iterations/neb0_image07_iter23_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 01:59:44
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 0.360 0.531 0.423- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.373 0.421 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.463 0.519 0.411- 39 1.10 38 1.10 37 1.10 8 1.85
4 0.582 0.352 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.519 0.389 0.464- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.414 0.576 0.418- 20 1.67 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.384 0.426- 21 1.65 22 1.65 5 1.86 4 1.88
13 0.565 0.263 0.291- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.643 0.506 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.475 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.415 0.626 0.329- 41 0.97 8 1.67
21 0.607 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.461 0.431- 14 1.65 12 1.65
23 0.581 0.225 0.385- 61 0.97 13 1.67
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73
28 0.627 0.587 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.567 0.401- 1 1.10
33 0.369 0.590 0.597- 17 0.98
34 0.370 0.380 0.521- 2 1.10
35 0.361 0.403 0.634- 2 1.10
36 0.409 0.432 0.578- 2 1.10
37 0.496 0.544 0.412- 3 1.10
38 0.462 0.487 0.352- 3 1.10
39 0.462 0.487 0.471- 3 1.10
40 0.443 0.646 0.524- 19 0.97
41 0.444 0.632 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.326 0.688- 10 1.49
45 0.204 0.422 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.355 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.440 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.502 0.420 0.415- 5 1.09
56 0.517 0.414 0.530- 5 1.10
57 0.502 0.341 0.467- 5 1.10
58 0.495 0.200 0.262- 6 1.10
59 0.495 0.277 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.583 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.606 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.640 0.415- 16 1.50
68 0.620 0.709 0.425- 16 1.49
69 0.598 0.583 0.267- 29 1.02
70 0.646 0.625 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 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)
0.360279890 0.530656990 0.423280240
0.373151980 0.421373470 0.569746320
0.463385750 0.519390430 0.411463940
0.581625990 0.352193240 0.308441100
0.519382130 0.389109540 0.464373750
0.504560120 0.252655790 0.267056110
0.341484830 0.497380230 0.534464620
0.414462400 0.575661140 0.417988720
0.236250060 0.480919490 0.556955690
0.180633170 0.397932850 0.680284120
0.232210940 0.332210250 0.524392460
0.578197910 0.384176530 0.426315090
0.565444990 0.263220270 0.290557510
0.642875910 0.505569350 0.459211470
0.633976890 0.614466890 0.596739950
0.603537820 0.640399770 0.407339570
0.344789650 0.557659690 0.609608920
0.288598410 0.475394930 0.526408950
0.416872420 0.617901660 0.514962730
0.414986330 0.625782180 0.329229930
0.607436420 0.335914420 0.494018280
0.599087910 0.460609080 0.430533180
0.580544850 0.224624540 0.384942980
0.595116760 0.226194870 0.210719810
0.216632990 0.402199030 0.588394060
0.233428980 0.344701110 0.410812330
0.133112560 0.446287880 0.673145690
0.627378960 0.586628170 0.486397850
0.614732360 0.620921980 0.297938240
0.686819310 0.634403450 0.633429290
0.360253910 0.490149100 0.373272300
0.335120970 0.567334200 0.401191740
0.368583360 0.589797790 0.596547620
0.369819690 0.380349330 0.521287800
0.360501550 0.403262820 0.634256210
0.408872660 0.432294710 0.578017970
0.496067110 0.544301110 0.412241710
0.461605860 0.487260530 0.352107990
0.462120140 0.487227510 0.470546190
0.442647490 0.646423930 0.524468420
0.444281960 0.632448280 0.302898040
0.230496450 0.526591160 0.634959070
0.210766400 0.507517690 0.479238990
0.167738240 0.326248170 0.688486200
0.203672720 0.422318640 0.762154620
0.278139330 0.310530590 0.549301510
0.199085600 0.278805960 0.544765110
0.259887320 0.368633010 0.382870520
0.204941300 0.355339810 0.376823760
0.132921930 0.493898720 0.696836350
0.110427250 0.440297860 0.623393230
0.562049840 0.384138050 0.262886330
0.616849180 0.357423950 0.288620670
0.604003530 0.288994940 0.476474990
0.502131220 0.420119390 0.415207420
0.516830610 0.414428940 0.529513670
0.501500650 0.340981840 0.466725190
0.495306090 0.199512380 0.262482820
0.495247150 0.276740000 0.203681870
0.484156800 0.275426810 0.319916640
0.583487210 0.176308020 0.382665680
0.581950280 0.222210230 0.151961080
0.664991350 0.476964690 0.539814540
0.674644360 0.505326580 0.382544790
0.606453080 0.676460530 0.603059990
0.617593100 0.561474880 0.658049780
0.553725850 0.639668300 0.414794810
0.620496510 0.709318330 0.425172910
0.598273040 0.582837150 0.267493490
0.646234190 0.624761150 0.273442870
0.708181180 0.597032380 0.650854990
0.703776840 0.673427570 0.605903550
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)
0.36027989 0.53065699 0.42328024
0.37315198 0.42137347 0.56974632
0.46338575 0.51939043 0.41146394
0.58162599 0.35219324 0.30844110
0.51938213 0.38910954 0.46437375
0.50456012 0.25265579 0.26705611
0.34148483 0.49738023 0.53446462
0.41446240 0.57566114 0.41798872
0.23625006 0.48091949 0.55695569
0.18063317 0.39793285 0.68028412
0.23221094 0.33221025 0.52439246
0.57819791 0.38417653 0.42631509
0.56544499 0.26322027 0.29055751
0.64287591 0.50556935 0.45921147
0.63397689 0.61446689 0.59673995
0.60353782 0.64039977 0.40733957
0.34478965 0.55765969 0.60960892
0.28859841 0.47539493 0.52640895
0.41687242 0.61790166 0.51496273
0.41498633 0.62578218 0.32922993
0.60743642 0.33591442 0.49401828
0.59908791 0.46060908 0.43053318
