iterations/neb0_image08_iter22_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 02:47:54
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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.641 0.477- 53 1.10 52 1.10 13 1.85 12 1.86
5 0.546 0.584 0.485- 56 1.09 55 1.10 57 1.10 12 1.86
6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.454 0.473 0.368- 45 1.50 44 1.50 27 1.72 25 1.74
11 0.381 0.421 0.495- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.602 0.577 0.430- 22 1.64 21 1.66 5 1.86 4 1.86
13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.85 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.597 0.585 0.321- 54 0.98 12 1.66
22 0.620 0.501 0.453- 14 1.64 12 1.64
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.684 0.768 0.448- 62 0.97 13 1.67
25 0.400 0.475 0.412- 10 1.74 9 1.75 11 1.75
26 0.352 0.459 0.580- 48 1.02 49 1.02 11 1.73
27 0.471 0.555 0.367- 50 1.01 51 1.02 10 1.72
28 0.585 0.371 0.444- 14 1.74 15 1.75 16 1.76
29 0.595 0.387 0.637- 70 1.01 69 1.01 16 1.72
30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.73
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.353- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.480 0.423 0.422- 10 1.50
45 0.457 0.454 0.271- 10 1.50
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.624- 26 1.02
50 0.498 0.567 0.330- 27 1.01
51 0.475 0.577 0.428- 27 1.02
52 0.635 0.641 0.550- 4 1.10
53 0.674 0.622 0.465- 4 1.10
54 0.609 0.627 0.298- 21 0.98
55 0.545 0.574 0.557- 5 1.10
56 0.529 0.543 0.453- 5 1.09
57 0.530 0.631 0.469- 5 1.10
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.640 0.753 0.284- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.642 0.419 0.329- 14 1.49
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.418 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.652- 29 1.01
70 0.622 0.358 0.650- 29 1.01
71 0.625 0.271 0.273- 30 1.02
72 0.610 0.222 0.359- 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)
0.221047910 0.525781300 0.335667930
0.273008830 0.395596620 0.286848120
0.142804800 0.454564860 0.236926310
0.640442990 0.640756970 0.477013520
0.546348140 0.583939120 0.485049480
0.589243140 0.777090830 0.476836640
0.274984220 0.488814380 0.293891440
0.174386620 0.534259680 0.254687410
0.366283970 0.538171490 0.369647810
0.454104510 0.472730020 0.367814150
0.380563450 0.420547620 0.494767760
0.601752600 0.577053160 0.430498990
0.636935970 0.726917420 0.431990500
0.630058210 0.423292270 0.425435530
0.565088490 0.322114210 0.355061940
0.559982590 0.367969120 0.550209330
0.287543140 0.521817520 0.195995410
0.314803820 0.509233610 0.364816460
0.198865590 0.560244860 0.160426040
0.138993310 0.595330240 0.281650020
0.596775100 0.584795290 0.321045400
0.619707570 0.501237570 0.453209040
0.632572450 0.715838910 0.321634550
0.684476800 0.768239650 0.447724210
0.400296520 0.474532720 0.411768550
0.351570060 0.458655030 0.580101210
0.471460300 0.554739810 0.366964970
0.584619100 0.371374500 0.443636250
0.595368560 0.386818820 0.636852270
0.600019030 0.259335220 0.317550770
0.209427880 0.497173510 0.394147480
0.228899810 0.576623910 0.359822070
0.262041690 0.542002310 0.165272760
0.267841480 0.372601230 0.352683950
0.304725610 0.376551710 0.260079180
0.246228370 0.378527640 0.242135440
0.116287680 0.460771280 0.186874370
0.127262820 0.436838980 0.299118750
0.165194570 0.414738720 0.213319870
0.180322730 0.583218540 0.117178430
0.110608590 0.582980450 0.307714510
0.382693280 0.557920750 0.279955400
0.365348040 0.596814570 0.431005590
0.479558680 0.422513240 0.422227960
0.457486390 0.454165710 0.271302910
0.349295320 0.371632250 0.454169980
0.420286290 0.386688260 0.533494190
0.319973710 0.475218870 0.568761400
0.367660630 0.489176560 0.623902620
0.498312240 0.567085220 0.329581720
0.475304260 0.576526980 0.428031920
0.635086240 0.641472660 0.549721530
0.674237600 0.621746140 0.464677910
0.609396280 0.626539590 0.297862710
0.544813900 0.573943390 0.556861850
0.528581200 0.542675940 0.453402720
0.529511150 0.631306630 0.469048690
0.588473450 0.827539240 0.447453200
0.591273180 0.782671020 0.549777610
0.557147930 0.753024380 0.461681480
0.640499140 0.753273810 0.283684450
0.684772100 0.803181270 0.492439010
0.641504030 0.418557940 0.328780600
0.669211710 0.403257690 0.480366700
0.523361690 0.290204070 0.388025000
0.556925750 0.365005490 0.275753210
0.522917250 0.417503810 0.557144850
0.542753290 0.298610820 0.561874700
0.601713460 0.435317500 0.652055110
0.622234950 0.357751280 0.650268630
0.624746390 0.270573160 0.273451550
0.609649300 0.221583620 0.358974120
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)
0.22104791 0.52578130 0.33566793
0.27300883 0.39559662 0.28684812
0.14280480 0.45456486 0.23692631
0.64044299 0.64075697 0.47701352
0.54634814 0.58393912 0.48504948
0.58924314 0.77709083 0.47683664
0.27498422 0.48881438 0.29389144
0.17438662 0.53425968 0.25468741
0.36628397 0.53817149 0.36964781
0.45410451 0.47273002 0.36781415
0.38056345 0.42054762 0.49476776
0.60175260 0.57705316 0.43049899
0.63693597 0.72691742 0.43199050
0.63005821 0.42329227 0.42543553
0.56508849 0.32211421 0.35506194
0.55998259 0.36796912 0.55020933
0.28754314 0.52181752 0.19599541
0.31480382 0.50923361 0.36481646
0.19886559 0.56024486 0.16042604
0.13899331 0.59533024 0.28165002
0.59677510 0.58479529 0.32104540
0.61970757 0.50123757 0.45320904
0.63257245 0.71583891 0.32163455
0.68447680 0.76823965 0.44772421
0.40029652 0.47453272 0.41176855
0.35157006 0.45865503 0.58010121
0.47146030 0.55473981 0.36696497
0.58461910 0.37137450 0.44363625
0.59536856 0.38681882 0.63685227
0.60001903 0.25933522 0.31755077
0.20942788 0.49717351 0.39414748
0.22889981 0.57662391 0.35982207
0.26204169 0.54200231 0.16527276
0.26784148 0.37260123 0.35268395
0.30472561 0.37655171 0.26007918
0.24622837 0.37852764 0.24213544
0.11628768 0.46077128 0.18687437
0.12726282 0.43683898 0.29911875
0.16519457 0.41473872 0.21331987
0.18032273 0.58321854 0.11717843
0.11060859 0.58298045 0.30771451
0.38269328 0.55792075 0.27995540
0.36534804 0.59681457 0.43100559
0.47955868 0.42251324 0.42222796
0.45748639 0.45416571 0.27130291
0.34929532 0.37163225 0.45416998
0.42028629 0.38668826 0.53349419
0.31997371 0.47521887 0.56876140
0.36766063 0.48917656 0.62390262
0.49831224 0.56708522 0.32958172
0.47530426 0.57652698 0.42803192
0.63508624 0.64147266 0.54972153
