iterations/neb0_image06_iter22_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 01:54:22
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 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.426 0.569- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.462 0.523 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.520 0.387 0.464- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.340 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.418- 20 1.67 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 0.337 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 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.605 0.635 0.408- 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 0.287 0.480 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.630 0.330- 41 0.97 8 1.67
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 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 0.407 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.410- 48 1.02 49 1.02 11 1.72
27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.582 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 0.634- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.333 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.385 0.521- 2 1.10
35 0.359 0.408 0.634- 2 1.10
36 0.407 0.437 0.578- 2 1.10
37 0.494 0.549 0.412- 3 1.10
38 0.461 0.491 0.352- 3 1.10
39 0.462 0.489 0.470- 3 1.10
40 0.441 0.651 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.229 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.331 0.688- 10 1.49
45 0.202 0.427 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.545- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.360 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.445 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 0.477- 21 0.98
55 0.502 0.419 0.417- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.338 0.466- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.272 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 0.608 0.671 0.603- 15 1.49
66 0.620 0.556 0.658- 15 1.49
67 0.556 0.635 0.415- 16 1.50
68 0.622 0.704 0.425- 16 1.49
69 0.600 0.578 0.268- 29 1.02
70 0.648 0.620 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 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)
0.358449680 0.535642160 0.423010920
0.371194520 0.426494890 0.569430870
0.462100310 0.522509980 0.411805480
0.583460320 0.347161220 0.308821460
0.520428530 0.386574410 0.463535840
0.506524900 0.247489920 0.267296380
0.339514020 0.502425020 0.534101700
0.413102090 0.579261040 0.418248220
0.234293030 0.486033160 0.556673750
0.178654030 0.403060670 0.680051680
0.230243050 0.337360870 0.524144010
0.579394570 0.379855330 0.426207610
0.567411050 0.258114730 0.290879650
0.644899920 0.500450340 0.459615800
0.635979990 0.609381180 0.597021090
0.605472750 0.635309500 0.407693400
0.342856170 0.562673550 0.609337140
0.286660440 0.480298600 0.526081100
0.415217790 0.622445450 0.514371100
0.413588100 0.629887130 0.330084950
0.608217960 0.331219100 0.494163060
0.601153580 0.455640300 0.430855530
0.582513850 0.219432510 0.385204910
0.597161400 0.221284210 0.210962060
0.214660180 0.407366650 0.588150780
0.231474730 0.349582470 0.410495280
0.131114780 0.451331140 0.672909400
0.629358820 0.581554340 0.486574610
0.616689170 0.615761290 0.298136630
0.688743820 0.629298370 0.633650190
0.358210390 0.495178260 0.372997790
0.333422310 0.572556370 0.400938920
0.366596810 0.594886340 0.596214780
0.367856920 0.385484640 0.520969930
0.358533990 0.408424770 0.633943540
0.406899180 0.437475910 0.577703530
0.494389120 0.548589820 0.411896390
0.460532400 0.491013670 0.351757880
0.462008800 0.489303920 0.469942670
0.440684300 0.651483730 0.524142770
0.442427080 0.637503250 0.302475980
0.228564780 0.531747700 0.634619550
0.208830120 0.512672270 0.478929300
0.165799200 0.331362030 0.688209520
0.201718000 0.427468070 0.761913540
0.276175670 0.315697530 0.549046000
0.197112690 0.283968760 0.544511990
0.257884210 0.373729340 0.382663690
0.202993030 0.360439370 0.376604790
0.130949780 0.498962490 0.696549120
0.108472070 0.445403960 0.623074960
0.563973620 0.378984500 0.263022730
0.618731860 0.352321570 0.289139270
0.605818190 0.284200730 0.476517690