0.58054485 0.22462454 0.38494298
0.59511676 0.22619487 0.21071981
0.21663299 0.40219903 0.58839406
0.23342898 0.34470111 0.41081233
0.13311256 0.44628788 0.67314569
0.62737896 0.58662817 0.48639785
0.61473236 0.62092198 0.29793824
0.68681931 0.63440345 0.63342929
0.36025391 0.49014910 0.37327230
0.33512097 0.56733420 0.40119174
0.36858336 0.58979779 0.59654762
0.36981969 0.38034933 0.52128780
0.36050155 0.40326282 0.63425621
0.40887266 0.43229471 0.57801797
0.49606711 0.54430111 0.41224171
0.46160586 0.48726053 0.35210799
0.46212014 0.48722751 0.47054619
0.44264749 0.64642393 0.52446842
0.44428196 0.63244828 0.30289804
0.23049645 0.52659116 0.63495907
0.21076640 0.50751769 0.47923899
0.16773824 0.32624817 0.68848620
0.20367272 0.42231864 0.76215462
0.27813933 0.31053059 0.54930151
0.19908560 0.27880596 0.54476511
0.25988732 0.36863301 0.38287052
0.20494130 0.35533981 0.37682376
0.13292193 0.49389872 0.69683635
0.11042725 0.44029786 0.62339323
0.56204984 0.38413805 0.26288633
0.61684918 0.35742395 0.28862067
0.60400353 0.28899494 0.47647499
0.50213122 0.42011939 0.41520742
0.51683061 0.41442894 0.52951367
0.50150065 0.34098184 0.46672519
0.49530609 0.19951238 0.26248282
0.49524715 0.27674000 0.20368187
0.48415680 0.27542681 0.31991664
0.58348721 0.17630802 0.38266568
0.58195028 0.22221023 0.15196108
0.66499135 0.47696469 0.53981454
0.67464436 0.50532658 0.38254479
0.60645308 0.67646053 0.60305999
0.61759310 0.56147488 0.65804978
0.55372585 0.63966830 0.41479481
0.62049651 0.70931833 0.42517291
0.59827304 0.58283715 0.26749349
0.64623419 0.62476115 0.27344287
0.70818118 0.59703238 0.65085499
0.70377684 0.67342757 0.60590355
position of ions in cartesian coordinates (Angst):
10.80839670 10.61313980 6.34920360
11.19455940 8.42746940 8.54619480
13.90157250 10.38780860 6.17195910
17.44877970 7.04386480 4.62661650
15.58146390 7.78219080 6.96560625
15.13680360 5.05311580 4.00584165
10.24454490 9.94760460 8.01696930
12.43387200 11.51322280 6.26983080
7.08750180 9.61838980 8.35433535
5.41899510 7.95865700 10.20426180
6.96632820 6.64420500 7.86588690
17.34593730 7.68353060 6.39472635
16.96334970 5.26440540 4.35836265
19.28627730 10.11138700 6.88817205
19.01930670 12.28933780 8.95109925
18.10613460 12.80799540 6.11009355
10.34368950 11.15319380 9.14413380
8.65795230 9.50789860 7.89613425
12.50617260 12.35803320 7.72444095
12.44958990 12.51564360 4.93844895
18.22309260 6.71828840 7.41027420
17.97263730 9.21218160 6.45799770
17.41634550 4.49249080 5.77414470
17.85350280 4.52389740 3.16079715
6.49898970 8.04398060 8.82591090
7.00286940 6.89402220 6.16218495
3.99337680 8.92575760 10.09718535
18.82136880 11.73256340 7.29596775
18.44197080 12.41843960 4.46907360
20.60457930 12.68806900 9.50143935
10.80761730 9.80298200 5.59908450
10.05362910 11.34668400 6.01787610
11.05750080 11.79595580 8.94821430
11.09459070 7.60698660 7.81931700
10.81504650 8.06525640 9.51384315
12.26617980 8.64589420 8.67026955
14.88201330 10.88602220 6.18362565
13.84817580 9.74521060 5.28161985
13.86360420 9.74455020 7.05819285
13.27942470 12.92847860 7.86702630
13.32845880 12.64896560 4.54347060
6.91489350 10.53182320 9.52438605
6.32299200 10.15035380 7.18858485
5.03214720 6.52496340 10.32729300
6.11018160 8.44637280 11.43231930
8.34417990 6.21061180 8.23952265
5.97256800 5.57611920 8.17147665
7.79661960 7.37266020 5.74305780
6.14823900 7.10679620 5.65235640
3.98765790 9.87797440 10.45254525
3.31281750 8.80595720 9.35089845
16.86149520 7.68276100 3.94329495
18.50547540 7.14847900 4.32931005
18.12010590 5.77989880 7.14712485
15.06393660 8.40238780 6.22811130
15.50491830 8.28857880 7.94270505
15.04501950 6.81963680 7.00087785
14.85918270 3.99024760 3.93724230
14.85741450 5.53480000 3.05522805
14.52470400 5.50853620 4.79874960
17.50461630 3.52616040 5.73998520
17.45850840 4.44420460 2.27941620
19.94974050 9.53929380 8.09721810
20.23933080 10.10653160 5.73817185
18.19359240 13.52921060 9.04589985
18.52779300 11.22949760 9.87074670
16.61177550 12.79336600 6.22192215
18.61489530 14.18636660 6.37759365
17.94819120 11.65674300 4.01240235
19.38702570 12.49522300 4.10164305
21.24543540 11.94064760 9.76282485
21.11330520 13.46855140 9.08855325
--------------------------------------------------------------------------------------------------------
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 1508499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8021. 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 2416
Maximum index for augmentation-charges 4250 (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) : 0.1506661E+04 (-0.4355912E+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 = 15486.00386722
-Hartree energ DENC = -21002.57036221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06491022
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00253314
eigenvalues EBANDS = -1046.68460233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1506.66123194 eV
energy without entropy = 1506.66376508 energy(sigma->0) = 1506.66207632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258278E+04 (-0.1184080E+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 = 15486.00386722
-Hartree energ DENC = -21002.57036221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06491022
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03572885
eigenvalues EBANDS = -2305.00106972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.38302654 eV