0.67423760 0.62174614 0.46467791
0.60939628 0.62653959 0.29786271
0.54481390 0.57394339 0.55686185
0.52858120 0.54267594 0.45340272
0.52951115 0.63130663 0.46904869
0.58847345 0.82753924 0.44745320
0.59127318 0.78267102 0.54977761
0.55714793 0.75302438 0.46168148
0.64049914 0.75327381 0.28368445
0.68477210 0.80318127 0.49243901
0.64150403 0.41855794 0.32878060
0.66921171 0.40325769 0.48036670
0.52336169 0.29020407 0.38802500
0.55692575 0.36500549 0.27575321
0.52291725 0.41750381 0.55714485
0.54275329 0.29861082 0.56187470
0.60171346 0.43531750 0.65205511
0.62223495 0.35775128 0.65026863
0.62474639 0.27057316 0.27345155
0.60964930 0.22158362 0.35897412
position of ions in cartesian coordinates (Angst):
6.63143730 10.51562600 5.03501895
8.19026490 7.91193240 4.30272180
4.28414400 9.09129720 3.55389465
19.21328970 12.81513940 7.15520280
16.39044420 11.67878240 7.27574220
17.67729420 15.54181660 7.15254960
8.24952660 9.77628760 4.40837160
5.23159860 10.68519360 3.82031115
10.98851910 10.76342980 5.54471715
13.62313530 9.45460040 5.51721225
11.41690350 8.41095240 7.42151640
18.05257800 11.54106320 6.45748485
19.10807910 14.53834840 6.47985750
18.90174630 8.46584540 6.38153295
16.95265470 6.44228420 5.32592910
16.79947770 7.35938240 8.25313995
8.62629420 10.43635040 2.93993115
9.44411460 10.18467220 5.47224690
5.96596770 11.20489720 2.40639060
4.16979930 11.90660480 4.22475030
17.90325300 11.69590580 4.81568100
18.59122710 10.02475140 6.79813560
18.97717350 14.31677820 4.82451825
20.53430400 15.36479300 6.71586315
12.00889560 9.49065440 6.17652825
10.54710180 9.17310060 8.70151815
14.14380900 11.09479620 5.50447455
17.53857300 7.42749000 6.65454375
17.86105680 7.73637640 9.55278405
18.00057090 5.18670440 4.76326155
6.28283640 9.94347020 5.91221220
6.86699430 11.53247820 5.39733105
7.86125070 10.84004620 2.47909140
8.03524440 7.45202460 5.29025925
9.14176830 7.53103420 3.90118770
7.38685110 7.57055280 3.63203160
3.48863040 9.21542560 2.80311555
3.81788460 8.73677960 4.48678125
4.95583710 8.29477440 3.19979805
5.40968190 11.66437080 1.75767645
3.31825770 11.65960900 4.61571765
11.48079840 11.15841500 4.19933100
10.96044120 11.93629140 6.46508385
14.38676040 8.45026480 6.33341940
13.72459170 9.08331420 4.06954365
10.47885960 7.43264500 6.81254970
12.60858870 7.73376520 8.00241285
9.59921130 9.50437740 8.53142100
11.02981890 9.78353120 9.35853930
14.94936720 11.34170440 4.94372580
14.25912780 11.53053960 6.42047880
19.05258720 12.82945320 8.24582295
20.22712800 12.43492280 6.97016865
18.28188840 12.53079180 4.46794065
16.34441700 11.47886780 8.35292775
15.85743600 10.85351880 6.80104080
15.88533450 12.62613260 7.03573035
17.65420350 16.55078480 6.71179800
17.73819540 15.65342040 8.24666415
16.71443790 15.06048760 6.92522220
19.21497420 15.06547620 4.25526675
20.54316300 16.06362540 7.38658515
19.24512090 8.37115880 4.93170900
20.07635130 8.06515380 7.20550050
15.70085070 5.80408140 5.82037500
16.70777250 7.30010980 4.13629815
15.68751750 8.35007620 8.35717275
16.28259870 5.97221640 8.42812050
18.05140380 8.70635000 9.78082665
18.66704850 7.15502560 9.75402945
18.74239170 5.41146320 4.10177325
18.28947900 4.43167240 5.38461180
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1434 (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) : 0.1452670E+04 (-0.4425451E+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 = 15335.54306165
-Hartree energ DENC = -20848.83470968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.61497609
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03534976
eigenvalues EBANDS = -1104.46785289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.67007759 eV
energy without entropy = 1452.70542735 energy(sigma->0) = 1452.68186084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222748E+04 (-0.1147416E+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 = 15335.54306165
-Hartree energ DENC = -20848.83470968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.61497609
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05547198
eigenvalues EBANDS = -2327.30663588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.92211634 eV
energy without entropy = 229.86664436 energy(sigma->0) = 229.90362568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5903818E+03 (-0.5868307E+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 = 15335.54306165
-Hartree energ DENC = -20848.83470968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.61497609
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03139082
eigenvalues EBANDS = -2917.66434198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.45967092 eV
energy without entropy = -360.49106174 energy(sigma->0) = -360.47013453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7231486E+02 (-0.7202948E+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 = 15335.54306165
-Hartree energ DENC = -20848.83470968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.61497609
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03735234
eigenvalues EBANDS = -2989.98516265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.77453007 eV
energy without entropy = -432.81188241 energy(sigma->0) = -432.78698085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1642623E+01 (-0.1639852E+01)
number of electron 184.0000026 magnetization
augmentation part 8.2816528 magnetization
Broyden mixing:
rms(total) = 0.42674E+01 rms(broyden)= 0.42650E+01
rms(prec ) = 0.44268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -20848.83470968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.61497609
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03779783
eigenvalues EBANDS = -2991.62823151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.41715344 eV
energy without entropy = -434.45495127 energy(sigma->0) = -434.42975272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4581029E+02 (-0.1473528E+02)
number of electron 184.0000019 magnetization
augmentation part 6.3914294 magnetization
Broyden mixing:
rms(total) = 0.20848E+01 rms(broyden)= 0.20840E+01
rms(prec ) = 0.21229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21276.72236906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.81945077
PAW double counting = 10144.97604981 -9999.48942177
entropy T*S EENTRO = 0.03501891
eigenvalues EBANDS = -2538.01035945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.60686354 eV
