 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.376 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.495 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.608 0.630 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.331- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.66
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.386- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.413 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.457 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.74 15 1.75 16 1.76
29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72
30 0.691 0.624 0.633- 72 1.02 71 1.02 15 1.73
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.11
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.391 0.521- 2 1.10
35 0.357 0.414 0.634- 2 1.10
36 0.405 0.443 0.577- 2 1.10
37 0.493 0.553 0.411- 3 1.10
38 0.460 0.495 0.351- 3 1.10
39 0.462 0.491 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.433 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.366 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.106 0.451 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.502 0.417 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.335 0.465- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.416- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.572 0.268- 29 1.02
70 0.650 0.614 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 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)
0.356629650 0.540635680 0.422692880
0.369227080 0.431667730 0.569143250
0.460942220 0.525152620 0.412232070
0.585331740 0.342022630 0.309172250
0.521299230 0.384291530 0.462787010
0.508478560 0.242332030 0.267623440
0.337593170 0.507633130 0.533748890
0.411871330 0.582752650 0.418507790
0.232342910 0.491259040 0.556421700
0.176656060 0.408182370 0.679699420
0.228297460 0.342526090 0.523919910
0.580555450 0.375592160 0.426153500
0.569380820 0.252936240 0.291262900
0.646932520 0.495476680 0.459829680
0.637685010 0.604103550 0.597205850
0.607553020 0.630211730 0.407420160
0.340832360 0.567905330 0.609014680
0.284672140 0.485644500 0.525813610
0.413468860 0.627174610 0.513603860
0.412191840 0.633641110 0.330721130
0.609181540 0.326519050 0.494179750
0.603203300 0.450627930 0.431179130
0.584662610 0.214305190 0.385535150
0.599098790 0.215940270 0.211374520
0.212692350 0.412537830 0.587854800
0.229515680 0.354892260 0.410302690
0.129149630 0.456517640 0.672517920
0.631439310 0.576557670 0.486909380
0.618542150 0.611169850 0.297846040
0.690710290 0.623919400 0.633365550
0.356181460 0.500203050 0.372659300
0.331697340 0.577808280 0.400694080
0.364619510 0.600037970 0.595958280
0.365906470 0.390669710 0.520645140
0.356552580 0.413610910 0.633647130
0.404939280 0.442645020 0.577436660
0.492722560 0.552801410 0.411457310
0.459516150 0.494562570 0.351260450
0.461906710 0.490991060 0.469663000
0.438726680 0.656479160 0.523890770
0.440533970 0.642450690 0.301950120
0.226553710 0.536902770 0.634436680
0.206817380 0.517801450 0.478725460
0.163764340 0.336487080 0.687832260
0.199691750 0.432521330 0.761600070
0.274222820 0.320837420 0.548828840
0.195162990 0.289108260 0.544193620
0.255948830 0.378893950 0.382363290
0.201040470 0.365557860 0.376295950
0.128951520 0.504103650 0.696299880
0.106476010 0.450582810 0.622754350
0.565916330 0.373791160 0.263229890
0.620659160 0.347168820 0.289582680
0.607630480 0.279378960 0.476696590
0.502184030 0.417267570 0.418230720
0.520084930 0.405771690 0.530304510
0.504512570 0.335382830 0.465169800
0.499141800 0.189229150 0.262966660
0.499248270 0.266515120 0.204246990
0.488056150 0.265261410 0.320350340
0.587319000 0.165958640 0.383288300
0.585889650 0.211928900 0.152654440
0.668938910 0.466661820 0.540474780
0.678665730 0.495047500 0.383186090
0.610414270 0.666364550 0.604013430
0.621559600 0.551192130 0.659240960
0.557817020 0.629297080 0.415603860
0.624481850 0.698987470 0.426127890
0.602288090 0.572421960 0.268328930
0.650224520 0.614478160 0.274034420
0.712075780 0.586763830 0.651421730
0.707654220 0.663072660 0.606301760
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)
0.35662965 0.54063568 0.42269288
0.36922708 0.43166773 0.56914325
0.46094222 0.52515262 0.41223207
0.58533174 0.34202263 0.30917225
0.52129923 0.38429153 0.46278701
0.50847856 0.24233203 0.26762344
0.33759317 0.50763313 0.53374889
0.41187133 0.58275265 0.41850779
0.23234291 0.49125904 0.55642170
0.17665606 0.40818237 0.67969942
0.22829746 0.34252609 0.52391991
0.58055545 0.37559216 0.42615350
0.56938082 0.25293624 0.29126290
0.64693252 0.49547668 0.45982968
0.63768501 0.60410355 0.59720585
0.60755302 0.63021173 0.40742016
0.34083236 0.56790533 0.60901468
0.28467214 0.48564450 0.52581361
0.41346886 0.62717461 0.51360386
0.41219184 0.63364111 0.33072113
0.60918154 0.32651905 0.49417975
0.60320330 0.45062793 0.43117913
0.58466261 0.21430519 0.38553515
0.59909879 0.21594027 0.21137452
0.21269235 0.41253783 0.58785480
0.22951568 0.35489226 0.41030269
0.12914963 0.45651764 0.67251792
0.63143931 0.57655767 0.48690938
0.61854215 0.61116985 0.29784604