0.502248710 0.418547570 0.416797590
0.518442660 0.410141820 0.529903280
0.503022540 0.338132680 0.465870310
0.497242160 0.194351940 0.262739930
0.497205580 0.271602720 0.203945540
0.486138750 0.270298610 0.320164710
0.585457960 0.171124510 0.382919310
0.583916880 0.217088870 0.152285270
0.666983140 0.471832590 0.540247680
0.676627970 0.500210590 0.382910530
0.608416080 0.671330780 0.603372060
0.619576000 0.556358650 0.658337910
0.555697440 0.634602980 0.415108520
0.622494370 0.704234950 0.425439940
0.600219890 0.577664400 0.267792060
0.648176180 0.619620970 0.273698640
0.710112100 0.591924440 0.651117800
0.705735500 0.668298660 0.606134320
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)
0.35844968 0.53564216 0.42301092
0.37119452 0.42649489 0.56943087
0.46210031 0.52250998 0.41180548
0.58346032 0.34716122 0.30882146
0.52042853 0.38657441 0.46353584
0.50652490 0.24748992 0.26729638
0.33951402 0.50242502 0.53410170
0.41310209 0.57926104 0.41824822
0.23429303 0.48603316 0.55667375
0.17865403 0.40306067 0.68005168
0.23024305 0.33736087 0.52414401
0.57939457 0.37985533 0.42620761
0.56741105 0.25811473 0.29087965
0.64489992 0.50045034 0.45961580
0.63597999 0.60938118 0.59702109
0.60547275 0.63530950 0.40769340
0.34285617 0.56267355 0.60933714
0.28666044 0.48029860 0.52608110
0.41521779 0.62244545 0.51437110
0.41358810 0.62988713 0.33008495
0.60821796 0.33121910 0.49416306
0.60115358 0.45564030 0.43085553
0.58251385 0.21943251 0.38520491
0.59716140 0.22128421 0.21096206
0.21466018 0.40736665 0.58815078
0.23147473 0.34958247 0.41049528
0.13111478 0.45133114 0.67290940
0.62935882 0.58155434 0.48657461
0.61668917 0.61576129 0.29813663
0.68874382 0.62929837 0.63365019
0.35821039 0.49517826 0.37299779
0.33342231 0.57255637 0.40093892
0.36659681 0.59488634 0.59621478
0.36785692 0.38548464 0.52096993
0.35853399 0.40842477 0.63394354
0.40689918 0.43747591 0.57770353
0.49438912 0.54858982 0.41189639
0.46053240 0.49101367 0.35175788
0.46200880 0.48930392 0.46994267
0.44068430 0.65148373 0.52414277
0.44242708 0.63750325 0.30247598
0.22856478 0.53174770 0.63461955
0.20883012 0.51267227 0.47892930
0.16579920 0.33136203 0.68820952
0.20171800 0.42746807 0.76191354
0.27617567 0.31569753 0.54904600
0.19711269 0.28396876 0.54451199
0.25788421 0.37372934 0.38266369
0.20299303 0.36043937 0.37660479
0.13094978 0.49896249 0.69654912
0.10847207 0.44540396 0.62307496
0.56397362 0.37898450 0.26302273
0.61873186 0.35232157 0.28913927
0.60581819 0.28420073 0.47651769
0.50224871 0.41854757 0.41679759
0.51844266 0.41014182 0.52990328
0.50302254 0.33813268 0.46587031
0.49724216 0.19435194 0.26273993
0.49720558 0.27160272 0.20394554
0.48613875 0.27029861 0.32016471
0.58545796 0.17112451 0.38291931
0.58391688 0.21708887 0.15228527
0.66698314 0.47183259 0.54024768
0.67662797 0.50021059 0.38291053
0.60841608 0.67133078 0.60337206
0.61957600 0.55635865 0.65833791
0.55569744 0.63460298 0.41510852
0.62249437 0.70423495 0.42543994
0.60021989 0.57766440 0.26779206
0.64817618 0.61962097 0.27369864
0.71011210 0.59192444 0.65111780
0.70573550 0.66829866 0.60613432
position of ions in cartesian coordinates (Angst):
10.75349040 10.71284320 6.34516380
11.13583560 8.52989780 8.54146305
13.86300930 10.45019960 6.17708220
17.50380960 6.94322440 4.63232190
15.61285590 7.73148820 6.95303760
15.19574700 4.94979840 4.00944570
10.18542060 10.04850040 8.01152550
12.39306270 11.58522080 6.27372330
7.02879090 9.72066320 8.35010625
5.35962090 8.06121340 10.20077520
6.90729150 6.74721740 7.86216015
17.38183710 7.59710660 6.39311415
17.02233150 5.16229460 4.36319475
19.34699760 10.00900680 6.89423700
19.07939970 12.18762360 8.95531635
18.16418250 12.70619000 6.11540100
10.28568510 11.25347100 9.14005710
8.59981320 9.60597200 7.89121650
12.45653370 12.44890900 7.71556650
12.40764300 12.59774260 4.95127425
18.24653880 6.62438200 7.41244590
18.03460740 9.11280600 6.46283295
17.47541550 4.38865020 5.77807365
17.91484200 4.42568420 3.16443090
6.43980540 8.14733300 8.82226170
6.94424190 6.99164940 6.15742920
3.93344340 9.02662280 10.09364100
18.88076460 11.63108680 7.29861915
18.50067510 12.31522580 4.47204945
20.66231460 12.58596740 9.50475285
10.74631170 9.90356520 5.59496685
10.00266930 11.45112740 6.01408380
