./iterations/neb0_image06_iter20_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 01:29:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.368 0.571 0.412- 32 1.10 31 1.10 8 1.85 7 1.88
2 0.363 0.459 0.557- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.459 0.499 0.393- 37 1.09 39 1.10 38 1.11 8 1.88
4 0.624 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.591 0.527 0.503- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.344 0.544 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.429 0.581 0.408- 20 1.67 19 1.68 1 1.85 3 1.88
9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.220 0.401 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.560 0.388- 22 1.64 21 1.67 5 1.87 4 1.87
13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.435 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.357 0.601 0.599- 33 0.98 7 1.66
18 0.290 0.542 0.516- 9 1.64 7 1.65
19 0.442 0.617 0.506- 40 0.97 8 1.68
20 0.441 0.634 0.325- 41 0.97 8 1.67
21 0.532 0.599 0.383- 54 0.98 12 1.67
22 0.581 0.495 0.321- 12 1.64 14 1.64
23 0.563 0.725 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.318- 62 0.97 13 1.66
25 0.219 0.469 0.591- 9 1.74 10 1.75 11 1.76
26 0.214 0.422 0.406- 49 1.02 48 1.02 11 1.72
27 0.146 0.500 0.719- 50 1.02 51 1.02 10 1.73
28 0.587 0.356 0.291- 14 1.73 16 1.76 15 1.76
29 0.682 0.377 0.265- 69 1.02 70 1.02 16 1.72
30 0.519 0.257 0.228- 72 1.01 71 1.01 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.619 0.395- 1 1.10
33 0.387 0.619 0.589- 17 0.98
34 0.355 0.420 0.508- 2 1.10
35 0.348 0.445 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.495 0.509 0.390- 3 1.09
38 0.450 0.476 0.329- 3 1.11
39 0.453 0.464 0.448- 3 1.10
40 0.473 0.630 0.513- 19 0.97
41 0.473 0.634 0.311- 20 0.97
42 0.237 0.591 0.637- 9 1.50
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.388 0.713- 10 1.49
45 0.228 0.490 0.765- 10 1.49
46 0.263 0.365 0.522- 11 1.49
47 0.182 0.357 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.446 0.384- 26 1.02
50 0.146 0.549 0.734- 27 1.02
51 0.118 0.486 0.685- 27 1.02
52 0.657 0.604 0.369- 4 1.10
53 0.622 0.623 0.277- 4 1.10
54 0.535 0.648 0.379- 21 0.98
55 0.623 0.501 0.506- 5 1.10
56 0.565 0.492 0.523- 5 1.10
57 0.592 0.568 0.553- 5 1.10
58 0.630 0.780 0.523- 6 1.10
59 0.671 0.716 0.514- 6 1.10
60 0.617 0.697 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.795 0.343- 24 0.97
63 0.527 0.432 0.220- 14 1.49
64 0.604 0.451 0.171- 14 1.49
65 0.563 0.249 0.376- 15 1.49
66 0.506 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.260 0.288- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.686 0.380 0.198- 29 1.02
71 0.497 0.280 0.187- 30 1.01
72 0.537 0.221 0.194- 30 1.01
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)
0.367708580 0.570906310 0.412122080
0.363293480 0.459053320 0.557468940
0.459062680 0.499482950 0.393218420
0.623817830 0.622006310 0.350726640
0.591216020 0.527264530 0.503369380
0.635634170 0.727311090 0.504644160
0.344317900 0.544252950 0.522583410
0.429061830 0.581168410 0.407763430
0.238968570 0.546895340 0.557023820
0.196851890 0.460688420 0.698589200
0.219839410 0.401302890 0.516048670
0.581312830 0.559561770 0.388383690
0.617668220 0.710304890 0.387481620
0.574390270 0.434542460 0.248262760
0.543276950 0.300109990 0.314960770
0.641476070 0.330991470 0.316646260
0.357486380 0.601029680 0.598742660
0.289522250 0.542450730 0.515700330
0.442082650 0.616643040 0.506248760
0.441474390 0.633685440 0.325268000
0.532414890 0.599191090 0.383082900
0.580812800 0.495116570 0.321102400
0.562722900 0.725296960 0.375973930
0.645276840 0.759642840 0.317619530
0.219343290 0.468985790 0.591181900
0.213775660 0.422368930 0.405605360
0.146419160 0.499646750 0.718880480
0.586906160 0.356326220 0.291344570
0.682462960 0.377227220 0.265474800
0.519407700 0.256912900 0.227633300
0.357729790 0.535154780 0.359849780
0.352155750 0.619163080 0.395095070
0.387393980 0.619355620 0.589059570
0.354607460 0.420455090 0.508115910
0.347561320 0.445206870 0.621156250
0.399609850 0.457798720 0.567378210
0.494811760 0.509085770 0.390137910
0.449921290 0.475647650 0.329315420
0.453081650 0.464162600 0.448383030
0.472933340 0.630326510 0.513119760
0.473067440 0.633641750 0.311144690
0.237278680 0.591251660 0.637227290
0.210101270 0.575181020 0.485313790
0.190185620 0.387537130 0.712933140
0.228430090 0.489844130 0.764726940
0.263146550 0.364662770 0.521907720
0.182274440 0.356600800 0.542710820
0.240795530 0.437110330 0.369664360
0.185810350 0.445851470 0.383518290
0.145668280 0.549267810 0.733763310
0.118419600 0.485911240 0.685259900
0.657112420 0.603634340 0.369494320
0.622465660 0.622553870 0.277156740
0.535048580 0.647769900 0.378773780
0.623285750 0.500637350 0.506299170
0.564926150 0.491918110 0.523339740
0.592007380 0.567898570 0.552865900
0.630383660 0.780093990 0.522805560
0.671230450 0.715905310 0.513983620
0.616673060 0.696760700 0.552429780
0.552148120 0.771070170 0.372964560
0.663162780 0.795353640 0.342605150
0.526743180 0.432487670 0.219536360
0.603641940 0.450525530 0.170875400
0.563242650 0.249316520 0.375970820
0.506447000 0.338100060 0.358115190
0.650759470 0.337095340 0.414126090
0.645301460 0.259556240 0.288454760
0.695839550 0.417987120 0.295766420
0.685516730 0.380130190 0.198001920
0.497202120 0.280079750 0.187027160
0.536795450 0.221477810 0.194025820
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)
0.36770858 0.57090631 0.41212208
0.36329348 0.45905332 0.55746894
0.45906268 0.49948295 0.39321842
0.62381783 0.62200631 0.35072664
0.59121602 0.52726453 0.50336938
0.63563417 0.72731109 0.50464416
0.34431790 0.54425295 0.52258341
0.42906183 0.58116841 0.40776343
0.23896857 0.54689534 0.55702382
0.19685189 0.46068842 0.69858920
0.21983941 0.40130289 0.51604867
0.58131283 0.55956177 0.38838369
0.61766822 0.71030489 0.38748162
0.57439027 0.43454246 0.24826276
0.54327695 0.30010999 0.31496077
0.64147607 0.33099147 0.31664626
0.35748638 0.60102968 0.59874266
0.28952225 0.54245073 0.51570033
0.44208265 0.61664304 0.50624876
0.44147439 0.63368544 0.32526800
0.53241489 0.59919109 0.38308290
0.58081280 0.49511657 0.32110240
0.56272290 0.72529696 0.37597393
0.64527684 0.75964284 0.31761953
0.21934329 0.46898579 0.59118190
0.21377566 0.42236893 0.40560536
0.14641916 0.49964675 0.71888048
0.58690616 0.35632622 0.29134457
0.68246296 0.37722722 0.26547480
0.51940770 0.25691290 0.22763330
0.35772979 0.53515478 0.35984978
0.35215575 0.61916308 0.39509507
0.38739398 0.61935562 0.58905957
0.35460746 0.42045509 0.50811591
0.34756132 0.44520687 0.62115625
0.39960985 0.45779872 0.56737821
0.49481176 0.50908577 0.39013791
0.44992129 0.47564765 0.32931542
0.45308165 0.46416260 0.44838303
0.47293334 0.63032651 0.51311976
0.47306744 0.63364175 0.31114469
0.23727868 0.59125166 0.63722729
0.21010127 0.57518102 0.48531379
0.19018562 0.38753713 0.71293314
0.22843009 0.48984413 0.76472694
0.26314655 0.36466277 0.52190772
0.18227444 0.35660080 0.54271082
0.24079553 0.43711033 0.36966436
0.18581035 0.44585147 0.38351829
0.14566828 0.54926781 0.73376331
0.11841960 0.48591124 0.68525990
0.65711242 0.60363434 0.36949432
0.62246566 0.62255387 0.27715674
0.53504858 0.64776990 0.37877378
0.62328575 0.50063735 0.50629917
0.56492615 0.49191811 0.52333974
0.59200738 0.56789857 0.55286590
0.63038366 0.78009399 0.52280556
0.67123045 0.71590531 0.51398362
0.61667306 0.69676070 0.55242978
0.55214812 0.77107017 0.37296456
0.66316278 0.79535364 0.34260515
0.52674318 0.43248767 0.21953636
0.60364194 0.45052553 0.17087540
0.56324265 0.24931652 0.37597082
