iterations/neb0_image08_iter23_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:00:23
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 0.547 0.584 0.486- 56 1.09 55 1.10 57 1.10 12 1.85
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 1.72 25 1.75
12 0.602 0.577 0.431- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.637 0.727 0.432- 24 1.66 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 1.73
15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.76
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 1.66
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 1.72
27 0.471 0.555 0.366- 50 1.02 51 1.02 10 1.72
28 0.585 0.371 0.444- 14 1.73 15 1.76 16 1.76
29 0.595 0.387 0.637- 70 1.01 69 1.02 16 1.72
30 0.600 0.259 0.317- 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 0.458 0.454 0.271- 10 1.50
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.534- 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 1.02
51 0.475 0.577 0.427- 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 0.542 0.454- 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 0.641 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 1.02
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)
0.221083850 0.525777870 0.335729900
0.273045860 0.395590510 0.286910210
0.142841600 0.454558870 0.236986550
0.640497640 0.640805070 0.476943000
0.546670740 0.584041580 0.485509040
0.589208630 0.777096960 0.476772950
0.275019410 0.488804550 0.293949330
0.174426460 0.534252820 0.254742560
0.366309240 0.538159670 0.369699200
0.453972080 0.472590880 0.367596210
0.380579330 0.420532930 0.494879950
0.601833740 0.577114100 0.430633610
0.636917130 0.726946080 0.431926750
0.630019660 0.423264510 0.425376120
0.565060480 0.322088480 0.355002560
0.559936230 0.367971490 0.550115420
0.287575950 0.521793760 0.196050870
0.314831480 0.509246970 0.364876670
0.198904780 0.560249690 0.160491410
0.139032350 0.595312040 0.281717780
0.596685550 0.584812270 0.321091790
0.619701390 0.501251680 0.453136440
0.632543690 0.715837500 0.321562670
0.684443950 0.768271990 0.447656650
0.400308030 0.474501300 0.411796880
0.351595340 0.458650050 0.580192290
0.470988500 0.554869440 0.366307370
0.584586850 0.371396340 0.443615410
0.595327490 0.386815850 0.636764310
0.599984340 0.259322250 0.317473010
0.209465620 0.497167340 0.394202960
0.228940130 0.576617220 0.359876290
0.262078830 0.541996640 0.165324890
0.267877610 0.372589230 0.352741380
0.304761520 0.376539090 0.260144230
0.246265310 0.378522600 0.242198180
0.116324680 0.460768510 0.186933480
0.127298660 0.436835540 0.299180360
0.165229870 0.414729630 0.213380910
0.180355800 0.583214520 0.117238110
0.110644230 0.582965020 0.307780780
0.382718830 0.557911830 0.280009930
0.365388990 0.596808530 0.431067410
0.479591940 0.422623920 0.422201810
0.457501160 0.454006640 0.271224300
0.349325770 0.371606690 0.454235460
0.420327490 0.386680390 0.533544700
0.320016370 0.475210410 0.568823380
0.367689120 0.489167510 0.623956870
0.498208250 0.567014490 0.329520870
0.474710620 0.576608130 0.427357140
0.635060820 0.641473890 0.549638340
0.674291470 0.621800460 0.464632830
0.609340460 0.626541960 0.297807710
0.544940260 0.574078050 0.557299820
0.529169740 0.542477950 0.453921110
0.529567750 0.631246950 0.469124450
0.588437070 0.827542540 0.447389720
0.591236360 0.782678770 0.549715470
0.557109950 0.753035190 0.461621500
0.640460570 0.753277880 0.283616380
0.684736480 0.803195100 0.492374880
0.641467620 0.418566710 0.328715620
0.669181840 0.403265640 0.480317560
0.523326010 0.290214860 0.387969640
0.556886650 0.365017880 0.275699200
0.522895160 0.417506320 0.557156960
0.542716460 0.298609150 0.561825320
0.601677100 0.435343540 0.652010850
0.622222770 0.357739220 0.650233030
0.624697610 0.270577780 0.273402100
0.609603130 0.221601720 0.358885270
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)
0.22108385 0.52577787 0.33572990
0.27304586 0.39559051 0.28691021
0.14284160 0.45455887 0.23698655
0.64049764 0.64080507 0.47694300
0.54667074 0.58404158 0.48550904
0.58920863 0.77709696 0.47677295
0.27501941 0.48880455 0.29394933
0.17442646 0.53425282 0.25474256
0.36630924 0.53815967 0.36969920
0.45397208 0.47259088 0.36759621
0.38057933 0.42053293 0.49487995
0.60183374 0.57711410 0.43063361
0.63691713 0.72694608 0.43192675
0.63001966 0.42326451 0.42537612
0.56506048 0.32208848 0.35500256
0.55993623 0.36797149 0.55011542
0.28757595 0.52179376 0.19605087
0.31483148 0.50924697 0.36487667
0.19890478 0.56024969 0.16049141
0.13903235 0.59531204 0.28171778
0.59668555 0.58481227 0.32109179
0.61970139 0.50125168 0.45313644
0.63254369 0.71583750 0.32156267
0.68444395 0.76827199 0.44765665
0.40030803 0.47450130 0.41179688
0.35159534 0.45865005 0.58019229
0.47098850 0.55486944 0.36630737
0.58458685 0.37139634 0.44361541
0.59532749 0.38681585 0.63676431
0.59998434 0.25932225 0.31747301
0.20946562 0.49716734 0.39420296
0.22894013 0.57661722 0.35987629
0.26207883 0.54199664 0.16532489
0.26787761 0.37258923 0.35274138
0.30476152 0.37653909 0.26014423
0.24626531 0.37852260 0.24219818
0.11632468 0.46076851 0.18693348
0.12729866 0.43683554 0.29918036
0.16522987 0.41472963 0.21338091
0.18035580 0.58321452 0.11723811
0.11064423 0.58296502 0.30778078
0.38271883 0.55791183 0.28000993
0.36538899 0.59680853 0.43106741
0.47959194 0.42262392 0.42220181
0.45750116 0.45400664 0.27122430
0.34932577 0.37160669 0.45423546
0.42032749 0.38668039 0.53354470
0.32001637 0.47521041 0.56882338
0.36768912 0.48916751 0.62395687
0.49820825 0.56701449 0.32952087
0.47471062 0.57660813 0.42735714
0.63506082 0.64147389 0.54963834
0.67429147 0.62180046 0.46463283
0.60934046 0.62654196 0.29780771
0.54494026 0.57407805 0.55729982
0.52916974 0.54247795 0.45392111
0.52956775 0.63124695 0.46912445
0.58843707 0.82754254 0.44738972
0.59123636 0.78267877 0.54971547
0.55710995 0.75303519 0.46162150
0.64046057 0.75327788 0.28361638
0.68473648 0.80319510 0.49237488
0.64146762 0.41856671 0.32871562
0.66918184 0.40326564 0.48031756
0.52332601 0.29021486 0.38796964
0.55688665 0.36501788 0.27569920
0.52289516 0.41750632 0.55715696
0.54271646 0.29860915 0.56182532
0.60167710 0.43534354 0.65201085
0.62222277 0.35773922 0.65023303
0.62469761 0.27057778 0.27340210
0.60960313 0.22160172 0.35888527
position of ions in cartesian coordinates (Angst):
6.63251550 10.51555740 5.03594850
8.19137580 7.91181020 4.30365315
4.28524800 9.09117740 3.55479825
19.21492920 12.81610140 7.15414500
16.40012220 11.68083160 7.28263560
17.67625890 15.54193920 7.15159425
8.25058230 9.77609100 4.40923995
5.23279380 10.68505640 3.82113840
10.98927720 10.76319340 5.54548800
13.61916240 9.45181760 5.51394315
