iterations/neb0_image08_iter18_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:32:58
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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.375 0.416 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.465 0.515 0.411- 39 1.09 37 1.10 38 1.10 8 1.84
4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.518 0.393 0.464- 55 1.08 57 1.10 56 1.11 12 1.85
6 0.503 0.258 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.492 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.571 0.418- 20 1.67 19 1.69 3 1.84 1 1.86
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.183 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.389 0.426- 21 1.65 22 1.66 5 1.85 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.641 0.511 0.459- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.632 0.619 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.347 0.553 0.610- 33 0.98 7 1.65
18 0.291 0.470 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.516- 40 0.97 8 1.69
20 0.417 0.621 0.329- 41 0.97 8 1.67
21 0.606 0.341 0.494- 54 0.98 12 1.65
22 0.597 0.466 0.430- 14 1.65 12 1.66
23 0.579 0.230 0.385- 61 0.97 13 1.67
24 0.593 0.231 0.210- 62 0.97 13 1.67
25 0.219 0.397 0.589- 9 1.74 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.592 0.486- 14 1.73 16 1.75 15 1.76
29 0.613 0.626 0.297- 70 1.02 69 1.02 16 1.72
30 0.685 0.639 0.633- 72 1.02 71 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.10
32 0.337 0.562 0.401- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.375 0.522- 2 1.10
35 0.362 0.398 0.634- 2 1.10
36 0.411 0.427 0.578- 2 1.10
37 0.498 0.539 0.413- 3 1.10
38 0.463 0.483 0.352- 3 1.10
39 0.463 0.484 0.471- 3 1.09
40 0.445 0.641 0.525- 19 0.97
41 0.446 0.627 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.503 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.206 0.417 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.389 0.263- 4 1.10
53 0.615 0.362 0.288- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.501 0.424 0.415- 5 1.08
56 0.515 0.419 0.529- 5 1.11
57 0.499 0.346 0.467- 5 1.10
58 0.493 0.205 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.49
66 0.616 0.567 0.658- 15 1.49
67 0.552 0.645 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.02
72 0.702 0.678 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.362083720 0.525645740 0.423562220
0.375072270 0.416411190 0.569972460
0.464835100 0.515442710 0.411483260
0.579696640 0.357231740 0.308072120
0.517978100 0.393048570 0.464394520
0.502662200 0.257639230 0.266786280
0.343352440 0.492324230 0.534708670
0.416208580 0.571026030 0.418070840
0.238130990 0.475903290 0.557250880
0.182507750 0.392930730 0.680587450
0.234125870 0.327215200 0.524690290
0.576538750 0.388956340 0.426027100
0.563558920 0.268187480 0.290374540
0.640947240 0.510519150 0.459026960
0.632048800 0.619464200 0.596503710
0.601658100 0.645422830 0.407060540
0.346690290 0.552581100 0.609867640
0.290535430 0.470216900 0.526650990
0.418762290 0.612840160 0.515546170
0.416780390 0.621252540 0.329239560
0.605683150 0.340817840 0.493948510
0.597184900 0.465736840 0.430304870
0.578859820 0.229567250 0.384608050
0.593267010 0.231351370 0.210443060
0.218531130 0.397224800 0.588706170
0.235354160 0.339513380 0.411063990
0.134960100 0.441224980 0.673444430
0.625504230 0.591627940 0.485984670
0.612820710 0.626017290 0.297410430
0.684859510 0.639373230 0.632953480
0.362135280 0.485181860 0.373522840
0.337031890 0.562410280 0.401454350
0.370455320 0.584790250 0.596824320
0.371728160 0.375379470 0.521540160
0.362402800 0.398333370 0.634490100
0.410773980 0.427356020 0.578292370
0.497872720 0.539295640 0.412584860
0.463266890 0.482648950 0.352292690
0.463328430 0.483508770 0.470661720
0.444568200 0.641415440 0.524693150
0.446214350 0.627381380 0.303199390
0.232413730 0.521635430 0.635222820
0.212677020 0.502555690 0.479520400
0.169638420 0.321253170 0.688741120
0.205557150 0.417326800 0.762453800
0.280060570 0.305568520 0.549631220
0.200986540 0.273841300 0.545056200
0.261770300 0.363638270 0.383210930
0.206865570 0.350314880 0.377160960
0.134798400 0.488851870 0.697123630
0.112310800 0.435307320 0.623608720
0.560115630 0.389115860 0.262518090
0.614888380 0.362432590 0.288368360
0.602058350 0.293932880 0.476151340
0.501235530 0.423533870 0.414873180
0.515023090 0.419467300 0.529362960
0.499462380 0.345599130 0.466558950
0.493342050 0.204507120 0.262175240
0.493374260 0.281741490 0.203412170
0.482247400 0.280447180 0.319608210
0.581559150 0.181235150 0.382417140
0.580050250 0.227216700 0.151760150
0.663082990 0.481932820 0.539618180
0.672747800 0.510310030 0.382333570
0.604547710 0.681497450 0.602883820
0.615710180 0.566515620 0.657900430
0.551859230 0.644601890 0.414574200
0.618612660 0.714325380 0.425003970
0.596417190 0.587796640 0.267273790
0.644315610 0.629762350 0.273156310
0.706261670 0.602017410 0.650576730
0.701865320 0.678428470 0.605529870
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)
0.36208372 0.52564574 0.42356222
0.37507227 0.41641119 0.56997246
0.46483510 0.51544271 0.41148326
0.57969664 0.35723174 0.30807212
0.51797810 0.39304857 0.46439452
0.50266220 0.25763923 0.26678628
0.34335244 0.49232423 0.53470867
0.41620858 0.57102603 0.41807084
0.23813099 0.47590329 0.55725088
0.18250775 0.39293073 0.68058745
0.23412587 0.32721520 0.52469029
0.57653875 0.38895634 0.42602710
0.56355892 0.26818748 0.29037454
0.64094724 0.51051915 0.45902696
0.63204880 0.61946420 0.59650371
0.60165810 0.64542283 0.40706054
0.34669029 0.55258110 0.60986764
0.29053543 0.47021690 0.52665099