0.50644700 0.33810006 0.35811519
0.65075947 0.33709534 0.41412609
0.64530146 0.25955624 0.28845476
0.69583955 0.41798712 0.29576642
0.68551673 0.38013019 0.19800192
0.49720212 0.28007975 0.18702716
0.53679545 0.22147781 0.19402582
position of ions in cartesian coordinates (Angst):
11.03125740 11.41812620 6.18183120
10.89880440 9.18106640 8.36203410
13.77188040 9.98965900 5.89827630
18.71453490 12.44012620 5.26089960
17.73648060 10.54529060 7.55054070
19.06902510 14.54622180 7.56966240
10.32953700 10.88505900 7.83875115
12.87185490 11.62336820 6.11645145
7.16905710 10.93790680 8.35535730
5.90555670 9.21376840 10.47883800
6.59518230 8.02605780 7.74073005
17.43938490 11.19123540 5.82575535
18.53004660 14.20609780 5.81222430
17.23170810 8.69084920 3.72394140
16.29830850 6.00219980 4.72441155
19.24428210 6.61982940 4.74969390
10.72459140 12.02059360 8.98113990
8.68566750 10.84901460 7.73550495
13.26247950 12.33286080 7.59373140
13.24423170 12.67370880 4.87902000
15.97244670 11.98382180 5.74624350
17.42438400 9.90233140 4.81653600
16.88168700 14.50593920 5.63960895
19.35830520 15.19285680 4.76429295
6.58029870 9.37971580 8.86772850
6.41326980 8.44737860 6.08408040
4.39257480 9.99293500 10.78320720
17.60718480 7.12652440 4.37016855
20.47388880 7.54454440 3.98212200
15.58223100 5.13825800 3.41449950
10.73189370 10.70309560 5.39774670
10.56467250 12.38326160 5.92642605
11.62181940 12.38711240 8.83589355
10.63822380 8.40910180 7.62173865
10.42683960 8.90413740 9.31734375
11.98829550 9.15597440 8.51067315
14.84435280 10.18171540 5.85206865
13.49763870 9.51295300 4.93973130
13.59244950 9.28325200 6.72574545
14.18800020 12.60653020 7.69679640
14.19202320 12.67283500 4.66717035
7.11836040 11.82503320 9.55840935
6.30303810 11.50362040 7.27970685
5.70556860 7.75074260 10.69399710
6.85290270 9.79688260 11.47090410
7.89439650 7.29325540 7.82861580
5.46823320 7.13201600 8.14066230
7.22386590 8.74220660 5.54496540
5.57431050 8.91702940 5.75277435
4.37004840 10.98535620 11.00644965
3.55258800 9.71822480 10.27889850
19.71337260 12.07268680 5.54241480
18.67396980 12.45107740 4.15735110
16.05145740 12.95539800 5.68160670
18.69857250 10.01274700 7.59448755
16.94778450 9.83836220 7.85009610
17.76022140 11.35797140 8.29298850
18.91150980 15.60187980 7.84208340
20.13691350 14.31810620 7.70975430
18.50019180 13.93521400 8.28644670
16.56444360 15.42140340 5.59446840
19.89488340 15.90707280 5.13907725
15.80229540 8.64975340 3.29304540
18.10925820 9.01051060 2.56313100
16.89727950 4.98633040 5.63956230
15.19341000 6.76200120 5.37172785
19.52278410 6.74190680 6.21189135
19.35904380 5.19112480 4.32682140
20.87518650 8.35974240 4.43649630
20.56550190 7.60260380 2.97002880
14.91606360 5.60159500 2.80540740
16.10386350 4.42955620 2.91038730
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 4245 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1628510E+04 (-0.4228267E+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 = 16327.32720798
-Hartree energ DENC = -21842.54903518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30035717
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01147844
eigenvalues EBANDS = -926.43014470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1628.50981590 eV
energy without entropy = 1628.49833746 energy(sigma->0) = 1628.50598975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1325099E+04 (-0.1246752E+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 = 16327.32720798
-Hartree energ DENC = -21842.54903518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30035717
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03122819
eigenvalues EBANDS = -2251.48643981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.41081416 eV
energy without entropy = 303.44204235 energy(sigma->0) = 303.42122356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6554947E+03 (-0.6496856E+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 = 16327.32720798
-Hartree energ DENC = -21842.54903518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30035717
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02029817
eigenvalues EBANDS = -2907.03266581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.08388548 eV
energy without entropy = -352.10418366 energy(sigma->0) = -352.09065154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8084866E+02 (-0.8050099E+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 = 16327.32720798
-Hartree energ DENC = -21842.54903518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30035717
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03342716
eigenvalues EBANDS = -2987.89445846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.93254915 eV
energy without entropy = -432.96597630 energy(sigma->0) = -432.94369153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1913023E+01 (-0.1909244E+01)
number of electron 184.0000000 magnetization
augmentation part 8.2938732 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42587E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -21842.54903518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30035717
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03363858
eigenvalues EBANDS = -2989.80769328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84557254 eV
energy without entropy = -434.87921112 energy(sigma->0) = -434.85678540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4584414E+02 (-0.1485219E+02)
number of electron 184.0000005 magnetization
augmentation part 6.4156448 magnetization
Broyden mixing:
rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01
rms(prec ) = 0.21171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22267.49463117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.54295581
PAW double counting = 10130.69988130 -9985.21136579
entropy T*S EENTRO = 0.04255468
eigenvalues EBANDS = -2539.14973977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00143136 eV
energy without entropy = -389.04398605 energy(sigma->0) = -389.01561626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3485629E+01 (-0.1250743E+01)
number of electron 184.0000006 magnetization
augmentation part 6.1190234 magnetization
Broyden mixing:
rms(total) = 0.10350E+01 rms(broyden)= 0.10347E+01
rms(prec ) = 0.10597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
1.2922 1.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22408.75486716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.78343646
PAW double counting = 15063.96693853 -14919.23019584
entropy T*S EENTRO = 0.04609761
eigenvalues EBANDS = -2401.89612556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51580236 eV
energy without entropy = -385.56189997 energy(sigma->0) = -385.53116823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1400794E+01 (-0.2249837E+00)
number of electron 184.0000005 magnetization
augmentation part 6.2144415 magnetization
Broyden mixing:
rms(total) = 0.43027E+00 rms(broyden)= 0.43017E+00
rms(prec ) = 0.45052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.2502 1.0742 1.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22481.43148020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.73512003
PAW double counting = 17277.10595876 -17132.59304923
entropy T*S EENTRO = 0.04551750
eigenvalues EBANDS = -2331.54598874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11500829 eV
energy without entropy = -384.16052579 energy(sigma->0) = -384.13018079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5523516E+00 (-0.1572016E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1876604 magnetization