energy without entropy = 248.34729770 energy(sigma->0) = 248.37111693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6077155E+03 (-0.6036207E+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 = 15486.00386722
-Hartree energ DENC = -21002.57036221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06491022
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03404951
eigenvalues EBANDS = -2912.71492997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.33251305 eV
energy without entropy = -359.36656256 energy(sigma->0) = -359.34386289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7374256E+02 (-0.7343086E+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 = 15486.00386722
-Hartree energ DENC = -21002.57036221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06491022
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03022330
eigenvalues EBANDS = -2986.45366062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.07506991 eV
energy without entropy = -433.10529320 energy(sigma->0) = -433.08514434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1694821E+01 (-0.1691946E+01)
number of electron 184.0000031 magnetization
augmentation part 8.2832621 magnetization
Broyden mixing:
rms(total) = 0.42651E+01 rms(broyden)= 0.42626E+01
rms(prec ) = 0.44250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21002.57036221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06491022
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03039927
eigenvalues EBANDS = -2988.14865732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.76989064 eV
energy without entropy = -434.80028990 energy(sigma->0) = -434.78002372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4595029E+02 (-0.1499378E+02)
number of electron 184.0000017 magnetization
augmentation part 6.3901259 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= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21428.17054047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.35529271
PAW double counting = 10134.18776529 -9988.69196782
entropy T*S EENTRO = 0.04288964
eigenvalues EBANDS = -2536.78860868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81959653 eV
energy without entropy = -388.86248617 energy(sigma->0) = -388.83389308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3505743E+01 (-0.1247193E+01)
number of electron 184.0000016 magnetization
augmentation part 6.1000444 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2896 1.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21568.23049689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.55361760
PAW double counting = 15052.14478838 -14907.36623633
entropy T*S EENTRO = 0.04451832
eigenvalues EBANDS = -2400.70561727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.31385338 eV
energy without entropy = -385.35837170 energy(sigma->0) = -385.32869282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1413601E+01 (-0.2695613E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1924611 magnetization
Broyden mixing:
rms(total) = 0.43045E+00 rms(broyden)= 0.43038E+00
rms(prec ) = 0.44872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.2558 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21638.96455426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54589374
PAW double counting = 17292.78191913 -17148.22274122
entropy T*S EENTRO = 0.01994391
eigenvalues EBANDS = -2332.30628699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.90025288 eV
energy without entropy = -383.92019679 energy(sigma->0) = -383.90690085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5668093E+00 (-0.6089548E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1650101 magnetization
Broyden mixing:
rms(total) = 0.97187E-01 rms(broyden)= 0.97113E-01
rms(prec ) = 0.11650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
2.2852 1.0321 1.0321 1.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21718.09792655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64893487
PAW double counting = 18950.84232354 -18806.57760960
entropy T*S EENTRO = 0.03463438
eigenvalues EBANDS = -2256.42937303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33344357 eV
energy without entropy = -383.36807795 energy(sigma->0) = -383.34498836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5887756E-01 (-0.1598873E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1512523 magnetization
Broyden mixing:
rms(total) = 0.73730E-01 rms(broyden)= 0.73684E-01
rms(prec ) = 0.88149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
2.2495 1.3305 0.8865 1.0308 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21740.98383474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30359896
PAW double counting = 19045.61115012 -18901.30424122
entropy T*S EENTRO = 0.04095873
eigenvalues EBANDS = -2234.18777067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27456601 eV
energy without entropy = -383.31552474 energy(sigma->0) = -383.28821892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1361191E-01 (-0.4856114E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1510769 magnetization
Broyden mixing:
rms(total) = 0.61912E-01 rms(broyden)= 0.61819E-01
rms(prec ) = 0.76509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.9739 1.9739 1.0844 1.0844 0.7739 0.7739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21751.40381419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47783334
PAW double counting = 19027.38030242 -18883.02175717
entropy T*S EENTRO = 0.04293657
eigenvalues EBANDS = -2223.98202787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26095410 eV
