iterations/neb0_image06_iter7_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 00:34:03
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 0.359 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.521 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.414 0.578 0.419- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.568 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.606 0.635 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.286 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.607 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.455 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.630 0.581 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.633- 72 1.01 71 1.01 15 1.73
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.10
33 0.366 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.495 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.463 0.487 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.421 0.418- 5 1.09
56 0.518 0.411 0.530- 5 1.10
57 0.503 0.340 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.609 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.01
72 0.706 0.668 0.606- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358504350 0.535743720 0.423002600
0.371095470 0.426774370 0.569420810
0.462413470 0.521139680 0.412322890
0.583459940 0.346927420 0.308913240
0.519839570 0.388404740 0.462788210
0.506613880 0.247222810 0.267343280
0.339447260 0.502751630 0.534025170
0.413578980 0.578244840 0.418680750
0.234233140 0.486337100 0.556668370
0.178537010 0.403308010 0.679998160
0.230161850 0.337630330 0.524178630
0.578749890 0.380333820 0.425997380
0.567514100 0.257858010 0.290953810
0.645080340 0.500339180 0.459574870
0.635957350 0.609058150 0.596924070
0.605666540 0.635105830 0.407472520
0.342721680 0.562976000 0.609274890
0.286494700 0.480691620 0.526097420
0.415349330 0.622262220 0.513927810
0.414001610 0.628896730 0.330867710
0.607413660 0.331366740 0.493937830
0.601281610 0.455476010 0.430854260
0.582747360 0.219182280 0.385243110
0.597225290 0.220877920 0.211070050
0.214567930 0.407639470 0.588133560
0.231383090 0.349958780 0.410547620
0.131012670 0.451618000 0.672808840
0.629524930 0.581396700 0.486600240
0.616650570 0.616014110 0.297852710
0.688937530 0.628872440 0.633199580
0.358049710 0.495315210 0.372939250
0.333572040 0.572886800 0.400971260
0.366495620 0.595155270 0.596221800
0.367771940 0.385769170 0.520926030
0.358426830 0.408707290 0.633922380
0.406815010 0.437747300 0.577710900
0.494517670 0.547934480 0.411823720
0.461208650 0.490039420 0.351740560
0.463371900 0.487045870 0.469699310
0.440583970 0.651596450 0.524136530
0.442399570 0.637593820 0.302275500
0.228433770 0.532008660 0.634684970
0.208699190 0.512916620 0.478981000
0.165649140 0.331602090 0.688118100
0.201572640 0.427646440 0.761874300
0.276085170 0.315950160 0.549083700
0.197034120 0.284226170 0.544471420
0.257811630 0.374000230 0.382638540
0.202911700 0.360672420 0.376578550
0.130829510 0.499212740 0.696566120
0.108351520 0.445684630 0.623032960
0.564044360 0.378691900 0.262925640
0.618793330 0.352066520 0.289307580
0.605770730 0.284276520 0.476425240
0.500937830 0.420986210 0.418031630
0.518261020 0.410527110 0.529760980
0.502701570 0.339973930 0.464977390
0.497282850 0.194121120 0.262710450
0.497366950 0.271387960 0.203976300
0.486198920 0.270123110 0.320102680
0.585473650 0.170852630 0.383008270
0.584023580 0.216824760 0.152385740
0.667080130 0.471561980 0.540240430
0.676779480 0.499953860 0.382921460
0.608522580 0.671207990 0.603670960
0.619674430 0.556091210 0.658809460
0.555895440 0.634220760 0.415254250
0.622611360 0.703925920 0.425737890
0.600373900 0.577241020 0.267898080
0.648418840 0.619364860 0.273646380
0.710137370 0.591747420 0.651094940
0.705727230 0.667859600 0.606123280
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)
0.35850435 0.53574372 0.42300260
0.37109547 0.42677437 0.56942081
0.46241347 0.52113968 0.41232289
0.58345994 0.34692742 0.30891324
0.51983957 0.38840474 0.46278821
0.50661388 0.24722281 0.26734328
0.33944726 0.50275163 0.53402517
0.41357898 0.57824484 0.41868075
0.23423314 0.48633710 0.55666837
0.17853701 0.40330801 0.67999816
0.23016185 0.33763033 0.52417863
0.57874989 0.38033382 0.42599738
0.56751410 0.25785801 0.29095381
0.64508034 0.50033918 0.45957487
0.63595735 0.60905815 0.59692407
0.60566654 0.63510583 0.40747252
0.34272168 0.56297600 0.60927489
0.28649470 0.48069162 0.52609742
0.41534933 0.62226222 0.51392781
0.41400161 0.62889673 0.33086771
0.60741366 0.33136674 0.49393783
0.60128161 0.45547601 0.43085426
0.58274736 0.21918228 0.38524311
0.59722529 0.22087792 0.21107005
0.21456793 0.40763947 0.58813356
0.23138309 0.34995878 0.41054762
0.13101267 0.45161800 0.67280884
0.62952493 0.58139670 0.48660024
0.61665057 0.61601411 0.29785271
0.68893753 0.62887244 0.63319958
0.35804971 0.49531521 0.37293925
0.33357204 0.57288680 0.40097126
0.36649562 0.59515527 0.59622180
0.36777194 0.38576917 0.52092603
0.35842683 0.40870729 0.63392238
0.40681501 0.43774730 0.57771090
0.49451767 0.54793448 0.41182372
0.46120865 0.49003942 0.35174056
0.46337190 0.48704587 0.46969931
0.44058397 0.65159645 0.52413653
0.44239957 0.63759382 0.30227550
0.22843377 0.53200866 0.63468497
0.20869919 0.51291662 0.47898100
0.16564914 0.33160209 0.68811810
0.20157264 0.42764644 0.76187430
0.27608517 0.31595016 0.54908370
0.19703412 0.28422617 0.54447142