Broyden mixing:
rms(total) = 0.11361E+00 rms(broyden)= 0.11343E+00
rms(prec ) = 0.13249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
2.3249 1.0505 1.0505 0.8561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22560.87115309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.79473394
PAW double counting = 18906.06662760 -18761.85405118
entropy T*S EENTRO = 0.02398455
eigenvalues EBANDS = -2255.29171210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56265670 eV
energy without entropy = -383.58664125 energy(sigma->0) = -383.57065155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6720367E-01 (-0.1373098E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1736476 magnetization
Broyden mixing:
rms(total) = 0.81602E-01 rms(broyden)= 0.81573E-01
rms(prec ) = 0.98086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
2.2485 1.3713 1.0505 1.0505 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22580.78558860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41528362
PAW double counting = 19038.89544776 -18894.66666759
entropy T*S EENTRO = 0.02542583
eigenvalues EBANDS = -2235.94826763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49545303 eV
energy without entropy = -383.52087886 energy(sigma->0) = -383.50392831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3440744E-01 (-0.9384418E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1745491 magnetization
Broyden mixing:
rms(total) = 0.61459E-01 rms(broyden)= 0.61354E-01
rms(prec ) = 0.76421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
2.0360 1.9018 1.1025 1.1025 0.7508 0.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22597.55405582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66197938
PAW double counting = 19013.16200937 -18868.85073499
entropy T*S EENTRO = 0.03205541
eigenvalues EBANDS = -2219.48121252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46104559 eV
energy without entropy = -383.49310099 energy(sigma->0) = -383.47173072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1467152E-01 (-0.9976021E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1736391 magnetization
Broyden mixing:
rms(total) = 0.54170E-01 rms(broyden)= 0.53926E-01
rms(prec ) = 0.66535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
2.1737 2.1737 1.1109 1.1109 0.8531 0.8531 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22609.59289059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87103991
PAW double counting = 19002.40414736 -18858.05809429
entropy T*S EENTRO = 0.03909256
eigenvalues EBANDS = -2207.67858259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44637406 eV
energy without entropy = -383.48546662 energy(sigma->0) = -383.45940492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1364704E-01 (-0.1394480E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1711531 magnetization
Broyden mixing:
rms(total) = 0.33644E-01 rms(broyden)= 0.33625E-01
rms(prec ) = 0.45849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
2.5143 2.5143 1.1645 1.1645 0.9429 0.9135 0.9135 0.3921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22620.73722308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07279060
PAW double counting = 19003.93147927 -18859.56586505
entropy T*S EENTRO = 0.04124900
eigenvalues EBANDS = -2196.74407134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43272702 eV
energy without entropy = -383.47397602 energy(sigma->0) = -383.44647669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.8544144E-02 (-0.1715305E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1680402 magnetization
Broyden mixing:
rms(total) = 0.10688E+00 rms(broyden)= 0.10659E+00
rms(prec ) = 0.11936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
2.5549 2.5549 1.1875 1.1875 1.0845 1.0845 0.7429 0.3936 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22637.84548068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31354273
PAW double counting = 18981.93636003 -18837.54180810
entropy T*S EENTRO = 0.04230204
eigenvalues EBANDS = -2179.91510076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44127117 eV
energy without entropy = -383.48357321 energy(sigma->0) = -383.45537185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1348447E-01 (-0.8513189E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1671101 magnetization
Broyden mixing:
rms(total) = 0.30042E-01 rms(broyden)= 0.29677E-01
rms(prec ) = 0.35937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
2.9974 2.6232 1.2184 1.2184 1.1044 1.1044 0.9403 0.4630 0.4630 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22641.83368917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37004823
PAW double counting = 18977.53219845 -18833.13286691
entropy T*S EENTRO = 0.04005710
eigenvalues EBANDS = -2175.97244797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42778670 eV
energy without entropy = -383.46784379 energy(sigma->0) = -383.44113906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9361985E-02 (-0.1863517E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1667910 magnetization
Broyden mixing:
rms(total) = 0.58903E-01 rms(broyden)= 0.58852E-01
rms(prec ) = 0.66633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
3.3933 2.5561 1.3024 1.3024 1.0878 1.0878 1.0685 0.8506 0.5923 0.4574
0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22650.39086347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45959613
PAW double counting = 18968.56450872 -18824.15222472
entropy T*S EENTRO = 0.04185961
eigenvalues EBANDS = -2167.52893853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43714868 eV
energy without entropy = -383.47900829 energy(sigma->0) = -383.45110188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4265973E-02 (-0.2635843E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1663255 magnetization
Broyden mixing:
rms(total) = 0.15701E-01 rms(broyden)= 0.15296E-01
rms(prec ) = 0.18839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
3.5661 2.4758 1.1618 1.1618 1.2607 1.2607 1.0054 0.9290 0.9290 0.5955
0.4519 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22657.10095969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51685334
PAW double counting = 18957.76674891 -18813.35059834
entropy T*S EENTRO = 0.04491976
eigenvalues EBANDS = -2160.88729221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44141465 eV
energy without entropy = -383.48633441 energy(sigma->0) = -383.45638791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7074279E-02 (-0.3584660E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1662879 magnetization
Broyden mixing:
rms(total) = 0.19765E-01 rms(broyden)= 0.19746E-01
rms(prec ) = 0.23400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
3.7844 2.4697 1.4377 1.4377 1.2295 1.1687 1.1687 0.9055 0.9055 0.8539
0.6162 0.4463 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22659.99626549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53325036
PAW double counting = 18959.03226836 -18814.61550125
entropy T*S EENTRO = 0.04567076
eigenvalues EBANDS = -2158.01682524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44848893 eV
energy without entropy = -383.49415969 energy(sigma->0) = -383.46371252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8580387E-02 (-0.2120629E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1666185 magnetization
Broyden mixing:
rms(total) = 0.11159E-01 rms(broyden)= 0.11042E-01
rms(prec ) = 0.13645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
3.8518 2.4763 1.4971 1.4971 1.5607 1.1452 1.1452 0.9055 0.9055 0.8549