0.41876229 0.61284016 0.51554617
0.41678039 0.62125254 0.32923956
0.60568315 0.34081784 0.49394851
0.59718490 0.46573684 0.43030487
0.57885982 0.22956725 0.38460805
0.59326701 0.23135137 0.21044306
0.21853113 0.39722480 0.58870617
0.23535416 0.33951338 0.41106399
0.13496010 0.44122498 0.67344443
0.62550423 0.59162794 0.48598467
0.61282071 0.62601729 0.29741043
0.68485951 0.63937323 0.63295348
0.36213528 0.48518186 0.37352284
0.33703189 0.56241028 0.40145435
0.37045532 0.58479025 0.59682432
0.37172816 0.37537947 0.52154016
0.36240280 0.39833337 0.63449010
0.41077398 0.42735602 0.57829237
0.49787272 0.53929564 0.41258486
0.46326689 0.48264895 0.35229269
0.46332843 0.48350877 0.47066172
0.44456820 0.64141544 0.52469315
0.44621435 0.62738138 0.30319939
0.23241373 0.52163543 0.63522282
0.21267702 0.50255569 0.47952040
0.16963842 0.32125317 0.68874112
0.20555715 0.41732680 0.76245380
0.28006057 0.30556852 0.54963122
0.20098654 0.27384130 0.54505620
0.26177030 0.36363827 0.38321093
0.20686557 0.35031488 0.37716096
0.13479840 0.48885187 0.69712363
0.11231080 0.43530732 0.62360872
0.56011563 0.38911586 0.26251809
0.61488838 0.36243259 0.28836836
0.60205835 0.29393288 0.47615134
0.50123553 0.42353387 0.41487318
0.51502309 0.41946730 0.52936296
0.49946238 0.34559913 0.46655895
0.49334205 0.20450712 0.26217524
0.49337426 0.28174149 0.20341217
0.48224740 0.28044718 0.31960821
0.58155915 0.18123515 0.38241714
0.58005025 0.22721670 0.15176015
0.66308299 0.48193282 0.53961818
0.67274780 0.51031003 0.38233357
0.60454771 0.68149745 0.60288382
0.61571018 0.56651562 0.65790043
0.55185923 0.64460189 0.41457420
0.61861266 0.71432538 0.42500397
0.59641719 0.58779664 0.26727379
0.64431561 0.62976235 0.27315631
0.70626167 0.60201741 0.65057673
0.70186532 0.67842847 0.60552987
position of ions in cartesian coordinates (Angst):
10.86251160 10.51291480 6.35343330
11.25216810 8.32822380 8.54958690
13.94505300 10.30885420 6.17224890
17.39089920 7.14463480 4.62108180
15.53934300 7.86097140 6.96591780
15.07986600 5.15278460 4.00179420
10.30057320 9.84648460 8.02063005
12.48625740 11.42052060 6.27106260
7.14392970 9.51806580 8.35876320
5.47523250 7.85861460 10.20881175
7.02377610 6.54430400 7.87035435
17.29616250 7.77912680 6.39040650
16.90676760 5.36374960 4.35561810
19.22841720 10.21038300 6.88540440
18.96146400 12.38928400 8.94755565
18.04974300 12.90845660 6.10590810
10.40070870 11.05162200 9.14801460
8.71606290 9.40433800 7.89976485
12.56286870 12.25680320 7.73319255
12.50341170 12.42505080 4.93859340
18.17049450 6.81635680 7.40922765
17.91554700 9.31473680 6.45457305
17.36579460 4.59134500 5.76912075
17.79801030 4.62702740 3.15664590
6.55593390 7.94449600 8.83059255
7.06062480 6.79026760 6.16595985
4.04880300 8.82449960 10.10166645
18.76512690 11.83255880 7.28977005
18.38462130 12.52034580 4.46115645
20.54578530 12.78746460 9.49430220
10.86405840 9.70363720 5.60284260
10.11095670 11.24820560 6.02181525
11.11365960 11.69580500 8.95236480
11.15184480 7.50758940 7.82310240
10.87208400 7.96666740 9.51735150
12.32321940 8.54712040 8.67438555
14.93618160 10.78591280 6.18877290
13.89800670 9.65297900 5.28439035
13.89985290 9.67017540 7.05992580
13.33704600 12.82830880 7.87039725
13.38643050 12.54762760 4.54799085
6.97241190 10.43270860 9.52834230
6.38031060 10.05111380 7.19280600
5.08915260 6.42506340 10.33111680
6.16671450 8.34653600 11.43680700
8.40181710 6.11137040 8.24446830
6.02959620 5.47682600 8.17584300
7.85310900 7.27276540 5.74816395
6.20596710 7.00629760 5.65741440
4.04395200 9.77703740 10.45685445
3.36932400 8.70614640 9.35413080
16.80346890 7.78231720 3.93777135
18.44665140 7.24865180 4.32552540
18.06175050 5.87865760 7.14227010
15.03706590 8.47067740 6.22309770
15.45069270 8.38934600 7.94044440
14.98387140 6.91198260 6.99838425
14.80026150 4.09014240 3.93262860
14.80122780 5.63482980 3.05118255
14.46742200 5.60894360 4.79412315
17.44677450 3.62470300 5.73625710
17.40150750 4.54433400 2.27640225
19.89248970 9.63865640 8.09427270
20.18243400 10.20620060 5.73500355
18.13643130 13.62994900 9.04325730
18.47130540 11.33031240 9.86850645
16.55577690 12.89203780 6.21861300
18.55837980 14.28650760 6.37505955
17.89251570 11.75593280 4.00910685
19.32946830 12.59524700 4.09734465
21.18785010 12.04034820 9.75865095
21.05595960 13.56856940 9.08294805
--------------------------------------------------------------------------------------------------------
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 1508447. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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 2384
Maximum index for augmentation-charges 4251 (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 : 322
total energy-change (2. order) : 0.1508698E+04 (-0.4355436E+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 = 15718.62001119
-Hartree energ DENC = -21234.28464760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23537994
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00043240
eigenvalues EBANDS = -1045.72308976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.69803835 eV
energy without entropy = 1508.69760595 energy(sigma->0) = 1508.69789421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1256143E+04 (-0.1178723E+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 = 15718.62001119
-Hartree energ DENC = -21234.28464760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23537994
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01213200
eigenvalues EBANDS = -2301.87792267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.55490505 eV