0.69071029 0.62391940 0.63336555
0.35618146 0.50020305 0.37265930
0.33169734 0.57780828 0.40069408
0.36461951 0.60003797 0.59595828
0.36590647 0.39066971 0.52064514
0.35655258 0.41361091 0.63364713
0.40493928 0.44264502 0.57743666
0.49272256 0.55280141 0.41145731
0.45951615 0.49456257 0.35126045
0.46190671 0.49099106 0.46966300
0.43872668 0.65647916 0.52389077
0.44053397 0.64245069 0.30195012
0.22655371 0.53690277 0.63443668
0.20681738 0.51780145 0.47872546
0.16376434 0.33648708 0.68783226
0.19969175 0.43252133 0.76160007
0.27422282 0.32083742 0.54882884
0.19516299 0.28910826 0.54419362
0.25594883 0.37889395 0.38236329
0.20104047 0.36555786 0.37629595
0.12895152 0.50410365 0.69629988
0.10647601 0.45058281 0.62275435
0.56591633 0.37379116 0.26322989
0.62065916 0.34716882 0.28958268
0.60763048 0.27937896 0.47669659
0.50218403 0.41726757 0.41823072
0.52008493 0.40577169 0.53030451
0.50451257 0.33538283 0.46516980
0.49914180 0.18922915 0.26296666
0.49924827 0.26651512 0.20424699
0.48805615 0.26526141 0.32035034
0.58731900 0.16595864 0.38328830
0.58588965 0.21192890 0.15265444
0.66893891 0.46666182 0.54047478
0.67866573 0.49504750 0.38318609
0.61041427 0.66636455 0.60401343
0.62155960 0.55119213 0.65924096
0.55781702 0.62929708 0.41560386
0.62448185 0.69898747 0.42612789
0.60228809 0.57242196 0.26832893
0.65022452 0.61447816 0.27403442
0.71207578 0.58676383 0.65142173
0.70765422 0.66307266 0.60630176
position of ions in cartesian coordinates (Angst):
10.69888950 10.81271360 6.34039320
11.07681240 8.63335460 8.53714875
13.82826660 10.50305240 6.18348105
17.55995220 6.84045260 4.63758375
15.63897690 7.68583060 6.94180515
15.25435680 4.84664060 4.01435160
10.12779510 10.15266260 8.00623335
12.35613990 11.65505300 6.27761685
6.97028730 9.82518080 8.34632550
5.29968180 8.16364740 10.19549130
6.84892380 6.85052180 7.85879865
17.41666350 7.51184320 6.39230250
17.08142460 5.05872480 4.36894350
19.40797560 9.90953360 6.89744520
19.13055030 12.08207100 8.95808775
18.22659060 12.60423460 6.11130240
10.22497080 11.35810660 9.13522020
8.54016420 9.71289000 7.88720415
12.40406580 12.54349220 7.70405790
12.36575520 12.67282220 4.96081695
18.27544620 6.53038100 7.41269625
18.09609900 9.01255860 6.46768695
17.53987830 4.28610380 5.78302725
17.97296370 4.31880540 3.17061780
6.38077050 8.25075660 8.81782200
6.88547040 7.09784520 6.15454035
3.87448890 9.13035280 10.08776880
18.94317930 11.53115340 7.30364070
18.55626450 12.22339700 4.46769060
20.72130870 12.47838800 9.50048325
10.68544380 10.00406100 5.58988950
9.95092020 11.55616560 6.01041120
10.93858530 12.00075940 8.93937420
10.97719410 7.81339420 7.80967710
10.69657740 8.27221820 9.50470695
12.14817840 8.85290040 8.66154990
14.78167680 11.05602820 6.17185965
13.78548450 9.89125140 5.26890675
13.85720130 9.81982120 7.04494500
13.16180040 13.12958320 7.85836155
13.21601910 12.84901380 4.52925180
6.79661130 10.73805540 9.51655020
6.20452140 10.35602900 7.18088190
4.91293020 6.72974160 10.31748390
5.99075250 8.65042660 11.42400105
8.22668460 6.41674840 8.23243260
5.85488970 5.78216520 8.16290430
7.67846490 7.57787900 5.73544935
6.03121410 7.31115720 5.64443925
3.86854560 10.08207300 10.44449820
3.19428030 9.01165620 9.34131525
16.97748990 7.47582320 3.94844835
18.61977480 6.94337640 4.34374020
18.22891440 5.58757920 7.15044885
15.06552090 8.34535140 6.27346080
15.60254790 8.11543380 7.95456765
15.13537710 6.70765660 6.97754700
14.97425400 3.78458300 3.94449990
14.97744810 5.33030240 3.06370485
14.64168450 5.30522820 4.80525510
17.61957000 3.31917280 5.74932450
17.57668950 4.23857800 2.28981660
20.06816730 9.33323640 8.10712170
20.35997190 9.90095000 5.74779135
18.31242810 13.32729100 9.06020145
18.64678800 11.02384260 9.88861440
16.73451060 12.58594160 6.23405790
18.73445550 13.97974940 6.39191835
18.06864270 11.44843920 4.02493395
19.50673560 12.28956320 4.11051630
21.36227340 11.73527660 9.77132595
21.22962660 13.26145320 9.09452640
--------------------------------------------------------------------------------------------------------
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 1508460. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2387
Maximum index for augmentation-charges 4245 (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 : 306
total energy-change (2. order) : 0.1619351E+04 (-0.4228096E+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 = 15065.15202236
-Hartree energ DENC = -20583.22130996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82899606
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01296262
eigenvalues EBANDS = -932.27132777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.35129549 eV
energy without entropy = 1619.33833287 energy(sigma->0) = 1619.34697461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319328E+04 (-0.1241291E+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 = 15065.15202236
-Hartree energ DENC = -20583.22130996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82899606
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04002331