0.5928 0.5928 0.4423 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22665.02113493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55489945
PAW double counting = 18955.85015029 -18811.43171489
entropy T*S EENTRO = 0.05099776
eigenvalues EBANDS = -2153.02918058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45706932 eV
energy without entropy = -383.50806708 energy(sigma->0) = -383.47406857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3610847E-02 (-0.2671675E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1661581 magnetization
Broyden mixing:
rms(total) = 0.93618E-02 rms(broyden)= 0.93436E-02
rms(prec ) = 0.11901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
3.8711 2.4784 1.5185 1.5185 1.6603 0.6093 1.1338 1.1338 0.9046 0.9046
0.8393 0.6415 0.6415 0.4440 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22666.96955375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56217384
PAW double counting = 18956.31916553 -18811.90170318
entropy T*S EENTRO = 0.05330570
eigenvalues EBANDS = -2151.09298188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46068017 eV
energy without entropy = -383.51398586 energy(sigma->0) = -383.47844873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1533722E-03 (-0.4640232E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1661087 magnetization
Broyden mixing:
rms(total) = 0.92859E-02 rms(broyden)= 0.92847E-02
rms(prec ) = 0.11834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
3.9269 2.4722 1.6907 1.5652 1.5652 0.8735 1.1192 1.1192 0.8524 0.8524
0.8502 0.7509 0.6392 0.4445 0.2418 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22666.89558626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56251341
PAW double counting = 18956.15623453 -18811.73889832
entropy T*S EENTRO = 0.05308966
eigenvalues EBANDS = -2151.16679340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46052679 eV
energy without entropy = -383.51361646 energy(sigma->0) = -383.47822335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1495422E-03 (-0.1031182E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1660763 magnetization
Broyden mixing:
rms(total) = 0.89694E-02 rms(broyden)= 0.89658E-02
rms(prec ) = 0.11471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
4.3668 3.3500 2.4693 1.9389 1.5185 1.5185 1.1052 1.1052 0.8042 0.8042
0.8149 0.8149 0.7804 0.7054 0.4437 0.2419 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22667.08701639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56496480
PAW double counting = 18955.68910816 -18811.27160917
entropy T*S EENTRO = 0.05254144
eigenvalues EBANDS = -2150.97757875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46067634 eV
energy without entropy = -383.51321778 energy(sigma->0) = -383.47819015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.1673127E-02 (-0.5273185E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1660329 magnetization
Broyden mixing:
rms(total) = 0.13297E-01 rms(broyden)= 0.13262E-01
rms(prec ) = 0.14645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
4.5186 4.6326 2.4065 2.4065 1.4667 1.4667 1.1276 1.1276 1.0156 0.8799
0.8799 0.7318 0.7318 0.6509 0.6509 0.4431 0.2419 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22666.92060273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57664621
PAW double counting = 18947.64520318 -18803.22605019
entropy T*S EENTRO = 0.04591171
eigenvalues EBANDS = -2151.14902498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45900321 eV
energy without entropy = -383.50491492 energy(sigma->0) = -383.47430711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3538658E-02 (-0.6349962E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1661849 magnetization
Broyden mixing:
rms(total) = 0.21884E-01 rms(broyden)= 0.21872E-01
rms(prec ) = 0.23578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
4.8151 4.6761 2.4474 2.4474 1.4589 1.4589 1.1331 1.1331 1.0246 0.8943
0.8943 0.7261 0.7261 0.6470 0.6470 0.4429 0.2419 0.3153 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22667.32990808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57779132
PAW double counting = 18947.72751089 -18803.30770726
entropy T*S EENTRO = 0.04292595
eigenvalues EBANDS = -2150.74206827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46254187 eV
energy without entropy = -383.50546782 energy(sigma->0) = -383.47685052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1468684E-02 (-0.1266764E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1662530 magnetization
Broyden mixing:
rms(total) = 0.26434E-01 rms(broyden)= 0.26432E-01
rms(prec ) = 0.28201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
5.9087 4.7745 2.5029 2.5029 1.4809 1.4809 1.1175 1.1175 1.0398 0.9042
0.9042 0.6862 0.6862 0.6412 0.6412 0.5404 0.5404 0.4431 0.2419 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22667.22376010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57721419
PAW double counting = 18947.77619683 -18803.35603374
entropy T*S EENTRO = 0.04174105
eigenvalues EBANDS = -2150.84828237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46401055 eV
energy without entropy = -383.50575161 energy(sigma->0) = -383.47792424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.7527538E-03 (-0.1040235E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1664015 magnetization
Broyden mixing:
rms(total) = 0.30985E-01 rms(broyden)= 0.30985E-01
rms(prec ) = 0.32876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
5.0202 2.5971 2.5971 2.5647 2.5647 1.3975 1.3975 1.1509 1.1509 0.9883
0.9883 1.0027 0.7651 0.7651 0.6616 0.6616 0.5534 0.5534 0.4429 0.2419
0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22666.80023140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57825646
PAW double counting = 18947.33250139 -18802.91155938
entropy T*S EENTRO = 0.04039890
eigenvalues EBANDS = -2151.27304286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46476331 eV
energy without entropy = -383.50516221 energy(sigma->0) = -383.47822961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.9776957E-03 (-0.1278664E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1661152 magnetization
Broyden mixing:
rms(total) = 0.24812E-01 rms(broyden)= 0.24781E-01
rms(prec ) = 0.27325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
5.1692 3.2414 3.2414 2.5585 2.5585 1.4028 1.4028 1.1275 1.1275 1.0016
1.0016 1.0071 0.7104 0.7104 0.6995 0.6995 0.6135 0.6135 0.4430 0.2419
0.3200 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22670.18165248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57931812
PAW double counting = 18954.63816215 -18810.21934634
entropy T*S EENTRO = 0.05296560
eigenvalues EBANDS = -2147.90410163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46574100 eV
energy without entropy = -383.51870660 energy(sigma->0) = -383.48339620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6283574E-04 (-0.1663764E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1660810 magnetization
Broyden mixing:
rms(total) = 0.15182E-01 rms(broyden)= 0.15168E-01
rms(prec ) = 0.16949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
5.4040 3.5308 3.5308 2.5480 2.5480 1.3785 1.3785 1.0878 1.0878 1.0447
1.0447 1.0375 0.6901 0.6901 0.7412 0.7412 0.5782 0.5723 0.5723 0.4438
0.2419 0.3243 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22671.53611790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58239772
PAW double counting = 18956.51469791 -18812.09663092
entropy T*S EENTRO = 0.05561544