10.99790430 11.89772680 8.94322170
11.03570760 7.70969280 7.81454895
10.75601970 8.16849540 9.50915310
12.20697540 8.74951820 8.66555295
14.83167360 10.97179640 6.17844585
13.81597200 9.82027340 5.27636820
13.86026400 9.78607840 7.04914005
13.22052900 13.02967460 7.86214155
13.27281240 12.75006500 4.53713970
6.85694340 10.63495400 9.51929325
6.26490360 10.25344540 7.18393950
4.97397600 6.62724060 10.32314280
6.05154000 8.54936140 11.42870310
8.28527010 6.31395060 8.23569000
5.91338070 5.67937520 8.16767985
7.73652630 7.47458680 5.73995535
6.08979090 7.20878740 5.64907185
3.92849340 9.97924980 10.44823680
3.25416210 8.90807920 9.34612440
16.91920860 7.57969000 3.94534095
18.56195580 7.04643140 4.33708905
18.17454570 5.68401460 7.14776535
15.06746130 8.37095140 6.25196385
15.55327980 8.20283640 7.94854920
15.09067620 6.76265360 6.98805465
14.91726480 3.88703880 3.94109895
14.91616740 5.43205440 3.05918310
14.58416250 5.40597220 4.80247065
17.56373880 3.42249020 5.74378965
17.51750640 4.34177740 2.28427905
20.00949420 9.43665180 8.10371520
20.29883910 10.00421180 5.74365795
18.25248240 13.42661560 9.05058090
18.58728000 11.12717300 9.87506865
16.67092320 12.69205960 6.22662780
18.67483110 14.08469900 6.38159910
18.00659670 11.55328800 4.01688090
19.44528540 12.39241940 4.10547960
21.30336300 11.83848880 9.76676700
21.17206500 13.36597320 9.09201480
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 2399
Maximum index for augmentation-charges 4251 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1620620E+04 (-0.4228346E+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 = 15275.40967137
-Hartree energ DENC = -20792.31486161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96421781
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01734878
eigenvalues EBANDS = -932.30596979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.62035874 eV
energy without entropy = 1620.60300996 energy(sigma->0) = 1620.61457582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319625E+04 (-0.1241207E+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 = 15275.40967137
-Hartree energ DENC = -20792.31486161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96421781
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01037857
eigenvalues EBANDS = -2251.92404177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.99531655 eV
energy without entropy = 300.98493798 energy(sigma->0) = 300.99185702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6590374E+03 (-0.6549536E+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 = 15275.40967137
-Hartree energ DENC = -20792.31486161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96421781
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01334099
eigenvalues EBANDS = -2910.96441181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.04209107 eV
energy without entropy = -358.05543206 energy(sigma->0) = -358.04653807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7521188E+02 (-0.7493799E+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 = 15275.40967137
-Hartree energ DENC = -20792.31486161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96421781
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03016236
eigenvalues EBANDS = -2986.19311133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25396922 eV
energy without entropy = -433.28413158 energy(sigma->0) = -433.26402334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1687387E+01 (-0.1684980E+01)
number of electron 184.0000009 magnetization
augmentation part 8.2916557 magnetization
Broyden mixing:
rms(total) = 0.42679E+01 rms(broyden)= 0.42654E+01
rms(prec ) = 0.44281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -20792.31486161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96421781
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03035654
eigenvalues EBANDS = -2987.88069247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94135619 eV
energy without entropy = -434.97171272 energy(sigma->0) = -434.95147503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4601345E+02 (-0.1505732E+02)
number of electron 184.0000006 magnetization
augmentation part 6.3930879 magnetization
Broyden mixing:
rms(total) = 0.20863E+01 rms(broyden)= 0.20855E+01
rms(prec ) = 0.21241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21218.73411096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.29594013
PAW double counting = 10132.84453713 -9987.35933817
entropy T*S EENTRO = 0.04414122
eigenvalues EBANDS = -2535.67045641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92791009 eV
energy without entropy = -388.97205131 energy(sigma->0) = -388.94262383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3489418E+01 (-0.1258355E+01)
number of electron 184.0000005 magnetization
augmentation part 6.1021739 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10420E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875 1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21358.54800611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.48012512
PAW double counting = 15047.19484464 -14902.42440306
entropy T*S EENTRO = 0.04657333
eigenvalues EBANDS = -2399.83900314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.43849225 eV
energy without entropy = -385.48506558 energy(sigma->0) = -385.45401670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1417379E+01 (-0.2737130E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1957396 magnetization
Broyden mixing:
rms(total) = 0.43266E+00 rms(broyden)= 0.43259E+00
rms(prec ) = 0.45102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.2513 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21429.09367445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45974072
PAW double counting = 17279.59085175 -17135.03890996
entropy T*S EENTRO = 0.02135993
eigenvalues EBANDS = -2331.61185846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02111351 eV
energy without entropy = -384.04247344 energy(sigma->0) = -384.02823348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5713002E+00 (-0.6200737E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1677044 magnetization
Broyden mixing:
rms(total) = 0.99976E-01 rms(broyden)= 0.99881E-01
rms(prec ) = 0.11955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
2.2923 1.0136 1.0136 1.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21508.34669521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57249532
PAW double counting = 18940.60643924 -18796.35040612
entropy T*S EENTRO = 0.03527288
eigenvalues EBANDS = -2255.61829639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44981333 eV
energy without entropy = -383.48508621 energy(sigma->0) = -383.46157096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5362995E-01 (-0.1471700E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1552404 magnetization
Broyden mixing:
rms(total) = 0.81853E-01 rms(broyden)= 0.81736E-01
rms(prec ) = 0.97014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
2.2424 1.3613 1.0230 1.0230 0.6250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21530.04390235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21134595
PAW double counting = 19043.43832293 -18899.14454253
entropy T*S EENTRO = 0.04401718
eigenvalues EBANDS = -2234.55280151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39618338 eV
energy without entropy = -383.44020056 energy(sigma->0) = -383.41085577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1971635E-01 (-0.3329016E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1533864 magnetization
Broyden mixing:
rms(total) = 0.58827E-01 rms(broyden)= 0.58732E-01
rms(prec ) = 0.73531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
2.2431 1.4610 1.1874 1.1874 0.9669 0.5124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21539.34274891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37165758
PAW double counting = 19024.64179036 -18880.30496860
entropy T*S EENTRO = 0.04302270
eigenvalues EBANDS = -2225.43659712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37646703 eV
energy without entropy = -383.41948973 energy(sigma->0) = -383.39080793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1401627E-01 (-0.5200912E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1542860 magnetization
Broyden mixing:
rms(total) = 0.56538E-01 rms(broyden)= 0.56395E-01
rms(prec ) = 0.69164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