energy without entropy = -388.64188246 energy(sigma->0) = -388.61853652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3455974E+01 (-0.1308080E+01)
number of electron 184.0000019 magnetization
augmentation part 6.1004794 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
1.2907 1.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21420.15328716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.99909935
PAW double counting = 15089.82782262 -14945.07579972
entropy T*S EENTRO = 0.01845441
eigenvalues EBANDS = -2398.55194670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.15088996 eV
energy without entropy = -385.16934437 energy(sigma->0) = -385.15704143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1462544E+01 (-0.1823404E+00)
number of electron 184.0000018 magnetization
augmentation part 6.1939150 magnetization
Broyden mixing:
rms(total) = 0.42849E+00 rms(broyden)= 0.42843E+00
rms(prec ) = 0.44815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.2733 1.0760 1.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21494.44759714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.96080143
PAW double counting = 17335.94724437 -17191.41145723
entropy T*S EENTRO = 0.04940118
eigenvalues EBANDS = -2326.57150623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68834637 eV
energy without entropy = -383.73774755 energy(sigma->0) = -383.70481343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5304367E+00 (-0.1364470E+00)
number of electron 184.0000018 magnetization
augmentation part 6.1702252 magnetization
Broyden mixing:
rms(total) = 0.10690E+00 rms(broyden)= 0.10677E+00
rms(prec ) = 0.12677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
2.3275 1.0624 1.0624 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21578.85879307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06610158
PAW double counting = 19007.09879405 -18862.86662248
entropy T*S EENTRO = 0.02600389
eigenvalues EBANDS = -2245.40816088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15790966 eV
energy without entropy = -383.18391355 energy(sigma->0) = -383.16657763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6583862E-01 (-0.1173772E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1579108 magnetization
Broyden mixing:
rms(total) = 0.81407E-01 rms(broyden)= 0.81386E-01
rms(prec ) = 0.98246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
2.2617 1.3180 0.8906 1.0519 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21598.54100305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62534012
PAW double counting = 19105.81232718 -18961.56205157
entropy T*S EENTRO = 0.03038381
eigenvalues EBANDS = -2226.24183477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09207104 eV
energy without entropy = -383.12245485 energy(sigma->0) = -383.10219898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4319808E-01 (-0.7621379E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1564061 magnetization
Broyden mixing:
rms(total) = 0.50540E-01 rms(broyden)= 0.50516E-01
rms(prec ) = 0.67029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
1.9870 1.9870 1.1556 1.1556 0.8803 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21615.96678708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88038754
PAW double counting = 19086.71025196 -18942.38710191
entropy T*S EENTRO = 0.04305370
eigenvalues EBANDS = -2209.11344442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04887297 eV
energy without entropy = -383.09192667 energy(sigma->0) = -383.06322420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.9288320E-02 (-0.6662378E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1524604 magnetization
Broyden mixing:
rms(total) = 0.97898E-01 rms(broyden)= 0.97720E-01
rms(prec ) = 0.11079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
2.1482 2.1482 1.0682 1.0682 0.8482 0.8482 0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21633.20995415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17631360
PAW double counting = 19073.73282239 -18929.36747483
entropy T*S EENTRO = 0.04358374
eigenvalues EBANDS = -2192.19964264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03958465 eV
energy without entropy = -383.08316839 energy(sigma->0) = -383.05411256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1590221E-01 (-0.1551166E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1541650 magnetization
Broyden mixing:
rms(total) = 0.33884E-01 rms(broyden)= 0.33537E-01
rms(prec ) = 0.46032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
2.3934 2.3934 1.1118 1.1118 0.8403 0.8189 0.8189 0.3888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21638.73300455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25941610
PAW double counting = 19069.49174251 -18925.11496551
entropy T*S EENTRO = 0.04353064
eigenvalues EBANDS = -2186.75516887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02368243 eV
energy without entropy = -383.06721307 energy(sigma->0) = -383.03819265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3117483E-02 (-0.1773875E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1508671 magnetization
Broyden mixing:
rms(total) = 0.31796E-01 rms(broyden)= 0.31737E-01
rms(prec ) = 0.40760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
2.6371 2.6371 1.1632 1.1632 1.0036 0.9314 0.9314 0.4977 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21651.51413652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45290632
PAW double counting = 19064.11804841 -18919.71725440
entropy T*S EENTRO = 0.04259706
eigenvalues EBANDS = -2174.18749307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02056495 eV
energy without entropy = -383.06316202 energy(sigma->0) = -383.03476397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1351509E-03 (-0.7008366E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1500869 magnetization
Broyden mixing:
rms(total) = 0.17043E-01 rms(broyden)= 0.17012E-01
rms(prec ) = 0.24195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
3.0713 2.5643 1.1708 1.1708 0.9570 0.9570 0.9713 0.8803 0.3989 0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21663.86811658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62034966
PAW double counting = 19056.50796806 -18912.09110917
entropy T*S EENTRO = 0.04355409