eigenvalues EBANDS = -2146.55455399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46567817 eV
energy without entropy = -383.52129361 energy(sigma->0) = -383.48421665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.3067837E-02 (-0.1851425E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1644231 magnetization
Broyden mixing:
rms(total) = 0.29385E-01 rms(broyden)= 0.29313E-01
rms(prec ) = 0.32164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
5.4538 2.9226 2.9226 2.5478 2.5478 1.3870 1.3870 1.0777 1.0777 1.1063
1.1063 1.0324 0.8502 0.8502 0.7042 0.7042 0.5842 0.5842 0.2419 0.4416
0.4416 0.3181 0.3321 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22672.71034079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58164008
PAW double counting = 18957.70651063 -18813.28902144
entropy T*S EENTRO = 0.05448230
eigenvalues EBANDS = -2145.38093036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46874600 eV
energy without entropy = -383.52322830 energy(sigma->0) = -383.48690677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2966176E-03 (-0.2761892E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1654432 magnetization
Broyden mixing:
rms(total) = 0.12154E-01 rms(broyden)= 0.12042E-01
rms(prec ) = 0.13579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
6.0185 2.8442 2.8442 2.7221 2.4110 1.8945 1.4323 1.4323 0.8150 0.8150
1.0382 1.0382 0.9670 0.9670 0.8577 0.8577 0.6301 0.6301 0.4350 0.4350
0.4433 0.2419 0.3970 0.3970 0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22671.78193765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57267969
PAW double counting = 18958.01647415 -18813.59640275
entropy T*S EENTRO = 0.05552253
eigenvalues EBANDS = -2146.30429217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46904262 eV
energy without entropy = -383.52456515 energy(sigma->0) = -383.48755013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3014567E-02 (-0.1816601E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1660075 magnetization
Broyden mixing:
rms(total) = 0.83894E-02 rms(broyden)= 0.83801E-02
rms(prec ) = 0.97123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
6.8062 2.7705 2.7705 3.0235 2.3659 1.8212 1.8212 1.2034 1.0536 1.0536
1.1081 1.1081 0.8059 0.8059 0.8050 0.8050 0.7465 0.7465 0.6244 0.4119
0.4119 0.2419 0.4447 0.4391 0.4391 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22672.60636100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56646591
PAW double counting = 18958.20101435 -18813.77877735
entropy T*S EENTRO = 0.05546746
eigenvalues EBANDS = -2145.47878014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47205719 eV
energy without entropy = -383.52752465 energy(sigma->0) = -383.49054634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1291268E-02 (-0.1187617E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1658602 magnetization
Broyden mixing:
rms(total) = 0.65294E-02 rms(broyden)= 0.65235E-02
rms(prec ) = 0.75557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
7.0616 2.7658 2.7658 3.2427 2.3522 2.1488 2.1488 1.1322 1.1322 1.0924
1.0924 1.0538 1.0538 0.8029 0.8029 0.8236 0.8236 0.6831 0.6831 0.6732
0.4153 0.4153 0.4437 0.2419 0.4058 0.4058 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22672.97919636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56442794
PAW double counting = 18957.96695149 -18813.54484831
entropy T*S EENTRO = 0.05527093
eigenvalues EBANDS = -2145.10486772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47334846 eV
energy without entropy = -383.52861938 energy(sigma->0) = -383.49177210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1625256E-02 (-0.8074718E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1657784 magnetization
Broyden mixing:
rms(total) = 0.62395E-02 rms(broyden)= 0.62330E-02
rms(prec ) = 0.70999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
7.5170 2.8240 2.8240 3.5137 2.2902 2.2902 2.3644 1.4019 1.4019 1.0296
1.0296 0.8019 0.8019 1.0564 1.0564 1.0172 0.8163 0.7632 0.7632 0.6477
0.6477 0.4186 0.4186 0.2419 0.4438 0.4171 0.4171 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22673.15954337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55994056
PAW double counting = 18958.16172464 -18813.73975114
entropy T*S EENTRO = 0.05525823
eigenvalues EBANDS = -2144.92151621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47497371 eV
energy without entropy = -383.53023194 energy(sigma->0) = -383.49339312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1188429E-02 (-0.1278160E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1657664 magnetization
Broyden mixing:
rms(total) = 0.72623E-02 rms(broyden)= 0.72615E-02
rms(prec ) = 0.81708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4279
7.7528 4.0127 2.7773 2.7773 2.4000 2.4000 2.0817 1.7655 1.4105 1.0408
1.0408 1.0489 1.0489 0.7977 0.7977 0.9730 0.9730 0.7788 0.7788 0.7121
0.6898 0.6898 0.4171 0.4171 0.2419 0.4438 0.4135 0.4135 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22673.33712255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55805246
PAW double counting = 18957.65709005 -18813.23513556
entropy T*S EENTRO = 0.05553804
eigenvalues EBANDS = -2144.74349816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47616214 eV
energy without entropy = -383.53170018 energy(sigma->0) = -383.49467482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4618923E-03 (-0.8120403E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1654725 magnetization
Broyden mixing:
rms(total) = 0.24407E-02 rms(broyden)= 0.24130E-02
rms(prec ) = 0.25577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4418
8.0822 4.3605 2.7746 2.7746 2.4798 2.4798 2.0284 2.0284 1.0893 1.0893
1.1705 1.1705 1.0505 1.0505 0.7978 0.7978 0.9739 0.7858 0.7858 0.8396
0.6598 0.6598 0.6604 0.4174 0.4174 0.2419 0.4438 0.4145 0.4145 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22673.69027598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55659478
PAW double counting = 18957.59128232 -18813.16974317
entropy T*S EENTRO = 0.05559571
eigenvalues EBANDS = -2144.38899127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47662403 eV
energy without entropy = -383.53221974 energy(sigma->0) = -383.49515593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1930713E-03 (-0.1567771E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1653377 magnetization
Broyden mixing:
rms(total) = 0.19216E-02 rms(broyden)= 0.19143E-02
rms(prec ) = 0.20388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
8.0905 4.4593 2.7805 2.7805 2.4870 2.4870 2.0225 2.0225 1.1232 1.1232
1.1916 1.1916 1.0166 1.0166 1.0394 0.7909 0.7909 0.8220 0.8220 0.7471
0.7263 0.6814 0.6814 0.4175 0.4175 0.2419 0.4438 0.4144 0.4144 0.3152
0.3534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22673.77110687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55670689
PAW double counting = 18957.83262660 -18813.41087315
entropy T*S EENTRO = 0.05564639
eigenvalues EBANDS = -2144.30873054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47681710 eV
energy without entropy = -383.53246349 energy(sigma->0) = -383.49536590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5246395E-04 (-0.3191782E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1653528 magnetization
Broyden mixing:
rms(total) = 0.17366E-02 rms(broyden)= 0.17361E-02
rms(prec ) = 0.18595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
8.1378 4.6375 2.7749 2.7749 2.4336 2.4336 2.0971 2.0971 1.3193 1.3193
1.2987 1.2987 1.0762 0.9529 0.9529 0.7946 0.7946 0.8578 0.8578 0.8186