11.41737990 8.41065860 7.42319925
18.05501220 11.54228200 6.45950415
19.10751390 14.53892160 6.47890125
18.90058980 8.46529020 6.38064180
16.95181440 6.44176960 5.32503840
16.79808690 7.35942980 8.25173130
8.62727850 10.43587520 2.94076305
9.44494440 10.18493940 5.47315005
5.96714340 11.20499380 2.40737115
4.17097050 11.90624080 4.22576670
17.90056650 11.69624540 4.81637685
18.59104170 10.02503360 6.79704660
18.97631070 14.31675000 4.82344005
20.53331850 15.36543980 6.71484975
12.00924090 9.49002600 6.17695320
10.54786020 9.17300100 8.70288435
14.12965500 11.09738880 5.49461055
17.53760550 7.42792680 6.65423115
17.85982470 7.73631700 9.55146465
17.99953020 5.18644500 4.76209515
6.28396860 9.94334680 5.91304440
6.86820390 11.53234440 5.39814435
7.86236490 10.83993280 2.47987335
8.03632830 7.45178460 5.29112070
9.14284560 7.53078180 3.90216345
7.38795930 7.57045200 3.63297270
3.48974040 9.21537020 2.80400220
3.81895980 8.73671080 4.48770540
4.95689610 8.29459260 3.20071365
5.41067400 11.66429040 1.75857165
3.31932690 11.65930040 4.61671170
11.48156490 11.15823660 4.20014895
10.96166970 11.93617060 6.46601115
14.38775820 8.45247840 6.33302715
13.72503480 9.08013280 4.06836450
10.47977310 7.43213380 6.81353190
12.60982470 7.73360780 8.00317050
9.60049110 9.50420820 8.53235070
11.03067360 9.78335020 9.35935305
14.94624750 11.34028980 4.94281305
14.24131860 11.53216260 6.41035710
19.05182460 12.82947780 8.24457510
20.22874410 12.43600920 6.96949245
18.28021380 12.53083920 4.46711565
16.34820780 11.48156100 8.35949730
15.87509220 10.84955900 6.80881665
15.88703250 12.62493900 7.03686675
17.65311210 16.55085080 6.71084580
17.73709080 15.65357540 8.24573205
16.71329850 15.06070380 6.92432250
19.21381710 15.06555760 4.25424570
20.54209440 16.06390200 7.38562320
19.24402860 8.37133420 4.93073430
20.07545520 8.06531280 7.20476340
15.69978030 5.80429720 5.81954460
16.70659950 7.30035760 4.13548800
15.68685480 8.35012640 8.35735440
16.28149380 5.97218300 8.42737980
18.05031300 8.70687080 9.78016275
18.66668310 7.15478440 9.75349545
18.74092830 5.41155560 4.10103150
18.28809390 4.43203440 5.38327905
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 1431 (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) : 0.1452548E+04 (-0.4425422E+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 = 15334.78431089
-Hartree energ DENC = -20848.17948387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60250995
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03291951
eigenvalues EBANDS = -1104.47669647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.54767318 eV
energy without entropy = 1452.58059269 energy(sigma->0) = 1452.55864635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222732E+04 (-0.1147363E+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 = 15334.78431089
-Hartree energ DENC = -20848.17948387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60250995
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05525503
eigenvalues EBANDS = -2327.29683886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.81570533 eV
energy without entropy = 229.76045030 energy(sigma->0) = 229.79728699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5903109E+03 (-0.5867633E+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 = 15334.78431089
-Hartree energ DENC = -20848.17948387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60250995
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03089900
eigenvalues EBANDS = -2917.58342812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.49523996 eV
energy without entropy = -360.52613896 energy(sigma->0) = -360.50553963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7229212E+02 (-0.7200739E+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 = 15334.78431089
-Hartree energ DENC = -20848.17948387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60250995
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03731172
eigenvalues EBANDS = -2989.88196366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.78736278 eV
energy without entropy = -432.82467450 energy(sigma->0) = -432.79980002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1643374E+01 (-0.1640622E+01)
number of electron 184.0000041 magnetization
augmentation part 8.2804618 magnetization
Broyden mixing:
rms(total) = 0.42675E+01 rms(broyden)= 0.42651E+01
rms(prec ) = 0.44270E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -20848.17948387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.60250995
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03776145
eigenvalues EBANDS = -2991.52578758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.43073698 eV
energy without entropy = -434.46849843 energy(sigma->0) = -434.44332413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4580847E+02 (-0.1473921E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3900121 magnetization
Broyden mixing:
rms(total) = 0.20848E+01 rms(broyden)= 0.20841E+01
rms(prec ) = 0.21229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21276.08161155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.80727437
PAW double counting = 10146.17293291 -10000.68604634
entropy T*S EENTRO = 0.03574584
eigenvalues EBANDS = -2537.89658287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.62227114 eV
energy without entropy = -388.65801698 energy(sigma->0) = -388.63418642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3455240E+01 (-0.1309261E+01)
number of electron 184.0000032 magnetization
augmentation part 6.0994291 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
1.2906 1.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21419.48038218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.98445226
PAW double counting = 15091.12661015 -14946.37360666
entropy T*S EENTRO = 0.01869557
eigenvalues EBANDS = -2398.46881652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.16703088 eV
energy without entropy = -385.18572645 energy(sigma->0) = -385.17326274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1463202E+01 (-0.1823124E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1927084 magnetization
Broyden mixing:
rms(total) = 0.42944E+00 rms(broyden)= 0.42938E+00
rms(prec ) = 0.44921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.2683 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21493.78698391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.94772063
PAW double counting = 17338.33415750 -17193.79742127
entropy T*S EENTRO = 0.05105044
eigenvalues EBANDS = -2326.47836883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70382894 eV