eigenvalues EBANDS = -2162.01811341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02070010 eV
energy without entropy = -383.06425419 energy(sigma->0) = -383.03521813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5799058E-02 (-0.3419510E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1490728 magnetization
Broyden mixing:
rms(total) = 0.13856E-01 rms(broyden)= 0.13854E-01
rms(prec ) = 0.19272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
3.6893 2.5195 1.4196 1.4196 0.9921 0.9921 1.0129 1.0129 0.8916 0.4408
0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21671.28216237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69009948
PAW double counting = 19042.18686037 -18897.76241862
entropy T*S EENTRO = 0.04396353
eigenvalues EBANDS = -2154.68760880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02649916 eV
energy without entropy = -383.07046269 energy(sigma->0) = -383.04115367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1307032E-01 (-0.3013300E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1488518 magnetization
Broyden mixing:
rms(total) = 0.64615E-02 rms(broyden)= 0.64442E-02
rms(prec ) = 0.97999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
4.7690 2.5690 2.4017 1.3304 0.9838 0.9838 1.0810 1.0810 0.8238 0.8238
0.4405 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21681.90108880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75793909
PAW double counting = 19023.90183576 -18879.46879156
entropy T*S EENTRO = 0.04538533
eigenvalues EBANDS = -2144.15961655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03956948 eV
energy without entropy = -383.08495481 energy(sigma->0) = -383.05469792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1090546E-01 (-0.3208121E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1490365 magnetization
Broyden mixing:
rms(total) = 0.86938E-02 rms(broyden)= 0.86784E-02
rms(prec ) = 0.10245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
5.2015 2.6573 2.4218 1.0410 1.0410 1.2137 1.1024 1.1024 0.8620 0.8620
0.7025 0.4383 0.3687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21688.39341252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78986506
PAW double counting = 19019.51404978 -18875.08075404
entropy T*S EENTRO = 0.04730286
eigenvalues EBANDS = -2137.71229331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05047494 eV
energy without entropy = -383.09777780 energy(sigma->0) = -383.06624256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5223698E-02 (-0.1128886E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1489035 magnetization
Broyden mixing:
rms(total) = 0.86928E-02 rms(broyden)= 0.86858E-02
rms(prec ) = 0.10023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
5.2037 2.7082 2.4481 1.2128 1.0139 1.0139 1.0991 1.0991 0.7719 0.7719
0.7765 0.7765 0.4394 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21689.79991317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78951140
PAW double counting = 19021.39628907 -18876.96358042
entropy T*S EENTRO = 0.04887394
eigenvalues EBANDS = -2136.31164670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05569864 eV
energy without entropy = -383.10457258 energy(sigma->0) = -383.07198995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1005059E-02 (-0.1874324E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1489221 magnetization
Broyden mixing:
rms(total) = 0.80608E-02 rms(broyden)= 0.80588E-02
rms(prec ) = 0.94464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
5.2022 2.7066 2.4497 1.2107 1.0135 1.0135 1.0990 1.0990 0.7811 0.7811
0.7774 0.7774 0.4393 0.3681 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21689.97996375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78888700
PAW double counting = 19023.39827851 -18878.96573771
entropy T*S EENTRO = 0.04942011
eigenvalues EBANDS = -2136.13235511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05670370 eV
energy without entropy = -383.10612381 energy(sigma->0) = -383.07317707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2376083E-03 (-0.1805205E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1489679 magnetization
Broyden mixing:
rms(total) = 0.83792E-02 rms(broyden)= 0.83789E-02
rms(prec ) = 0.98001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
5.4167 2.7697 2.4415 1.0380 1.0490 1.0490 1.1274 1.1002 1.1002 0.8401
0.8401 0.8132 0.8132 0.6425 0.4392 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21690.00120432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78833342
PAW double counting = 19023.44953010 -18879.01695653
entropy T*S EENTRO = 0.04960489
eigenvalues EBANDS = -2136.11101610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05694131 eV
energy without entropy = -383.10654619 energy(sigma->0) = -383.07347627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.4331806E-03 (-0.2525326E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1489984 magnetization
Broyden mixing:
rms(total) = 0.80355E-02 rms(broyden)= 0.80343E-02
rms(prec ) = 0.92687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
5.4499 2.1679 2.7073 2.4903 1.0890 1.0890 1.1105 1.1105 1.0975 0.9031
0.9031 0.7391 0.7391 0.7248 0.7248 0.3683 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21690.17599684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78969275
PAW double counting = 19021.66150624 -18877.22880370
entropy T*S EENTRO = 0.04879972
eigenvalues EBANDS = -2135.93647353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05650812 eV
energy without entropy = -383.10530784 energy(sigma->0) = -383.07277470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1291478E-03 (-0.2390112E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1490143 magnetization
Broyden mixing:
rms(total) = 0.62941E-02 rms(broyden)= 0.62863E-02
rms(prec ) = 0.72026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
5.6911 2.6006 2.5876 2.5876 1.1925 1.1925 1.1070 1.0819 1.0819 0.8606
0.8606 0.9148 0.9148 0.8748 0.8748 0.7042 0.4393 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21690.33751465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79153312
PAW double counting = 19021.90319005 -18877.47030201
entropy T*S EENTRO = 0.04703696
eigenvalues EBANDS = -2135.77534798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05663727 eV