0.6882 0.6882 0.6798 0.6798 0.6844 0.4174 0.4174 0.2419 0.4438 0.4144
0.4144 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22673.74612404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55670769
PAW double counting = 18957.75341690 -18813.33155414
entropy T*S EENTRO = 0.05574423
eigenvalues EBANDS = -2144.33397379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47686957 eV
energy without entropy = -383.53261380 energy(sigma->0) = -383.49545098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1515823E-03 (-0.5193334E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1653291 magnetization
Broyden mixing:
rms(total) = 0.14721E-02 rms(broyden)= 0.14693E-02
rms(prec ) = 0.16524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
8.4406 5.2580 2.7716 2.7716 2.4447 2.4447 2.3991 2.1311 2.1311 1.1998
1.1998 1.1959 1.1959 1.0796 1.0796 0.7963 0.7963 0.8984 0.8984 0.9002
0.7470 0.7470 0.6622 0.6622 0.6165 0.6165 0.4174 0.4174 0.2419 0.4438
0.4143 0.4143 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22673.83802691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55718649
PAW double counting = 18957.49915911 -18813.07722811
entropy T*S EENTRO = 0.05584868
eigenvalues EBANDS = -2144.24287398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47702115 eV
energy without entropy = -383.53286983 energy(sigma->0) = -383.49563738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1653705E-03 (-0.1998710E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1652395 magnetization
Broyden mixing:
rms(total) = 0.37045E-02 rms(broyden)= 0.36982E-02
rms(prec ) = 0.42216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
8.4483 5.1989 2.7707 2.7707 2.4024 2.4024 2.3222 2.1831 2.1831 1.2256
1.2256 1.1854 1.1854 1.0516 1.0516 0.7961 0.7961 0.1923 0.9079 0.9079
0.8879 0.7574 0.7574 0.6607 0.6607 0.6220 0.6220 0.4174 0.4174 0.2419
0.4438 0.4143 0.4143 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22673.95936965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55765971
PAW double counting = 18957.36272933 -18812.94071942
entropy T*S EENTRO = 0.05598722
eigenvalues EBANDS = -2144.12238730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47718652 eV
energy without entropy = -383.53317374 energy(sigma->0) = -383.49584893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4090654E-05 (-0.2176274E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1652395 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16327.32720798
-Hartree energ DENC = -22673.95504183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55764540
PAW double counting = 18957.37410780 -18812.95208969
entropy T*S EENTRO = 0.05600912
eigenvalues EBANDS = -2144.12672681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47718243 eV
energy without entropy = -383.53319155 energy(sigma->0) = -383.49585214
--------------------------------------------------------------------------------------------------------
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 -57.0538 2 -57.1119 3 -57.1269 4 -57.9925 5 -57.9032
6 -58.3395 7 -92.7359 8 -92.8068 9 -93.1408 10 -92.9969
11 -92.9649 12 -93.6072 13 -93.9321 14 -93.4302 15 -93.0541
16 -93.1516 17 -78.9716 18 -79.6441 19 -79.7777 20 -79.4402
21 -80.0283 22 -80.1755 23 -80.9258 24 -80.5984 25 -72.1753
26 -72.3673 27 -72.5314 28 -72.1905 29 -72.6427 30 -72.4229
31 -41.2032 32 -41.1254 33 -43.0903 34 -40.9421 35 -40.9150
36 -40.9707 37 -40.9940 38 -40.9605 39 -40.9797 40 -44.1343
41 -43.7804 42 -39.8938 43 -39.8065 44 -40.0028 45 -39.9859
46 -39.9031 47 -39.9839 48 -43.0533 49 -43.0833 50 -43.2005
51 -43.2201 52 -42.1200 53 -42.0532 54 -44.0745 55 -41.7029
56 -41.6391 57 -41.7357 58 -42.1527 59 -42.1230 60 -42.1059
61 -45.2114 62 -45.0225 63 -40.1682 64 -40.1488 65 -40.1245
66 -40.0844 67 -40.0978 68 -40.0819 69 -43.3880 70 -43.3377
71 -43.1610 72 -43.1838
E-fermi : -5.3755 XC(G=0): -1.0356 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4505 2.00000
2 -24.8967 2.00000
3 -24.6168 2.00000
4 -24.2980 2.00000
5 -24.0784 2.00000
6 -23.8680 2.00000
7 -23.7202 2.00000
8 -23.2619 2.00000
9 -20.8154 2.00000
10 -20.6951 2.00000
11 -20.5734 2.00000
12 -20.5113 2.00000
13 -19.8266 2.00000
14 -19.7285 2.00000
15 -17.6388 2.00000
16 -17.1527 2.00000
17 -16.7510 2.00000
18 -16.6556 2.00000
19 -16.1470 2.00000
20 -15.8519 2.00000
21 -14.2181 2.00000
22 -13.8040 2.00000
23 -13.4684 2.00000
24 -13.0614 2.00000
25 -12.9987 2.00000
26 -12.9279 2.00000
27 -12.7091 2.00000
28 -12.6169 2.00000
29 -12.2060 2.00000
30 -12.1529 2.00000
31 -11.7848 2.00000
32 -11.6359 2.00000
33 -11.6237 2.00000
34 -11.5868 2.00000
35 -11.4759 2.00000
36 -11.3776 2.00000
37 -10.9443 2.00000
38 -10.6013 2.00000
39 -10.4536 2.00000
40 -10.4105 2.00000
41 -10.2104 2.00000
42 -10.0987 2.00000
43 -9.8808 2.00000
44 -9.8001 2.00000
45 -9.7660 2.00000
46 -9.7301 2.00000
47 -9.6276 2.00000
48 -9.5509 2.00000
49 -9.4954 2.00000
50 -9.4509 2.00000
51 -9.2784 2.00000
52 -9.1950 2.00000
53 -9.1537 2.00000
54 -9.0279 2.00000
55 -8.9335 2.00000
56 -8.8526 2.00000
57 -8.8090 2.00000
58 -8.7992 2.00000
59 -8.5968 2.00000
60 -8.5380 2.00000
61 -8.5139 2.00000
62 -8.4639 2.00000
63 -8.4277 2.00000
64 -8.3091 2.00000
65 -8.2557 2.00000
66 -8.1661 2.00000
67 -7.9962 2.00000
68 -7.8280 2.00000
69 -7.8159 2.00000
70 -7.6052 2.00000
71 -7.5919 2.00000
72 -7.4979 2.00000
73 -7.4326 2.00000
74 -7.3612 2.00000
75 -7.2669 2.00000
76 -7.2377 2.00000
77 -7.2151 2.00000
78 -7.1822 2.00000
79 -7.0394 2.00000
80 -6.8045 2.00000
81 -6.6980 2.00000
82 -6.4959 2.00000
83 -6.4485 2.00000
84 -6.3720 2.00000
85 -6.2751 2.00000
86 -6.2368 2.00000
87 -6.1357 2.00000
88 -5.7793 2.01504
89 -5.5864 2.05974
90 -5.5733 2.04779
91 -5.5543 2.02055
92 -5.4994 1.85688
93 -1.0853 -0.00000
94 -0.6180 -0.00000
95 -0.4393 -0.00000
96 -0.3780 -0.00000
97 -0.3438 -0.00000
98 -0.2120 -0.00000
99 -0.1235 -0.00000
100 0.1056 0.00000
101 0.1331 0.00000
102 0.1423 0.00000
103 0.1884 0.00000
104 0.2932 0.00000
105 0.3234 0.00000
106 0.3819 0.00000
107 0.4169 0.00000
108 0.4452 0.00000
109 0.4829 0.00000
110 0.5210 0.00000
111 0.5559 0.00000
112 0.5912 0.00000
113 0.6297 0.00000
114 0.6319 0.00000
115 0.7188 0.00000
116 0.7293 0.00000
117 0.7478 0.00000
118 0.7792 0.00000
119 0.8145 0.00000
120 0.8627 0.00000
121 0.8894 0.00000
122 0.9256 0.00000
123 0.9444 0.00000
124 0.9525 0.00000
125 0.9898 0.00000
126 1.0274 0.00000
127 1.0551 0.00000
128 1.0714 0.00000
129 1.0917 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
10.148 13.493 0.001 -0.003 -0.002 -0.002 0.010 0.005
13.493 17.941 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.288 -0.002 0.001 8.391 0.004 -0.002
-0.003 -0.004 -0.002 -4.284 -0.002 0.004 8.382 0.004
-0.002 -0.002 0.001 -0.002 -4.282 -0.002 0.004 8.380
-0.002 -0.003 8.391 0.004 -0.002 -18.553 -0.008 0.004
0.010 0.013 0.004 8.382 0.004 -0.008 -18.536 -0.007
0.005 0.006 -0.002 0.004 8.380 0.004 -0.007 -18.531
total augmentation occupancy for first ion, spin component: 1
7.325 -3.114 0.060 -0.175 -0.102 0.008 -0.027 -0.016
-3.114 1.350 -0.043 0.140 0.081 -0.004 0.015 0.009
0.060 -0.043 1.594 -0.003 0.000 0.140 0.005 -0.003
-0.175 0.140 -0.003 1.600 -0.009 0.005 0.129 0.003
-0.102 0.081 0.000 -0.009 1.610 -0.003 0.003 0.127
0.008 -0.004 0.140 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.016 0.009 -0.003 0.003 0.127 -0.000 0.001 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 4629.65382 5749.92677 5947.73423 1649.65112 975.27667 -2195.38065
Hartree 6372.21321 7820.16690 8480.41023 1386.17732 804.77447 -2013.16170
E(xc) -723.28029 -724.03383 -725.30668 0.71401 0.40315 -0.19829