2.3278 2.3278 1.1002 1.1002 0.9418 0.9418 0.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21554.44589424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66567900
PAW double counting = 19029.31349144 -18884.92583207
entropy T*S EENTRO = 0.04589548
eigenvalues EBANDS = -2210.66716733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36245076 eV
energy without entropy = -383.40834625 energy(sigma->0) = -383.37774926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1160955E-01 (-0.8900077E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1526998 magnetization
Broyden mixing:
rms(total) = 0.39202E-01 rms(broyden)= 0.38932E-01
rms(prec ) = 0.48046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
2.4693 2.4693 1.1157 1.1157 0.9439 0.9439 0.6577 0.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21570.63666401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95406685
PAW double counting = 19017.84220648 -18873.41193776
entropy T*S EENTRO = 0.04400224
eigenvalues EBANDS = -2194.79389197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35084122 eV
energy without entropy = -383.39484345 energy(sigma->0) = -383.36550863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1139660E-02 (-0.2727097E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1493732 magnetization
Broyden mixing:
rms(total) = 0.25634E-01 rms(broyden)= 0.25561E-01
rms(prec ) = 0.33797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.9857 2.6177 0.9839 0.9839 1.0864 1.0864 0.8933 0.4473 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21578.49395256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07469204
PAW double counting = 19007.21151446 -18862.77061721
entropy T*S EENTRO = 0.04377329
eigenvalues EBANDS = -2187.06876786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35198088 eV
energy without entropy = -383.39575416 energy(sigma->0) = -383.36657197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3514134E-02 (-0.6858814E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1494941 magnetization
Broyden mixing:
rms(total) = 0.22497E-01 rms(broyden)= 0.22364E-01
rms(prec ) = 0.28280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
3.0775 2.5021 1.1567 1.1567 0.9562 0.9562 0.9595 0.9595 0.3548 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21588.02759473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19192859
PAW double counting = 18981.08638829 -18836.62280365
entropy T*S EENTRO = 0.04447462
eigenvalues EBANDS = -2177.67926510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35549501 eV
energy without entropy = -383.39996963 energy(sigma->0) = -383.37031988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7254685E-02 (-0.3354355E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1482271 magnetization
Broyden mixing:
rms(total) = 0.11078E-01 rms(broyden)= 0.11016E-01
rms(prec ) = 0.16736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
3.7223 2.5338 1.5133 1.2576 1.0619 1.0316 1.0316 0.8662 0.8662 0.3531
0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21592.30580367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23916029
PAW double counting = 18985.27218530 -18840.81162433
entropy T*S EENTRO = 0.04312391
eigenvalues EBANDS = -2173.45116816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36274970 eV
energy without entropy = -383.40587361 energy(sigma->0) = -383.37712433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1353342E-01 (-0.3826355E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1479463 magnetization
Broyden mixing:
rms(total) = 0.13339E-01 rms(broyden)= 0.13299E-01
rms(prec ) = 0.16052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
4.6972 2.5189 2.2119 0.9212 0.9212 1.0779 1.0779 1.0476 1.0476 0.7934
0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21601.67963022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30717809
PAW double counting = 18965.48607424 -18821.01828212
entropy T*S EENTRO = 0.04342286
eigenvalues EBANDS = -2164.16642292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37628311 eV
energy without entropy = -383.41970597 energy(sigma->0) = -383.39075740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8557395E-02 (-0.2430487E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1476057 magnetization