0.25781163 0.37400023 0.38263854
0.20291170 0.36067242 0.37657855
0.13082951 0.49921274 0.69656612
0.10835152 0.44568463 0.62303296
0.56404436 0.37869190 0.26292564
0.61879333 0.35206652 0.28930758
0.60577073 0.28427652 0.47642524
0.50093783 0.42098621 0.41803163
0.51826102 0.41052711 0.52976098
0.50270157 0.33997393 0.46497739
0.49728285 0.19412112 0.26271045
0.49736695 0.27138796 0.20397630
0.48619892 0.27012311 0.32010268
0.58547365 0.17085263 0.38300827
0.58402358 0.21682476 0.15238574
0.66708013 0.47156198 0.54024043
0.67677948 0.49995386 0.38292146
0.60852258 0.67120799 0.60367096
0.61967443 0.55609121 0.65880946
0.55589544 0.63422076 0.41525425
0.62261136 0.70392592 0.42573789
0.60037390 0.57724102 0.26789808
0.64841884 0.61936486 0.27364638
0.71013737 0.59174742 0.65109494
0.70572723 0.66785960 0.60612328
position of ions in cartesian coordinates (Angst):
10.75513050 10.71487440 6.34503900
11.13286410 8.53548740 8.54131215
13.87240410 10.42279360 6.18484335
17.50379820 6.93854840 4.63369860
15.59518710 7.76809480 6.94182315
15.19841640 4.94445620 4.01014920
10.18341780 10.05503260 8.01037755
12.40736940 11.56489680 6.28021125
7.02699420 9.72674200 8.35002555
5.35611030 8.06616020 10.19997240
6.90485550 6.75260660 7.86267945
17.36249670 7.60667640 6.38996070
17.02542300 5.15716020 4.36430715
19.35241020 10.00678360 6.89362305
19.07872050 12.18116300 8.95386105
18.16999620 12.70211660 6.11208780
10.28165040 11.25952000 9.13912335
8.59484100 9.61383240 7.89146130
12.46047990 12.44524440 7.70891715
12.42004830 12.57793460 4.96301565
18.22240980 6.62733480 7.40906745
18.03844830 9.10952020 6.46281390
17.48242080 4.38364560 5.77864665
17.91675870 4.41755840 3.16605075
6.43703790 8.15278940 8.82200340
6.94149270 6.99917560 6.15821430
3.93038010 9.03236000 10.09213260
18.88574790 11.62793400 7.29900360
18.49951710 12.32028220 4.46779065
20.66812590 12.57744880 9.49799370
10.74149130 9.90630420 5.59408875
10.00716120 11.45773600 6.01456890
10.99486860 11.90310540 8.94332700
11.03315820 7.71538340 7.81389045
10.75280490 8.17414580 9.50883570
12.20445030 8.75494600 8.66566350
14.83553010 10.95868960 6.17735580
13.83625950 9.80078840 5.27610840
13.90115700 9.74091740 7.04548965
13.21751910 13.03192900 7.86204795
13.27198710 12.75187640 4.53413250
6.85301310 10.64017320 9.52027455
6.26097570 10.25833240 7.18471500
4.96947420 6.63204180 10.32177150
6.04717920 8.55292880 11.42811450
8.28255510 6.31900320 8.23625550
5.91102360 5.68452340 8.16707130
7.73434890 7.48000460 5.73957810
6.08735100 7.21344840 5.64867825
3.92488530 9.98425480 10.44849180
3.25054560 8.91369260 9.34549440
16.92133080 7.57383800 3.94388460
18.56379990 7.04133040 4.33961370
18.17312190 5.68553040 7.14637860
15.02813490 8.41972420 6.27047445
15.54783060 8.21054220 7.94641470
15.08104710 6.79947860 6.97466085
14.91848550 3.88242240 3.94065675
14.92100850 5.42775920 3.05964450
14.58596760 5.40246220 4.80154020
17.56420950 3.41705260 5.74512405
17.52070740 4.33649520 2.28578610
20.01240390 9.43123960 8.10360645
20.30338440 9.99907720 5.74382190
18.25567740 13.42415980 9.05506440
18.59023290 11.12182420 9.88214190
16.67686320 12.68441520 6.22881375
18.67834080 14.07851840 6.38606835
18.01121700 11.54482040 4.01847120
19.45256520 12.38729720 4.10469570
21.30412110 11.83494840 9.76642410
21.17181690 13.35719200 9.09184920
--------------------------------------------------------------------------------------------------------
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 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2398
Maximum index for augmentation-charges 4249 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1621200E+04 (-0.4228477E+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 = 15289.44868340
-Hartree energ DENC = -20805.81754071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01016489
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02211457
eigenvalues EBANDS = -932.31350572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1621.19986862 eV
energy without entropy = 1621.17775405 energy(sigma->0) = 1621.19249710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319642E+04 (-0.1241246E+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 = 15289.44868340
-Hartree energ DENC = -20805.81754071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01016489
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01010847
eigenvalues EBANDS = -2251.92364750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.55750380 eV
energy without entropy = 301.56761227 energy(sigma->0) = 301.56087329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6593590E+03 (-0.6547679E+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 = 15289.44868340
-Hartree energ DENC = -20805.81754071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01016489
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01306717
eigenvalues EBANDS = -2911.30583953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.80151259 eV
energy without entropy = -357.81457976 energy(sigma->0) = -357.80586831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7543544E+02 (-0.7515985E+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 = 15289.44868340
-Hartree energ DENC = -20805.81754071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01016489
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03027697