energy without entropy = 252.54277304 energy(sigma->0) = 252.55086104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6101359E+03 (-0.6055701E+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 = 15718.62001119
-Hartree energ DENC = -21234.28464760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23537994
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02159682
eigenvalues EBANDS = -2912.02332440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.58103187 eV
energy without entropy = -357.60262869 energy(sigma->0) = -357.58823081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7524075E+02 (-0.7489575E+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 = 15718.62001119
-Hartree energ DENC = -21234.28464760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23537994
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03021352
eigenvalues EBANDS = -2987.27268948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.82178024 eV
energy without entropy = -432.85199376 energy(sigma->0) = -432.83185142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1726834E+01 (-0.1723816E+01)
number of electron 184.0000076 magnetization
augmentation part 8.2803191 magnetization
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -21234.28464760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23537994
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030297
eigenvalues EBANDS = -2988.99961333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54861465 eV
energy without entropy = -434.57891762 energy(sigma->0) = -434.55871564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4593661E+02 (-0.1494590E+02)
number of electron 184.0000068 magnetization
augmentation part 6.3870406 magnetization
Broyden mixing:
rms(total) = 0.20852E+01 rms(broyden)= 0.20844E+01
rms(prec ) = 0.21230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -21659.62401402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.50393318
PAW double counting = 10136.92030727 -9991.42253719
entropy T*S EENTRO = 0.04248043
eigenvalues EBANDS = -2537.89389073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.61200427 eV
energy without entropy = -388.65448470 energy(sigma->0) = -388.62616442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3515267E+01 (-0.1236808E+01)
number of electron 184.0000068 magnetization
augmentation part 6.0987939 magnetization
Broyden mixing:
rms(total) = 0.10405E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
1.2911 1.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -21799.70092487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.68930238
PAW double counting = 15059.54369195 -14914.76404840
entropy T*S EENTRO = 0.04448819
eigenvalues EBANDS = -2401.77096338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.09673735 eV
energy without entropy = -385.14122554 energy(sigma->0) = -385.11156674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1412876E+01 (-0.2480080E+00)
number of electron 184.0000069 magnetization
augmentation part 6.1915246 magnetization
Broyden mixing:
rms(total) = 0.42746E+00 rms(broyden)= 0.42740E+00
rms(prec ) = 0.44561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.2730 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -21870.79949977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.69156224
PAW double counting = 17311.11843435 -17166.56029647
entropy T*S EENTRO = 0.01997516
eigenvalues EBANDS = -2333.01575368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68386138 eV
energy without entropy = -383.70383654 energy(sigma->0) = -383.69051976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5607891E+00 (-0.6017703E-01)
number of electron 184.0000070 magnetization
augmentation part 6.1626272 magnetization
Broyden mixing:
rms(total) = 0.96526E-01 rms(broyden)= 0.96450E-01
rms(prec ) = 0.11551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
2.2797 1.0356 1.0356 1.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -21950.86720882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83670598
PAW double counting = 18986.20498648 -18841.94607839
entropy T*S EENTRO = 0.03631786
eigenvalues EBANDS = -2256.24951213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12307224 eV
energy without entropy = -383.15939010 energy(sigma->0) = -383.13517819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5305456E-01 (-0.1637656E-01)
number of electron 184.0000069 magnetization
augmentation part 6.1495508 magnetization
Broyden mixing:
rms(total) = 0.77427E-01 rms(broyden)= 0.77357E-01
rms(prec ) = 0.91768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
2.2686 1.2928 0.8699 0.9878 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -21972.88344302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43141424
PAW double counting = 19055.38200036 -18911.07406289
entropy T*S EENTRO = 0.04069793
eigenvalues EBANDS = -2234.82834109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07001768 eV
energy without entropy = -383.11071562 energy(sigma->0) = -383.08358366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.9077623E-02 (-0.7288898E-02)
number of electron 184.0000070 magnetization
augmentation part 6.1495550 magnetization
Broyden mixing:
rms(total) = 0.70134E-01 rms(broyden)= 0.69976E-01
rms(prec ) = 0.84651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
2.1267 1.7406 1.0979 1.0979 0.7691 0.5646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -21981.20227878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57928724
PAW double counting = 19049.10784954 -18904.76048490
entropy T*S EENTRO = 0.04313712