Local -12936.03351-15546.80560-16464.18406 -3010.41275 -1752.64581 4212.89658
n-local -66.00288 -62.94910 -66.68400 0.71463 0.41680 0.45886
augment 8.26837 9.75934 13.55742 -1.33431 -1.11526 -0.11859
Kinetic 2694.18060 2730.47813 2789.84868 -23.74426 -27.31844 -4.58056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2379356 -10.6946530 -11.8614336 1.7657567 -0.2084340 -0.0843449
in kB -1.4665148 -1.9038589 -2.1115689 0.3143395 -0.0371054 -0.0150151
external PRESSURE = -1.8273142 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
-----------------------------------------------------------------------------------------------
0.120E+03 -.325E+02 0.113E+03 -.118E+03 0.318E+02 -.110E+03 -.170E+01 0.607E+00 -.304E+01 -.550E-02 -.653E-02 0.496E-01
0.185E+01 0.155E+03 -.773E+02 -.297E+01 -.152E+03 0.763E+02 0.107E+01 -.305E+01 0.901E+00 -.236E-02 0.624E-01 -.144E-01
0.390E+02 0.135E+03 0.276E+02 -.402E+02 -.132E+03 -.271E+02 0.105E+01 -.270E+01 -.551E+00 -.297E-01 0.206E-01 0.145E-01
-.192E+03 -.186E+02 0.562E+02 0.189E+03 0.188E+02 -.540E+02 0.296E+01 -.292E+00 -.216E+01 -.853E-02 0.458E-02 0.238E-02
-.113E+03 0.578E+02 -.177E+03 0.112E+03 -.570E+02 0.174E+03 0.792E+00 -.795E+00 0.264E+01 -.125E-01 0.590E-02 0.347E-02
-.129E+03 -.975E+02 -.139E+03 0.128E+03 0.968E+02 0.136E+03 0.919E+00 0.662E+00 0.265E+01 -.644E-02 -.848E-03 0.737E-03
0.363E+02 0.261E+02 -.181E+01 -.326E+02 -.272E+02 0.167E+01 -.350E+01 0.114E+01 0.237E+00 0.328E-01 0.175E-01 0.737E-02
0.761E+02 0.131E+02 0.479E+02 -.771E+02 -.161E+02 -.490E+02 0.115E+01 0.285E+01 0.111E+01 -.382E-01 -.438E-02 0.184E-01
0.174E+03 -.140E+03 -.223E+02 -.176E+03 0.142E+03 0.232E+02 0.241E+01 -.209E+01 -.985E+00 0.536E-01 0.303E-01 -.118E-01
0.625E+02 0.706E+02 -.137E+03 -.621E+02 -.716E+02 0.140E+03 -.402E+00 0.932E+00 -.229E+01 0.223E-01 -.423E-02 0.153E-01
0.907E+02 0.178E+03 0.978E+00 -.906E+02 -.180E+03 -.205E+01 -.899E-01 0.216E+01 0.107E+01 0.222E-01 -.914E-02 0.277E-02
-.136E+03 0.295E+01 -.462E+02 0.138E+03 -.950E+00 0.491E+02 -.208E+01 -.188E+01 -.283E+01 -.134E-01 0.624E-02 0.442E-02
-.135E+03 -.785E+02 -.325E+02 0.138E+03 0.770E+02 0.347E+02 -.240E+01 0.153E+01 -.224E+01 -.708E-02 0.123E-03 0.152E-02
-.135E+02 0.430E+02 0.189E+03 0.123E+02 -.444E+02 -.193E+03 0.125E+01 0.134E+01 0.360E+01 -.136E-01 0.204E-01 -.787E-03
0.352E+02 0.137E+03 -.686E+02 -.369E+02 -.139E+03 0.703E+02 0.162E+01 0.105E+01 -.175E+01 -.820E-02 0.825E-02 0.217E-01
-.143E+03 0.157E+03 -.510E+02 0.145E+03 -.158E+03 0.519E+02 -.171E+01 0.988E+00 -.953E+00 -.622E-03 -.290E-02 0.766E-02
0.925E+02 -.203E+03 -.279E+03 -.119E+03 0.210E+03 0.305E+03 0.265E+02 -.734E+01 -.266E+02 0.195E-01 -.379E-01 -.446E-01
0.175E+03 -.656E+02 0.655E+02 -.176E+03 0.638E+02 -.797E+02 0.803E+00 0.175E+01 0.143E+02 0.115E+00 0.328E-01 -.845E-03
0.663E+01 -.177E+03 -.233E+03 -.362E+02 0.178E+03 0.253E+03 0.296E+02 -.134E+01 -.195E+02 -.592E-01 -.218E-01 -.159E-02
0.146E+03 -.235E+03 0.265E+03 -.178E+03 0.254E+03 -.279E+03 0.311E+02 -.191E+02 0.141E+02 -.331E-01 -.225E-01 0.295E-01
0.446E+02 -.574E+02 0.174E+02 -.724E+02 0.355E+02 -.161E+02 0.279E+02 0.215E+02 -.121E+01 -.307E-01 0.307E-02 0.798E-02
-.129E+03 0.699E+02 0.993E+02 0.132E+03 -.720E+02 -.979E+02 -.338E+01 0.210E+01 -.133E+01 -.216E-01 0.223E-01 0.775E-02
0.776E+02 -.256E+03 0.341E+02 -.913E+02 0.226E+03 -.361E+02 0.138E+02 0.296E+02 0.203E+01 -.152E-01 -.575E-02 0.294E-02
-.228E+03 -.212E+03 0.190E+03 0.222E+03 0.200E+03 -.226E+03 0.623E+01 0.114E+02 0.358E+02 -.809E-02 -.158E-02 0.658E-03
0.132E+03 0.518E+02 -.533E+02 -.132E+03 -.528E+02 0.537E+02 -.728E+00 0.938E+00 -.420E+00 0.464E-01 0.152E-01 -.101E-02
0.145E+03 0.103E+03 0.161E+03 -.147E+03 -.118E+03 -.160E+03 0.126E+01 0.149E+02 -.137E+01 0.198E-01 0.153E-01 -.911E-02
0.195E+03 -.205E+02 -.108E+03 -.191E+03 0.115E+02 0.119E+03 -.409E+01 0.902E+01 -.114E+02 0.108E-02 0.914E-02 0.418E-02
-.654E+02 0.134E+03 0.332E+02 0.656E+02 -.135E+03 -.339E+02 -.219E+00 0.901E+00 0.624E+00 -.728E-02 0.149E-01 0.969E-02
-.253E+03 0.612E+02 0.567E+02 0.256E+03 -.725E+02 -.516E+02 -.310E+01 0.113E+02 -.515E+01 -.363E-03 0.640E-02 -.114E-02
0.723E+02 0.177E+03 0.791E+02 -.779E+02 -.182E+03 -.659E+02 0.557E+01 0.443E+01 -.130E+02 -.786E-02 0.262E-02 -.878E-02
0.420E+02 0.360E+02 0.707E+02 -.434E+02 -.394E+02 -.745E+02 0.147E+01 0.338E+01 0.377E+01 0.446E-02 0.832E-02 0.152E-01
0.545E+02 -.717E+02 0.390E+02 -.568E+02 0.764E+02 -.403E+02 0.226E+01 -.464E+01 0.127E+01 0.609E-02 -.122E-01 0.105E-01
-.584E+02 -.639E+02 -.352E+02 0.657E+02 0.670E+02 0.342E+02 -.734E+01 -.313E+01 0.103E+01 -.191E-01 -.123E-01 -.306E-02
0.156E+02 0.758E+02 0.282E+02 -.168E+02 -.796E+02 -.318E+02 0.126E+01 0.379E+01 0.357E+01 0.477E-02 0.158E-01 0.625E-02
0.201E+02 0.453E+02 -.704E+02 -.223E+02 -.467E+02 0.751E+02 0.228E+01 0.137E+01 -.466E+01 0.740E-02 0.114E-01 -.116E-01
-.492E+02 0.375E+02 -.336E+02 0.545E+02 -.376E+02 0.344E+02 -.531E+01 0.154E+00 -.765E+00 -.125E-01 0.950E-02 -.342E-02
-.307E+02 0.261E+02 0.127E+01 0.362E+02 -.252E+02 -.152E+01 -.547E+01 -.104E+01 0.274E+00 -.784E-02 0.285E-02 0.252E-02
0.281E+02 0.495E+02 0.641E+02 -.294E+02 -.518E+02 -.686E+02 0.125E+01 0.229E+01 0.460E+01 -.487E-02 0.539E-02 0.523E-02
0.869E+01 0.672E+02 -.427E+02 -.962E+01 -.706E+02 0.465E+02 0.813E+00 0.344E+01 -.399E+01 -.703E-02 0.629E-02 0.175E-02
-.787E+02 -.523E+02 -.508E+02 0.866E+02 0.547E+02 0.518E+02 -.785E+01 -.240E+01 -.105E+01 -.858E-02 -.287E-02 -.521E-03
-.584E+02 -.339E+02 0.633E+02 0.665E+02 0.339E+02 -.654E+02 -.803E+01 -.106E+00 0.196E+01 -.557E-02 -.160E-02 0.351E-02
0.268E+02 -.497E+02 -.381E+02 -.269E+02 0.515E+02 0.406E+02 0.459E-01 -.187E+01 -.245E+01 0.989E-02 0.415E-02 -.218E-02
0.545E+02 -.403E+02 0.319E+02 -.562E+02 0.415E+02 -.341E+02 0.178E+01 -.118E+01 0.223E+01 0.702E-02 0.507E-02 -.136E-02
0.230E+02 0.527E+02 -.278E+02 -.234E+02 -.557E+02 0.283E+02 0.418E+00 0.303E+01 -.494E+00 0.273E-02 -.413E-02 0.273E-02
-.651E+01 -.645E+01 -.515E+02 0.848E+01 0.765E+01 0.536E+02 -.199E+01 -.120E+01 -.208E+01 0.763E-02 0.206E-02 0.282E-02
-.115E+02 0.554E+02 -.209E+01 0.141E+02 -.569E+02 0.228E+01 -.267E+01 0.152E+01 -.189E+00 0.917E-02 -.633E-04 0.975E-03
0.485E+02 0.504E+02 -.472E+01 -.508E+02 -.523E+02 0.552E+01 0.230E+01 0.189E+01 -.804E+00 -.396E-03 -.427E-02 0.711E-03
-.300E+02 -.310E+01 0.685E+02 0.358E+02 0.509E+01 -.724E+02 -.575E+01 -.200E+01 0.387E+01 0.128E-01 0.576E-02 -.566E-02
0.888E+02 -.226E+02 0.490E+02 -.947E+02 0.258E+02 -.514E+02 0.597E+01 -.324E+01 0.240E+01 -.544E-02 0.607E-02 -.522E-02
0.339E+02 -.795E+02 -.320E+02 -.341E+02 0.865E+02 0.337E+02 0.162E+00 -.700E+01 -.169E+01 0.664E-03 0.101E-01 0.273E-02
0.935E+02 0.173E+02 0.232E+02 -.995E+02 -.193E+02 -.267E+02 0.597E+01 0.199E+01 0.348E+01 -.751E-02 -.114E-02 -.320E-02
-.994E+02 0.155E+02 -.727E+01 0.104E+03 -.173E+02 0.854E+01 -.481E+01 0.180E+01 -.132E+01 -.183E-02 0.149E-02 0.607E-03
-.375E+02 -.845E+01 0.840E+02 0.374E+02 0.848E+01 -.893E+02 0.153E+00 -.233E-01 0.530E+01 -.206E-02 0.130E-02 0.451E-03
0.792E+01 -.912E+02 0.101E+02 -.721E+01 0.997E+02 -.106E+02 -.431E+00 -.803E+01 0.528E+00 -.427E-02 0.179E-03 0.994E-03
-.784E+02 0.385E+02 -.388E+02 0.831E+02 -.412E+02 0.391E+02 -.468E+01 0.264E+01 -.257E+00 -.251E-02 0.179E-02 0.131E-02
0.168E+02 0.518E+02 -.568E+02 -.207E+02 -.553E+02 0.583E+02 0.386E+01 0.349E+01 -.151E+01 -.383E-02 0.189E-02 0.837E-03
-.254E+02 -.292E+02 -.777E+02 0.255E+02 0.330E+02 0.814E+02 -.103E+00 -.390E+01 -.366E+01 -.299E-02 0.753E-03 0.270E-03