eigenvalues EBANDS = -2986.75849284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23695610 eV
energy without entropy = -433.26723307 energy(sigma->0) = -433.24704842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1694086E+01 (-0.1691640E+01)
number of electron 184.0000020 magnetization
augmentation part 8.2969628 magnetization
Broyden mixing:
rms(total) = 0.42697E+01 rms(broyden)= 0.42672E+01
rms(prec ) = 0.44298E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -20805.81754071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01016489
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049728
eigenvalues EBANDS = -2988.45279953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93104248 eV
energy without entropy = -434.96153976 energy(sigma->0) = -434.94120824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4603024E+02 (-0.1506406E+02)
number of electron 184.0000016 magnetization
augmentation part 6.3982483 magnetization
Broyden mixing:
rms(total) = 0.20870E+01 rms(broyden)= 0.20862E+01
rms(prec ) = 0.21248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21232.45000051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.34589304
PAW double counting = 10135.85836472 -9990.38164640
entropy T*S EENTRO = 0.04171165
eigenvalues EBANDS = -2536.00551068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90079918 eV
energy without entropy = -388.94251084 energy(sigma->0) = -388.91470307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3488754E+01 (-0.1256140E+01)
number of electron 184.0000016 magnetization
augmentation part 6.1045085 magnetization
Broyden mixing:
rms(total) = 0.10427E+01 rms(broyden)= 0.10424E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21372.25339628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.53276698
PAW double counting = 15055.31195141 -14910.55418889
entropy T*S EENTRO = 0.04150343
eigenvalues EBANDS = -2400.18107040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41204475 eV
energy without entropy = -385.45354818 energy(sigma->0) = -385.42587923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1435049E+01 (-0.2444182E+00)
number of electron 184.0000017 magnetization
augmentation part 6.2004583 magnetization
Broyden mixing:
rms(total) = 0.42918E+00 rms(broyden)= 0.42912E+00
rms(prec ) = 0.44748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.2726 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21442.99091180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.51506805
PAW double counting = 17300.24669062 -17155.70440275
entropy T*S EENTRO = 0.02518806
eigenvalues EBANDS = -2331.75901672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.97699555 eV
energy without entropy = -384.00218361 energy(sigma->0) = -383.98539157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5621403E+00 (-0.6064192E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1709752 magnetization
Broyden mixing:
rms(total) = 0.10212E+00 rms(broyden)= 0.10201E+00
rms(prec ) = 0.12127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
2.2787 1.0216 1.0216 1.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21523.45275059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69193092
PAW double counting = 18982.58760484 -18838.34958284
entropy T*S EENTRO = 0.03547682
eigenvalues EBANDS = -2254.61792341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41485527 eV
energy without entropy = -383.45033209 energy(sigma->0) = -383.42668088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4131127E-01 (-0.3238995E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1578791 magnetization
Broyden mixing:
rms(total) = 0.11031E+00 rms(broyden)= 0.11003E+00
rms(prec ) = 0.12840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
2.2616 1.3181 1.0211 1.0211 0.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21544.14860812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25488830
PAW double counting = 19046.43446696 -18902.15109454
entropy T*S EENTRO = 0.03843079
eigenvalues EBANDS = -2234.49201639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37354400 eV
energy without entropy = -383.41197479 energy(sigma->0) = -383.38635427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2373030E-01 (-0.2325831E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1574911 magnetization
Broyden mixing:
rms(total) = 0.72257E-01 rms(broyden)= 0.71902E-01
rms(prec ) = 0.86166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
2.2604 1.3701 1.0386 1.0386 0.8689 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21550.41809785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37637448
PAW double counting = 19044.76508060 -18900.45378770
entropy T*S EENTRO = 0.04233510
eigenvalues EBANDS = -2228.35210733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34981370 eV
energy without entropy = -383.39214880 energy(sigma->0) = -383.36392540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1340697E-01 (-0.4076253E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1572787 magnetization
Broyden mixing:
rms(total) = 0.52084E-01 rms(broyden)= 0.52024E-01
rms(prec ) = 0.66219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
2.2752 2.2752 1.1160 1.1160 0.7395 0.7045 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21560.18118719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56719097
PAW double counting = 19047.86537208 -18903.51826103
entropy T*S EENTRO = 0.04072862