energy without entropy = -383.30389067 energy(sigma->0) = -383.27526629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1062821E-01 (-0.1303464E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1506213 magnetization
Broyden mixing:
rms(total) = 0.68248E-01 rms(broyden)= 0.67966E-01
rms(prec ) = 0.81037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
2.2719 2.2719 1.1158 1.1158 0.9123 0.9123 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21764.54559507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71139918
PAW double counting = 19013.19250264 -18868.78941922
entropy T*S EENTRO = 0.04028146
eigenvalues EBANDS = -2211.10506770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25032589 eV
energy without entropy = -383.29060735 energy(sigma->0) = -383.26375304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1150039E-01 (-0.6050099E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1503661 magnetization
Broyden mixing:
rms(total) = 0.50324E-01 rms(broyden)= 0.50096E-01
rms(prec ) = 0.59480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
2.3079 2.3079 1.1550 1.1550 0.9893 0.9893 0.3333 0.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21777.78774721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96198536
PAW double counting = 19012.28140445 -18867.84457299
entropy T*S EENTRO = 0.04209716
eigenvalues EBANDS = -2198.13756508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23882550 eV
energy without entropy = -383.28092266 energy(sigma->0) = -383.25285789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2101599E-02 (-0.3583341E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1480966 magnetization
Broyden mixing:
rms(total) = 0.20363E-01 rms(broyden)= 0.20122E-01
rms(prec ) = 0.30186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
2.8005 2.5879 1.0439 1.0439 1.0505 1.0505 0.7407 0.3406 0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21783.56417330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07054266
PAW double counting = 19016.13144338 -18871.69046346
entropy T*S EENTRO = 0.04037611
eigenvalues EBANDS = -2192.47002211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23672390 eV
energy without entropy = -383.27710001 energy(sigma->0) = -383.25018260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3013268E-02 (-0.9704029E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1468835 magnetization
Broyden mixing:
rms(total) = 0.18637E-01 rms(broyden)= 0.18622E-01
rms(prec ) = 0.25342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
3.0771 2.5118 1.1487 1.1487 1.1360 1.1360 0.9837 0.6712 0.3245 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21794.41097597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22501565
PAW double counting = 18995.61686595 -18851.15154381
entropy T*S EENTRO = 0.03963616
eigenvalues EBANDS = -2181.80430795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23973717 eV
energy without entropy = -383.27937332 energy(sigma->0) = -383.25294922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9903203E-02 (-0.6904903E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1461308 magnetization
Broyden mixing:
rms(total) = 0.12226E-01 rms(broyden)= 0.12192E-01
rms(prec ) = 0.17411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
3.6847 2.5014 1.4196 1.4196 1.0605 1.0605 1.0446 0.8274 0.8274 0.3239
0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21801.70376234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29012911
PAW double counting = 18984.47713709 -18840.00662111
entropy T*S EENTRO = 0.03962948
eigenvalues EBANDS = -2174.59172541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24964037 eV
energy without entropy = -383.28926985 energy(sigma->0) = -383.26285020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1286383E-01 (-0.3121814E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1453114 magnetization
Broyden mixing:
rms(total) = 0.73969E-02 rms(broyden)= 0.73906E-02
rms(prec ) = 0.10400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
4.7956 2.4956 2.3765 1.0909 1.0909 1.0819 1.0819 0.9656 0.9656 0.7555
0.3243 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21810.91615586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36488659
PAW double counting = 18968.35362190 -18823.87907195
entropy T*S EENTRO = 0.03969893
eigenvalues EBANDS = -2165.47105663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26250420 eV
energy without entropy = -383.30220313 energy(sigma->0) = -383.27573718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1004895E-01 (-0.2553015E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1447798 magnetization
Broyden mixing:
rms(total) = 0.66779E-02 rms(broyden)= 0.66716E-02
rms(prec ) = 0.79826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
5.0691 2.4716 2.4716 1.1949 1.1949 1.0904 1.0904 0.9323 0.8691 0.8691
0.6784 0.3242 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21816.34921404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39739891
PAW double counting = 18964.92775844 -18820.45421672
entropy T*S EENTRO = 0.03952992
eigenvalues EBANDS = -2160.07938247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27255316 eV
energy without entropy = -383.31208307 energy(sigma->0) = -383.28572979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5763285E-02 (-0.4070734E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1450231 magnetization
Broyden mixing:
rms(total) = 0.56124E-02 rms(broyden)= 0.56106E-02