eigenvalues EBANDS = -2251.62594372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.02374024 eV
energy without entropy = 299.98371692 energy(sigma->0) = 300.01039913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6583300E+03 (-0.6547740E+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 = 15065.15202236
-Hartree energ DENC = -20583.22130996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82899606
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01621027
eigenvalues EBANDS = -2909.93209921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.30622830 eV
energy without entropy = -358.32243856 energy(sigma->0) = -358.31163172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7498931E+02 (-0.7471152E+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 = 15065.15202236
-Hartree energ DENC = -20583.22130996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82899606
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026930
eigenvalues EBANDS = -2984.93546762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.29553768 eV
energy without entropy = -433.32580698 energy(sigma->0) = -433.30562744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1667784E+01 (-0.1665091E+01)
number of electron 183.9999950 magnetization
augmentation part 8.2908604 magnetization
Broyden mixing:
rms(total) = 0.42630E+01 rms(broyden)= 0.42605E+01
rms(prec ) = 0.44230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -20583.22130996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82899606
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03046784
eigenvalues EBANDS = -2986.60345058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96332209 eV
energy without entropy = -434.99378993 energy(sigma->0) = -434.97347804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4596101E+02 (-0.1497412E+02)
number of electron 183.9999955 magnetization
augmentation part 6.3953114 magnetization
Broyden mixing:
rms(total) = 0.20835E+01 rms(broyden)= 0.20827E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21009.25949443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14297240
PAW double counting = 10124.72685704 -9979.23950527
entropy T*S EENTRO = 0.03881744
eigenvalues EBANDS = -2534.80569116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00231601 eV
energy without entropy = -389.04113345 energy(sigma->0) = -389.01525516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3493928E+01 (-0.1250407E+01)
number of electron 183.9999954 magnetization
augmentation part 6.1015088 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21149.04055133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34577978
PAW double counting = 15033.61876975 -14888.84930627
entropy T*S EENTRO = 0.03847551
eigenvalues EBANDS = -2399.01528302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50838763 eV
energy without entropy = -385.54686314 energy(sigma->0) = -385.52121280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1428298E+01 (-0.2247162E+00)
number of electron 183.9999954 magnetization
augmentation part 6.1970497 magnetization
Broyden mixing:
rms(total) = 0.42608E+00 rms(broyden)= 0.42602E+00
rms(prec ) = 0.44492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.2726 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21220.25031604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33671003
PAW double counting = 17264.82067861 -17120.26371088
entropy T*S EENTRO = 0.01983760
eigenvalues EBANDS = -2330.13701659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08008929 eV
energy without entropy = -384.09992690 energy(sigma->0) = -384.08670183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5706668E+00 (-0.7365626E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1669557 magnetization
Broyden mixing:
rms(total) = 0.10377E+00 rms(broyden)= 0.10363E+00
rms(prec ) = 0.12239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
2.3117 1.0798 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21300.49737798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51662619
PAW double counting = 18929.53027409 -18785.27458318
entropy T*S EENTRO = 0.03423103
eigenvalues EBANDS = -2253.21232062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50942252 eV
energy without entropy = -383.54365355 energy(sigma->0) = -383.52083286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5667945E-01 (-0.1226970E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1559507 magnetization
Broyden mixing:
rms(total) = 0.74367E-01 rms(broyden)= 0.74307E-01
rms(prec ) = 0.90232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
2.2619 1.3443 1.0070 1.0070 0.7746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21318.63927844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04862560
PAW double counting = 19012.13821608 -18867.85018727
entropy T*S EENTRO = 0.03908880
eigenvalues EBANDS = -2235.58293580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45274307 eV
energy without entropy = -383.49183187 energy(sigma->0) = -383.46577267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1885042E-01 (-0.4813753E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1542306 magnetization