eigenvalues EBANDS = -2218.80063917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33640673 eV
energy without entropy = -383.37713535 energy(sigma->0) = -383.34998294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1357305E-01 (-0.1011753E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1574488 magnetization
Broyden mixing:
rms(total) = 0.60696E-01 rms(broyden)= 0.60448E-01
rms(prec ) = 0.70317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
2.3712 2.3712 1.1316 1.1316 0.8592 0.8592 0.3453 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21579.80017433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90621121
PAW double counting = 19022.47880201 -18878.06335179
entropy T*S EENTRO = 0.04048335
eigenvalues EBANDS = -2199.57519312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32283368 eV
energy without entropy = -383.36331703 energy(sigma->0) = -383.33632813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5661697E-02 (-0.4446681E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1553914 magnetization
Broyden mixing:
rms(total) = 0.23498E-01 rms(broyden)= 0.23262E-01
rms(prec ) = 0.33346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
2.7158 2.7158 1.0234 1.0234 1.0051 1.0051 0.6249 0.4072 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21586.75519827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03629064
PAW double counting = 19024.33776531 -18879.91404639
entropy T*S EENTRO = 0.03849684
eigenvalues EBANDS = -2192.75086911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31717198 eV
energy without entropy = -383.35566882 energy(sigma->0) = -383.33000426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3039707E-02 (-0.6779019E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1535754 magnetization
Broyden mixing:
rms(total) = 0.18403E-01 rms(broyden)= 0.18355E-01
rms(prec ) = 0.25330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
3.1539 2.5072 1.1194 1.1194 1.1670 1.1670 1.0026 0.5256 0.4261 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21598.54828247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21613616
PAW double counting = 19003.23524768 -18858.78939358
entropy T*S EENTRO = 0.03920027
eigenvalues EBANDS = -2181.16350874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32021169 eV
energy without entropy = -383.35941196 energy(sigma->0) = -383.33327845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1077395E-01 (-0.4498619E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1518521 magnetization
Broyden mixing:
rms(total) = 0.10773E-01 rms(broyden)= 0.10760E-01
rms(prec ) = 0.16154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
3.7891 2.4931 1.7995 1.0107 1.0107 1.2515 1.0301 1.0301 0.5384 0.4259
0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21606.75747349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30092777
PAW double counting = 18993.09310318 -18848.64352884
entropy T*S EENTRO = 0.03856975
eigenvalues EBANDS = -2173.05297301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33098563 eV
energy without entropy = -383.36955539 energy(sigma->0) = -383.34384222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1384002E-01 (-0.4186423E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1515332 magnetization
Broyden mixing:
rms(total) = 0.86106E-02 rms(broyden)= 0.85813E-02
rms(prec ) = 0.11242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
4.6850 2.5228 2.3478 1.0424 1.0424 1.1458 1.1458 1.0186 0.9340 0.5247
0.4299 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21615.80635925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36596066
PAW double counting = 18973.95244760 -18829.49887202
entropy T*S EENTRO = 0.03908444
eigenvalues EBANDS = -2164.08747609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34482565 eV
energy without entropy = -383.38391009 energy(sigma->0) = -383.35785380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9162162E-02 (-0.2061398E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1514196 magnetization
Broyden mixing:
rms(total) = 0.66796E-02 rms(broyden)= 0.66701E-02
rms(prec ) = 0.80546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
4.9407 2.5220 2.4165 1.1038 1.1038 1.1434 1.1434 1.0562 0.7743 0.7743
0.5173 0.4306 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21620.33127753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38884385
PAW double counting = 18970.34800405 -18825.89399010
entropy T*S EENTRO = 0.03883316
eigenvalues EBANDS = -2159.59479023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35398782 eV
energy without entropy = -383.39282097 energy(sigma->0) = -383.36693220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5908205E-02 (-0.3231147E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1514654 magnetization
Broyden mixing:
rms(total) = 0.54168E-02 rms(broyden)= 0.54155E-02
rms(prec ) = 0.64912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
5.4222 2.5243 2.5243 1.5038 1.5038 1.1068 1.0836 1.0836 0.9397 0.9397
0.8518 0.5229 0.4301 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21621.58892353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38610495
PAW double counting = 18973.69687498 -18829.24212215
entropy T*S EENTRO = 0.03878175
eigenvalues EBANDS = -2158.34100102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35989602 eV