rms(prec ) = 0.66403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
5.5598 2.5053 2.5053 1.5058 1.5058 0.9912 0.9912 1.1011 1.1011 1.0216
0.8526 0.7266 0.3242 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21817.48571064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39345349
PAW double counting = 18966.88231552 -18822.40731624
entropy T*S EENTRO = 0.03946592
eigenvalues EBANDS = -2158.94609731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27831644 eV
energy without entropy = -383.31778236 energy(sigma->0) = -383.29147175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7442070E-02 (-0.6206340E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1451120 magnetization
Broyden mixing:
rms(total) = 0.23517E-02 rms(broyden)= 0.23414E-02
rms(prec ) = 0.30943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
6.6708 2.9612 2.3262 1.8069 1.2616 1.2616 1.1383 1.1383 0.9125 0.9125
0.9213 0.9213 0.7227 0.3242 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21818.90397478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38906922
PAW double counting = 18971.52030368 -18827.04359071
entropy T*S EENTRO = 0.03954264
eigenvalues EBANDS = -2157.53268137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28575851 eV
energy without entropy = -383.32530115 energy(sigma->0) = -383.29893939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3920465E-02 (-0.2014221E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1451782 magnetization
Broyden mixing:
rms(total) = 0.24734E-02 rms(broyden)= 0.24686E-02
rms(prec ) = 0.28546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
6.8174 3.0780 2.3217 1.6996 1.2625 1.2625 1.2250 1.2250 1.0172 1.0172
0.9967 0.9967 0.8240 0.7205 0.3242 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21819.60421759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38180381
PAW double counting = 18971.88959838 -18827.41182614
entropy T*S EENTRO = 0.03946859
eigenvalues EBANDS = -2156.83007883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28967898 eV
energy without entropy = -383.32914756 energy(sigma->0) = -383.30283517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1905464E-02 (-0.1115088E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1450576 magnetization
Broyden mixing:
rms(total) = 0.13885E-02 rms(broyden)= 0.13876E-02
rms(prec ) = 0.17326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6278
7.4217 3.5945 2.2224 2.2224 1.3976 1.3976 1.1497 1.1497 1.0594 1.0594
0.9088 0.9088 0.9099 0.9099 0.7124 0.3242 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21819.74110674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37884366
PAW double counting = 18972.10696332 -18827.62953117
entropy T*S EENTRO = 0.03944471
eigenvalues EBANDS = -2156.69177102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29158444 eV
energy without entropy = -383.33102915 energy(sigma->0) = -383.30473268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1853687E-02 (-0.7532130E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1449010 magnetization
Broyden mixing:
rms(total) = 0.96800E-03 rms(broyden)= 0.96770E-03
rms(prec ) = 0.11869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
7.7936 4.1202 2.3795 2.3795 1.4763 1.4763 1.0937 1.0937 1.1552 1.1552
0.9530 0.9530 1.0055 1.0055 0.8751 0.7195 0.3242 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21819.93753293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37592651
PAW double counting = 18973.04716023 -18828.56999158
entropy T*S EENTRO = 0.03945346
eigenvalues EBANDS = -2156.49402662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29343813 eV
energy without entropy = -383.33289159 energy(sigma->0) = -383.30658928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1194485E-02 (-0.6610073E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1449153 magnetization
Broyden mixing:
rms(total) = 0.54898E-03 rms(broyden)= 0.54662E-03
rms(prec ) = 0.66287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7296
8.2499 4.7586 2.5415 2.5415 1.2958 1.2958 1.4253 1.4253 1.2046 1.0382
1.0382 0.9369 0.9369 0.9751 0.9751 0.8569 0.7182 0.3242 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21819.97490979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37373991
PAW double counting = 18973.00814617 -18828.53083352
entropy T*S EENTRO = 0.03948429
eigenvalues EBANDS = -2156.45583249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29463261 eV
energy without entropy = -383.33411690 energy(sigma->0) = -383.30779404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4095173E-03 (-0.1759078E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1449025 magnetization
Broyden mixing:
rms(total) = 0.34551E-03 rms(broyden)= 0.34509E-03
rms(prec ) = 0.42512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7507
8.4756 4.9783 2.6840 2.6840 1.3852 1.3852 1.4850 1.4850 1.0366 1.0366
1.1162 1.1162 0.9730 0.9730 1.0326 0.9018 0.9018 0.7159 0.3242 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21819.98318426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37314839
PAW double counting = 18973.10250838 -18828.62519202
entropy T*S EENTRO = 0.03947884
eigenvalues EBANDS = -2156.44737428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29504213 eV
energy without entropy = -383.33452097 energy(sigma->0) = -383.30820174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2077263E-03 (-0.8899095E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1449077 magnetization
Broyden mixing:
rms(total) = 0.34442E-03 rms(broyden)= 0.34421E-03
rms(prec ) = 0.38850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7616
8.5912 5.2962 2.9217 2.5080 1.7682 1.7682 1.3261 1.3261 0.9492 0.9492
1.1487 1.1487 1.0486 1.0486 1.0773 0.9616 0.9616 0.8265 0.7184 0.3242
0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21819.98452598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37297701
PAW double counting = 18972.62004225 -18828.14268325
entropy T*S EENTRO = 0.03947775
eigenvalues EBANDS = -2156.44611044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29524986 eV
energy without entropy = -383.33472760 energy(sigma->0) = -383.30840910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8772992E-04 (-0.3253204E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1449023 magnetization
Broyden mixing:
rms(total) = 0.22082E-03 rms(broyden)= 0.22052E-03
rms(prec ) = 0.25355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7766
8.6650 5.4576 3.0903 2.5170 1.7867 1.7867 1.4211 1.4211 1.4559 0.9948
0.9948 1.0490 1.0490 1.1131 1.1131 0.9827 0.9827 0.9360 0.9034 0.7171
0.3242 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21819.99035114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37317155
PAW double counting = 18972.47555863 -18827.99830640
entropy T*S EENTRO = 0.03947138
eigenvalues EBANDS = -2156.44045442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29533759 eV
energy without entropy = -383.33480896 energy(sigma->0) = -383.30849471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6603414E-04 (-0.3206253E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1449028 magnetization
Broyden mixing:
rms(total) = 0.14384E-03 rms(broyden)= 0.14368E-03
rms(prec ) = 0.16299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8140
8.8346 5.7774 3.6069 2.4460 2.4460 1.4139 1.4139 1.5668 1.5668 1.2626
1.2626 0.3242 0.3242 0.9734 0.9734 1.0001 1.0001 1.0675 1.0675 0.7170
0.9081 0.9081 0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21819.98958677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37316822
PAW double counting = 18972.26942427 -18827.79223946
entropy T*S EENTRO = 0.03947032
eigenvalues EBANDS = -2156.44121301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29540362 eV
energy without entropy = -383.33487394 energy(sigma->0) = -383.30856039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3051520E-04 (-0.1715913E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1448978 magnetization
Broyden mixing:
rms(total) = 0.12548E-03 rms(broyden)= 0.12514E-03
rms(prec ) = 0.13743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8172
8.8893 5.9788 3.8687 2.5510 2.5510 1.4238 1.4238 1.6475 1.6475 0.3242
0.3242 1.2280 1.0146 1.0146 1.1061 1.1061 1.0086 1.0086 1.0264 1.0264
0.7173 0.9423 0.9423 0.8411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21819.99016956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37324201
PAW double counting = 18972.30624218 -18827.82903865
entropy T*S EENTRO = 0.03946566
eigenvalues EBANDS = -2156.44074859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29543413 eV
energy without entropy = -383.33489979 energy(sigma->0) = -383.30858935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1114198E-04 (-0.7041240E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1448967 magnetization
Broyden mixing:
rms(total) = 0.75984E-04 rms(broyden)= 0.75950E-04
rms(prec ) = 0.84567E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8265
8.9478 6.2842 4.1974 2.6706 2.5271 1.4708 1.4708 1.3352 1.3352 1.4778
1.4778 1.4752 0.3242 0.3242 0.9829 0.9829 0.9978 0.9978 1.0743 1.0743
0.9302 0.9302 0.7170 0.8284 0.8284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21819.98743226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37322164
PAW double counting = 18972.36871821 -18827.89150081
entropy T*S EENTRO = 0.03946456
eigenvalues EBANDS = -2156.44348943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29544528 eV
energy without entropy = -383.33490984 energy(sigma->0) = -383.30860013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7028293E-05 (-0.3803114E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1448967 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.00386722
-Hartree energ DENC = -21819.98486735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37317238
PAW double counting = 18972.38982578 -18827.91259013
entropy T*S EENTRO = 0.03946408
eigenvalues EBANDS = -2156.44602988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29545230 eV
energy without entropy = -383.33491638 energy(sigma->0) = -383.30860700
--------------------------------------------------------------------------------------------------------
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 -57.6330 2 -57.5502 3 -57.8379 4 -57.7180 5 -57.5047
6 -58.0459 7 -93.1949 8 -93.4323 9 -93.2996 10 -93.0166
11 -92.9712 12 -93.2185 13 -93.6093 14 -93.3226 15 -93.0440
16 -93.2077 17 -79.4868 18 -79.9298 19 -80.4223 20 -80.1480
21 -79.5530 22 -79.9748 23 -80.5258 24 -80.3014 25 -72.1835
26 -72.3643 27 -72.5071 28 -72.1787 29 -72.6806 30 -72.3931
31 -41.7353 32 -41.6768 33 -43.5348 34 -41.3597 35 -41.3058
36 -41.3859 37 -41.7315 38 -41.8096 39 -41.7180 40 -44.7453
41 -44.5384 42 -40.0553 43 -39.9582 44 -40.0215 45 -40.0144
46 -39.9263 47 -40.0053 48 -43.0778 49 -43.0894 50 -43.2018
51 -43.2138 52 -41.8535 53 -41.7642 54 -43.6433 55 -41.4734
56 -41.3778 57 -41.4259 58 -41.8288 59 -41.8841 60 -41.8180