Broyden mixing:
rms(total) = 0.59612E-01 rms(broyden)= 0.59512E-01
rms(prec ) = 0.75329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
2.0449 2.0449 1.0811 1.0811 0.6780 0.6780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21331.16832898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27768767
PAW double counting = 18996.28943621 -18851.94215925
entropy T*S EENTRO = 0.03761604
eigenvalues EBANDS = -2223.32187230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43389265 eV
energy without entropy = -383.47150869 energy(sigma->0) = -383.44643133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1448748E-01 (-0.8869274E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1547710 magnetization
Broyden mixing:
rms(total) = 0.44011E-01 rms(broyden)= 0.43819E-01
rms(prec ) = 0.56986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
2.4137 2.4137 1.1212 1.1212 0.9912 0.5977 0.5175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21345.17217444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53033604
PAW double counting = 18979.51551568 -18835.11650608
entropy T*S EENTRO = 0.03963923
eigenvalues EBANDS = -2209.60994356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41940517 eV
energy without entropy = -383.45904440 energy(sigma->0) = -383.43261825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1301859E-01 (-0.2015983E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1529927 magnetization
Broyden mixing:
rms(total) = 0.21945E-01 rms(broyden)= 0.21927E-01
rms(prec ) = 0.32823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
2.8500 2.6116 1.0675 1.0675 0.9554 0.9554 0.7082 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21362.41518266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85897305
PAW double counting = 18980.22387229 -18835.78480926
entropy T*S EENTRO = 0.03912324
eigenvalues EBANDS = -2192.72209120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40638658 eV
energy without entropy = -383.44550982 energy(sigma->0) = -383.41942766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4841399E-02 (-0.1653732E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1496783 magnetization
Broyden mixing:
rms(total) = 0.42854E-01 rms(broyden)= 0.42686E-01
rms(prec ) = 0.49823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.9655 2.5869 1.1027 1.1027 1.0665 1.0665 0.5346 0.5025 0.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21375.43194839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04890054
PAW double counting = 18956.28549090 -18811.82583894
entropy T*S EENTRO = 0.03715577
eigenvalues EBANDS = -2179.91871581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41122798 eV
energy without entropy = -383.44838375 energy(sigma->0) = -383.42361323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2810720E-02 (-0.6446428E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1490735 magnetization
Broyden mixing:
rms(total) = 0.17309E-01 rms(broyden)= 0.17021E-01
rms(prec ) = 0.23241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
3.3556 2.5007 1.1993 1.1993 1.0223 1.0223 0.8032 0.5703 0.4716 0.4716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21378.99725228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08724924
PAW double counting = 18949.55735824 -18805.09629036
entropy T*S EENTRO = 0.03943268
eigenvalues EBANDS = -2176.39826418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41403870 eV
energy without entropy = -383.45347137 energy(sigma->0) = -383.42718292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.9037955E-02 (-0.2419681E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1485210 magnetization
Broyden mixing:
rms(total) = 0.91413E-02 rms(broyden)= 0.91384E-02
rms(prec ) = 0.14065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
4.0912 2.3962 2.2548 1.1205 1.1205 1.0156 1.0156 0.8273 0.5595 0.4661
0.4661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21385.85925117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15156516
PAW double counting = 18939.41467636 -18794.94646716
entropy T*S EENTRO = 0.03859017
eigenvalues EBANDS = -2169.61591796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42307665 eV
energy without entropy = -383.46166682 energy(sigma->0) = -383.43594004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1454710E-01 (-0.3622144E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1486867 magnetization
Broyden mixing:
rms(total) = 0.91775E-02 rms(broyden)= 0.91723E-02
rms(prec ) = 0.11444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
5.4069 2.5982 2.3889 1.2074 1.0880 1.0880 0.9657 0.9657 0.9377 0.5563
0.4681 0.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21394.25511822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20554591
PAW double counting = 18929.38738454 -18784.91584834
entropy T*S EENTRO = 0.03897409
eigenvalues EBANDS = -2161.29228969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43762375 eV