energy without entropy = -383.10367423 energy(sigma->0) = -383.07231626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3340638E-02 (-0.3764428E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1488694 magnetization
Broyden mixing:
rms(total) = 0.56336E-02 rms(broyden)= 0.56267E-02
rms(prec ) = 0.64394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
6.2107 3.0563 2.9616 2.4447 1.5500 1.5500 1.0305 1.0305 1.2104 1.0145
1.0145 0.9266 0.9266 0.8134 0.8134 0.7299 0.7299 0.4393 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21690.95178868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79114261
PAW double counting = 19026.66124201 -18882.22793552
entropy T*S EENTRO = 0.04572494
eigenvalues EBANDS = -2135.16313051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05997791 eV
energy without entropy = -383.10570285 energy(sigma->0) = -383.07521956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4959161E-02 (-0.4167547E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1486885 magnetization
Broyden mixing:
rms(total) = 0.38149E-02 rms(broyden)= 0.38043E-02
rms(prec ) = 0.42885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5903
7.0143 3.3196 3.3511 2.2970 2.2970 1.2675 1.2675 1.0924 1.0924 0.8926
0.8926 0.8683 0.8683 1.0615 0.9381 0.9381 0.7705 0.7705 0.4393 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21691.82801701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78436180
PAW double counting = 19031.01467129 -18886.58118002
entropy T*S EENTRO = 0.04392492
eigenvalues EBANDS = -2134.28346529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06493707 eV
energy without entropy = -383.10886199 energy(sigma->0) = -383.07957871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3132505E-02 (-0.6864995E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1485816 magnetization
Broyden mixing:
rms(total) = 0.24575E-02 rms(broyden)= 0.24447E-02
rms(prec ) = 0.27361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
7.0316 3.3847 3.3944 2.2674 2.2674 1.3906 1.1412 1.1412 1.1858 1.1858
0.8731 0.8731 0.8677 0.8677 0.8850 0.8850 0.8117 0.7338 0.4393 0.3683
0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.36081045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77928051
PAW double counting = 19031.87423105 -18887.43998655
entropy T*S EENTRO = 0.04220467
eigenvalues EBANDS = -2133.74775604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06806958 eV
energy without entropy = -383.11027424 energy(sigma->0) = -383.08213780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5638673E-03 (-0.2476598E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1486001 magnetization
Broyden mixing:
rms(total) = 0.33006E-02 rms(broyden)= 0.32980E-02
rms(prec ) = 0.35762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
7.1045 3.4442 3.3342 2.2784 2.2784 1.4895 1.1203 1.1203 1.1471 1.1471
0.8985 0.8985 0.8677 0.8677 0.8875 0.8875 0.7824 0.7824 0.4393 0.3683
0.4341 0.4341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.42181026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77880087
PAW double counting = 19031.30176986 -18886.86762254
entropy T*S EENTRO = 0.04166266
eigenvalues EBANDS = -2133.68620129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06863344 eV
energy without entropy = -383.11029610 energy(sigma->0) = -383.08252100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1445239E-03 (-0.3484453E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1486274 magnetization
Broyden mixing:
rms(total) = 0.30472E-02 rms(broyden)= 0.30466E-02
rms(prec ) = 0.33150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
7.1527 3.5998 3.3662 2.3185 2.3185 1.4418 1.1377 1.1377 0.8454 0.8454
1.1489 1.1489 0.8454 0.8454 0.9188 0.9188 0.8984 0.8984 0.7479 0.7479
0.3683 0.4393 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.45797314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77866801
PAW double counting = 19030.82239494 -18886.38808802
entropy T*S EENTRO = 0.04127848
eigenvalues EBANDS = -2133.64982547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06877797 eV
energy without entropy = -383.11005645 energy(sigma->0) = -383.08253746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2822562E-03 (-0.7895852E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1486520 magnetization
Broyden mixing:
rms(total) = 0.33760E-02 rms(broyden)= 0.33753E-02
rms(prec ) = 0.36672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
7.2154 3.3022 3.4624 2.3899 2.3899 1.1306 1.4853 1.1246 1.1246 0.9689
0.9689 1.1549 1.1549 0.9238 0.9238 0.7207 0.7207 0.8726 0.8726 0.7690
0.7237 0.3683 0.4393 0.4872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.49730048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77829341
PAW double counting = 19030.47301135 -18886.03868100
entropy T*S EENTRO = 0.04062926
eigenvalues EBANDS = -2133.60978001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06906022 eV
energy without entropy = -383.10968948 energy(sigma->0) = -383.08260331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2557619E-03 (-0.3904868E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1485842 magnetization
Broyden mixing:
rms(total) = 0.39452E-02 rms(broyden)= 0.39396E-02
rms(prec ) = 0.41521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
7.2174 3.0538 3.4579 1.7598 2.3950 2.3950 1.4418 1.1311 1.1311 0.9931
0.9931 1.1461 1.1461 0.9337 0.9337 0.7481 0.7481 0.8988 0.8988 0.7349
0.7349 0.4393 0.3683 0.4044 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.45584316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77759962
PAW double counting = 19031.96048792 -18887.52630764
entropy T*S EENTRO = 0.04249939
eigenvalues EBANDS = -2133.65251936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06931598 eV
energy without entropy = -383.11181537 energy(sigma->0) = -383.08348245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4404235E-04 (-0.3395797E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1485661 magnetization
Broyden mixing:
rms(total) = 0.35389E-02 rms(broyden)= 0.35352E-02
rms(prec ) = 0.37179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
7.3151 3.5928 2.6665 2.6665 2.4296 2.4296 1.1077 1.1077 1.2003 1.2003
0.9972 0.9972 1.0536 1.0536 1.0153 0.8005 0.8005 0.9016 0.9016 0.7271
0.7271 0.5683 0.5683 0.3683 0.4393 0.5490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.43333534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77741724