Broyden mixing:
rms(total) = 0.54587E-02 rms(broyden)= 0.54257E-02
rms(prec ) = 0.71221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
5.2661 2.5380 2.3241 1.2515 1.1811 1.1811 0.8773 0.8773 0.9528 0.9528
0.8635 0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21606.77001119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34086126
PAW double counting = 18962.22683753 -18817.75876933
entropy T*S EENTRO = 0.04250171
eigenvalues EBANDS = -2159.11763745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38484051 eV
energy without entropy = -383.42734222 energy(sigma->0) = -383.39900775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9114426E-02 (-0.8422867E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1478411 magnetization
Broyden mixing:
rms(total) = 0.37804E-02 rms(broyden)= 0.37696E-02
rms(prec ) = 0.48397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
5.8125 2.7266 2.5110 1.4384 1.4384 0.8966 0.8966 1.0571 1.0571 1.0673
0.7914 0.7914 0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21608.80035186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33642824
PAW double counting = 18964.42578683 -18819.95717886
entropy T*S EENTRO = 0.04217158
eigenvalues EBANDS = -2157.09218783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39395493 eV
energy without entropy = -383.43612652 energy(sigma->0) = -383.40801213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6090745E-02 (-0.3097143E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1476057 magnetization
Broyden mixing:
rms(total) = 0.26701E-02 rms(broyden)= 0.26683E-02
rms(prec ) = 0.33884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
6.7678 3.2060 2.4165 1.8759 1.3035 1.3035 0.8957 0.8957 1.0337 1.0337
0.8843 0.8843 0.7693 0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21609.92045476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33282292
PAW double counting = 18969.57982011 -18825.11134714
entropy T*S EENTRO = 0.04183024
eigenvalues EBANDS = -2155.97409403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40004568 eV
energy without entropy = -383.44187592 energy(sigma->0) = -383.41398909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4204719E-02 (-0.2173570E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1477322 magnetization
Broyden mixing:
rms(total) = 0.21612E-02 rms(broyden)= 0.21600E-02
rms(prec ) = 0.26332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6453
7.3208 3.5612 2.3099 2.3099 1.3310 1.3310 0.9115 0.9115 1.1036 1.1036
0.8608 0.8608 0.8537 0.8537 0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21610.47927039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32420845
PAW double counting = 18971.34024800 -18826.87052327
entropy T*S EENTRO = 0.04146870
eigenvalues EBANDS = -2155.41175885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40425040 eV
energy without entropy = -383.44571910 energy(sigma->0) = -383.41807330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2355587E-02 (-0.1316821E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1476712 magnetization
Broyden mixing:
rms(total) = 0.13956E-02 rms(broyden)= 0.13860E-02
rms(prec ) = 0.16823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
7.7313 3.8306 2.3743 2.3743 1.3647 1.3647 0.8998 0.8998 1.1044 1.1044
1.0614 1.0614 0.8288 0.8288 0.7818 0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21610.64838783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32017788
PAW double counting = 18972.03847773 -18827.56846957
entropy T*S EENTRO = 0.04130891
eigenvalues EBANDS = -2155.24109007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40660599 eV
energy without entropy = -383.44791490 energy(sigma->0) = -383.42037562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1132717E-02 (-0.5452617E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1475298 magnetization
Broyden mixing:
rms(total) = 0.82142E-03 rms(broyden)= 0.81914E-03
rms(prec ) = 0.10975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
7.9742 4.3775 2.4568 2.4568 1.5837 1.5837 0.9114 0.9114 1.1155 1.1155