energy without entropy = -383.47659785 energy(sigma->0) = -383.45061512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9280402E-02 (-0.1648641E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1488897 magnetization
Broyden mixing:
rms(total) = 0.47419E-02 rms(broyden)= 0.46890E-02
rms(prec ) = 0.60429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
5.6977 2.6475 2.4319 1.2825 1.2825 1.1970 1.0003 1.0003 0.8325 0.8325
0.5516 0.4700 0.4700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21398.20062749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21459131
PAW double counting = 18923.80809366 -18779.33396184
entropy T*S EENTRO = 0.03826963
eigenvalues EBANDS = -2157.36699739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44690416 eV
energy without entropy = -383.48517379 energy(sigma->0) = -383.45966070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7823889E-02 (-0.5980684E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1484919 magnetization
Broyden mixing:
rms(total) = 0.34857E-02 rms(broyden)= 0.34841E-02
rms(prec ) = 0.43364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6309
6.4084 3.3747 2.4305 1.9977 1.1972 1.1972 0.9935 0.9935 0.9743 0.9743
0.8006 0.5514 0.4694 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21399.33287232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20987639
PAW double counting = 18930.37297939 -18785.89976273
entropy T*S EENTRO = 0.03839162
eigenvalues EBANDS = -2156.23706835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45472805 eV
energy without entropy = -383.49311967 energy(sigma->0) = -383.46752525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7511806E-02 (-0.5646187E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1484738 magnetization
Broyden mixing:
rms(total) = 0.22672E-02 rms(broyden)= 0.22542E-02
rms(prec ) = 0.27504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
7.1043 3.5350 2.3262 2.3262 1.2005 1.2005 0.9988 0.9988 0.9421 0.9421
0.9056 0.9056 0.5509 0.4693 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21400.35817999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19818427
PAW double counting = 18937.93573227 -18793.46228652
entropy T*S EENTRO = 0.03861750
eigenvalues EBANDS = -2155.20803534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46223985 eV
energy without entropy = -383.50085735 energy(sigma->0) = -383.47511235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2150651E-02 (-0.1004175E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1484814 magnetization
Broyden mixing:
rms(total) = 0.16465E-02 rms(broyden)= 0.16453E-02
rms(prec ) = 0.19578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6935
7.4812 3.7924 2.4137 2.4137 1.3637 1.3637 0.9857 0.9857 1.0938 1.0938
0.9062 0.8568 0.8568 0.5502 0.4693 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21400.58402988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19468829
PAW double counting = 18937.97441045 -18793.50007784
entropy T*S EENTRO = 0.03854797
eigenvalues EBANDS = -2154.98165745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46439050 eV
energy without entropy = -383.50293847 energy(sigma->0) = -383.47723983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1805573E-02 (-0.1053322E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1483671 magnetization
Broyden mixing:
rms(total) = 0.73786E-03 rms(broyden)= 0.73151E-03
rms(prec ) = 0.93562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
7.7943 4.2580 2.4996 2.4996 1.5803 1.1998 1.1998 1.0853 1.0853 0.9642
0.9642 0.9223 0.8331 0.8331 0.5501 0.4694 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21400.68307080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19171655
PAW double counting = 18937.54357339 -18793.06897333
entropy T*S EENTRO = 0.03846620
eigenvalues EBANDS = -2154.88163604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46619608 eV
energy without entropy = -383.50466228 energy(sigma->0) = -383.47901814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7437228E-03 (-0.2731934E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1483054 magnetization
Broyden mixing:
rms(total) = 0.87456E-03 rms(broyden)= 0.87265E-03
rms(prec ) = 0.10123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7599
8.2233 4.5625 2.6340 2.6340 1.5674 1.3889 1.3183 1.1195 1.1195 1.0136
1.0136 0.9539 0.9539 0.8439 0.8439 0.5500 0.4693 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21400.74073388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19113173
PAW double counting = 18937.31415103 -18792.83975573
entropy T*S EENTRO = 0.03843973
eigenvalues EBANDS = -2154.82390064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46693980 eV
energy without entropy = -383.50537953 energy(sigma->0) = -383.47975304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4887798E-03 (-0.1945302E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1483527 magnetization
Broyden mixing:
rms(total) = 0.31709E-03 rms(broyden)= 0.31410E-03
rms(prec ) = 0.40525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7716