PAW double counting = 19031.78724181 -18887.35307051
entropy T*S EENTRO = 0.04341659
eigenvalues EBANDS = -2133.67579705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06936003 eV
energy without entropy = -383.11277662 energy(sigma->0) = -383.08383222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2769636E-03 (-0.7774246E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1485769 magnetization
Broyden mixing:
rms(total) = 0.35205E-02 rms(broyden)= 0.35188E-02
rms(prec ) = 0.36869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
7.3594 3.5947 2.9223 2.9223 2.4081 2.4081 1.1773 1.1773 1.2373 1.2373
1.0948 1.0948 0.8664 0.8664 0.9607 0.9607 0.9604 0.8449 0.8449 0.6833
0.6833 0.7254 0.7254 0.4393 0.5274 0.3683 0.3666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.44711582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77686999
PAW double counting = 19032.56787076 -18888.13372482
entropy T*S EENTRO = 0.04403606
eigenvalues EBANDS = -2133.66234041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06963699 eV
energy without entropy = -383.11367305 energy(sigma->0) = -383.08431568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5860933E-04 (-0.2500061E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1485597 magnetization
Broyden mixing:
rms(total) = 0.38883E-02 rms(broyden)= 0.38865E-02
rms(prec ) = 0.40967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
7.3759 3.4585 3.4585 3.5860 2.4386 2.4386 1.5972 1.5972 0.9494 0.9494
1.1998 1.1998 1.0688 1.0688 0.9593 0.9593 1.0154 0.9653 0.9653 0.7336
0.7336 0.7203 0.3683 0.4393 0.6532 0.5716 0.5151 0.5151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.44185961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77660552
PAW double counting = 19032.70697958 -18888.27286843
entropy T*S EENTRO = 0.04480685
eigenvalues EBANDS = -2133.66812676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06969560 eV
energy without entropy = -383.11450245 energy(sigma->0) = -383.08463122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4110458E-04 (-0.7560243E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1485818 magnetization
Broyden mixing:
rms(total) = 0.89318E-02 rms(broyden)= 0.88974E-02
rms(prec ) = 0.96390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
7.3745 3.3689 3.3689 3.5911 2.4344 2.4344 1.5702 1.5702 1.2053 1.2053
0.9410 0.9410 1.0785 1.0785 0.9547 0.9547 1.0112 0.9670 0.9670 0.7378
0.7378 0.7269 0.3683 0.4393 0.6282 0.5955 0.5190 0.5190 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.34906768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77495944
PAW double counting = 19031.82909805 -18887.39486439
entropy T*S EENTRO = 0.04931393
eigenvalues EBANDS = -2133.76394329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06973670 eV
energy without entropy = -383.11905063 energy(sigma->0) = -383.08617468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1281376E-03 (-0.3765489E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1485858 magnetization
Broyden mixing:
rms(total) = 0.66409E-02 rms(broyden)= 0.66402E-02
rms(prec ) = 0.72601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
7.4698 3.3681 3.3681 3.7227 2.4445 2.4445 1.3829 1.3829 1.0256 1.0256
1.2188 1.2188 1.0667 1.0667 0.9824 0.9824 1.0273 0.9831 0.9831 0.7699
0.7699 0.2571 0.7139 0.5560 0.5560 0.6051 0.6051 0.3683 0.4393 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.36655971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77508035
PAW double counting = 19031.89762537 -18887.46340827
entropy T*S EENTRO = 0.04876594
eigenvalues EBANDS = -2133.74613577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06986484 eV
energy without entropy = -383.11863078 energy(sigma->0) = -383.08612016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1120913E-03 (-0.2509843E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1485797 magnetization
Broyden mixing:
rms(total) = 0.64185E-02 rms(broyden)= 0.64183E-02
rms(prec ) = 0.69823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
7.4758 3.4636 3.4636 3.7389 2.4425 2.4425 1.4021 1.4021 0.2940 1.0542
1.0542 1.1891 1.1891 1.0971 1.0971 1.0897 1.0016 1.0016 0.9505 0.9505
0.7774 0.7774 0.7311 0.3683 0.4393 0.5970 0.5970 0.5550 0.5550 0.4365
0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.39674115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77513223
PAW double counting = 19032.11765885 -18887.68346627
entropy T*S EENTRO = 0.04846157
eigenvalues EBANDS = -2133.71578942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06997693 eV
energy without entropy = -383.11843850 energy(sigma->0) = -383.08613079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.2853714E-04 (-0.1296286E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1485596 magnetization
Broyden mixing:
rms(total) = 0.78875E-02 rms(broyden)= 0.78867E-02
rms(prec ) = 0.85220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
7.5944 3.1291 3.1291 3.8345 2.3202 2.4459 2.4459 1.6374 1.6374 1.2922
1.2922 0.3481 1.0064 1.0064 0.9840 0.9840 1.0806 1.0806 1.0167 0.9165
0.9165 0.7663 0.7663 0.7182 0.6470 0.6470 0.6416 0.6416 0.3683 0.4393
0.5006 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.39368611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77533699
PAW double counting = 19032.16555064 -18887.73141269
entropy T*S EENTRO = 0.04902945
eigenvalues EBANDS = -2133.71959099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07000547 eV
energy without entropy = -383.11903492 energy(sigma->0) = -383.08634862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3146561E-06 (-0.9725260E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1485596 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15335.54306165
-Hartree energ DENC = -21692.39121124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77443236
PAW double counting = 19032.04625297 -18887.61209258
entropy T*S EENTRO = 0.04916226
eigenvalues EBANDS = -2133.72131617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07000516 eV
energy without entropy = -383.11916741 energy(sigma->0) = -383.08639257
--------------------------------------------------------------------------------------------------------
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 -57.5452 2 -57.3824 3 -57.9394 4 -57.6551 5 -57.4942