energy without entropy = -383.75487938 energy(sigma->0) = -383.72084575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5266295E+00 (-0.1460524E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1693977 magnetization
Broyden mixing:
rms(total) = 0.10942E+00 rms(broyden)= 0.10928E+00
rms(prec ) = 0.12926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
2.3298 1.0658 1.0658 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21577.85491196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03410804
PAW double counting = 19004.62418604 -18860.38942550
entropy T*S EENTRO = 0.02705224
eigenvalues EBANDS = -2245.64422474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17719940 eV
energy without entropy = -383.20425164 energy(sigma->0) = -383.18621681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6847248E-01 (-0.1242241E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1571983 magnetization
Broyden mixing:
rms(total) = 0.83733E-01 rms(broyden)= 0.83709E-01
rms(prec ) = 0.10039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
2.2652 1.2899 0.8870 1.0287 1.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21597.70836372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60938664
PAW double counting = 19111.82194001 -18967.57148893
entropy T*S EENTRO = 0.03124053
eigenvalues EBANDS = -2226.31745793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10872692 eV
energy without entropy = -383.13996744 energy(sigma->0) = -383.11914043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4096110E-01 (-0.9123659E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1548784 magnetization
Broyden mixing:
rms(total) = 0.62439E-01 rms(broyden)= 0.62370E-01
rms(prec ) = 0.78829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
2.2232 1.4698 1.1470 1.1470 0.8983 0.6432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21614.10438528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84642864
PAW double counting = 19090.46091173 -18946.14094345
entropy T*S EENTRO = 0.04542783
eigenvalues EBANDS = -2210.20122177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06776582 eV
energy without entropy = -383.11319365 energy(sigma->0) = -383.08290843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1049297E-01 (-0.1368610E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1538517 magnetization
Broyden mixing:
rms(total) = 0.81780E-01 rms(broyden)= 0.81584E-01
rms(prec ) = 0.94067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
2.1089 2.1089 1.0687 1.0687 0.8237 0.8237 0.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21625.85375649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04683272
PAW double counting = 19085.88722241 -18941.53639875
entropy T*S EENTRO = 0.04456500
eigenvalues EBANDS = -2198.67175422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05727285 eV
energy without entropy = -383.10183784 energy(sigma->0) = -383.07212785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1700080E-01 (-0.7036587E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1540346 magnetization
Broyden mixing:
rms(total) = 0.36004E-01 rms(broyden)= 0.35841E-01
rms(prec ) = 0.48475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
2.3492 2.3492 1.1259 1.1259 0.8952 0.6389 0.6389 0.4838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21636.26814271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21753949
PAW double counting = 19078.79039917 -18934.41658270
entropy T*S EENTRO = 0.04606680
eigenvalues EBANDS = -2188.43556860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04027205 eV
energy without entropy = -383.08633886 energy(sigma->0) = -383.05562765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3321412E-03 (-0.1128254E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1495052 magnetization
Broyden mixing:
rms(total) = 0.71954E-01 rms(broyden)= 0.71825E-01
rms(prec ) = 0.82053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
2.6241 2.6241 1.1373 1.1373 0.9477 0.9415 0.9415 0.4399 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21648.28175470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40883598
PAW double counting = 19076.03488897 -18931.63910092
entropy T*S EENTRO = 0.04705607
eigenvalues EBANDS = -2176.63588179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03993991 eV
energy without entropy = -383.08699598 energy(sigma->0) = -383.05562527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5434010E-02 (-0.7128418E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1485316 magnetization
Broyden mixing:
rms(total) = 0.33241E-01 rms(broyden)= 0.33011E-01
rms(prec ) = 0.39768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
2.7242 2.7242 1.1652 1.1652 1.0316 1.0316 0.9311 0.5341 0.5341 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21661.89070961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59530168
PAW double counting = 19064.89751965 -18920.48242953
entropy T*S EENTRO = 0.04809498
eigenvalues EBANDS = -2163.22829956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03450590 eV
energy without entropy = -383.08260088 energy(sigma->0) = -383.05053756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4880211E-02 (-0.1373777E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1486328 magnetization
Broyden mixing:
rms(total) = 0.16543E-01 rms(broyden)= 0.16444E-01
rms(prec ) = 0.22066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
2.9122 2.6895 1.1872 1.1872 0.9482 0.9482 0.9692 0.9692 0.5502 0.5502
0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21668.19548087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64802582
PAW double counting = 19054.79032248 -18910.36820649
entropy T*S EENTRO = 0.05023449
eigenvalues EBANDS = -2156.99029803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03938611 eV
energy without entropy = -383.08962060 energy(sigma->0) = -383.05613094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5918478E-02 (-0.2122901E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1478056 magnetization
Broyden mixing:
rms(total) = 0.12855E-01 rms(broyden)= 0.12844E-01
rms(prec ) = 0.17759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
3.2149 2.6957 1.4823 1.4823 1.0125 1.0125 1.0443 1.0443 0.7954 0.5504
0.5504 0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21673.07909141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68266690
PAW double counting = 19042.53826664 -18898.11206296
entropy T*S EENTRO = 0.05184681
eigenvalues EBANDS = -2152.15294705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04530459 eV
energy without entropy = -383.09715140 energy(sigma->0) = -383.06258686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.1174158E-01 (-0.6199586E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1473449 magnetization