eigenvalues EBANDS = -2226.69016707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06094006 eV
energy without entropy = -383.10407718 energy(sigma->0) = -383.07531910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1927337E-01 (-0.4702748E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1497636 magnetization
Broyden mixing:
rms(total) = 0.41617E-01 rms(broyden)= 0.41398E-01
rms(prec ) = 0.55311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
2.4133 2.4133 1.0941 1.0941 0.9408 0.9408 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -21993.96274879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80052980
PAW double counting = 19032.26918581 -18887.87291080
entropy T*S EENTRO = 0.04034517
eigenvalues EBANDS = -2214.17778467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04166669 eV
energy without entropy = -383.08201186 energy(sigma->0) = -383.05511508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8946120E-02 (-0.3654981E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1485373 magnetization
Broyden mixing:
rms(total) = 0.42984E-01 rms(broyden)= 0.42830E-01
rms(prec ) = 0.51728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
2.4471 2.4471 1.1022 1.1022 0.9877 0.9877 0.3681 0.3274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22013.24236966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16442398
PAW double counting = 19028.83253484 -18884.38829985
entropy T*S EENTRO = 0.04189501
eigenvalues EBANDS = -2195.30262167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03272057 eV
energy without entropy = -383.07461558 energy(sigma->0) = -383.04668557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1475607E-02 (-0.2350758E-02)
number of electron 184.0000069 magnetization
augmentation part 6.1462087 magnetization
Broyden mixing:
rms(total) = 0.17721E-01 rms(broyden)= 0.17580E-01
rms(prec ) = 0.27484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
3.1044 2.5185 1.0247 1.0247 1.0740 1.0740 0.9314 0.3588 0.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22017.46570242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23780136
PAW double counting = 19029.08279408 -18884.63699205
entropy T*S EENTRO = 0.04079481
eigenvalues EBANDS = -2191.15165752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03124496 eV
energy without entropy = -383.07203977 energy(sigma->0) = -383.04484323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5521998E-02 (-0.6607338E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1453612 magnetization
Broyden mixing:
rms(total) = 0.15358E-01 rms(broyden)= 0.15332E-01
rms(prec ) = 0.21433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
3.3292 2.5001 1.3199 1.3199 1.0624 1.0624 1.0006 0.7057 0.3551 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22029.56624377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39078662
PAW double counting = 19001.15376634 -18856.68406780
entropy T*S EENTRO = 0.03947169
eigenvalues EBANDS = -2179.23219684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03676696 eV
energy without entropy = -383.07623865 energy(sigma->0) = -383.04992419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1198730E-01 (-0.5437853E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1439581 magnetization
Broyden mixing:
rms(total) = 0.11162E-01 rms(broyden)= 0.11133E-01
rms(prec ) = 0.15278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
3.8567 2.4695 1.9192 1.0668 1.0668 1.2366 1.1244 0.8884 0.7541 0.3534
0.3534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22037.11310224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45298426
PAW double counting = 18990.30923632 -18845.84013225
entropy T*S EENTRO = 0.04006474
eigenvalues EBANDS = -2171.75952186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04875426 eV
energy without entropy = -383.08881899 energy(sigma->0) = -383.06210917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1293505E-01 (-0.3060777E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1439230 magnetization
Broyden mixing:
rms(total) = 0.55381E-02 rms(broyden)= 0.55303E-02
rms(prec ) = 0.80900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
4.9750 2.5928 2.4732 1.1191 1.1191 1.1235 1.1235 0.9934 0.7966 0.7966
0.3537 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22044.66209222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49997394
PAW double counting = 18981.19723330 -18836.72687605
entropy T*S EENTRO = 0.03976432
eigenvalues EBANDS = -2164.27140939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06168930 eV
energy without entropy = -383.10145362 energy(sigma->0) = -383.07494408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8008546E-02 (-0.1159496E-03)
number of electron 184.0000069 magnetization
augmentation part 6.1439274 magnetization
Broyden mixing:
rms(total) = 0.54328E-02 rms(broyden)= 0.54305E-02
rms(prec ) = 0.66035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
5.3438 2.6179 2.4527 1.1637 1.1637 1.0895 1.0939 1.0939 0.9214 0.9214
0.6916 0.3536 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22048.66444342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51866303
PAW double counting = 18978.79901978 -18834.32810220
entropy T*S EENTRO = 0.03981899
eigenvalues EBANDS = -2160.29637082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06969785 eV
energy without entropy = -383.10951684 energy(sigma->0) = -383.08297085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.5243973E-02 (-0.3626614E-04)
number of electron 184.0000069 magnetization
augmentation part 6.1437236 magnetization
Broyden mixing:
rms(total) = 0.36409E-02 rms(broyden)= 0.36373E-02