6 -58.0624 7 -93.0142 8 -93.4895 9 -92.9830 10 -92.7327
11 -92.7110 12 -93.1901 13 -93.6126 14 -93.1434 15 -92.7850
16 -92.8030 17 -79.3214 18 -79.6512 19 -80.3988 20 -80.2121
21 -79.6724 22 -79.8574 23 -80.5485 24 -80.3142 25 -71.9245
26 -72.1684 27 -72.1798 28 -71.9189 29 -72.2449 30 -72.2570
31 -41.6642 32 -41.5695 33 -43.3703 34 -41.1784 35 -41.1327
36 -41.2396 37 -41.7382 38 -41.7733 39 -41.7061 40 -44.7233
41 -44.6606 42 -39.6877 43 -39.7035 44 -39.7564 45 -39.6481
46 -39.6896 47 -39.7789 48 -42.8620 49 -42.8822 50 -42.9400
51 -42.9157 52 -41.8395 53 -41.7745 54 -43.6808 55 -41.4541
56 -41.5238 57 -41.5860 58 -41.8517 59 -41.8782 60 -41.8267
61 -44.8692 62 -44.7619 63 -39.9427 64 -39.8585 65 -39.8216
66 -39.8208 67 -39.7234 68 -39.8147 69 -43.0124 70 -43.0195
71 -42.9582 72 -42.9715
E-fermi : -5.1369 XC(G=0): -1.0622 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1093 2.00000
2 -24.9736 2.00000
3 -24.5547 2.00000
4 -24.4171 2.00000
5 -24.2698 2.00000
6 -24.0162 2.00000
7 -23.7445 2.00000
8 -23.4821 2.00000
9 -20.6314 2.00000
10 -20.5152 2.00000
11 -20.3439 2.00000
12 -20.3113 2.00000
13 -19.5416 2.00000
14 -19.5030 2.00000
15 -17.3745 2.00000
16 -17.1958 2.00000
17 -16.9040 2.00000
18 -16.6629 2.00000
19 -16.4937 2.00000
20 -16.2355 2.00000
21 -13.7654 2.00000
22 -13.5566 2.00000
23 -13.4191 2.00000
24 -13.1831 2.00000
25 -12.7860 2.00000
26 -12.7660 2.00000
27 -12.6048 2.00000
28 -12.4780 2.00000
29 -12.3095 2.00000
30 -12.0786 2.00000
31 -11.7637 2.00000
32 -11.5656 2.00000
33 -11.4225 2.00000
34 -11.3650 2.00000
35 -11.2979 2.00000
36 -11.2489 2.00000
37 -10.5981 2.00000
38 -10.5053 2.00000
39 -10.3192 2.00000
40 -10.1502 2.00000
41 -10.0919 2.00000
42 -9.9065 2.00000
43 -9.8885 2.00000
44 -9.7540 2.00000
45 -9.7113 2.00000
46 -9.6789 2.00000
47 -9.5982 2.00000
48 -9.5214 2.00000
49 -9.4629 2.00000
50 -9.4088 2.00000
51 -9.3504 2.00000
52 -9.2706 2.00000
53 -9.1491 2.00000
54 -9.0523 2.00000
55 -9.0401 2.00000
56 -8.8784 2.00000
57 -8.8733 2.00000
58 -8.6890 2.00000
59 -8.6460 2.00000
60 -8.5942 2.00000
61 -8.5011 2.00000
62 -8.4251 2.00000
63 -8.2041 2.00000
64 -8.1707 2.00000
65 -8.1513 2.00000
66 -8.0248 2.00000
67 -7.9189 2.00000
68 -7.8725 2.00000
69 -7.8445 2.00000
70 -7.7553 2.00000
71 -7.5502 2.00000
72 -7.4965 2.00000
73 -7.4343 2.00000
74 -7.3229 2.00000
75 -7.2378 2.00000
76 -7.1304 2.00000
77 -7.0258 2.00000
78 -6.9869 2.00000
79 -6.9239 2.00000
80 -6.8513 2.00000
81 -6.8039 2.00000
82 -6.7223 2.00000
83 -6.6785 2.00000
84 -6.5032 2.00000
85 -6.1343 2.00000
86 -6.0604 2.00000
87 -5.8874 2.00000
88 -5.8256 2.00001
89 -5.4496 2.04950
90 -5.3574 2.06550
91 -5.3050 1.99925
92 -5.2678 1.88573
93 -0.8368 -0.00000
94 -0.7258 -0.00000
95 -0.3926 -0.00000
96 -0.2562 -0.00000
97 -0.1780 -0.00000
98 -0.1035 -0.00000
99 -0.0099 -0.00000
100 0.0368 -0.00000
101 0.1791 -0.00000
102 0.2395 0.00000
103 0.2634 0.00000
104 0.3408 0.00000
105 0.3747 0.00000
106 0.4190 0.00000
107 0.4962 0.00000
108 0.5276 0.00000
109 0.5873 0.00000
110 0.6037 0.00000
111 0.6258 0.00000
112 0.6452 0.00000
113 0.7012 0.00000
114 0.7148 0.00000
115 0.7435 0.00000
116 0.7594 0.00000
117 0.7871 0.00000
118 0.8158 0.00000
119 0.8316 0.00000
120 0.8748 0.00000
121 0.8857 0.00000
122 0.9058 0.00000
123 0.9668 0.00000
124 0.9942 0.00000
125 1.0307 0.00000
126 1.0514 0.00000
127 1.0850 0.00000
128 1.1048 0.00000
129 1.1117 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.442 -0.003 0.005 -18.655 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.646 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.633
total augmentation occupancy for first ion, spin component: 1
7.243 -3.067 0.100 0.201 -0.040 0.015 0.031 -0.007
-3.067 1.327 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4818.69682 4657.25037 5859.58322 719.94109 -477.32366 1221.17924
Hartree 6771.51979 6786.58724 8134.21709 624.36908 -405.22917 1175.47692
E(xc) -724.18595 -724.69047 -724.45455 0.22601 -0.29695 0.00535
Local -13579.47640-13432.76734-15964.15228 -1338.52282 861.11231 -2399.96951
n-local -65.94247 -61.92582 -64.04487 -0.44567 -0.21994 -1.82065
augment 10.88296 10.11661 10.04083 -0.32658 1.43582 -0.00169
Kinetic 2749.68433 2743.10232 2725.92064 -3.47576 20.96367 7.33923
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0581680 -9.5643522 -10.1271841 1.7653547 0.4420812 2.2088860
in kB -1.0784733 -1.7026431 -1.8028383 0.3142679 0.0786992 0.3932252
external PRESSURE = -1.5279849 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.104E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.120E+01 0.138E+01 0.329E+01 0.990E-02 -.242E-02 0.194E-02
0.636E+02 0.184E+03 0.284E+02 -.633E+02 -.181E+03 -.281E+02 -.319E+00 -.305E+01 -.270E+00 0.922E-02 0.551E-02 0.493E-02
0.159E+03 0.112E+03 0.250E+02 -.157E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.249E+00 0.663E-02 0.673E-03 0.109E-02
-.144E+03 -.348E+02 -.104E+03 0.141E+03 0.353E+02 0.102E+03 0.254E+01 -.491E+00 0.247E+01 -.750E-02 0.820E-02 -.845E-02
0.476E+02 -.799E+02 -.116E+03 -.444E+02 0.798E+02 0.116E+03 -.293E+01 -.700E-01 0.707E+00 -.215E-01 0.822E-02 -.200E-01
0.497E+02 -.155E+03 -.627E+02 -.475E+02 0.153E+03 0.615E+02 -.215E+01 0.165E+01 0.121E+01 -.589E-02 -.499E-04 -.152E-02
0.912E+02 0.555E+02 -.114E+00 -.933E+02 -.572E+02 -.139E+01 0.206E+01 0.173E+01 0.147E+01 0.113E-01 -.497E-03 0.567E-02
0.122E+03 0.231E+02 -.214E+02 -.122E+03 -.260E+02 0.230E+02 0.125E+00 0.287E+01 -.168E+01 0.685E-02 -.756E-03 0.147E-02
-.973E+01 -.160E+03 0.256E+02 0.112E+02 0.163E+03 -.269E+02 -.153E+01 -.234E+01 0.137E+01 0.175E-01 -.185E-01 0.117E-01
-.315E+02 0.105E+03 0.773E+02 0.330E+02 -.105E+03 -.784E+02 -.173E+01 -.315E+00 0.768E+00 -.262E-01 0.117E-01 0.147E-02
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0.265E+02 0.276E+02 -.121E+01 -.293E+02 -.320E+02 -.107E+01 0.269E+01 0.426E+01 0.240E+01 -.774E-02 0.272E-02 -.594E-02
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0.321E+01 -.368E+02 -.737E+02 -.297E+01 0.373E+02 0.790E+02 -.224E+00 -.564E+00 -.533E+01 -.137E-02 0.482E-03 0.112E-04
0.611E+02 -.170E+02 -.133E+00 -.659E+02 0.147E+02 -.973E+00 0.475E+01 0.231E+01 0.110E+01 -.208E-02 -.459E-03 -.685E-03
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0.354E+02 0.475E+02 0.135E+01 -.381E+02 -.489E+02 -.351E+00 0.263E+01 0.134E+01 -.989E+00 0.120E-02 -.654E-03 -.737E-02