Broyden mixing:
rms(total) = 0.29408E-01 rms(broyden)= 0.29343E-01
rms(prec ) = 0.32250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
3.7418 2.5290 1.4574 1.4574 1.0341 1.0341 1.0082 1.0082 0.9260 0.5623
0.5623 0.3254 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21680.51497942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72588886
PAW double counting = 19031.69192491 -18887.26042816
entropy T*S EENTRO = 0.05031058
eigenvalues EBANDS = -2144.77577943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05704617 eV
energy without entropy = -383.10735675 energy(sigma->0) = -383.07381636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8594500E-03 (-0.2872652E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1480256 magnetization
Broyden mixing:
rms(total) = 0.23414E-01 rms(broyden)= 0.23397E-01
rms(prec ) = 0.26173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
3.8044 2.4980 1.5262 1.5262 0.9904 0.9904 1.0734 1.0734 0.8774 0.5919
0.5919 0.3200 0.4240 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21682.82419251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74664691
PAW double counting = 19029.69094341 -18885.25610270
entropy T*S EENTRO = 0.05053420
eigenvalues EBANDS = -2142.49175141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05790562 eV
energy without entropy = -383.10843981 energy(sigma->0) = -383.07475035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2643861E-02 (-0.9570130E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1479310 magnetization
Broyden mixing:
rms(total) = 0.14592E-01 rms(broyden)= 0.14581E-01
rms(prec ) = 0.16797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
4.7358 2.5101 2.1877 1.3118 1.0979 1.0979 1.0814 1.0814 0.8641 0.8641
0.5515 0.5515 0.5606 0.5606 0.3193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21684.01008109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75378563
PAW double counting = 19032.36848639 -18887.93443151
entropy T*S EENTRO = 0.05105194
eigenvalues EBANDS = -2141.31537733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06054948 eV
energy without entropy = -383.11160142 energy(sigma->0) = -383.07756679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7753272E-02 (-0.1754583E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1473997 magnetization
Broyden mixing:
rms(total) = 0.10686E-01 rms(broyden)= 0.10650E-01
rms(prec ) = 0.11787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
5.5077 2.6473 2.3320 1.2565 1.2565 1.0357 1.0357 1.2238 1.0489 1.0489
0.7529 0.3193 0.5547 0.5547 0.4939 0.4939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21688.12195672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77145220
PAW double counting = 19032.88337151 -18888.44866690
entropy T*S EENTRO = 0.05105583
eigenvalues EBANDS = -2137.22957515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06830275 eV
energy without entropy = -383.11935858 energy(sigma->0) = -383.08532136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4575524E-02 (-0.6715279E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1475140 magnetization
Broyden mixing:
rms(total) = 0.50640E-02 rms(broyden)= 0.50497E-02
rms(prec ) = 0.59618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
5.7629 2.5457 2.5457 1.4022 1.4022 1.1615 1.1615 1.0792 1.0792 0.8955
0.8955 0.7583 0.5469 0.5469 0.5180 0.5180 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21689.73972894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77176772
PAW double counting = 19031.72743709 -18887.29234269
entropy T*S EENTRO = 0.05118672
eigenvalues EBANDS = -2135.61721466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07287827 eV
energy without entropy = -383.12406499 energy(sigma->0) = -383.08994051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3367145E-02 (-0.2609427E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1473373 magnetization
Broyden mixing:
rms(total) = 0.35222E-02 rms(broyden)= 0.35119E-02
rms(prec ) = 0.41506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
6.4599 2.9361 2.3960 1.7759 1.7759 1.0751 1.0751 1.0896 1.0896 0.9950
0.9950 0.9929 0.7124 0.3192 0.5434 0.5434 0.5160 0.5160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21690.32346445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77091605
PAW double counting = 19033.71230634 -18889.27742425
entropy T*S EENTRO = 0.05123659
eigenvalues EBANDS = -2135.03583218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07624542 eV
energy without entropy = -383.12748201 energy(sigma->0) = -383.09332428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.3681238E-02 (-0.3135911E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1474167 magnetization
Broyden mixing:
rms(total) = 0.35985E-02 rms(broyden)= 0.35828E-02
rms(prec ) = 0.40864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
7.1037 3.2996 2.1741 2.1741 1.4287 1.4287 1.0671 1.0671 1.1541 1.1541
0.9212 0.9212 0.8334 0.8334 0.3192 0.5458 0.5458 0.5155 0.5155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.12838240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76602291
PAW double counting = 19034.99041277 -18890.55528118
entropy T*S EENTRO = 0.05159465
eigenvalues EBANDS = -2134.23030990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07992666 eV
energy without entropy = -383.13152131 energy(sigma->0) = -383.09712487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2118020E-02 (-0.1183070E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1473473 magnetization
Broyden mixing:
rms(total) = 0.39029E-02 rms(broyden)= 0.39009E-02
rms(prec ) = 0.43359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
7.3498 3.4728 2.2432 2.2432 1.5895 1.5895 1.0725 1.0725 1.1964 1.1964
0.8493 0.8493 0.9160 0.9160 0.7130 0.3192 0.5457 0.5457 0.5144 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.49011102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76322709
PAW double counting = 19036.32940318 -18891.89404490
entropy T*S EENTRO = 0.05158020
eigenvalues EBANDS = -2133.86811572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08204468 eV
energy without entropy = -383.13362488 energy(sigma->0) = -383.09923808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8686876E-03 (-0.5295378E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1473543 magnetization
Broyden mixing:
rms(total) = 0.19701E-02 rms(broyden)= 0.19654E-02
rms(prec ) = 0.22526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
7.6414 3.8168 2.3251 2.0269 2.0269 1.5366 1.5366 1.2950 1.0210 1.0210
0.8859 0.8859 0.9828 0.9828 0.8214 0.7393 0.3192 0.5460 0.5460 0.5149