rms(prec ) = 0.46212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
6.0135 2.8402 2.4596 1.5294 1.5294 1.0220 1.0220 1.1106 1.0415 1.0415
0.7700 0.7700 0.3536 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22049.78469600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51810367
PAW double counting = 18981.43398663 -18836.96155818
entropy T*S EENTRO = 0.03970398
eigenvalues EBANDS = -2159.18219871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07494182 eV
energy without entropy = -383.11464580 energy(sigma->0) = -383.08817648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7478263E-02 (-0.4528488E-04)
number of electron 184.0000069 magnetization
augmentation part 6.1436881 magnetization
Broyden mixing:
rms(total) = 0.20912E-02 rms(broyden)= 0.20904E-02
rms(prec ) = 0.26638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
6.6811 3.0218 2.3296 1.8770 1.2937 1.2937 0.9895 0.9895 1.0415 1.0415
0.8452 0.8452 0.7323 0.3536 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22050.99147221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51016179
PAW double counting = 18987.24234224 -18842.76816049
entropy T*S EENTRO = 0.03975713
eigenvalues EBANDS = -2157.97676534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08242009 eV
energy without entropy = -383.12217722 energy(sigma->0) = -383.09567246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2325094E-02 (-0.8820767E-05)
number of electron 184.0000069 magnetization
augmentation part 6.1437520 magnetization
Broyden mixing:
rms(total) = 0.16200E-02 rms(broyden)= 0.16188E-02
rms(prec ) = 0.20446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
7.1853 3.2580 2.1967 2.1967 1.4619 1.4619 1.0210 1.0210 1.1345 1.1345
0.9001 0.9001 0.8975 0.7329 0.3536 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22051.34236462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50631896
PAW double counting = 18987.21855648 -18842.74353698
entropy T*S EENTRO = 0.03977104
eigenvalues EBANDS = -2157.62520684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08474518 eV
energy without entropy = -383.12451622 energy(sigma->0) = -383.09800219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2709611E-02 (-0.1537910E-04)
number of electron 184.0000069 magnetization
augmentation part 6.1437845 magnetization
Broyden mixing:
rms(total) = 0.11804E-02 rms(broyden)= 0.11791E-02
rms(prec ) = 0.14420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6577
7.5296 3.7700 2.3410 2.3410 1.3221 1.3221 0.9927 0.9927 1.2039 1.0731
1.0731 0.9653 0.9653 0.8544 0.7276 0.3536 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22051.49108648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49958883
PAW double counting = 18986.92463325 -18842.44941288
entropy T*S EENTRO = 0.03975395
eigenvalues EBANDS = -2157.47264825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08745479 eV
energy without entropy = -383.12720874 energy(sigma->0) = -383.10070611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1151125E-02 (-0.4769581E-05)
number of electron 184.0000069 magnetization
augmentation part 6.1436861 magnetization
Broyden mixing:
rms(total) = 0.62573E-03 rms(broyden)= 0.62439E-03
rms(prec ) = 0.80943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
7.9932 4.3793 2.5267 2.5267 1.5090 1.5090 1.0639 1.0639 1.1952 1.1952
1.0425 1.0425 1.0293 0.8422 0.8422 0.7249 0.3536 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22051.61063524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49867309
PAW double counting = 18987.97475005 -18843.49977486
entropy T*S EENTRO = 0.03975669
eigenvalues EBANDS = -2157.35309242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08860592 eV
energy without entropy = -383.12836260 energy(sigma->0) = -383.10185814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8539863E-03 (-0.5070770E-05)
number of electron 184.0000069 magnetization
augmentation part 6.1436627 magnetization
Broyden mixing:
rms(total) = 0.62850E-03 rms(broyden)= 0.62741E-03
rms(prec ) = 0.71721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7294
8.2257 4.7917 2.5422 2.5422 1.5718 1.5718 1.1373 1.1373 1.0000 1.0000
1.1563 1.0671 1.0671 0.8841 0.8841 0.8416 0.7310 0.3536 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22051.63558297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49691259
PAW double counting = 18987.44208663 -18842.96709017
entropy T*S EENTRO = 0.03977481
eigenvalues EBANDS = -2157.32727758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08945990 eV
energy without entropy = -383.12923471 energy(sigma->0) = -383.10271817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1976605E-03 (-0.5517981E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1436500 magnetization
Broyden mixing:
rms(total) = 0.32350E-03 rms(broyden)= 0.32271E-03
rms(prec ) = 0.39967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7502
8.4688 4.9235 2.6374 2.6374 1.6238 1.6238 1.2495 1.2495 1.0327 1.0327
1.1831 1.1831 1.0366 1.0366 0.9287 0.8625 0.8625 0.7244 0.3536 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22051.64536475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49695990
PAW double counting = 18987.36644366 -18842.89158482
entropy T*S EENTRO = 0.03974608
eigenvalues EBANDS = -2157.31757443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08965756 eV
energy without entropy = -383.12940365 energy(sigma->0) = -383.10290626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1908119E-03 (-0.9558464E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1436408 magnetization
Broyden mixing:
rms(total) = 0.29809E-03 rms(broyden)= 0.29781E-03
rms(prec ) = 0.34306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
8.5753 5.3040 2.8968 2.5133 1.9476 1.9476 1.0973 1.0973 0.3536 0.3536
1.0371 1.0371 1.1825 1.1825 1.0588 1.0588 1.0477 0.8836 0.8836 0.8759
0.7261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22051.64561544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49671282
PAW double counting = 18986.81976042 -18842.34493427
entropy T*S EENTRO = 0.03974008
eigenvalues EBANDS = -2157.31722877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08984837 eV
energy without entropy = -383.12958845 energy(sigma->0) = -383.10309507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9834371E-04 (-0.3051074E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1436376 magnetization
Broyden mixing:
rms(total) = 0.20302E-03 rms(broyden)= 0.20295E-03
rms(prec ) = 0.23198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
8.7799 5.4684 3.2659 2.3803 2.3803 1.5808 1.5808 1.1274 1.1274 0.3536
0.3536 1.0381 1.0381 1.1481 1.1481 1.0611 1.0611 1.0423 0.8723 0.8723
0.8813 0.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22051.65122708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49693857
PAW double counting = 18986.76237891 -18842.28761562
entropy T*S EENTRO = 0.03974396
eigenvalues EBANDS = -2157.31188225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08994672 eV
energy without entropy = -383.12969068 energy(sigma->0) = -383.10319471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5272493E-04 (-0.2489229E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1436439 magnetization
Broyden mixing:
rms(total) = 0.86969E-04 rms(broyden)= 0.86833E-04
rms(prec ) = 0.11100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
8.7790 5.8220 3.4953 2.4366 2.4366 1.8733 1.8733 1.1236 1.1236 0.3536
0.3536 1.0487 1.0487 1.1605 1.1605 1.1167 1.1167 0.8924 0.8924 0.9410
0.9410 0.9358 0.7256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22051.65198510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49701125
PAW double counting = 18986.68367190 -18842.20890111
entropy T*S EENTRO = 0.03974159
eigenvalues EBANDS = -2157.31125476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08999944 eV
energy without entropy = -383.12974103 energy(sigma->0) = -383.10324664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3090899E-04 (-0.1597193E-06)
number of electron 184.0000069 magnetization
augmentation part 6.1436410 magnetization
Broyden mixing:
rms(total) = 0.14251E-03 rms(broyden)= 0.14240E-03
rms(prec ) = 0.15293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8169
8.8870 6.0868 3.9967 2.5732 2.5732 1.7629 1.7629 1.0872 1.0872 0.3536
0.3536 1.2313 1.2313 1.0438 1.0438 1.0882 1.0882 1.0776 0.9786 0.9786
0.8698 0.8698 0.7263 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22051.64759473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49702503
PAW double counting = 18986.80467786 -18842.32986585
entropy T*S EENTRO = 0.03974261
eigenvalues EBANDS = -2157.31573206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09003035 eV
energy without entropy = -383.12977296 energy(sigma->0) = -383.10327789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1107840E-04 (-0.5424164E-07)
number of electron 184.0000069 magnetization
augmentation part 6.1436432 magnetization
Broyden mixing:
rms(total) = 0.11498E-03 rms(broyden)= 0.11497E-03
rms(prec ) = 0.12239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8271
8.9089 6.2975 4.1576 2.6189 2.6189 1.8333 1.5604 1.5604 1.1881 1.1881
1.3764 0.3536 0.3536 1.0400 1.0400 1.1090 1.1090 1.0759 1.0759 0.8863
0.8863 0.9745 0.7258 0.8702 0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22051.64520769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49697204
PAW double counting = 18986.82042523 -18842.34561020
entropy T*S EENTRO = 0.03973992
eigenvalues EBANDS = -2157.31807751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09004143 eV
energy without entropy = -383.12978135 energy(sigma->0) = -383.10328807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7430124E-05 (-0.6822294E-07)
number of electron 184.0000069 magnetization
augmentation part 6.1436432 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15718.62001119
-Hartree energ DENC = -22051.64049532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49687678
PAW double counting = 18986.83055450 -18842.35575478
entropy T*S EENTRO = 0.03973612
eigenvalues EBANDS = -2157.32268295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09004886 eV
energy without entropy = -383.12978498 energy(sigma->0) = -383.10329423
--------------------------------------------------------------------------------------------------------
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 -57.6348 2 -57.5518 3 -57.8372 4 -57.7324 5 -57.4554
6 -58.0633 7 -93.1894 8 -93.4155 9 -93.3094 10 -93.0239
11 -92.9766 12 -93.2193 13 -93.6235 14 -93.3243 15 -93.0541
16 -93.2133 17 -79.4804 18 -79.9313 19 -80.4065 20 -80.1263
21 -79.5408 22 -79.9958 23 -80.5380 24 -80.3057 25 -72.1916
26 -72.3688 27 -72.5143 28 -72.1828 29 -72.6765 30 -72.4053
31 -41.7398 32 -41.6881 33 -43.5254 34 -41.3648 35 -41.3085
36 -41.3937 37 -41.7626 38 -41.8267 39 -41.7695 40 -44.7221
41 -44.5136 42 -40.0630 43 -39.9681 44 -40.0292 45 -40.0214
46 -39.9320 47 -40.0092 48 -43.0772 49 -43.0933 50 -43.2056
51 -43.2200 52 -41.8799 53 -41.7886 54 -43.6272 55 -41.5791
56 -41.3262 57 -41.4447 58 -41.8412 59 -41.9010 60 -41.8336
61 -44.8465 62 -44.7423 63 -40.0911 64 -40.0298 65 -40.1265
66 -40.1103 67 -40.1815 68 -40.1852 69 -43.4063 70 -43.3785