8.4209 5.0225 2.7275 2.5851 1.9432 1.2785 1.2785 1.1505 1.1505 1.0407
1.0407 1.0038 1.0038 0.8992 0.8128 0.8128 0.4693 0.4693 0.5500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21400.76640134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19055806
PAW double counting = 18936.48258855 -18792.00807781
entropy T*S EENTRO = 0.03848663
eigenvalues EBANDS = -2154.79831063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46742858 eV
energy without entropy = -383.50591521 energy(sigma->0) = -383.48025745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1821354E-03 (-0.7622342E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1483707 magnetization
Broyden mixing:
rms(total) = 0.23236E-03 rms(broyden)= 0.23190E-03
rms(prec ) = 0.29491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
8.5161 5.2645 2.9034 2.5755 2.1107 1.0773 1.0773 1.1435 1.1435 1.2736
1.2736 1.2507 1.0785 0.9742 0.9742 0.4693 0.4693 0.5500 0.8120 0.8120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21400.77359852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19047533
PAW double counting = 18936.42214245 -18791.94773168
entropy T*S EENTRO = 0.03848051
eigenvalues EBANDS = -2154.79110676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46761071 eV
energy without entropy = -383.50609122 energy(sigma->0) = -383.48043755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1377604E-03 (-0.4524390E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1483703 magnetization
Broyden mixing:
rms(total) = 0.14732E-03 rms(broyden)= 0.14724E-03
rms(prec ) = 0.18728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8092
8.7523 5.5598 3.2891 2.3582 2.1735 2.0158 1.2104 1.2104 1.0227 1.0227
1.1840 1.1840 1.0284 1.0284 0.4693 0.4693 0.5500 0.9362 0.9362 0.7965
0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21400.77694034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19055575
PAW double counting = 18936.27995552 -18791.80557331
entropy T*S EENTRO = 0.03847810
eigenvalues EBANDS = -2154.78795214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46774847 eV
energy without entropy = -383.50622658 energy(sigma->0) = -383.48057451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5836621E-04 (-0.2466029E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1483579 magnetization
Broyden mixing:
rms(total) = 0.14250E-03 rms(broyden)= 0.14237E-03
rms(prec ) = 0.16875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8048
8.7380 5.7104 3.3462 2.3602 2.3602 1.7959 1.3316 1.3316 1.0540 1.0540
1.1600 1.1600 1.2034 1.2034 0.4693 0.4693 0.5500 0.9495 0.9495 0.8857
0.8116 0.8116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21400.78132169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19064679
PAW double counting = 18936.26568038 -18791.79132233
entropy T*S EENTRO = 0.03847391
eigenvalues EBANDS = -2154.78369186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46780684 eV
energy without entropy = -383.50628075 energy(sigma->0) = -383.48063148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3012608E-04 (-0.1188355E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1483623 magnetization
Broyden mixing:
rms(total) = 0.10080E-03 rms(broyden)= 0.10023E-03
rms(prec ) = 0.11972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8656
8.8354 6.2075 4.1239 2.7937 2.4735 1.7233 1.7233 1.3002 1.3002 1.0340
1.0340 1.1402 1.1402 1.1870 0.4693 0.4693 0.5500 1.0103 1.0103 0.8297
0.8297 0.8624 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21400.77749104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19051602
PAW double counting = 18936.25322514 -18791.77887247
entropy T*S EENTRO = 0.03848377
eigenvalues EBANDS = -2154.78742634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46783697 eV
energy without entropy = -383.50632074 energy(sigma->0) = -383.48066489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2429980E-04 (-0.1208604E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1483615 magnetization
Broyden mixing:
rms(total) = 0.10133E-03 rms(broyden)= 0.10130E-03
rms(prec ) = 0.10982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8334
8.8912 6.3038 4.2142 2.7513 2.5260 1.8095 1.5699 1.2312 1.2312 1.3121
1.0618 1.0618 1.0434 1.0434 0.4693 0.4693 1.0515 1.0515 0.5500 0.9411
0.9411 0.8795 0.7982 0.7982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21400.77709747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19047753
PAW double counting = 18936.28466883 -18791.81032023
entropy T*S EENTRO = 0.03848075
eigenvalues EBANDS = -2154.78779863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46786127 eV
energy without entropy = -383.50634201 energy(sigma->0) = -383.48068818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3428238E-05 (-0.2580824E-07)
number of electron 183.9999954 magnetization
augmentation part 6.1483615 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.15202236
-Hartree energ DENC = -21400.77721772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19047753
PAW double counting = 18936.31731498 -18791.84295046
entropy T*S EENTRO = 0.03848159