0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.59814965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76172552
PAW double counting = 19036.77081794 -18892.33542155
entropy T*S EENTRO = 0.05151625
eigenvalues EBANDS = -2133.75941838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08291336 eV
energy without entropy = -383.13442962 energy(sigma->0) = -383.10008545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6414194E-03 (-0.6018942E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1472981 magnetization
Broyden mixing:
rms(total) = 0.84469E-03 rms(broyden)= 0.83229E-03
rms(prec ) = 0.94651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
7.8942 4.1599 2.3295 2.3295 1.8485 1.8485 1.4000 1.4000 1.0268 1.0268
0.9254 0.9254 0.9898 0.9898 0.8360 0.8360 0.7246 0.3192 0.5460 0.5460
0.5150 0.5150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.66690539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76023558
PAW double counting = 19037.00897238 -18892.57366444
entropy T*S EENTRO = 0.05134306
eigenvalues EBANDS = -2133.68955246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08355478 eV
energy without entropy = -383.13489784 energy(sigma->0) = -383.10066914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3591715E-03 (-0.1284542E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1472842 magnetization
Broyden mixing:
rms(total) = 0.91068E-03 rms(broyden)= 0.90829E-03
rms(prec ) = 0.10146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
8.1912 4.5107 2.4858 2.4858 2.0673 2.0673 1.2837 1.2837 1.0097 1.0097
1.1085 1.1085 0.9485 0.9485 0.9403 0.8357 0.8357 0.6988 0.3192 0.5460
0.5460 0.5149 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.68519456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75930461
PAW double counting = 19037.10977842 -18892.67435849
entropy T*S EENTRO = 0.05132404
eigenvalues EBANDS = -2133.67078446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08391395 eV
energy without entropy = -383.13523800 energy(sigma->0) = -383.10102197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1984554E-03 (-0.7287977E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1472823 magnetization
Broyden mixing:
rms(total) = 0.70514E-03 rms(broyden)= 0.70494E-03
rms(prec ) = 0.79306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6072
8.2881 4.9983 2.5034 2.5034 2.1894 2.1894 1.3755 1.3755 1.0385 1.0385
1.2613 0.9439 0.9439 1.0242 1.0242 0.9183 0.9183 0.8898 0.7080 0.3192
0.5460 0.5460 0.5149 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.70144816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75897688
PAW double counting = 19037.00983486 -18892.57434698
entropy T*S EENTRO = 0.05131658
eigenvalues EBANDS = -2133.65446209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08411241 eV
energy without entropy = -383.13542899 energy(sigma->0) = -383.10121794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1458104E-03 (-0.7457221E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1472794 magnetization
Broyden mixing:
rms(total) = 0.27219E-03 rms(broyden)= 0.26862E-03
rms(prec ) = 0.30895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
8.5508 5.6342 2.7063 2.7063 2.0261 2.0261 2.1498 1.3021 1.3021 1.0389
1.0389 1.1409 1.1409 0.9254 0.9254 1.0307 0.8737 0.8737 0.8137 0.7090
0.3192 0.5460 0.5460 0.5149 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.70758673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75894357
PAW double counting = 19036.88454502 -18892.44916332
entropy T*S EENTRO = 0.05135280
eigenvalues EBANDS = -2133.64836605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08425822 eV
energy without entropy = -383.13561102 energy(sigma->0) = -383.10137582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7278024E-04 (-0.3420469E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1472759 magnetization
Broyden mixing:
rms(total) = 0.23473E-03 rms(broyden)= 0.23446E-03
rms(prec ) = 0.26007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
8.5007 5.8341 2.9611 2.5629 2.1558 2.1558 1.7815 1.2799 1.2799 1.0412
1.0412 1.1434 1.1434 0.9451 0.9451 1.0033 1.0033 0.8656 0.8656 0.8109
0.7137 0.3192 0.5460 0.5460 0.5149 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.72406251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75903380
PAW double counting = 19036.72197332 -18892.28662393
entropy T*S EENTRO = 0.05135523
eigenvalues EBANDS = -2133.63202340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08433100 eV
energy without entropy = -383.13568623 energy(sigma->0) = -383.10144941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1592930E-04 (-0.1098809E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1472720 magnetization
Broyden mixing:
rms(total) = 0.85567E-04 rms(broyden)= 0.85017E-04
rms(prec ) = 0.10580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6463
8.4812 6.1426 3.0327 2.5346 2.1940 2.1940 1.8561 1.5194 1.3274 1.3274
1.0508 1.0508 1.1009 1.1009 0.9260 0.9260 0.3192 0.5460 0.5460 0.5149
0.5149 0.9191 0.9191 0.9754 0.8914 0.8294 0.7098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.72478099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75897203
PAW double counting = 19036.70229664 -18892.26693374
entropy T*S EENTRO = 0.05135720
eigenvalues EBANDS = -2133.63127456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08434693 eV
energy without entropy = -383.13570413 energy(sigma->0) = -383.10146600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2491145E-04 (-0.1118563E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1472851 magnetization
Broyden mixing:
rms(total) = 0.12988E-03 rms(broyden)= 0.12956E-03
rms(prec ) = 0.14636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6730
8.6388 6.3305 3.4856 2.1622 2.1622 2.4305 2.3602 1.4133 1.4133 1.4717
1.0457 1.0457 1.0860 1.0860 1.1337 1.1337 0.9151 0.9151 0.3192 0.5460
0.5460 0.5149 0.5149 0.9048 0.9048 0.8255 0.8255 0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.73005416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75895795
PAW double counting = 19036.64976791 -18892.21441813
entropy T*S EENTRO = 0.05136955
eigenvalues EBANDS = -2133.62601145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08437184 eV
energy without entropy = -383.13574139 energy(sigma->0) = -383.10149503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1258129E-04 (-0.5790240E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1472847 magnetization
Broyden mixing:
rms(total) = 0.87879E-04 rms(broyden)= 0.87704E-04
rms(prec ) = 0.96605E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6983