0.463E+01 0.333E+01 0.550E+02 -.519E+01 -.150E+01 -.575E+02 0.543E+00 -.180E+01 0.250E+01 -.378E-03 -.377E-02 0.350E-03
0.309E+02 -.178E+00 -.322E+02 -.331E+02 0.216E+01 0.324E+02 0.232E+01 -.201E+01 -.206E+00 -.222E-01 0.796E-02 -.158E-01
0.159E+02 0.599E+02 -.260E+02 -.170E+02 -.628E+02 0.264E+02 0.111E+01 0.287E+01 -.386E+00 -.140E-01 -.133E-01 -.143E-01
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-.781E+02 0.583E+02 -.460E+02 0.838E+02 -.625E+02 0.475E+02 -.572E+01 0.420E+01 -.152E+01 0.437E-01 -.293E-01 0.698E-02
-.717E+02 0.123E+02 0.651E+02 0.768E+02 -.108E+02 -.698E+02 -.513E+01 -.154E+01 0.473E+01 -.106E-01 -.289E-02 0.591E-02
-.365E+02 0.840E+02 -.326E+02 0.384E+02 -.893E+02 0.369E+02 -.195E+01 0.534E+01 -.429E+01 -.526E-02 0.745E-02 -.108E-01
-----------------------------------------------------------------------------------------------
0.362E+02 -.557E+02 -.323E+02 0.291E-12 -.298E-12 0.803E-12 -.359E+02 0.556E+02 0.329E+02 -.160E+00 0.505E-01 -.538E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63144 10.51563 5.03502 -0.010180 0.004436 0.004174
8.19026 7.91193 4.30272 -0.002438 -0.001732 0.000551
4.28414 9.09130 3.55389 0.000048 0.003326 -0.002934
19.21329 12.81514 7.15520 0.101929 -0.032324 -0.023579
16.39044 11.67878 7.27574 0.276781 -0.141681 0.046748
17.67729 15.54182 7.15255 0.002836 0.000015 -0.002808
8.24953 9.77629 4.40837 -0.030298 -0.020266 -0.028289
5.23160 10.68519 3.82031 -0.006795 0.008170 -0.007209
10.98852 10.76343 5.54472 -0.030660 -0.065946 0.016027
13.62314 9.45460 5.51721 -0.275038 -0.216028 -0.282111
11.41690 8.41095 7.42152 -0.029903 0.046691 0.041061
18.05258 11.54106 6.45748 -0.140552 -0.016606 0.293512
19.10808 14.53835 6.47986 0.072015 0.034751 0.013956
18.90175 8.46585 6.38153 -0.017975 -0.029414 0.028474
16.95265 6.44228 5.32593 0.036634 -0.052768 0.032652
16.79948 7.35938 8.25314 -0.000773 0.024752 -0.047245
8.62629 10.43635 2.93993 -0.001399 -0.014025 -0.004074
9.44411 10.18467 5.47225 -0.032165 0.044901 0.020620
5.96597 11.20490 2.40639 -0.003021 0.007790 0.005064
4.16980 11.90660 4.22475 0.002445 -0.006618 0.006788
17.90325 11.69591 4.81568 -0.036713 -0.011745 0.048091
18.59123 10.02475 6.79814 0.105929 0.068828 -0.003236
18.97717 14.31678 4.82452 0.014105 -0.000300 -0.012986
20.53430 15.36479 6.71586 0.027591 0.070630 -0.023071
12.00890 9.49065 6.17653 0.173311 0.019238 -0.176759
10.54710 9.17310 8.70152 -0.011201 0.000738 0.011240
14.14381 11.09480 5.50447 -0.392637 0.086139 0.266920
17.53857 7.42749 6.65454 0.020375 0.024025 0.056816
17.86106 7.73638 9.55278 -0.078174 -0.029489 -0.026564
18.00057 5.18670 4.76326 0.043939 -0.018727 0.010932
6.28284 9.94347 5.91221 0.000787 0.003038 -0.003541
6.86699 11.53248 5.39733 0.001619 -0.005158 -0.005393
7.86125 10.84005 2.47909 -0.004216 0.001198 -0.006540
8.03524 7.45202 5.29026 -0.003295 -0.003879 -0.000751
9.14177 7.53103 3.90119 -0.004087 -0.001119 0.002174
7.38685 7.57055 3.63203 0.000871 0.001693 0.001724
3.48863 9.21543 2.80312 0.000079 0.003023 -0.001105
3.81788 8.73678 4.48678 -0.001087 0.004604 -0.001356
4.95584 8.29477 3.19980 -0.003075 -0.004597 -0.001311
5.40968 11.66437 1.75768 -0.004393 0.001270 0.001490
3.31826 11.65961 4.61572 -0.000662 -0.009906 0.002581
11.48080 11.15842 4.19933 -0.034987 -0.002901 -0.034890
10.96044 11.93629 6.46508 0.003696 0.020117 0.005367
14.38676 8.45026 6.33342 -0.004315 0.126354 -0.073300
13.72459 9.08331 4.06954 -0.108876 -0.166326 0.067298
10.47886 7.43264 6.81255 -0.066620 -0.088070 0.009144
12.60859 7.73377 8.00241 0.007807 -0.018285 0.013653
9.59921 9.50438 8.53142 0.030326 -0.002614 0.018781
11.02982 9.78353 9.35854 -0.031209 -0.016139 -0.022625
14.94937 11.34170 4.94373 0.211187 0.096517 -0.386267
14.25913 11.53054 6.42048 -0.277503 0.057042 -0.211599
19.05259 12.82945 8.24582 0.090799 0.018856 0.018138
20.22713 12.43492 6.97017 0.254927 0.095376 0.048832
18.28189 12.53079 4.46794 -0.027042 0.034985 -0.012187
16.34442 11.47887 8.35293 0.253327 0.179697 0.110637
15.85744 10.85352 6.80104 -0.163223 -0.091195 0.113975
15.88533 12.62613 7.03573 0.000872 -0.029967 0.095156
17.65420 16.55078 6.71180 0.004471 -0.008786 -0.001477
17.73820 15.65342 8.24666 0.006519 -0.001906 -0.003923
16.71444 15.06049 6.92522 -0.002089 -0.005248 -0.004557
19.21497 15.06548 4.25527 -0.002068 0.005639 -0.021232
20.54316 16.06363 7.38659 0.010272 0.031089 0.008064
19.24512 8.37116 4.93171 0.013112 -0.016653 -0.035598
20.07635 8.06515 7.20550 0.025907 -0.030550 0.008311
15.70085 5.80408 5.82037 -0.018571 -0.009866 0.004009
16.70777 7.30011 4.13630 -0.011841 0.031928 -0.042248
15.68752 8.35008 8.35717 0.036770 -0.021095 0.035080
16.28260 5.97222 8.42812 0.003460 -0.014037 0.009454
18.05140 8.70635 9.78083 0.016052 0.062208 0.019952
18.66705 7.15503 9.75403 0.093883 -0.049275 0.030224
18.74239 5.41146 4.10177 -0.049511 -0.018023 0.038206
18.28948 4.43167 5.38461 -0.026088 0.054197 -0.055112
-----------------------------------------------------------------------------------
total drift: 0.052818 -0.036226 0.040165
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0700051559 eV
energy without entropy= -383.1191674128 energy(sigma->0) = -383.08639257
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.505 0.013 2.192
5 0.675 1.521 0.018 2.214
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.317 1.947
9 0.678 0.961 0.266 1.906
10 0.681 0.989 0.239 1.908
11 0.680 0.985 0.237 1.902
12 0.667 0.972 0.344 1.983
13 0.672 0.962 0.320 1.954
14 0.674 0.967 0.276 1.917
15 0.679 0.981 0.236 1.896
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.980 0.004 4.218
23 1.242 2.953 0.010 4.205
24 1.245 2.945 0.010 4.201
25 0.974 2.196 0.006 3.176
26 0.963 2.233 0.014 3.210
27 0.974 2.232 0.015 3.222
28 0.974 2.195 0.006 3.175
29 0.962 2.247 0.014 3.223
30 0.964 2.230 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.162 0.004 0.000 0.167
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.162
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.164 0.002 0.000 0.166
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.83 3.05 92.01
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 735.163
User time (sec): 647.843
System time (sec): 87.320
Elapsed time (sec): 737.499
Maximum memory used (kb): 1317856.
Average memory used (kb): N/A
Minor page faults: 424337
Major page faults: 0
Voluntary context switches: 14987