-.159E+02 -.771E+02 -.412E+02 0.152E+02 0.822E+02 0.426E+02 0.758E+00 -.512E+01 -.140E+01 -.138E-02 -.903E-03 0.314E-04
-.872E+02 -.609E+01 -.331E+02 0.924E+02 0.498E+01 0.339E+02 -.522E+01 0.111E+01 -.747E+00 -.177E-02 0.141E-03 0.165E-03
-.333E+00 0.609E+01 -.712E+02 -.244E+01 -.906E+01 0.747E+02 0.277E+01 0.297E+01 -.356E+01 -.176E-02 0.508E-04 -.178E-03
0.396E+02 -.125E+03 0.879E+01 -.425E+02 0.133E+03 -.924E+01 0.292E+01 -.779E+01 0.446E+00 -.228E-02 -.964E-03 0.417E-03
-.828E+02 -.965E+02 -.177E+02 0.875E+02 0.103E+03 0.207E+02 -.469E+01 -.620E+01 -.298E+01 -.128E-02 -.563E-03 -.464E-04
0.351E+02 0.100E+02 0.465E+02 -.380E+02 -.101E+02 -.474E+02 0.296E+01 0.440E-01 0.899E+00 -.426E-02 0.447E-02 0.152E-03
-.320E+02 -.453E+01 0.643E+02 0.339E+02 0.520E+01 -.667E+02 -.182E+01 -.665E+00 0.242E+01 -.221E-02 0.339E-02 -.185E-02
-.127E+02 0.540E+02 -.349E+02 0.139E+02 -.561E+02 0.368E+02 -.118E+01 0.212E+01 -.191E+01 -.783E-03 -.153E-02 0.468E-02
0.341E+02 0.193E+02 -.230E+02 -.364E+02 -.177E+02 0.243E+02 0.232E+01 -.157E+01 -.138E+01 -.499E-02 0.432E-02 0.452E-02
-.375E+02 0.242E+02 -.495E+02 0.381E+02 -.240E+02 0.525E+02 -.569E+00 -.223E+00 -.301E+01 -.588E-03 0.112E-03 0.375E-02
-.324E+02 0.597E+02 0.877E+01 0.327E+02 -.626E+02 -.961E+01 -.271E+00 0.293E+01 0.848E+00 0.386E-03 -.281E-02 0.412E-03
-.757E+02 -.481E+02 -.250E+02 0.786E+02 0.538E+02 0.283E+02 -.292E+01 -.574E+01 -.326E+01 0.154E-02 0.436E-02 0.187E-02
-.477E+02 0.609E+01 0.874E+02 0.484E+02 -.574E+01 -.944E+02 -.703E+00 -.357E+00 0.715E+01 0.524E-03 0.115E-02 -.455E-02
0.602E+02 -.471E+01 0.611E+02 -.651E+02 0.801E+01 -.655E+02 0.485E+01 -.327E+01 0.430E+01 -.948E-02 0.545E-02 -.732E-02
-.312E+02 0.782E+02 0.506E+02 0.350E+02 -.835E+02 -.542E+02 -.368E+01 0.515E+01 0.355E+01 0.362E-02 -.830E-02 -.640E-02
-----------------------------------------------------------------------------------------------
-.104E+03 -.572E+02 0.673E+01 0.369E-12 0.213E-12 0.568E-13 0.104E+03 0.569E+02 -.686E+01 -.455E-01 0.250E+00 0.137E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.03126 11.41813 6.18183 -0.179050 -0.056924 0.045733
10.89880 9.18107 8.36203 -0.056039 -0.004405 -0.029902
13.77188 9.98966 5.89828 -0.169190 -0.117185 -0.053215
18.71453 12.44013 5.26090 0.092520 -0.026639 0.024954
17.73648 10.54529 7.55054 0.033558 0.021320 -0.011277
19.06903 14.54622 7.56966 0.014780 0.007613 0.020558
10.32954 10.88506 7.83875 0.281356 0.061592 0.112183
12.87185 11.62337 6.11645 0.108131 -0.132045 0.005510
7.16906 10.93791 8.35536 0.206809 0.175914 -0.110250
5.90556 9.21377 10.47884 0.055539 -0.034721 0.070518
6.59518 8.02606 7.74073 0.052933 -0.065313 0.007330
17.43938 11.19124 5.82576 -0.149142 0.126358 -0.000777
18.53005 14.20610 5.81222 0.011714 -0.003549 -0.004114
17.23171 8.69085 3.72394 -0.004631 -0.061545 0.039352
16.29831 6.00220 4.72441 -0.050649 -0.042678 -0.106060
19.24428 6.61983 4.74969 -0.010296 0.003541 -0.014212
10.72459 12.02059 8.98114 -0.014477 -0.017537 -0.036031
8.68567 10.84901 7.73550 -0.412758 -0.033018 0.040715
13.26248 12.33286 7.59373 -0.041856 -0.035482 0.069248
13.24423 12.67371 4.87902 -0.158280 -0.037947 -0.012487
15.97245 11.98382 5.74624 0.016300 -0.375621 0.047464
17.42438 9.90233 4.81654 -0.008530 0.078528 0.024298
16.88169 14.50594 5.63961 0.082229 0.068531 0.004651
19.35831 15.19286 4.76429 0.015092 0.034500 -0.028256
6.58030 9.37972 8.86773 -0.040039 -0.086746 0.001914
6.41327 8.44738 6.08408 0.000707 0.013318 -0.010124
4.39257 9.99293 10.78321 0.000641 0.008767 -0.014818
17.60718 7.12652 4.37017 -0.011940 0.079433 -0.007834
20.47389 7.54454 3.98212 0.024452 0.034581 -0.068847
15.58223 5.13826 3.41450 0.046598 0.094460 0.223061
10.73189 10.70310 5.39775 0.001629 -0.014718 -0.025617
10.56467 12.38326 5.92643 -0.034888 0.064818 -0.017363
11.62182 12.38711 8.83589 -0.036299 -0.022448 -0.000943
10.63822 8.40910 7.62174 0.006179 -0.015167 0.004009
10.42684 8.90414 9.31734 -0.002766 -0.003270 0.004667
11.98830 9.15597 8.51067 0.016034 0.002846 0.006577
14.84435 10.18172 5.85207 0.003257 -0.077631 0.018947
13.49764 9.51295 4.93973 -0.092268 -0.019619 0.179769
13.59245 9.28325 6.72575 -0.128174 0.032711 -0.138062
14.18800 12.60653 7.69680 0.037848 -0.059398 -0.012192
14.19202 12.67284 4.66717 0.082045 -0.109024 -0.101245
7.11836 11.82503 9.55841 -0.006161 -0.015201 -0.009312
6.30304 11.50362 7.27971 0.006002 -0.021710 0.016681
5.70557 7.75074 10.69400 0.003663 0.028737 -0.010949
6.85290 9.79688 11.47090 -0.011414 -0.004154 -0.028241
7.89440 7.29326 7.82862 -0.030051 0.022561 0.003871
5.46823 7.13202 8.14066 -0.003361 0.021689 -0.003393
7.22387 8.74221 5.54497 -0.003436 -0.002538 0.005333
5.57431 8.91703 5.75277 -0.006212 0.009320 -0.007371
4.37005 10.98536 11.00645 0.002449 0.007736 0.000942
3.55259 9.71822 10.27890 -0.009113 -0.001962 -0.001270
19.71337 12.07269 5.54241 0.127884 0.050726 -0.047232
18.67397 12.45108 4.15735 0.050903 0.005144 -0.017925
16.05146 12.95540 5.68161 0.271747 0.465944 -0.008217
18.69857 10.01275 7.59449 0.007073 -0.022429 0.048938
16.94778 9.83836 7.85010 0.002220 0.016072 -0.029445
17.76022 11.35797 8.29299 0.007508 -0.012473 -0.007956
18.91151 15.60188 7.84208 -0.000733 -0.002355 0.001392
20.13691 14.31811 7.70975 -0.001333 0.000002 0.005166
18.50019 13.93521 8.28645 -0.002521 -0.001390 -0.001289
16.56444 15.42140 5.59447 0.001435 0.010701 -0.005214
19.89488 15.90707 5.13908 0.013064 0.028127 -0.000807
15.80230 8.64975 3.29305 0.012947 0.008069 0.004837
18.10926 9.01051 2.56313 0.007680 0.008431 -0.010385
16.89728 4.98633 5.63956 -0.002418 -0.004401 0.011103
15.19341 6.76200 5.37173 -0.003126 -0.002353 -0.001651
19.52278 6.74191 6.21189 0.002139 0.003347 0.010230
19.35904 5.19112 4.32682 0.002230 0.012604 0.006196
20.87519 8.35974 4.43650 -0.004863 -0.017278 -0.007980
20.56550 7.60260 2.97003 -0.012177 -0.003910 0.075255
14.91606 5.60159 2.80541 -0.072273 0.038231 -0.071019
16.10386 4.42956 2.91039 0.061171 -0.081491 -0.068118
-----------------------------------------------------------------------------------
total drift: -0.018960 -0.009514 0.003108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4771824303 eV
energy without entropy= -383.5331915536 energy(sigma->0) = -383.49585214
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.499 0.013 2.183
2 0.672 1.504 0.017 2.193
3 0.673 1.506 0.017 2.195
4 0.672 1.499 0.013 2.184
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.194
7 0.667 0.959 0.334 1.960
8 0.673 0.959 0.315 1.947
9 0.673 0.964 0.274 1.911
10 0.679 0.981 0.235 1.895
11 0.680 0.981 0.236 1.896
12 0.665 0.960 0.337 1.961
13 0.672 0.959 0.317 1.949
14 0.671 0.963 0.276 1.911
15 0.678 0.981 0.236 1.895
16 0.679 0.979 0.239 1.897
17 1.244 2.946 0.011 4.200
18 1.233 2.979 0.004 4.217
19 1.243 2.946 0.010 4.200
20 1.247 2.941 0.011 4.200
21 1.244 2.961 0.010 4.215
22 1.230 2.989 0.004 4.222
23 1.240 2.958 0.010 4.207
24 1.245 2.946 0.011 4.201
25 0.977 2.189 0.006 3.171
26 0.962 2.240 0.014 3.216
27 0.965 2.231 0.014 3.210
28 0.974 2.196 0.006 3.176
29 0.959 2.244 0.013 3.216
30 0.963 2.240 0.014 3.217
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.164 0.002 0.000 0.166
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.154 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.09 55.82 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 336.169
User time (sec): 329.659
System time (sec): 6.510
Elapsed time (sec): 336.292
Maximum memory used (kb): 2974840.
Average memory used (kb): N/A
Minor page faults: 286046
Major page faults: 0
Voluntary context switches: 3789