8.7203 6.4937 3.8747 2.5143 2.5143 2.3909 2.0090 2.0090 1.3272 1.3272
1.0501 1.0501 1.1436 1.1436 1.1697 1.1697 0.9076 0.9076 0.3192 0.5460
0.5460 0.5149 0.5149 0.8889 0.8889 0.9035 0.8472 0.8472 0.7111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.73730022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75901198
PAW double counting = 19036.62457694 -18892.18922664
entropy T*S EENTRO = 0.05136102
eigenvalues EBANDS = -2133.61882399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08438442 eV
energy without entropy = -383.13574544 energy(sigma->0) = -383.10150476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7946950E-05 (-0.3478549E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1472847 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15334.78431089
-Hartree energ DENC = -21691.74151814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75906299
PAW double counting = 19036.63330549 -18892.19795325
entropy T*S EENTRO = 0.05136229
eigenvalues EBANDS = -2133.61466823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08439237 eV
energy without entropy = -383.13575466 energy(sigma->0) = -383.10151313
--------------------------------------------------------------------------------------------------------
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 -57.5496 2 -57.3894 3 -57.9424 4 -57.6488 5 -57.5021
6 -58.0598 7 -93.0207 8 -93.4925 9 -92.9940 10 -92.7427
11 -92.7304 12 -93.1807 13 -93.6091 14 -93.1390 15 -92.8012
16 -92.7611 17 -79.3274 18 -79.6597 19 -80.4031 20 -80.2153
21 -79.6614 22 -79.8500 23 -80.5431 24 -80.3112 25 -71.9444
26 -72.1932 27 -72.1868 28 -71.9228 29 -72.1352 30 -72.2928
31 -41.6692 32 -41.5744 33 -43.3755 34 -41.1855 35 -41.1400
36 -41.2462 37 -41.7400 38 -41.7753 39 -41.7084 40 -44.7259
41 -44.6618 42 -39.6955 43 -39.7148 44 -39.7670 45 -39.6714
46 -39.7044 47 -39.7920 48 -42.8886 49 -42.9074 50 -42.9064
51 -42.9195 52 -41.8342 53 -41.7696 54 -43.6630 55 -41.4601
56 -41.5230 57 -41.5684 58 -41.8494 59 -41.8749 60 -41.8232
61 -44.8639 62 -44.7615 63 -39.9408 64 -39.8454 65 -39.8321
66 -39.8279 67 -39.7044 68 -39.7850 69 -42.9146 70 -42.9191
71 -42.9942 72 -43.0087
E-fermi : -5.1606 XC(G=0): -1.0187 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1048 2.00000
2 -24.9770 2.00000
3 -24.5518 2.00000
4 -24.4200 2.00000
5 -24.2566 2.00000
6 -24.0243 2.00000
7 -23.7321 2.00000
8 -23.4901 2.00000
9 -20.6325 2.00000
10 -20.4883 2.00000
11 -20.3326 2.00000
12 -20.3130 2.00000
13 -19.5354 2.00000
14 -19.5216 2.00000
15 -17.3743 2.00000
16 -17.1992 2.00000
17 -16.9069 2.00000
18 -16.6678 2.00000
19 -16.4928 2.00000
20 -16.2417 2.00000
21 -13.7590 2.00000
22 -13.5619 2.00000
23 -13.4136 2.00000
24 -13.1922 2.00000
25 -12.8016 2.00000
26 -12.7476 2.00000
27 -12.6002 2.00000
28 -12.4818 2.00000
29 -12.3030 2.00000
30 -12.0853 2.00000
31 -11.7492 2.00000
32 -11.5721 2.00000
33 -11.4077 2.00000
34 -11.3173 2.00000
35 -11.3162 2.00000
36 -11.2331 2.00000
37 -10.5860 2.00000
38 -10.5158 2.00000
39 -10.3157 2.00000
40 -10.1545 2.00000
41 -10.0906 2.00000
42 -9.9047 2.00000
43 -9.8912 2.00000
44 -9.7571 2.00000
45 -9.7090 2.00000
46 -9.6735 2.00000
47 -9.5972 2.00000
48 -9.5260 2.00000
49 -9.4661 2.00000
50 -9.4106 2.00000
51 -9.3516 2.00000
52 -9.2577 2.00000
53 -9.1469 2.00000
54 -9.0563 2.00000
55 -9.0497 2.00000
56 -8.8868 2.00000
57 -8.8687 2.00000
58 -8.6851 2.00000
59 -8.6428 2.00000
60 -8.6062 2.00000
61 -8.5059 2.00000
62 -8.4230 2.00000
63 -8.1997 2.00000
64 -8.1637 2.00000
65 -8.1599 2.00000
66 -8.0298 2.00000
67 -7.9150 2.00000
68 -7.8794 2.00000
69 -7.8412 2.00000
70 -7.7586 2.00000
71 -7.5420 2.00000
72 -7.4899 2.00000
73 -7.4431 2.00000
74 -7.3276 2.00000
75 -7.2270 2.00000
76 -7.1352 2.00000
77 -7.0360 2.00000
78 -6.9924 2.00000
79 -6.9184 2.00000
80 -6.8494 2.00000
81 -6.8130 2.00000
82 -6.7131 2.00000
83 -6.6832 2.00000
84 -6.5100 2.00000
85 -6.1316 2.00000
86 -6.0533 2.00000
87 -5.8936 2.00000
88 -5.8394 2.00002
89 -5.3879 2.06821
90 -5.3685 2.05748
91 -5.3261 1.99352
92 -5.2902 1.88077
93 -0.8406 -0.00000
94 -0.7424 -0.00000
95 -0.3975 -0.00000
96 -0.2736 -0.00000
97 -0.1856 -0.00000
98 -0.1125 -0.00000
99 -0.0252 -0.00000
100 0.0235 -0.00000
101 0.1692 0.00000
102 0.2497 0.00000
103 0.2725 0.00000
104 0.3477 0.00000
105 0.3869 0.00000
106 0.4211 0.00000
107 0.5211 0.00000
108 0.5673 0.00000
109 0.5893 0.00000
110 0.6276 0.00000
111 0.6768 0.00000
112 0.6788 0.00000
113 0.7039 0.00000
114 0.7226 0.00000
115 0.7650 0.00000
116 0.8023 0.00000
117 0.8127 0.00000
118 0.8367 0.00000
119 0.8542 0.00000
120 0.8844 0.00000
121 0.9118 0.00000
122 0.9350 0.00000
123 0.9769 0.00000
124 1.0625 0.00000
125 1.0782 0.00000
126 1.0907 0.00000
127 1.1192 0.00000
128 1.1462 0.00000
129 1.1587 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.243 -3.068 0.100 0.201 -0.040 0.015 0.031 -0.006
-3.068 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
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4814.34238 4658.95034 5861.47889 717.78934 -478.10991 1217.53002
Hartree 6767.59073 6787.57389 8136.58062 623.55134 -406.34688 1173.72434
E(xc) -724.18088 -724.67538 -724.44443 0.22330 -0.30002 -0.00380
Local -13571.06381-13435.54048-15968.62517 -1335.73213 863.17447 -2394.64286
n-local -65.78303 -61.84846 -63.95275 -0.48979 -0.15439 -1.87732
augment 10.86324 10.11213 10.03496 -0.32443 1.42584 -0.00338
Kinetic 2749.42815 2742.95472 2726.02203 -3.19836 20.79433 7.38399
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0404804 -9.7104964 -10.1431096 1.8192622 0.4834367 2.1110007
in kB -1.0753245 -1.7286597 -1.8056734 0.3238645 0.0860613 0.3757997
external PRESSURE = -1.5365525 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 0.137E+01 0.329E+01 0.774E-05 -.218E-04 0.251E-04
0.637E+02 0.184E+03 0.284E+02 -.634E+02 -.181E+03 -.281E+02 -.313E+00 -.305E+01 -.268E+00 0.472E-04 -.269E-04 0.647E-05
0.159E+03 0.112E+03 0.250E+02 -.157E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.249E+00 0.132E-04 0.108E-04 0.122E-04
-.144E+03 -.349E+02 -.104E+03 0.142E+03 0.354E+02 0.102E+03 0.253E+01 -.500E+00 0.248E+01 -.273E-04 0.131E-04 -.606E-04
0.486E+02 -.800E+02 -.117E+03 -.454E+02 0.801E+02 0.116E+03 -.310E+01 -.179E+00 0.601E+00 0.995E-05 0.408E-04 -.596E-04
0.497E+02 -.155E+03 -.627E+02 -.476E+02 0.153E+03 0.615E+02 -.215E+01 0.165E+01 0.121E+01 0.632E-05 -.557E-04 0.394E-04
0.912E+02 0.555E+02 -.121E+00 -.933E+02 -.573E+02 -.138E+01 0.206E+01 0.173E+01 0.147E+01 0.707E-05 -.237E-04 -.518E-04
0.122E+03 0.231E+02 -.213E+02 -.122E+03 -.260E+02 0.230E+02 0.131E+00 0.286E+01 -.168E+01 0.748E-05 0.528E-06 0.365E-04
-.948E+01 -.160E+03 0.254E+02 0.110E+02 0.163E+03 -.268E+02 -.152E+01 -.233E+01 0.139E+01 0.835E-04 -.230E-04 0.251E-04