1.0500 1.0500 1.0173 0.8341 0.8341 0.8063 0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21610.71855725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31845532
PAW double counting = 18971.61533004 -18827.14535188
entropy T*S EENTRO = 0.04111164
eigenvalues EBANDS = -2155.17010353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40773870 eV
energy without entropy = -383.44885034 energy(sigma->0) = -383.42144258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8020848E-03 (-0.4247666E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1475214 magnetization
Broyden mixing:
rms(total) = 0.56920E-03 rms(broyden)= 0.56733E-03
rms(prec ) = 0.74370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7653
8.5151 5.1028 2.7443 2.5827 1.6798 1.1737 1.1737 1.3348 1.3348 0.8996
0.8996 1.0504 1.0504 0.8424 0.8424 0.8060 0.8060 0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21610.71325033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31730528
PAW double counting = 18971.39685332 -18826.92694762
entropy T*S EENTRO = 0.04095423
eigenvalues EBANDS = -2155.17483263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40854079 eV
energy without entropy = -383.44949502 energy(sigma->0) = -383.42219220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.3482883E-03 (-0.2875262E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1475414 magnetization
Broyden mixing:
rms(total) = 0.44351E-03 rms(broyden)= 0.44205E-03
rms(prec ) = 0.55794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7512
8.5892 5.3515 2.8410 2.4974 1.5465 1.3545 1.3545 1.3520 1.3520 0.9068
0.9068 1.0238 1.0238 0.9404 0.9404 0.8028 0.7689 0.7689 0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21610.68831086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31680280
PAW double counting = 18971.28513234 -18826.81508686
entropy T*S EENTRO = 0.04080503
eigenvalues EBANDS = -2155.19960849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40888908 eV
energy without entropy = -383.44969410 energy(sigma->0) = -383.42249075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1093328E-03 (-0.8164815E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1475271 magnetization
Broyden mixing:
rms(total) = 0.45327E-03 rms(broyden)= 0.45278E-03
rms(prec ) = 0.53679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7785
8.9619 5.4895 3.0016 2.4451 1.9905 1.6212 1.6212 1.0755 1.0755 0.8988
0.8988 0.9893 0.9893 1.0922 1.0326 1.0326 0.8039 0.8139 0.8139 0.3510
0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21610.67213445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31704546
PAW double counting = 18971.36377036 -18826.89377442
entropy T*S EENTRO = 0.04073754
eigenvalues EBANDS = -2155.21601987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40899841 eV
energy without entropy = -383.44973595 energy(sigma->0) = -383.42257759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9243637E-04 (-0.4517879E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1475242 magnetization
Broyden mixing:
rms(total) = 0.30878E-03 rms(broyden)= 0.30851E-03
rms(prec ) = 0.38178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8300
9.3270 5.9504 3.4821 2.3553 2.3553 2.1621 1.1676 1.1676 0.9067 0.9067
1.0226 1.0226 1.1481 1.1481 1.0757 1.0757 0.8214 0.8214 0.8209 0.8209
0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21610.65504436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31700478
PAW double counting = 18971.05177112 -18826.58181086
entropy T*S EENTRO = 0.04065270
eigenvalues EBANDS = -2155.23304118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40909085 eV
energy without entropy = -383.44974354 energy(sigma->0) = -383.42264174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5116020E-04 (-0.7035369E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1475227 magnetization
Broyden mixing:
rms(total) = 0.17573E-03 rms(broyden)= 0.17508E-03
rms(prec ) = 0.22453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8536
9.5548 6.4289 3.8979 2.4846 2.4846 1.9949 1.3133 1.3133 1.0909 1.0909
0.3510 0.3510 0.9020 0.9020 1.1282 1.1282 1.0041 1.0041 0.8543 0.8543
0.8448 0.8448 0.8098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21610.63386022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31709775