71 -43.1035 72 -43.1199
E-fermi : -5.3630 XC(G=0): -1.0299 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0971 2.00000
2 -24.8927 2.00000
3 -24.5297 2.00000
4 -24.4047 2.00000
5 -24.2942 2.00000
6 -24.2190 2.00000
7 -23.7798 2.00000
8 -23.6920 2.00000
9 -20.8712 2.00000
10 -20.6972 2.00000
11 -20.5554 2.00000
12 -20.5118 2.00000
13 -19.8243 2.00000
14 -19.7506 2.00000
15 -17.4890 2.00000
16 -17.3197 2.00000
17 -16.9448 2.00000
18 -16.7439 2.00000
19 -16.4518 2.00000
20 -16.2796 2.00000
21 -13.7507 2.00000
22 -13.7247 2.00000
23 -13.4829 2.00000
24 -13.2535 2.00000
25 -13.0482 2.00000
26 -12.9875 2.00000
27 -12.5601 2.00000
28 -12.4111 2.00000
29 -12.3629 2.00000
30 -12.2995 2.00000
31 -11.8089 2.00000
32 -11.7793 2.00000
33 -11.7714 2.00000
34 -11.6204 2.00000
35 -11.5213 2.00000
36 -11.4858 2.00000
37 -10.7573 2.00000
38 -10.6684 2.00000
39 -10.4003 2.00000
40 -10.3486 2.00000
41 -10.1464 2.00000
42 -10.0690 2.00000
43 -9.9210 2.00000
44 -9.8756 2.00000
45 -9.8375 2.00000
46 -9.8271 2.00000
47 -9.7515 2.00000
48 -9.6721 2.00000
49 -9.5530 2.00000
50 -9.5348 2.00000
51 -9.4532 2.00000
52 -9.3806 2.00000
53 -9.2578 2.00000
54 -9.2065 2.00000
55 -9.1447 2.00000
56 -9.1050 2.00000
57 -8.8727 2.00000
58 -8.8285 2.00000
59 -8.7760 2.00000
60 -8.6784 2.00000
61 -8.6392 2.00000
62 -8.4627 2.00000
63 -8.3593 2.00000
64 -8.2687 2.00000
65 -8.2378 2.00000
66 -8.1688 2.00000
67 -8.0802 2.00000
68 -7.9950 2.00000
69 -7.8764 2.00000
70 -7.7754 2.00000
71 -7.7329 2.00000
72 -7.5804 2.00000
73 -7.5179 2.00000
74 -7.4402 2.00000
75 -7.3731 2.00000
76 -7.2718 2.00000
77 -7.2253 2.00000
78 -7.2146 2.00000
79 -7.0785 2.00000
80 -7.0383 2.00000
81 -6.8899 2.00000
82 -6.8275 2.00000
83 -6.7420 2.00000
84 -6.5266 2.00000
85 -6.2930 2.00000
86 -6.2779 2.00000
87 -6.0594 2.00001
88 -5.9359 2.00039
89 -5.8508 2.00303
90 -5.5894 2.06792
91 -5.5488 2.03225
92 -5.4966 1.89640
93 -0.9769 -0.00000
94 -0.7035 -0.00000
95 -0.5969 -0.00000
96 -0.4798 -0.00000
97 -0.3111 -0.00000
98 -0.2793 -0.00000
99 -0.1203 -0.00000
100 -0.0213 0.00000
101 0.0399 0.00000
102 0.1642 0.00000
103 0.2002 0.00000
104 0.2341 0.00000
105 0.2862 0.00000
106 0.3369 0.00000
107 0.3997 0.00000
108 0.4199 0.00000
109 0.4843 0.00000
110 0.5223 0.00000
111 0.5308 0.00000
112 0.5657 0.00000
113 0.6233 0.00000
114 0.6691 0.00000
115 0.7025 0.00000
116 0.7253 0.00000
117 0.7449 0.00000
118 0.7771 0.00000
119 0.8138 0.00000
120 0.8488 0.00000
121 0.8653 0.00000
122 0.8824 0.00000
123 0.9041 0.00000
124 0.9342 0.00000
125 0.9757 0.00000
126 1.0249 0.00000
127 1.0520 0.00000
128 1.0675 0.00000
129 1.0868 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
10.183 13.541 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.541 18.005 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.319 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.443
-0.001 -0.001 8.451 0.004 -0.005 -18.672 -0.008 0.009
0.011 0.014 0.004 8.443 0.002 -0.008 -18.657 -0.003
0.004 0.006 -0.005 0.002 8.443 0.009 -0.003 -18.658
total augmentation occupancy for first ion, spin component: 1
7.259 -3.076 0.027 -0.198 -0.121 0.004 -0.031 -0.018
-3.076 1.330 -0.021 0.161 0.088 -0.002 0.017 0.010
0.027 -0.021 1.591 -0.005 0.000 0.137 0.004 -0.006
-0.198 0.161 -0.005 1.601 -0.006 0.004 0.128 0.001
-0.121 0.088 0.000 -0.006 1.594 -0.006 0.001 0.128
0.004 -0.002 0.137 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.004 0.128 0.001 0.001 0.011 0.000
-0.018 0.010 -0.006 0.001 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3054.99789 5826.10797 6837.50172 1257.03542 1094.65216 -1010.95268
Hartree 5107.07689 7861.50490 9083.05182 1033.13228 931.90213 -966.33097
E(xc) -724.32727 -723.85179 -724.44722 0.62490 0.41136 0.03405
Local -10140.63732-15652.27229-17925.94381 -2247.40522 -2012.50492 1990.09457
n-local -63.18609 -63.55112 -65.59681 0.91147 0.36001 0.86321
augment 9.89884 9.35410 11.75173 -2.21049 -0.58149 -0.53869
Kinetic 2734.90063 2721.76622 2758.74368 -45.46835 -14.83236 -12.51266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5136926 -8.1792736 -12.1761371 -3.3799914 -0.5931145 0.6568304
in kB -1.5156050 -1.4560719 -2.1675923 -0.6017051 -0.1055861 0.1169287
external PRESSURE = -1.7130897 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.152E+02 0.312E+02 0.111E+03 -.184E+02 -.320E+02 -.119E+03 0.318E+01 0.830E+00 0.764E+01 -.120E-03 0.283E-05 -.193E-03
-.586E+02 0.206E+02 -.401E+02 0.600E+02 -.219E+02 0.426E+02 -.138E+01 0.125E+01 -.249E+01 -.172E-04 0.127E-05 -.675E-05
-.710E+02 0.123E+01 0.336E+02 0.730E+02 -.125E+01 -.359E+02 -.197E+01 0.819E-02 0.235E+01 -.208E-04 0.216E-04 0.311E-05
0.111E+02 -.527E+02 -.265E+02 -.128E+02 0.553E+02 0.267E+02 0.169E+01 -.255E+01 -.264E+00 -.257E-04 -.924E-05 -.345E-04
0.212E+00 0.129E+02 -.526E+02 -.127E+01 -.152E+02 0.546E+02 0.104E+01 0.221E+01 -.195E+01 -.267E-04 -.130E-04 -.220E-04
0.254E+02 -.380E+02 0.165E+01 -.284E+02 0.380E+02 -.142E+01 0.298E+01 0.411E-02 -.233E+00 0.447E-05 0.997E-06 0.163E-05
-.229E+02 -.655E+02 0.767E+00 0.239E+02 0.683E+02 -.236E+00 -.102E+01 -.286E+01 -.538E+00 -.167E-04 -.266E-04 -.303E-05
0.182E+02 0.312E+02 0.669E+02 -.218E+02 -.366E+02 -.702E+02 0.356E+01 0.538E+01 0.328E+01 -.363E-04 -.389E-04 -.200E-04
-.902E+02 -.260E+02 0.537E+02 0.970E+02 0.267E+02 -.564E+02 -.672E+01 -.620E+00 0.265E+01 0.328E-04 0.208E-06 -.609E-05
-.792E+02 0.412E+02 -.378E+02 0.836E+02 -.463E+02 0.397E+02 -.446E+01 0.520E+01 -.196E+01 -.931E-05 -.314E-04 -.218E-04
-.679E+02 -.730E+02 0.138E+02 0.714E+02 0.784E+02 -.165E+02 -.355E+01 -.552E+01 0.278E+01 -.198E-04 -.746E-06 -.388E-04