eigenvalues EBANDS = -2154.78769856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46786469 eV
energy without entropy = -383.50634629 energy(sigma->0) = -383.48069189
--------------------------------------------------------------------------------------------------------
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 -57.6045 2 -57.5275 3 -57.9247 4 -57.7175 5 -57.6027
6 -58.0445 7 -93.1705 8 -93.4697 9 -93.2734 10 -92.9877
11 -92.9418 12 -93.2532 13 -93.6117 14 -93.3136 15 -93.0417
16 -93.2137 17 -79.4756 18 -79.9053 19 -80.4017 20 -80.1533
21 -79.5650 22 -79.9506 23 -80.5238 24 -80.3006 25 -72.1484
26 -72.3322 27 -72.4748 28 -72.1800 29 -72.7168 30 -72.3661
31 -41.7110 32 -41.6264 33 -43.5304 34 -41.3400 35 -41.2858
36 -41.3702 37 -41.7330 38 -41.7938 39 -41.7085 40 -44.7481
41 -44.5791 42 -40.0322 43 -39.9326 44 -39.9953 45 -39.9875
46 -39.8999 47 -39.9758 48 -43.0460 49 -43.0606 50 -43.1728
51 -43.1885 52 -41.8469 53 -41.7479 54 -43.6400 55 -41.4630
56 -41.4196 57 -41.4670 58 -41.8267 59 -41.8790 60 -41.8121
61 -44.8332 62 -44.7347 63 -40.0731 64 -40.0431 65 -40.1122
66 -40.0882 67 -40.1729 68 -40.1836 69 -43.4157 70 -43.3892
71 -43.0868 72 -43.1018
E-fermi : -5.3234 XC(G=0): -1.0374 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0834 2.00000
2 -24.9124 2.00000
3 -24.5188 2.00000
4 -24.4073 2.00000
5 -24.2776 2.00000
6 -24.2013 2.00000
7 -23.7482 2.00000
8 -23.6786 2.00000
9 -20.9000 2.00000
10 -20.6608 2.00000
11 -20.5284 2.00000
12 -20.4759 2.00000
13 -19.8200 2.00000
14 -19.7088 2.00000
15 -17.3487 2.00000
16 -17.2490 2.00000
17 -16.8691 2.00000
18 -16.7365 2.00000
19 -16.4409 2.00000
20 -16.3365 2.00000
21 -13.7650 2.00000
22 -13.7265 2.00000
23 -13.4797 2.00000
24 -13.3278 2.00000
25 -13.0472 2.00000
26 -12.9522 2.00000
27 -12.5533 2.00000
28 -12.4250 2.00000
29 -12.4086 2.00000
30 -12.3217 2.00000
31 -11.8456 2.00000
32 -11.7952 2.00000
33 -11.7469 2.00000
34 -11.5894 2.00000
35 -11.5037 2.00000
36 -11.4543 2.00000
37 -10.7441 2.00000
38 -10.6237 2.00000
39 -10.3354 2.00000
40 -10.2825 2.00000
41 -10.0752 2.00000
42 -10.0051 2.00000
43 -9.8985 2.00000
44 -9.8238 2.00000
45 -9.8172 2.00000
46 -9.7831 2.00000
47 -9.7273 2.00000
48 -9.6681 2.00000
49 -9.5484 2.00000
50 -9.5066 2.00000
51 -9.3860 2.00000
52 -9.3434 2.00000
53 -9.2507 2.00000
54 -9.1756 2.00000
55 -9.1563 2.00000
56 -9.1046 2.00000
57 -8.8583 2.00000
58 -8.8022 2.00000
59 -8.7717 2.00000
60 -8.6953 2.00000
61 -8.6513 2.00000
62 -8.4720 2.00000
63 -8.3406 2.00000
64 -8.2491 2.00000
65 -8.2391 2.00000
66 -8.1395 2.00000
67 -8.0447 2.00000
68 -8.0125 2.00000
69 -7.8674 2.00000
70 -7.7978 2.00000
71 -7.7531 2.00000
72 -7.5497 2.00000
73 -7.4991 2.00000
74 -7.4164 2.00000
75 -7.3321 2.00000
76 -7.2392 2.00000
77 -7.2072 2.00000
78 -7.1447 2.00000
79 -7.0708 2.00000
80 -7.0084 2.00000
81 -6.8864 2.00000
82 -6.8497 2.00000
83 -6.7282 2.00000
84 -6.6516 2.00000
85 -6.2954 2.00000
86 -6.2399 2.00000
87 -6.0491 2.00000
88 -6.0252 2.00001
89 -5.8856 2.00052
90 -5.5505 2.06814
91 -5.5075 2.02962
92 -5.4584 1.90171
93 -0.9543 -0.00000
94 -0.7219 -0.00000
95 -0.5773 -0.00000
96 -0.4595 -0.00000
97 -0.2851 -0.00000
98 -0.2815 -0.00000
99 -0.1203 -0.00000
100 -0.0391 -0.00000
101 0.0282 0.00000
102 0.1793 0.00000
103 0.2099 0.00000
104 0.2368 0.00000
105 0.2914 0.00000
106 0.3453 0.00000
107 0.4087 0.00000
108 0.4270 0.00000
109 0.4747 0.00000
110 0.4908 0.00000
111 0.5338 0.00000
112 0.5738 0.00000
113 0.6167 0.00000
114 0.6586 0.00000
115 0.7114 0.00000
116 0.7143 0.00000
117 0.7443 0.00000
118 0.7703 0.00000
119 0.8193 0.00000
120 0.8387 0.00000
121 0.8565 0.00000
122 0.8831 0.00000
123 0.9129 0.00000
124 0.9272 0.00000
125 0.9897 0.00000
126 1.0126 0.00000
127 1.0548 0.00000
128 1.0715 0.00000
129 1.0934 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.017 -0.193 -0.116 0.002 -0.030 -0.018
-3.078 1.331 -0.012 0.155 0.085 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.006 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -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 3079.53569 5607.84376 6377.76022 1061.91174 1075.70346 -933.77020
Hartree 5152.01826 7632.13243 8616.61956 838.35106 911.75487 -889.44476
E(xc) -724.07697 -723.57657 -724.13939 0.66584 0.39464 0.01530
Local -10212.50978-15202.11204-16999.03848 -1857.81177 -1974.35716 1835.64457
n-local -63.62693 -63.62595 -66.23239 0.25232 0.60649 1.02931
augment 10.08044 9.30379 11.91923 -2.13351 -0.59515 -0.49449
Kinetic 2734.50365 2716.70822 2758.91503 -41.59505 -13.27259 -12.88542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3128947 -10.5636120 -11.4334693 -0.3593775 0.2345401 0.0943159
in kB -2.0139182 -1.8805311 -2.0353828 -0.0639763 0.0417528 0.0167901
external PRESSURE = -1.9766107 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.187E+02 0.331E+02 0.657E+02 -.223E+02 -.386E+02 -.690E+02 0.351E+01 0.542E+01 0.319E+01 -.661E-04 -.406E-04 -.594E-04
-.897E+02 -.246E+02 0.530E+02 0.964E+02 0.252E+02 -.556E+02 -.670E+01 -.555E+00 0.258E+01 0.184E-04 0.138E-05 -.475E-04