-.327E+02 0.106E+03 0.774E+02 0.341E+02 -.106E+03 -.784E+02 -.161E+01 -.316E+00 0.764E+00 -.358E-04 -.851E-04 -.149E-04
0.270E+02 0.166E+03 -.829E+02 -.272E+02 -.168E+03 0.839E+02 0.219E+00 0.206E+01 -.102E+01 0.140E-04 -.839E-05 -.795E-04
-.611E+02 -.546E+02 -.431E+02 0.593E+02 0.579E+02 0.449E+02 0.168E+01 -.335E+01 -.150E+01 0.287E-04 0.301E-05 -.626E-04
-.457E+02 -.946E+02 -.543E+02 0.440E+02 0.941E+02 0.569E+02 0.178E+01 0.466E+00 -.268E+01 -.265E-04 -.431E-04 0.540E-06
-.220E+03 0.105E+03 0.521E+02 0.222E+03 -.108E+03 -.535E+02 -.202E+01 0.224E+01 0.151E+01 0.136E-04 -.152E-03 -.386E-03
0.441E+02 0.109E+03 0.932E+02 -.460E+02 -.110E+03 -.948E+02 0.188E+01 0.373E+00 0.169E+01 0.400E-03 -.513E-03 -.237E-03
0.610E+02 0.120E+03 -.106E+03 -.624E+02 -.120E+03 0.108E+03 0.147E+01 0.899E-01 -.204E+01 -.521E-03 -.186E-03 -.955E-03
-.756E+02 -.646E+02 0.264E+03 0.112E+03 0.618E+02 -.274E+03 -.360E+02 0.276E+01 0.104E+02 0.728E-04 -.569E-04 0.167E-04
0.900E+02 -.564E+02 -.105E+03 -.968E+02 0.536E+02 0.123E+03 0.671E+01 0.287E+01 -.178E+02 0.769E-04 -.641E-04 0.377E-04
0.723E+02 -.112E+03 0.243E+03 -.385E+02 0.103E+03 -.242E+03 -.338E+02 0.856E+01 -.174E+01 0.186E-04 -.637E-04 -.697E-05
0.241E+03 -.228E+03 -.519E+02 -.226E+03 0.261E+03 0.433E+02 -.158E+02 -.331E+02 0.858E+01 0.232E-04 -.449E-04 0.828E-04
-.444E+02 0.127E+02 0.301E+03 0.278E+02 -.413E+02 -.319E+03 0.166E+02 0.286E+02 0.177E+02 0.579E-04 -.438E-04 -.233E-04
-.228E+03 0.490E+02 -.800E+02 0.233E+03 -.481E+02 0.944E+02 -.423E+01 -.889E+00 -.144E+02 0.191E-05 -.322E-04 -.412E-03
-.924E+02 -.124E+03 0.255E+03 0.818E+02 0.908E+02 -.260E+03 0.106E+02 0.329E+02 0.559E+01 -.114E-04 -.106E-03 -.356E-04
-.316E+03 -.176E+03 -.266E+02 0.343E+03 0.162E+03 0.333E+01 -.265E+02 0.140E+02 0.233E+02 -.807E-04 -.119E-03 -.369E-05
0.133E+02 0.558E+02 -.135E+02 -.136E+02 -.572E+02 0.144E+02 0.466E+00 0.138E+01 -.104E+01 0.280E-04 -.402E-04 -.257E-04
0.106E+03 0.419E+02 -.209E+03 -.105E+03 -.571E+02 0.212E+03 -.104E+01 0.152E+02 -.331E+01 -.321E-04 0.110E-03 -.400E-04
0.473E+02 -.130E+03 0.943E+02 -.638E+02 0.132E+03 -.103E+03 0.162E+02 -.224E+01 0.862E+01 -.609E-04 -.800E-04 -.435E-04
-.560E+02 0.138E+03 0.142E+01 0.549E+02 -.139E+03 -.974E+00 0.119E+01 0.701E+00 -.464E+00 -.194E-05 -.377E-03 -.883E-03
-.800E+02 0.835E+02 -.216E+03 0.668E+02 -.888E+02 0.222E+03 0.131E+02 0.524E+01 -.562E+01 0.252E-03 0.787E-04 -.730E-03
-.787E+02 0.188E+03 0.104E+03 0.648E+02 -.190E+03 -.110E+03 0.140E+02 0.137E+01 0.612E+01 -.178E-03 0.101E-04 -.701E-04
0.454E+02 0.278E+02 -.719E+02 -.471E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.291E-06 0.228E-05 0.107E-04
0.107E+02 -.739E+02 -.428E+02 -.955E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.257E-05 -.121E-04 0.106E-04
0.468E+02 -.465E+02 0.778E+02 -.530E+02 0.498E+02 -.817E+02 0.614E+01 -.337E+01 0.394E+01 0.448E-04 -.259E-04 0.163E-04
0.281E+02 0.635E+02 -.495E+02 -.288E+02 -.658E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 0.138E-04 -.808E-05 0.802E-06
-.345E+02 0.603E+02 0.342E+02 0.391E+02 -.622E+02 -.361E+02 -.465E+01 0.190E+01 0.197E+01 0.113E-04 -.123E-04 0.597E-05
0.508E+02 0.584E+02 0.413E+02 -.546E+02 -.601E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 0.136E-04 -.935E-05 0.709E-06
0.729E+02 0.143E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.730E-05 0.210E-05 -.112E-04
0.578E+02 0.406E+02 -.475E+02 -.601E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.539E-05 0.922E-06 0.221E-04
0.418E+01 0.677E+02 0.278E+02 -.930E+00 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.122E-04 -.910E-05 -.661E-05
0.656E+02 -.600E+02 0.934E+02 -.702E+02 0.640E+02 -.991E+02 0.459E+01 -.399E+01 0.566E+01 0.241E-05 -.701E-05 -.114E-04
0.114E+03 0.273E+00 -.450E+02 -.122E+03 -.215E+01 0.484E+02 0.736E+01 0.186E+01 -.336E+01 0.360E-05 -.196E-05 0.163E-04
-.812E+01 -.346E+02 0.501E+02 0.915E+01 0.355E+02 -.530E+02 -.106E+01 -.875E+00 0.288E+01 0.911E-05 -.970E-05 0.819E-05
0.114E+02 -.632E+02 -.282E+02 -.114E+02 0.657E+02 0.301E+02 0.526E-01 -.244E+01 -.190E+01 0.771E-05 -.109E-04 0.967E-05
-.637E+01 0.394E+02 -.964E+01 0.788E+01 -.413E+02 0.112E+02 -.152E+01 0.201E+01 -.164E+01 -.309E-05 -.206E-04 -.176E-04
-.294E+01 0.244E+02 0.589E+02 0.305E+01 -.253E+02 -.618E+02 -.230E+00 0.722E+00 0.297E+01 -.308E-05 -.145E-04 0.108E-04
0.285E+02 0.607E+02 -.216E+01 -.305E+02 -.628E+02 0.883E+00 0.195E+01 0.206E+01 0.129E+01 0.106E-04 -.378E-05 -.119E-04
-.135E+02 0.446E+02 -.339E+02 0.160E+02 -.461E+02 0.351E+02 -.249E+01 0.144E+01 -.122E+01 -.100E-04 0.538E-05 -.353E-04
0.878E+02 -.192E+02 -.266E+02 -.945E+02 0.214E+02 0.255E+02 0.672E+01 -.225E+01 0.116E+01 -.398E-04 0.240E-04 -.694E-05
-.172E+02 -.433E+02 -.798E+02 0.206E+02 0.475E+02 0.845E+02 -.339E+01 -.421E+01 -.470E+01 0.117E-04 0.424E-04 0.164E-04
-.404E+02 -.345E+02 0.662E+02 0.463E+02 0.364E+02 -.706E+02 -.579E+01 -.182E+01 0.404E+01 0.110E-04 -.152E-05 -.226E-04
0.126E+02 -.562E+02 -.607E+02 -.121E+02 0.594E+02 0.670E+02 -.726E+00 -.313E+01 -.642E+01 -.118E-04 0.311E-05 0.166E-04
-.219E+02 -.113E+02 -.865E+02 0.213E+02 0.114E+02 0.917E+02 0.758E+00 -.274E-01 -.523E+01 -.446E-05 0.174E-04 -.161E-04
-.966E+02 0.159E+02 -.750E+01 0.102E+03 -.177E+02 0.668E+01 -.495E+01 0.190E+01 0.868E+00 -.192E-04 0.467E-05 -.145E-04
-.388E+02 -.630E+02 0.777E+02 0.418E+02 0.698E+02 -.807E+02 -.305E+01 -.676E+01 0.305E+01 0.108E-04 0.881E-05 -.146E-04
0.113E+02 -.699E+01 -.857E+02 -.113E+02 0.612E+01 0.911E+02 0.339E+00 0.105E+01 -.531E+01 -.163E-04 0.313E-04 -.689E-05
0.269E+02 0.279E+02 -.104E+01 -.298E+02 -.322E+02 -.125E+01 0.265E+01 0.428E+01 0.238E+01 -.200E-05 -.506E-05 -.170E-04
0.385E+02 -.697E+02 -.982E+01 -.409E+02 0.742E+02 0.877E+01 0.245E+01 -.457E+01 0.117E+01 -.259E-05 0.957E-05 -.562E-06
0.103E+02 -.829E+02 0.141E+02 -.105E+02 0.878E+02 -.162E+02 0.174E+00 -.493E+01 0.213E+01 -.145E-05 -.260E-04 0.136E-04
0.322E+01 -.368E+02 -.737E+02 -.299E+01 0.373E+02 0.790E+02 -.224E+00 -.564E+00 -.533E+01 -.229E-05 -.805E-05 0.129E-04
0.611E+02 -.170E+02 -.118E+00 -.659E+02 0.147E+02 -.988E+00 0.475E+01 0.231E+01 0.110E+01 0.101E-04 -.428E-05 0.966E-05
-.364E+02 -.897E+02 0.873E+02 0.384E+02 0.960E+02 -.924E+02 -.203E+01 -.629E+01 0.505E+01 -.339E-05 -.164E-04 -.165E-04
-.384E+02 -.908E+02 -.713E+02 0.387E+02 0.969E+02 0.770E+02 -.324E+00 -.605E+01 -.572E+01 -.973E-05 -.106E-04 0.159E-04
-.491E+02 0.155E+02 0.522E+02 0.498E+02 -.157E+02 -.553E+02 -.723E+00 0.143E+00 0.300E+01 -.152E-04 -.624E-04 -.103E-05
-.738E+02 0.261E+02 -.192E+02 0.763E+02 -.270E+02 0.210E+02 -.244E+01 0.824E+00 -.172E+01 0.262E-04 -.236E-04 -.115E-03