energy without entropy = -383.39867777 energy(sigma->0) = -383.37282327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7969438E-02 (-0.5988926E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1514703 magnetization
Broyden mixing:
rms(total) = 0.23344E-02 rms(broyden)= 0.23265E-02
rms(prec ) = 0.30670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
6.6632 2.9666 2.3343 2.0033 1.2632 1.2632 1.0829 1.0829 0.9205 0.9205
0.8776 0.8776 0.5228 0.4301 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21623.17204978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38306740
PAW double counting = 18981.11485724 -18836.65854407
entropy T*S EENTRO = 0.03887778
eigenvalues EBANDS = -2156.76446303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36786546 eV
energy without entropy = -383.40674324 energy(sigma->0) = -383.38082472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3539441E-02 (-0.1444096E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1514678 magnetization
Broyden mixing:
rms(total) = 0.22037E-02 rms(broyden)= 0.22008E-02
rms(prec ) = 0.26029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6177
7.0204 3.3193 2.2855 2.1733 1.2935 1.2935 1.2202 1.2202 0.9915 0.9915
0.9758 0.9758 0.8478 0.5231 0.4301 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21623.93170842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37815198
PAW double counting = 18981.26519501 -18836.80792285
entropy T*S EENTRO = 0.03884474
eigenvalues EBANDS = -2156.00435436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37140490 eV
energy without entropy = -383.41024964 energy(sigma->0) = -383.38435315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3005564E-02 (-0.1970729E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1513515 magnetization
Broyden mixing:
rms(total) = 0.14715E-02 rms(broyden)= 0.14700E-02
rms(prec ) = 0.17331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
7.4338 3.6229 2.2788 2.2788 1.4368 1.4368 1.2282 0.9424 0.9424 1.0601
1.0601 1.0297 1.0297 0.8426 0.5229 0.4301 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21624.18766371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37365241
PAW double counting = 18981.71232056 -18837.25528570
entropy T*S EENTRO = 0.03887471
eigenvalues EBANDS = -2155.74669772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37441046 eV
energy without entropy = -383.41328517 energy(sigma->0) = -383.38736870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1195319E-02 (-0.4938359E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1512566 magnetization
Broyden mixing:
rms(total) = 0.90890E-03 rms(broyden)= 0.90702E-03
rms(prec ) = 0.10969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6794
7.8458 4.0726 2.4035 2.4035 1.3181 1.3181 1.3951 1.3951 0.9806 0.9806
1.0591 1.0591 0.9371 0.9371 0.8488 0.5230 0.4301 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21624.27852993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37134409
PAW double counting = 18981.51009747 -18837.05312172
entropy T*S EENTRO = 0.03885687
eigenvalues EBANDS = -2155.65464156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37560578 eV
energy without entropy = -383.41446265 energy(sigma->0) = -383.38855807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.8745726E-03 (-0.4178084E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1513041 magnetization
Broyden mixing:
rms(total) = 0.50985E-03 rms(broyden)= 0.50903E-03
rms(prec ) = 0.63091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
8.0985 4.4603 2.5163 2.5163 1.8893 1.3492 1.3492 1.1960 1.1960 0.9564
0.9564 1.0459 1.0459 0.9256 0.9256 0.8125 0.5230 0.4301 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21624.31714874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36941238
PAW double counting = 18981.74124773 -18837.28408493
entropy T*S EENTRO = 0.03886895
eigenvalues EBANDS = -2155.61516473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37648036 eV
energy without entropy = -383.41534931 energy(sigma->0) = -383.38943667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4360713E-03 (-0.1630672E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1512941 magnetization
Broyden mixing:
rms(total) = 0.36942E-03 rms(broyden)= 0.36855E-03
rms(prec ) = 0.44849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7650
8.5455 5.0630 2.8146 2.5861 1.7734 1.4241 1.4241 0.3213 0.4301 0.5230
0.9731 0.9731 1.2916 1.0458 1.0458 1.1095 1.1095 0.9952 0.9952 0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21624.32566934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36914050
PAW double counting = 18981.57379447 -18837.11662838
entropy T*S EENTRO = 0.03887318
eigenvalues EBANDS = -2155.60681585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37691643 eV
energy without entropy = -383.41578961 energy(sigma->0) = -383.38987415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2393394E-03 (-0.1011185E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1512736 magnetization
Broyden mixing:
rms(total) = 0.36798E-03 rms(broyden)= 0.36776E-03
rms(prec ) = 0.42001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7507
8.6132 5.2764 2.9665 2.4900 1.9950 1.3136 1.3136 1.3840 1.3840 0.3213
0.4301 0.5230 0.9751 0.9751 0.9926 0.9926 1.0853 1.0853 0.9262 0.9262
0.7958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21624.33272972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36880130
PAW double counting = 18981.33182713 -18836.87465093
entropy T*S EENTRO = 0.03888084