-----------------------------------------------------------------------------------------------
-.413E+02 0.200E+02 0.925E+02 0.611E-12 -.568E-12 0.441E-12 0.413E+02 -.200E+02 -.925E+02 0.302E-03 0.660E-03 0.320E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86251 10.51291 6.35343 0.083303 0.122434 -0.025717
11.25217 8.32822 8.54959 -0.003907 -0.006741 0.001128
13.94505 10.30885 6.17225 0.013654 -0.063232 -0.082125
17.39090 7.14463 4.62108 0.050605 -0.047848 0.057696
15.53934 7.86097 6.96592 0.039732 0.015178 0.214214
15.07987 5.15278 4.00179 -0.005880 -0.013265 0.007529
10.30057 9.84648 8.02063 0.025880 0.043649 -0.006379
12.48626 11.42052 6.27106 -0.142774 0.236825 -0.040589
7.14393 9.51807 8.35876 0.044288 -0.000341 -0.013843
5.47523 7.85861 10.20881 -0.003252 0.014047 0.003546
7.02378 6.54430 7.87035 -0.000747 -0.001418 -0.006526
17.29616 7.77913 6.39041 -0.092063 -0.062719 0.189166
16.90677 5.36375 4.35562 0.022887 0.000860 -0.028159
19.22842 10.21038 6.88540 0.097561 0.052151 0.004499
18.96146 12.38928 8.94756 0.081537 0.034990 -0.034172
18.04974 12.90846 6.10591 -0.001771 0.004742 0.040800
10.40071 11.05162 9.14801 -0.001321 0.001870 0.018286
8.71606 9.40434 7.89976 -0.086467 -0.017091 0.017587
12.56287 12.25680 7.73319 -0.045508 0.121514 -0.194845
12.50341 12.42505 4.93859 -0.037500 0.103301 0.120019
18.17049 6.81636 7.40923 0.284909 -0.098675 -0.153469
17.91555 9.31474 6.45457 -0.078186 -0.208435 0.013832
17.36579 4.59135 5.76912 -0.003650 0.013213 0.006803
17.79801 4.62703 3.15665 0.007767 -0.009100 -0.006286
6.55593 7.94450 8.83059 -0.005035 -0.003128 -0.001719
7.06062 6.79027 6.16596 0.000140 -0.000938 -0.002159
4.04880 8.82450 10.10167 0.003409 -0.002872 -0.002077
18.76513 11.83256 7.28977 -0.031246 0.021829 -0.006899
18.38462 12.52035 4.46116 -0.049645 0.026597 0.062768
20.54579 12.78746 9.49430 0.065010 -0.012344 -0.003021
10.86406 9.70364 5.60284 0.013482 0.045093 -0.006110
10.11096 11.24821 6.02182 -0.164381 -0.014359 -0.021244
11.11366 11.69580 8.95236 -0.006881 -0.002923 0.007085
11.15184 7.50759 7.82310 0.000365 -0.003122 -0.002667
10.87208 7.96667 9.51735 0.000518 0.005918 -0.004985
12.32322 8.54712 8.67439 0.011240 -0.000237 -0.001196
14.93618 10.78591 6.18877 -0.061088 0.149113 -0.025921
13.89801 9.65298 5.28439 -0.077793 0.155820 0.085695
13.89985 9.67018 7.05993 -0.049388 -0.003095 0.015826
13.33705 12.82831 7.87040 -0.062845 -0.001116 0.030878
13.38643 12.54763 4.54799 -0.146140 0.053658 0.004497
6.97241 10.43271 9.52834 0.001487 -0.004001 -0.005600
6.38031 10.05111 7.19281 0.001919 -0.002043 -0.003064
5.08915 6.42506 10.33112 0.000421 -0.008896 0.005804
6.16671 8.34654 11.43681 0.002023 0.003077 -0.001497
8.40182 6.11137 8.24447 -0.002910 -0.000559 -0.002320
6.02960 5.47683 8.17584 -0.001680 -0.002519 0.000463
7.85311 7.27277 5.74816 -0.006172 -0.003033 0.003043
6.20597 7.00630 5.65741 0.001815 -0.000257 0.001655
4.04395 9.77704 10.45685 0.001432 -0.004519 -0.002785
3.36932 8.70615 9.35413 0.006581 -0.000602 0.007540
16.80347 7.78232 3.93777 0.010004 0.021455 0.069253
18.44665 7.24865 4.32553 0.099296 -0.019573 -0.108040
18.06175 5.87866 7.14227 0.113008 -0.056833 0.086569
15.03707 8.47068 6.22310 -0.124022 -0.024200 -0.103307
15.45069 8.38935 7.94044 0.043598 -0.314617 -0.296461
14.98387 6.91198 6.99838 0.276344 -0.117119 0.160883
14.80026 4.09014 3.93263 0.010014 0.005817 0.002274
14.80123 5.63483 3.05118 -0.003639 0.002367 -0.000170
14.46742 5.60894 4.79412 0.002903 0.000056 0.002448
17.44677 3.62470 5.73626 0.007863 -0.010017 0.002637
17.40151 4.54433 2.27640 -0.002958 -0.003427 -0.011566
19.89249 9.63866 8.09427 -0.009661 -0.010289 0.000959
20.18243 10.20620 5.73500 -0.029083 -0.011149 0.016569
18.13643 13.62995 9.04326 -0.013651 0.011658 -0.007852
18.47131 11.33031 9.86851 -0.019877 -0.044265 0.031033
16.55578 12.89204 6.21861 0.006250 -0.000369 -0.003607
18.55838 14.28651 6.37506 -0.007028 -0.020225 -0.006834
17.89252 11.75593 4.00911 -0.050173 -0.057587 -0.045150
19.32947 12.59525 4.09734 0.099334 0.009994 -0.035548
21.18785 12.04035 9.75865 -0.060322 0.077845 -0.029083
21.05596 13.56857 9.08295 -0.041937 -0.065973 0.040009
-----------------------------------------------------------------------------------
total drift: 0.020479 -0.029696 -0.018739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0900488601 eV
energy without entropy= -383.1297849839 energy(sigma->0) = -383.10329423
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.676 1.520 0.018 2.214
4 0.672 1.494 0.013 2.179
5 0.675 1.518 0.018 2.210
6 0.672 1.504 0.017 2.193
7 0.666 0.960 0.335 1.962
8 0.675 0.968 0.320 1.963
9 0.674 0.964 0.272 1.910
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.669 0.965 0.337 1.971
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.237 1.897
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.945 0.010 4.198
20 1.247 2.937 0.011 4.194
21 1.246 2.945 0.011 4.202
22 1.236 2.970 0.005 4.210
23 1.242 2.951 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.177
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.163 0.002 0.000 0.166
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.166 0.003 0.000 0.169
56 0.159 0.002 0.000 0.161
57 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.80 3.04 91.97
total amount of memory used by VASP MPI-rank0 1508447. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 304.095
User time (sec): 299.624
System time (sec): 4.471
Elapsed time (sec): 304.143
Maximum memory used (kb): 2838660.
Average memory used (kb): N/A
Minor page faults: 240622
Major page faults: 0
Voluntary context switches: 3297