61 -44.8330 62 -44.7366 63 -40.0832 64 -40.0362 65 -40.1202
66 -40.0946 67 -40.1754 68 -40.1801 69 -43.3983 70 -43.3669
71 -43.1044 72 -43.1157
E-fermi : -5.3558 XC(G=0): -1.0324 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0861 2.00000
2 -24.9158 2.00000
3 -24.5228 2.00000
4 -24.4247 2.00000
5 -24.2884 2.00000
6 -24.2225 2.00000
7 -23.7727 2.00000
8 -23.6969 2.00000
9 -20.8701 2.00000
10 -20.6907 2.00000
11 -20.5479 2.00000
12 -20.5056 2.00000
13 -19.8215 2.00000
14 -19.7425 2.00000
15 -17.3923 2.00000
16 -17.2906 2.00000
17 -16.9022 2.00000
18 -16.7352 2.00000
19 -16.4392 2.00000
20 -16.3121 2.00000
21 -13.7433 2.00000
22 -13.7293 2.00000
23 -13.4737 2.00000
24 -13.2774 2.00000
25 -13.0462 2.00000
26 -12.9829 2.00000
27 -12.5553 2.00000
28 -12.4081 2.00000
29 -12.3685 2.00000
30 -12.3233 2.00000
31 -11.8140 2.00000
32 -11.7740 2.00000
33 -11.7694 2.00000
34 -11.6168 2.00000
35 -11.5183 2.00000
36 -11.4883 2.00000
37 -10.7516 2.00000
38 -10.6572 2.00000
39 -10.3594 2.00000
40 -10.3035 2.00000
41 -10.1022 2.00000
42 -10.0366 2.00000
43 -9.9083 2.00000
44 -9.8655 2.00000
45 -9.8260 2.00000
46 -9.8178 2.00000
47 -9.7408 2.00000
48 -9.6632 2.00000
49 -9.5441 2.00000
50 -9.5223 2.00000
51 -9.4320 2.00000
52 -9.3748 2.00000
53 -9.2513 2.00000
54 -9.2032 2.00000
55 -9.1391 2.00000
56 -9.1263 2.00000
57 -8.8612 2.00000
58 -8.8256 2.00000
59 -8.7785 2.00000
60 -8.6778 2.00000
61 -8.6490 2.00000
62 -8.4787 2.00000
63 -8.3513 2.00000
64 -8.2683 2.00000
65 -8.2353 2.00000
66 -8.1670 2.00000
67 -8.0703 2.00000
68 -8.0189 2.00000
69 -7.8681 2.00000
70 -7.7825 2.00000
71 -7.7407 2.00000
72 -7.5765 2.00000
73 -7.5064 2.00000
74 -7.4291 2.00000
75 -7.3652 2.00000
76 -7.2664 2.00000
77 -7.2230 2.00000
78 -7.1969 2.00000
79 -7.0920 2.00000
80 -7.0323 2.00000
81 -6.8780 2.00000
82 -6.8297 2.00000
83 -6.7380 2.00000
84 -6.5660 2.00000
85 -6.2903 2.00000
86 -6.2697 2.00000
87 -6.0574 2.00001
88 -5.9734 2.00011
89 -5.8492 2.00267
90 -5.5807 2.06738
91 -5.5420 2.03284
92 -5.4895 1.89697
93 -0.9652 -0.00000
94 -0.7103 -0.00000
95 -0.5876 -0.00000
96 -0.4772 -0.00000
97 -0.3044 -0.00000
98 -0.2794 -0.00000
99 -0.1172 -0.00000
100 -0.0240 0.00000
101 0.0383 0.00000
102 0.1727 0.00000
103 0.2037 0.00000
104 0.2369 0.00000
105 0.2870 0.00000
106 0.3398 0.00000
107 0.4043 0.00000
108 0.4220 0.00000
109 0.4824 0.00000
110 0.5120 0.00000
111 0.5316 0.00000
112 0.5674 0.00000
113 0.6201 0.00000
114 0.6681 0.00000
115 0.7051 0.00000
116 0.7219 0.00000
117 0.7454 0.00000
118 0.7760 0.00000
119 0.8170 0.00000
120 0.8477 0.00000
121 0.8612 0.00000
122 0.8825 0.00000
123 0.9080 0.00000
124 0.9308 0.00000
125 0.9833 0.00000
126 1.0226 0.00000
127 1.0540 0.00000
128 1.0704 0.00000
129 1.0877 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 -18.657
total augmentation occupancy for first ion, spin component: 1
7.270 -3.083 0.025 -0.197 -0.117 0.004 -0.031 -0.018
-3.083 1.333 -0.019 0.159 0.086 -0.002 0.017 0.010
0.025 -0.019 1.590 -0.005 0.002 0.137 0.004 -0.006
-0.197 0.159 -0.005 1.600 -0.006 0.004 0.128 0.002
-0.117 0.086 0.002 -0.006 1.595 -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 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3053.68096 5746.96306 6685.34743 1191.98015 1086.53706 -979.30539
Hartree 5113.78710 7781.12858 8925.05933 965.04997 922.98923 -935.37741
E(xc) -724.22686 -723.76698 -724.32422 0.65636 0.41132 0.02853
Local -10146.56983-15492.60731-17615.11557 -2114.14702 -1995.53076 1927.42795
n-local -63.42231 -63.60649 -65.71353 0.82459 0.33487 0.93117
augment 9.92525 9.36472 11.78458 -2.19828 -0.58468 -0.53350
Kinetic 2734.38933 2720.55248 2758.43143 -44.49700 -14.27471 -12.81604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6736056 -9.2091857 -11.7678030 -2.3312264 -0.1176720 0.3553036
in kB -1.7220924 -1.6394165 -2.0949008 -0.4150042 -0.0209479 0.0632510
external PRESSURE = -1.8188032 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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0.153E+02 0.306E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.805E+00 0.764E+01 0.380E-04 0.193E-04 0.962E-04
-.581E+02 0.208E+02 -.400E+02 0.595E+02 -.221E+02 0.425E+02 -.137E+01 0.125E+01 -.249E+01 -.150E-04 0.275E-04 -.835E-05
-.706E+02 0.143E+01 0.335E+02 0.725E+02 -.145E+01 -.359E+02 -.197E+01 0.114E-01 0.236E+01 -.237E-04 0.321E-04 0.222E-04
0.111E+02 -.524E+02 -.264E+02 -.128E+02 0.549E+02 0.267E+02 0.169E+01 -.255E+01 -.262E+00 0.171E-04 -.316E-04 -.289E-04
0.552E+00 0.133E+02 -.524E+02 -.161E+01 -.155E+02 0.544E+02 0.104E+01 0.221E+01 -.195E+01 0.110E-04 0.200E-04 -.353E-04
0.251E+02 -.370E+02 0.161E+01 -.281E+02 0.370E+02 -.138E+01 0.298E+01 0.188E-02 -.231E+00 0.312E-04 0.195E-05 0.187E-05
-.230E+02 -.652E+02 0.783E+00 0.240E+02 0.680E+02 -.252E+00 -.102E+01 -.286E+01 -.534E+00 -.152E-04 -.471E-04 0.522E-06
0.185E+02 0.315E+02 0.669E+02 -.221E+02 -.368E+02 -.703E+02 0.356E+01 0.535E+01 0.330E+01 -.509E-05 0.150E-04 0.137E-04
-.898E+02 -.258E+02 0.538E+02 0.965E+02 0.265E+02 -.564E+02 -.668E+01 -.627E+00 0.266E+01 -.250E-04 -.613E-06 0.262E-04
-.789E+02 0.415E+02 -.376E+02 0.834E+02 -.466E+02 0.395E+02 -.448E+01 0.523E+01 -.195E+01 -.129E-03 0.928E-04 -.655E-04
-.676E+02 -.729E+02 0.139E+02 0.712E+02 0.784E+02 -.167E+02 -.355E+01 -.553E+01 0.280E+01 -.116E-03 -.133E-03 0.312E-04
-----------------------------------------------------------------------------------------------
-.416E+02 0.209E+02 0.926E+02 -.128E-12 0.284E-13 0.924E-13 0.416E+02 -.208E+02 -.926E+02 0.163E-02 0.203E-02 0.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80840 10.61314 6.34920 0.021120 0.088166 -0.027680