0.354E+02 0.475E+02 0.134E+01 -.381E+02 -.489E+02 -.350E+00 0.263E+01 0.134E+01 -.992E+00 0.938E-04 -.218E-04 -.622E-04
0.463E+01 0.331E+01 0.549E+02 -.518E+01 -.149E+01 -.575E+02 0.544E+00 -.180E+01 0.250E+01 0.563E-04 -.101E-03 0.500E-04
0.309E+02 -.218E+00 -.322E+02 -.331E+02 0.222E+01 0.324E+02 0.232E+01 -.202E+01 -.216E+00 -.989E-04 0.161E-04 -.125E-03
0.159E+02 0.599E+02 -.260E+02 -.170E+02 -.628E+02 0.264E+02 0.111E+01 0.286E+01 -.393E+00 -.614E-04 -.823E-04 -.147E-03
-.307E+02 -.574E+02 -.569E+02 0.320E+02 0.644E+02 0.586E+02 -.129E+01 -.690E+01 -.171E+01 0.779E-04 0.386E-03 0.346E-04
-.779E+02 0.582E+02 -.460E+02 0.837E+02 -.624E+02 0.475E+02 -.569E+01 0.418E+01 -.152E+01 0.328E-03 -.231E-03 0.588E-05
-.718E+02 0.123E+02 0.651E+02 0.769E+02 -.107E+02 -.698E+02 -.514E+01 -.155E+01 0.474E+01 -.248E-03 -.601E-04 0.228E-03
-.365E+02 0.840E+02 -.327E+02 0.384E+02 -.893E+02 0.369E+02 -.195E+01 0.535E+01 -.431E+01 -.107E-03 0.261E-03 -.209E-03
-----------------------------------------------------------------------------------------------
0.356E+02 -.555E+02 -.325E+02 0.355E-13 -.270E-12 0.142E-12 -.356E+02 0.555E+02 0.325E+02 0.274E-03 -.188E-02 -.425E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63252 10.51556 5.03595 -0.006602 0.001562 0.000809
8.19138 7.91181 4.30365 0.001022 -0.001832 0.002589
4.28525 9.09118 3.55480 0.003318 0.003430 -0.002465
19.21493 12.81610 7.15414 0.117641 -0.028024 -0.012147
16.40012 11.68083 7.28264 0.119686 -0.101803 0.007608
17.67626 15.54194 7.15159 0.001778 -0.002938 -0.002435
8.25058 9.77609 4.40924 -0.038021 -0.017790 -0.029904
5.23279 10.68506 3.82114 -0.006492 0.008307 -0.001746
10.98928 10.76319 5.54549 -0.030784 -0.052637 0.008988
13.61916 9.45182 5.51394 -0.200347 -0.163276 -0.250695
11.41738 8.41066 7.42320 -0.018720 0.044987 0.026676
18.05501 11.54228 6.45950 -0.092636 -0.014812 0.227562
19.10751 14.53892 6.47890 0.070184 0.032843 0.005334
18.90059 8.46529 6.38064 0.001940 -0.003573 0.047738
16.95181 6.44177 5.32504 0.020704 -0.014843 0.047854
16.79809 7.35943 8.25173 0.027141 0.031024 0.045584
8.62728 10.43588 2.94076 -0.002310 -0.011908 -0.007233
9.44494 10.18494 5.47315 -0.035121 0.041574 0.025414
5.96714 11.20499 2.40737 -0.003797 0.009235 0.001236
4.17097 11.90624 4.22577 -0.002149 -0.006014 0.008595
17.90057 11.69625 4.81638 -0.025570 0.010652 0.079779
18.59104 10.02503 6.79705 0.115154 0.045672 -0.007413
18.97631 14.31675 4.82344 0.015211 0.002224 -0.006614
20.53332 15.36544 6.71485 0.032842 0.069542 -0.029751
12.00924 9.49003 6.17695 0.119016 -0.000337 -0.154016
10.54786 9.17300 8.70288 -0.003103 -0.007559 0.002766
14.12965 11.09739 5.49461 -0.233342 0.071664 0.194299
17.53761 7.42793 6.65423 0.004285 -0.007995 -0.023724
17.85982 7.73632 9.55146 -0.076373 -0.034457 -0.033425
17.99953 5.18644 4.76210 0.033575 -0.011684 0.009491
6.28397 9.94335 5.91304 -0.000306 0.002288 -0.001653
6.86820 11.53234 5.39814 0.001655 -0.003368 -0.004488
7.86236 10.83993 2.47987 -0.002342 -0.000206 -0.004645
8.03633 7.45178 5.29112 -0.003819 -0.003899 -0.000012
9.14285 7.53078 3.90216 -0.003786 -0.001183 0.001572
7.38796 7.57045 3.63297 0.000662 0.001700 0.001383
3.48974 9.21537 2.80400 0.000260 0.002843 -0.000747
3.81896 8.73671 4.48771 -0.000907 0.004842 -0.001721
4.95690 8.29459 3.20071 -0.003571 -0.004709 -0.001250
5.41067 11.66429 1.75857 -0.002222 -0.000427 0.004005
3.31933 11.65930 4.61671 0.002823 -0.009135 0.000727
11.48156 11.15824 4.20015 -0.040410 -0.005682 -0.033812
10.96167 11.93617 6.46601 0.004674 0.015684 0.005278
14.38776 8.45248 6.33303 -0.009930 0.132988 -0.083364
13.72503 9.08013 4.06836 -0.117928 -0.183671 0.043030
10.47977 7.43213 6.81353 -0.066390 -0.085302 0.013420
12.60982 7.73361 8.00317 0.002954 -0.014827 0.013374
9.60049 9.50421 8.53235 0.017411 0.002429 0.018000
11.03067 9.78335 9.35935 -0.027416 -0.010604 -0.015033
14.94625 11.34029 4.94281 0.117415 0.066734 -0.329678
14.24132 11.53216 6.41036 -0.248605 0.079073 -0.137712
19.05182 12.82948 8.24458 0.099428 0.021196 0.014429
20.22874 12.43601 6.96949 0.260501 0.101399 0.052409
18.28021 12.53084 4.46712 -0.041481 0.009724 0.003233
16.34821 11.48156 8.35950 0.267236 0.184576 0.111478
15.87509 10.84956 6.80882 -0.233413 -0.087699 0.091899
15.88703 12.62494 7.03687 0.031234 -0.091505 0.110631
17.65311 16.55085 6.71085 0.004887 -0.007111 -0.002199
17.73709 15.65358 8.24573 0.006978 -0.001988 -0.004575
16.71330 15.06070 6.92432 -0.000151 -0.005915 -0.004893
19.21382 15.06556 4.25425 -0.001803 0.006608 -0.022710
20.54209 16.06390 7.38562 0.011476 0.040130 0.015762
19.24403 8.37133 4.93073 0.009951 -0.019468 -0.036870
20.07546 8.06531 7.20476 0.023464 -0.033356 0.001333
15.69978 5.80430 5.81954 -0.016010 -0.014386 0.000822
16.70660 7.30036 4.13549 -0.009075 0.024309 -0.038868
15.68685 8.35013 8.35735 0.024024 -0.016337 0.021302
16.28149 5.97218 8.42738 -0.001663 -0.018245 -0.004250
18.05031 8.70687 9.78016 0.013480 0.052751 0.014214
18.66668 7.15478 9.75350 0.075927 -0.040196 0.024449
18.74093 5.41156 4.10103 -0.035626 -0.015936 0.026111
18.28809 4.43203 5.38328 -0.017717 0.034645 -0.041134
-----------------------------------------------------------------------------------
total drift: 0.057964 -0.028502 0.037160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0843923699 eV
energy without entropy= -383.1357546561 energy(sigma->0) = -383.10151313
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.506 0.013 2.193
5 0.675 1.521 0.018 2.213
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.335 1.962
8 0.672 0.958 0.317 1.947
9 0.679 0.961 0.266 1.906
10 0.681 0.989 0.239 1.909
11 0.680 0.985 0.237 1.902
12 0.667 0.973 0.344 1.985
13 0.672 0.962 0.320 1.954
14 0.674 0.967 0.275 1.916
15 0.679 0.981 0.236 1.896
16 0.680 0.980 0.237 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 2.947 0.010 4.201
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 2.197 0.006 3.177
26 0.963 2.234 0.014 3.211
27 0.975 2.229 0.015 3.219
28 0.975 2.195 0.006 3.175
29 0.961 2.243 0.014 3.218
30 0.964 2.231 0.014 3.209
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 0.150 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 0.166
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.162
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 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
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 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 724.994
User time (sec): 650.250
System time (sec): 74.744
Elapsed time (sec): 726.524
Maximum memory used (kb): 1305676.
Average memory used (kb): N/A
Minor page faults: 406858
Major page faults: 0
Voluntary context switches: 13221