eigenvalues EBANDS = -2155.59967337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37715577 eV
energy without entropy = -383.41603661 energy(sigma->0) = -383.39011605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7298394E-04 (-0.2739044E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1512702 magnetization
Broyden mixing:
rms(total) = 0.17922E-03 rms(broyden)= 0.17842E-03
rms(prec ) = 0.21372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
8.6348 5.4830 2.9410 2.6377 2.1599 1.4059 1.4059 1.4702 1.4702 0.9853
0.9853 1.1447 1.1447 1.1062 1.1062 0.3213 0.4301 0.5230 0.9511 0.9511
0.9015 0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21624.33790411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36890244
PAW double counting = 18981.21596428 -18836.75884376
entropy T*S EENTRO = 0.03886925
eigenvalues EBANDS = -2155.59460585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37722875 eV
energy without entropy = -383.41609800 energy(sigma->0) = -383.39018517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6485629E-04 (-0.2801660E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1512798 magnetization
Broyden mixing:
rms(total) = 0.17017E-03 rms(broyden)= 0.16979E-03
rms(prec ) = 0.19154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7886
8.7755 5.6479 3.3780 2.5207 2.2192 2.2192 1.3523 1.3523 1.2070 1.2070
1.1225 1.1225 1.0798 1.0798 0.9989 0.9989 0.3213 0.4301 0.5230 0.9282
0.9282 0.9029 0.8233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21624.33284609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36876096
PAW double counting = 18980.99005574 -18836.53299275
entropy T*S EENTRO = 0.03886634
eigenvalues EBANDS = -2155.59952681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37729361 eV
energy without entropy = -383.41615995 energy(sigma->0) = -383.39024905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3193869E-04 (-0.1546015E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1512791 magnetization
Broyden mixing:
rms(total) = 0.14407E-03 rms(broyden)= 0.14391E-03
rms(prec ) = 0.15700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8000
8.8081 5.9604 3.6931 2.5563 2.5563 2.0173 1.3203 1.3203 1.3258 1.3258
1.2456 1.2456 0.9789 0.9789 1.0442 1.0442 0.3213 0.4301 0.5230 0.9929
0.9929 0.8651 0.8651 0.7883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21624.33583336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36883517
PAW double counting = 18980.97384829 -18836.51676475
entropy T*S EENTRO = 0.03886493
eigenvalues EBANDS = -2155.59666483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37732555 eV
energy without entropy = -383.41619047 energy(sigma->0) = -383.39028052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1276884E-04 (-0.7532974E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1512681 magnetization
Broyden mixing:
rms(total) = 0.88790E-04 rms(broyden)= 0.88720E-04
rms(prec ) = 0.98584E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7980
8.8922 6.0391 3.8826 2.5507 2.5507 1.9358 1.4638 1.4638 1.2915 1.2915
1.3390 1.3390 0.3213 0.4301 0.5230 0.9857 0.9857 1.0370 1.0370 0.9427
0.9427 1.0032 1.0032 0.8489 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21624.33473898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36887966
PAW double counting = 18981.08166313 -18836.62458989
entropy T*S EENTRO = 0.03886476
eigenvalues EBANDS = -2155.59780599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37733831 eV
energy without entropy = -383.41620308 energy(sigma->0) = -383.39029324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8542604E-05 (-0.4260129E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1512681 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15289.44868340
-Hartree energ DENC = -21624.33256371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36881351
PAW double counting = 18981.09943481 -18836.64233642
entropy T*S EENTRO = 0.03886532
eigenvalues EBANDS = -2155.59994937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37734686 eV
energy without entropy = -383.41621217 energy(sigma->0) = -383.39030196
--------------------------------------------------------------------------------------------------------
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 -57.6107 2 -57.5351 3 -57.9012 4 -57.7107 5 -57.5502
6 -58.0404 7 -93.1825 8 -93.4457 9 -93.2787 10 -92.9997
11 -92.9526 12 -93.2279 13 -93.6052 14 -93.3189 15 -93.0463
16 -93.2080 17 -79.4866 18 -79.9184 19 -80.4050 20 -80.1491
21 -79.5462 22 -79.9435 23 -80.5142 24 -80.2978 25 -72.1620
26 -72.3450 27 -72.4887 28 -72.1822 29 -72.7006 30 -72.3710
31 -41.7168 32 -41.6388 33 -43.5379 34 -41.3465 35 -41.2916
36 -41.3768 37 -41.7393 38 -41.8128 39 -41.7329 40 -44.7558
41 -44.5780 42 -40.0355 43 -39.9367 44 -40.0037 45 -40.0013
46 -39.9111 47 -39.9876 48 -43.0565 49 -43.0742 50 -43.1854
51 -43.2011 52 -41.8410 53 -41.7393 54 -43.6342 55 -41.5172
56 -41.4432 57 -41.4900 58 -41.8242 59 -41.8774 60 -41.8117
61 -44.8249 62 -44.7378 63 -40.0821 64 -40.0479 65 -40.1108
66 -40.0803 67 -40.1705 68 -40.1842 69 -43.3642 70 -43.3249
71 -43.1394 72 -43.1586
E-fermi : -5.3366 XC(G=0): -1.0333 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0764 2.00000
2 -24.9222 2.00000
3 -24.5158 2.00000
4 -24.4147 2.00000
5 -24.2681 2.00000
6 -24.2143 2.00000
7 -23.7389 2.00000
8 -23.6924 2.00000
9 -20.8614 2.00000
10 -20.6736 2.00000