-.785E+02 0.415E+02 -.381E+02 0.830E+02 -.467E+02 0.401E+02 -.449E+01 0.521E+01 -.202E+01 0.220E-03 -.272E-03 0.697E-04
-.673E+02 -.729E+02 0.136E+02 0.709E+02 0.784E+02 -.163E+02 -.356E+01 -.557E+01 0.276E+01 0.168E-03 0.252E-03 -.160E-03
-----------------------------------------------------------------------------------------------
-.432E+02 0.224E+02 0.919E+02 -.227E-12 0.128E-12 -.465E-12 0.432E+02 -.224E+02 -.919E+02 -.518E-02 -.208E-02 0.532E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69889 10.81271 6.34039 0.010186 0.005266 0.003779
11.07681 8.63335 8.53715 0.008866 0.000615 0.002685
13.82827 10.50305 6.18348 -0.090303 0.120675 0.018810
17.55995 6.84045 4.63758 0.003602 0.011675 0.006359
15.63898 7.68583 6.94181 0.049246 -0.075037 -0.049794
15.25436 4.84664 4.01435 0.004217 0.006819 0.000708
10.12780 10.15266 8.00623 -0.035047 -0.014125 -0.001065
12.35614 11.65505 6.27762 -0.034282 0.042690 -0.013664
6.97029 9.82518 8.34633 -0.035417 -0.015610 0.006504
5.29968 8.16365 10.19549 0.004362 0.012988 -0.004653
6.84892 6.85052 7.85880 -0.004287 0.009833 -0.011179
17.41666 7.51184 6.39230 -0.028597 -0.055373 0.025178
17.08142 5.05872 4.36894 -0.005451 0.001816 -0.001725
19.40798 9.90953 6.89745 0.015559 -0.024676 0.027655
19.13055 12.08207 8.95809 0.226633 0.076648 0.113924
18.22659 12.60423 6.11130 -0.023410 -0.002071 0.253442
10.22497 11.35811 9.13522 0.006404 0.000250 -0.001838
8.54016 9.71289 7.88720 0.026027 0.011590 -0.004730
12.40407 12.54349 7.70406 0.006838 -0.014251 -0.002359
12.36576 12.67282 4.96082 -0.005451 0.006691 -0.003908
18.27545 6.53038 7.41270 0.011805 0.004655 -0.005594
18.09610 9.01256 6.46769 0.013220 0.039677 -0.009921
17.53988 4.28610 5.78303 0.003265 0.004320 -0.002855
17.97296 4.31881 3.17062 0.004909 0.001182 0.004858
6.38077 8.25076 8.81782 0.005877 -0.001431 0.000630
6.88547 7.09785 6.15454 -0.001267 0.006054 0.000309
3.87449 9.13035 10.08777 -0.002772 0.005620 0.007368
18.94318 11.53115 7.30364 -0.070724 -0.004401 -0.175160
18.55626 12.22340 4.46769 0.041881 -0.048558 -0.060408
20.72131 12.47839 9.50048 -0.090593 -0.022156 0.000129
10.68544 10.00406 5.58989 -0.000704 -0.002091 0.000635
9.95092 11.55617 6.01041 0.001172 -0.006371 0.001804
10.93859 12.00076 8.93937 -0.000152 0.002407 0.000681
10.97719 7.81339 7.80968 -0.001648 -0.002256 0.001361
10.69658 8.27222 9.50471 0.000132 -0.002020 0.000684
12.14818 8.85290 8.66155 0.000529 -0.003202 0.000209
14.78168 11.05603 6.17186 -0.005690 0.001346 0.009994
13.78548 9.89125 5.26891 -0.025582 0.017999 -0.003112
13.85720 9.81982 7.04494 -0.052978 0.094952 -0.029941
13.16180 13.12958 7.85836 -0.003135 0.003167 -0.001422
13.21602 12.84901 4.52925 0.000640 0.005326 0.002730
6.79661 10.73806 9.51655 0.003374 0.002128 -0.002454
6.20452 10.35603 7.18088 0.002606 0.004084 -0.004492
4.91293 6.72974 10.31748 0.002648 -0.004227 0.003567
5.99075 8.65043 11.42400 0.002383 0.002510 0.003132
8.22668 6.41675 8.23243 0.001017 -0.002850 -0.002676
5.85489 5.78217 8.16290 0.000552 -0.001029 0.002232
7.67846 7.57788 5.73545 -0.001648 -0.000092 0.001300
6.03121 7.31116 5.64444 -0.000137 0.001596 0.002929
3.86855 10.08207 10.44450 0.003968 0.002139 -0.000457
3.19428 9.01166 9.34132 0.001544 -0.003058 0.000359
16.97749 7.47582 3.94845 -0.001131 -0.000617 -0.004924
18.61977 6.94338 4.34374 -0.000080 -0.001765 -0.000749
18.22891 5.58758 7.15045 0.000352 0.003925 -0.001002
15.06552 8.34535 6.27346 0.120697 -0.148561 0.046557
15.60255 8.11543 7.95457 0.001820 -0.002045 0.001764
15.13538 6.70766 6.97755 0.012925 -0.017694 0.004710
14.97425 3.78458 3.94450 0.003815 -0.002877 0.003210
14.97745 5.33030 3.06370 -0.001925 -0.006338 0.004661
14.64168 5.30523 4.80526 0.002359 -0.007462 0.003260
17.61957 3.31917 5.74932 0.007360 -0.000311 -0.001225
17.57669 4.23858 2.28982 0.000079 -0.000507 -0.004293
20.06817 9.33324 8.10712 -0.002386 0.004266 -0.009930
20.35997 9.90095 5.74779 -0.007534 0.006671 -0.006120
18.31243 13.32729 9.06020 -0.023292 -0.005098 -0.015825
18.64679 11.02384 9.88861 -0.018748 -0.012136 -0.023065
16.73451 12.58594 6.23406 0.000056 0.004574 -0.021315
18.73446 13.97975 6.39192 -0.001569 -0.004077 -0.033754
18.06864 11.44844 4.02493 -0.022169 -0.012417 -0.029314
19.50674 12.28956 4.11052 0.019413 0.003203 -0.019878
21.36227 11.73528 9.77133 -0.019580 0.021626 -0.014112
21.22963 13.26145 9.09453 -0.014651 -0.024195 0.010793
-----------------------------------------------------------------------------------
total drift: 0.010537 0.045319 -0.006939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4678646938 eV
energy without entropy= -383.5063462861 energy(sigma->0) = -383.48069189
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.195
4 0.672 1.491 0.013 2.176
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.975 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508460. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 300.539
User time (sec): 296.225
System time (sec): 4.315
Elapsed time (sec): 300.659
Maximum memory used (kb): 2823744.
Average memory used (kb): N/A
Minor page faults: 253479
Major page faults: 0
Voluntary context switches: 3880