11.19456 8.42747 8.54619 0.000616 0.001760 -0.002816
13.90157 10.38781 6.17196 -0.081250 0.052768 0.075251
17.44878 7.04386 4.62662 0.050233 -0.025419 0.031211
15.58146 7.78219 6.96561 -0.042878 0.018719 -0.126090
15.13680 5.05312 4.00584 -0.003691 -0.001049 -0.001635
10.24454 9.94760 8.01697 -0.007612 0.022447 -0.012130
12.43387 11.51322 6.26983 0.039507 0.034617 -0.026194
7.08750 9.61839 8.35434 -0.003046 -0.002371 0.001399
5.41900 7.95866 10.20426 0.003890 0.016115 -0.001334
6.96633 6.64421 7.86589 -0.003923 0.009664 -0.005685
17.34594 7.68353 6.39473 -0.137853 -0.063281 0.125536
16.96335 5.26441 4.35836 0.011612 -0.001456 -0.011562
19.28628 10.11139 6.88817 0.016839 0.000532 -0.000706
19.01931 12.28934 8.95110 0.115609 0.042694 0.028973
18.10613 12.80800 6.11009 -0.020836 0.016465 0.105571
10.34369 11.15319 9.14413 0.000954 0.005019 0.015633
8.65795 9.50790 7.89613 0.010414 -0.003136 0.001243
12.50617 12.35803 7.72444 -0.045109 0.116242 -0.143001
12.44959 12.51564 4.93845 -0.016522 0.076147 0.085067
18.22309 6.71829 7.41027 0.195387 -0.044014 -0.113364
17.97264 9.21218 6.45800 0.025298 -0.072859 0.037151
17.41635 4.49249 5.77414 -0.001883 -0.012064 0.006913
17.85350 4.52390 3.16080 0.003309 -0.017157 -0.010944
6.49899 8.04398 8.82591 0.000115 0.006713 -0.000537
7.00287 6.89402 6.16218 -0.006894 0.002930 0.003512
3.99338 8.92576 10.09719 0.001600 -0.004795 -0.004904
18.82137 11.73256 7.29597 -0.034243 0.016736 -0.073099
18.44197 12.41844 4.46907 0.012884 -0.009504 -0.058398
20.60458 12.68807 9.50144 -0.038577 -0.008113 -0.030825
10.80762 9.80298 5.59908 0.017992 0.045261 0.003927
10.05363 11.34668 6.01788 -0.124066 -0.019936 -0.012325
11.05750 11.79596 8.94821 -0.000848 0.005118 0.007036
11.09459 7.60699 7.81932 -0.002142 0.001362 -0.001851
10.81505 8.06526 9.51384 -0.001891 0.006924 -0.003214
12.26618 8.64589 8.67027 0.002681 -0.001737 -0.000937
14.88201 10.88602 6.18363 -0.022888 0.096365 -0.027697
13.84818 9.74521 5.28162 -0.018689 0.009585 -0.032675
13.86360 9.74455 7.05819 0.028893 -0.067285 0.013001
13.27942 12.92848 7.86703 -0.043216 0.006201 0.027896
13.32846 12.64897 4.54347 -0.124431 0.044828 -0.000598
6.91489 10.53182 9.52439 -0.001546 -0.001880 -0.002244
6.32299 10.15035 7.18858 -0.000385 -0.000801 -0.003225
5.03215 6.52496 10.32729 0.000375 -0.004888 0.004167
6.11018 8.44637 11.43232 0.005082 0.002242 0.000677
8.34418 6.21061 8.23952 0.000186 -0.002536 -0.003943
5.97257 5.57612 8.17148 -0.000351 -0.001530 -0.002763
7.79662 7.37266 5.74306 -0.004488 -0.000115 -0.001591
6.14824 7.10680 5.65236 0.006833 0.002938 0.000395
3.98766 9.87797 10.45255 0.004435 0.003791 0.000540
3.31282 8.80596 9.35090 0.005717 0.000014 0.007139
16.86150 7.68276 3.94329 0.017870 0.007977 0.072209
18.50548 7.14848 4.32931 0.057315 -0.022208 -0.075082
18.12011 5.77990 7.14712 0.093408 -0.080597 0.059886
15.06394 8.40239 6.22811 -0.094424 -0.048137 0.041910
15.50492 8.28858 7.94271 -0.005988 -0.146338 -0.076017
15.04502 6.81964 7.00088 0.230011 -0.003908 0.113560
14.85918 3.99025 3.93724 0.006179 -0.003439 -0.000026
14.85741 5.53480 3.05523 -0.007525 0.000725 0.001903
14.52470 5.50854 4.79875 0.000486 0.002155 0.001439
17.50462 3.52616 5.73999 0.003039 0.007968 0.002195
17.45851 4.44420 2.27942 -0.000098 -0.003911 -0.003296
19.94974 9.53929 8.09722 -0.005510 -0.011893 -0.001424
20.23933 10.10653 5.73817 -0.023271 -0.006840 0.006159
18.19359 13.52921 9.04590 -0.011120 0.018719 -0.003253
18.52779 11.22950 9.87075 -0.015805 -0.039920 0.035130
16.61178 12.79337 6.22192 0.016351 -0.002402 -0.000539
18.61490 14.18637 6.37759 -0.004560 -0.021665 -0.002781
17.94819 11.65674 4.01240 -0.037768 -0.029626 -0.022363
19.38703 12.49522 4.10164 0.034644 0.006652 -0.004476
21.24544 11.94065 9.76282 -0.021927 0.038699 -0.015215
21.11331 13.46855 9.08855 -0.023627 -0.048446 0.031815
-----------------------------------------------------------------------------------
total drift: -0.016628 0.047568 -0.008794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2954523050 eV
energy without entropy= -383.3349163846 energy(sigma->0) = -383.30860700
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
3 0.675 1.516 0.018 2.208
4 0.672 1.493 0.013 2.178
5 0.674 1.513 0.017 2.204
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.674 0.966 0.319 1.959
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.669 0.964 0.337 1.969
13 0.672 0.959 0.319 1.950
14 0.674 0.966 0.272 1.911
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.218
19 1.243 2.946 0.010 4.200
20 1.247 2.938 0.011 4.196
21 1.246 2.945 0.011 4.203
22 1.236 2.970 0.005 4.211
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.239 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.161
32 0.158 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 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.165
39 0.163 0.002 0.000 0.165
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 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.164 0.002 0.000 0.166
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508499. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8021. 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): 307.348
User time (sec): 302.717
System time (sec): 4.631
Elapsed time (sec): 307.427
Maximum memory used (kb): 2892948.
Average memory used (kb): N/A
Minor page faults: 247017
Major page faults: 0
Voluntary context switches: 3565