11 -20.5588 2.00000
12 -20.4890 2.00000
13 -19.8281 2.00000
14 -19.7217 2.00000
15 -17.3784 2.00000
16 -17.2793 2.00000
17 -16.9083 2.00000
18 -16.7357 2.00000
19 -16.4498 2.00000
20 -16.3306 2.00000
21 -13.7609 2.00000
22 -13.7363 2.00000
23 -13.4762 2.00000
24 -13.3366 2.00000
25 -13.0442 2.00000
26 -12.9640 2.00000
27 -12.5493 2.00000
28 -12.4242 2.00000
29 -12.4169 2.00000
30 -12.3334 2.00000
31 -11.8388 2.00000
32 -11.7593 2.00000
33 -11.7395 2.00000
34 -11.6020 2.00000
35 -11.5513 2.00000
36 -11.4656 2.00000
37 -10.7460 2.00000
38 -10.6374 2.00000
39 -10.3526 2.00000
40 -10.3236 2.00000
41 -10.0932 2.00000
42 -10.0202 2.00000
43 -9.8963 2.00000
44 -9.8365 2.00000
45 -9.8168 2.00000
46 -9.7961 2.00000
47 -9.7378 2.00000
48 -9.6738 2.00000
49 -9.5365 2.00000
50 -9.5007 2.00000
51 -9.4009 2.00000
52 -9.3560 2.00000
53 -9.2418 2.00000
54 -9.1818 2.00000
55 -9.1410 2.00000
56 -9.1120 2.00000
57 -8.8562 2.00000
58 -8.8105 2.00000
59 -8.7733 2.00000
60 -8.6830 2.00000
61 -8.6466 2.00000
62 -8.4755 2.00000
63 -8.3385 2.00000
64 -8.2585 2.00000
65 -8.2421 2.00000
66 -8.1475 2.00000
67 -8.0477 2.00000
68 -8.0017 2.00000
69 -7.8600 2.00000
70 -7.7997 2.00000
71 -7.7540 2.00000
72 -7.5599 2.00000
73 -7.4944 2.00000
74 -7.4133 2.00000
75 -7.3275 2.00000
76 -7.2504 2.00000
77 -7.2166 2.00000
78 -7.1554 2.00000
79 -7.0723 2.00000
80 -7.0181 2.00000
81 -6.8884 2.00000
82 -6.8478 2.00000
83 -6.7387 2.00000
84 -6.6223 2.00000
85 -6.2924 2.00000
86 -6.2519 2.00000
87 -6.0456 2.00001
88 -6.0247 2.00001
89 -5.8675 2.00113
90 -5.5637 2.06815
91 -5.5223 2.03216
92 -5.4707 1.89855
93 -0.9557 -0.00000
94 -0.7087 -0.00000
95 -0.5834 -0.00000
96 -0.4652 -0.00000
97 -0.2916 -0.00000
98 -0.2750 -0.00000
99 -0.1146 -0.00000
100 -0.0329 -0.00000
101 0.0330 0.00000
102 0.1782 0.00000
103 0.2090 0.00000
104 0.2363 0.00000
105 0.2910 0.00000
106 0.3458 0.00000
107 0.4085 0.00000
108 0.4253 0.00000
109 0.4796 0.00000
110 0.5021 0.00000
111 0.5342 0.00000
112 0.5729 0.00000
113 0.6206 0.00000
114 0.6643 0.00000
115 0.7103 0.00000
116 0.7197 0.00000
117 0.7465 0.00000
118 0.7720 0.00000
119 0.8193 0.00000
120 0.8443 0.00000
121 0.8621 0.00000
122 0.8862 0.00000
123 0.9120 0.00000
124 0.9278 0.00000
125 0.9885 0.00000
126 1.0198 0.00000
127 1.0568 0.00000
128 1.0728 0.00000
129 1.0933 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
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.441 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.019 -0.193 -0.113 0.002 -0.030 -0.018
-3.080 1.331 -0.014 0.155 0.083 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.113 0.083 0.004 -0.007 1.594 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 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 3092.43545 5676.41920 6520.58188 1109.38177 1086.17141 -963.52595
Hartree 5158.63768 7702.01932 8763.66783 889.13044 922.34649 -917.87752
E(xc) -724.25816 -723.73374 -724.32870 0.63992 0.39927 0.01885
Local -10232.03589-15340.57368-17288.99135 -1956.37309 -1995.32693 1893.82081
n-local -63.46666 -63.76418 -66.28000 0.31532 0.61351 0.94385
augment 10.06807 9.30985 11.90576 -2.14025 -0.59336 -0.49328
Kinetic 2735.34187 2718.13761 2759.59109 -42.14015 -13.72878 -12.68238
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5148892 -9.4228746 -11.0907444 -1.1860431 -0.1183878 0.2043843
in kB -1.8718575 -1.6774573 -1.9743710 -0.2111390 -0.0210754 0.0363844
external PRESSURE = -1.8412286 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.954E+02 -.172E+02 0.116E+03 -.940E+02 0.170E+02 -.113E+03 -.138E+01 0.207E+00 -.338E+01 0.177E-03 0.528E-04 -.693E-06
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-.223E+02 0.127E+03 -.136E+02 0.231E+02 -.135E+03 0.135E+02 -.788E+00 0.826E+01 0.879E-01 -.611E-05 0.164E-04 0.395E-04
0.156E+02 0.306E+02 0.111E+03 -.188E+02 -.314E+02 -.119E+03 0.318E+01 0.818E+00 0.765E+01 -.315E-04 0.146E-04 -.354E-04
-.576E+02 0.213E+02 -.399E+02 0.590E+02 -.226E+02 0.424E+02 -.136E+01 0.126E+01 -.249E+01 -.162E-04 0.295E-04 0.939E-05
-.702E+02 0.179E+01 0.335E+02 0.722E+02 -.181E+01 -.359E+02 -.197E+01 0.215E-01 0.237E+01 -.255E-04 0.325E-04 0.173E-04
0.111E+02 -.520E+02 -.265E+02 -.128E+02 0.545E+02 0.268E+02 0.168E+01 -.255E+01 -.276E+00 0.183E-04 -.374E-04 -.245E-04
0.722E+00 0.136E+02 -.523E+02 -.175E+01 -.158E+02 0.542E+02 0.102E+01 0.218E+01 -.195E+01 0.802E-05 0.158E-04 -.321E-04
0.250E+02 -.360E+02 0.145E+01 -.280E+02 0.360E+02 -.121E+01 0.298E+01 0.118E-01 -.244E+00 0.189E-04 -.879E-05 0.787E-05
-.230E+02 -.650E+02 0.645E+00 0.240E+02 0.678E+02 -.109E+00 -.102E+01 -.286E+01 -.553E+00 -.727E-05 -.464E-04 0.111E-04
0.181E+02 0.323E+02 0.661E+02 -.215E+02 -.375E+02 -.693E+02 0.346E+01 0.534E+01 0.319E+01 -.907E-06 0.220E-04 0.232E-04
-.895E+02 -.249E+02 0.532E+02 0.959E+02 0.254E+02 -.557E+02 -.659E+01 -.549E+00 0.258E+01 -.452E-04 -.752E-05 0.344E-04
-.788E+02 0.418E+02 -.382E+02 0.835E+02 -.472E+02 0.403E+02 -.453E+01 0.530E+01 -.204E+01 -.896E-04 0.475E-04 -.497E-04
-.676E+02 -.734E+02 0.138E+02 0.713E+02 0.791E+02 -.167E+02 -.359E+01 -.566E+01 0.282E+01 -.836E-04 -.928E-04 0.967E-05
-----------------------------------------------------------------------------------------------
-.425E+02 0.221E+02 0.924E+02 -.384E-12 0.199E-12 0.160E-12 0.425E+02 -.221E+02 -.924E+02 0.134E-02 0.218E-02 0.261E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75513 10.71487 6.34504 -0.014217 0.011601 -0.007987
11.13286 8.53549 8.54131 0.005301 -0.002612 -0.001667
13.87240 10.42279 6.18484 0.032427 0.041119 -0.003937
17.50380 6.93855 4.63370 0.008973 0.012361 -0.007294
15.59519 7.76809 6.94182 0.021381 -0.084675 -0.029917
15.19842 4.94446 4.01015 0.003128 0.009426 -0.001782
10.18342 10.05503 8.01038 -0.051582 -0.028161 -0.004083
12.40737 11.56490 6.28021 -0.076488 0.066162 -0.014130
7.02699 9.72674 8.35003 -0.070220 -0.010077 0.019574
5.35611 8.06616 10.19997 0.000307 0.003240 -0.011356
6.90486 6.75261 7.86268 -0.007909 0.011984 -0.005336
17.36250 7.60668 6.38996 0.096732 -0.097222 0.007617
17.02542 5.15716 4.36431 -0.000901 -0.014494 0.003165
19.35241 10.00678 6.89362 -0.036677 -0.053539 0.023269
19.07872 12.18116 8.95386 0.154289 0.051365 0.106814
18.17000 12.70212 6.11209 -0.046530 0.019208 0.153079
10.28165 11.25952 9.13912 0.013023 0.013076 0.005692
8.59484 9.61383 7.89146 0.116151 0.004926 -0.015819
12.46048 12.44524 7.70892 -0.028881 0.024128 0.029070
12.42005 12.57793 4.96302 -0.054442 0.081882 -0.045684
18.22241 6.62733 7.40907 0.070502 -0.000155 0.011319
18.03845 9.10952 6.46281 0.044123 0.060712 0.008539
17.48242 4.38365 5.77865 -0.012693 0.012473 -0.006160
17.91676 4.41756 3.16605 0.012064 0.013511 0.022098
6.43704 8.15279 8.82200 0.000963 0.002046 0.001004
6.94149 6.99918 6.15821 0.007637 -0.011483 0.004022
3.93038 9.03236 10.09213 0.008598 -0.004708 0.011973
18.88575 11.62793 7.29900 -0.034699 -0.003717 -0.095365
18.49952 12.32028 4.46779 0.141265 -0.149176 -0.212636
20.66813 12.57745 9.49799 -0.321726 -0.044731 0.013642
10.74149 9.90630 5.59409 0.006017 0.008207 0.004732
10.00716 11.45774 6.01457 -0.019121 -0.004512 -0.000803
10.99487 11.90311 8.94333 -0.008133 -0.006984 0.001624
11.03316 7.71538 7.81389 -0.001759 0.000306 0.002071
10.75280 8.17415 9.50884 -0.000277 -0.001176 0.000837
12.20445 8.75495 8.66566 -0.005889 -0.001267 -0.001395
14.83553 10.95869 6.17736 -0.030868 0.055559 -0.000129
13.83626 9.80079 5.27611 -0.070242 0.064873 -0.012368
13.90116 9.74092 7.04549 -0.124311 0.137276 0.007770
13.21752 13.03193 7.86205 0.011215 0.016677 0.002048
13.27199 12.75188 4.53413 0.004734 0.009879 0.003078
6.85301 10.64017 9.52027 0.003671 -0.000733 -0.005743
6.26098 10.25833 7.18471 0.003087 0.001562 -0.002155
4.96947 6.63204 10.32177 0.004148 -0.000245 0.004204
6.04718 8.55293 11.42811 0.004734 0.005607 0.005682
8.28256 6.31900 8.23626 0.003438 -0.002045 -0.002168
5.91102 5.68452 8.16707 -0.002678 -0.002981 0.001899
7.73435 7.48000 5.73958 -0.003570 -0.000321 0.000744
6.08735 7.21345 5.64868 -0.006627 0.003228 -0.002292
3.92489 9.98425 10.44849 0.001302 0.001026 -0.002040
3.25055 8.91369 9.34549 -0.002029 -0.001532 -0.003826
16.92133 7.57384 3.94388 0.004668 -0.002573 0.005655
18.56380 7.04133 4.33961 -0.004657 -0.000318 -0.001511
18.17312 5.68553 7.14638 0.009443 -0.031438 -0.001098
15.02813 8.41972 6.27047 0.110329 -0.131088 -0.055394
15.54783 8.21054 7.94641 0.024952 -0.012923 0.072963
15.08105 6.79948 6.97466 0.023459 -0.151578 0.043385
14.91849 3.88242 3.94066 0.003977 -0.005941 0.001603
14.92101 5.42776 3.05964 -0.005389 -0.003029 0.000084
14.58597 5.40246 4.80154 0.002873 -0.004826 0.002793
17.56421 3.41705 5.74512 0.007106 -0.007263 -0.004242
17.52071 4.33650 2.28579 -0.011113 -0.001914 -0.027010
20.01240 9.43124 8.10361 -0.003877 0.003543 -0.010155
20.30338 9.99908 5.74382 -0.001723 0.003099 -0.009441
18.25568 13.42416 9.05506 -0.004818 -0.007619 -0.016946
18.59023 11.12182 9.88214 -0.002331 0.000813 -0.025342
16.67686 12.68442 6.22881 0.005887 0.005588 -0.007460
18.67834 14.07852 6.38607 -0.000777 -0.003257 -0.017128
18.01122 11.54482 4.01847 0.039803 0.102579 0.054160
19.45257 12.38730 4.10470 -0.153999 -0.000096 0.064870
21.30412 11.83495 9.76642 0.105011 -0.100145 0.034184
21.17182 13.35719 9.09185 0.104434 0.131511 -0.063464
-----------------------------------------------------------------------------------
total drift: -0.008611 -0.014821 0.032764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3773468568 eV
energy without entropy= -383.4162121729 energy(sigma->0) = -383.39030196
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.179
2 0.672 1.504 0.017 2.194
3 0.674 1.510 0.017 2.201
4 0.672 1.491 0.013 2.176
5 0.674 1.516 0.017 2.207
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.673 0.965 0.321 1.959
9 0.674 0.966 0.273 1.914
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.668 0.963 0.337 1.967
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.272 1.912
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.950 0.010 4.203
20 1.245 2.945 0.011 4.201
21 1.245 2.948 0.011 4.203
22 1.235 2.974 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.232 0.014 3.209
30 0.963 2.240 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.164
39 0.162 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 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 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.163 0.002 0.000 0.166
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.165
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 0.151 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 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 308.290
User time (sec): 303.643
System time (sec): 4.647
Elapsed time (sec): 308.410
Maximum memory used (kb): 2870412.
Average memory used (kb): N/A
Minor page faults: 242474
Major page faults: 0
Voluntary context switches: 3528