PAW double counting = 18970.86616889 -18826.39621462
entropy T*S EENTRO = 0.04057677
eigenvalues EBANDS = -2155.25428753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40914201 eV
energy without entropy = -383.44971878 energy(sigma->0) = -383.42266760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1965113E-04 (-0.4114657E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1475202 magnetization
Broyden mixing:
rms(total) = 0.15882E-03 rms(broyden)= 0.15816E-03
rms(prec ) = 0.18709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8713
9.6551 6.8613 4.1512 2.6078 2.6078 1.6950 1.4210 1.4210 1.2557 1.2557
1.0184 1.0184 0.9086 0.9086 1.0889 1.0889 0.9917 0.9917 0.3510 0.3510
0.8366 0.8366 0.7948 0.7948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21610.61182438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31704562
PAW double counting = 18970.76568048 -18826.29571770
entropy T*S EENTRO = 0.04052794
eigenvalues EBANDS = -2155.27625058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40916166 eV
energy without entropy = -383.44968959 energy(sigma->0) = -383.42267097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1217186E-04 (-0.2041131E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1475272 magnetization
Broyden mixing:
rms(total) = 0.14006E-03 rms(broyden)= 0.13994E-03
rms(prec ) = 0.15928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9165
10.0065 7.6166 4.6201 2.8560 2.5509 1.8444 1.8444 1.2341 1.2341 1.1027
1.1027 0.3510 0.3510 1.1678 1.1678 0.9044 0.9044 0.9695 0.9695 1.0460
0.8060 0.8060 0.8458 0.8458 0.7655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21610.59814150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31701578
PAW double counting = 18970.86337560 -18826.39340426
entropy T*S EENTRO = 0.04049515
eigenvalues EBANDS = -2155.28989156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40917383 eV
energy without entropy = -383.44966898 energy(sigma->0) = -383.42267221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7615266E-05 (-0.1134729E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1475272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15275.40967137
-Hartree energ DENC = -21610.58733962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31700217
PAW double counting = 18970.94179912 -18826.47183336
entropy T*S EENTRO = 0.04047287
eigenvalues EBANDS = -2155.30065959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40918144 eV
energy without entropy = -383.44965432 energy(sigma->0) = -383.42267240
--------------------------------------------------------------------------------------------------------
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 -57.6206 2 -57.5358 3 -57.8625 4 -57.7099 5 -57.5405
6 -58.0399 7 -93.1840 8 -93.4414 9 -93.3025 10 -93.0192
11 -92.9700 12 -93.2205 13 -93.6064 14 -93.3004 15 -93.0349
16 -93.1835 17 -79.4809 18 -79.9274 19 -80.4034 20 -80.1439
21 -79.5573 22 -79.9487 23 -80.5226 24 -80.2982 25 -72.1866
26 -72.3636 27 -72.5108 28 -72.1558 29 -72.6384 30 -72.4065
31 -41.7266 32 -41.6596 33 -43.5314 34 -41.3491 35 -41.2948
36 -41.3782 37 -41.7235 38 -41.7865 39 -41.7097 40 -44.7412
41 -44.5512 42 -40.0601 43 -39.9608 44 -40.0229 45 -40.0162
46 -39.9242 47 -40.0025 48 -43.0718 49 -43.0878 50 -43.2041
51 -43.2180 52 -41.8452 53 -41.7508 54 -43.6429 55 -41.4709
56 -41.3788 57 -41.4427 58 -41.8229 59 -41.8774 60 -41.8107
61 -44.8306 62 -44.7309 63 -40.0753 64 -40.0139 65 -40.1091
66 -40.0816 67 -40.1590 68 -40.1572 69 -43.3622 70 -43.3349
71 -43.1136 72 -43.1253
E-fermi : -5.3589 XC(G=0): -1.0340 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0814 2.00000
2 -24.9078 2.00000
3 -24.5180 2.00000
4 -24.4095 2.00000
5 -24.2780 2.00000
6 -24.2159 2.00000
7 -23.7568 2.00000
8 -23.6912 2.00000
9 -20.8324 2.00000
10 -20.6947 2.00000
11 -20.5556 2.00000
12 -20.5083 2.00000
13 -19.8012 2.00000
14 -19.7461 2.00000
15 -17.3611 2.00000
16 -17.2698 2.00000
17 -16.8818 2.00000
18 -16.7346 2.00000
19 -16.4354 2.00000
20 -16.3309 2.00000
21 -13.7456 2.00000
22 -13.7316 2.00000
23 -13.4695 2.00000
24 -13.3028 2.00000
25 -13.0266 2.00000
26 -12.9823 2.00000
27 -12.5516 2.00000
28 -12.4119 2.00000
29 -12.3826 2.00000
30 -12.3358 2.00000
31 -11.8224 2.00000
32 -11.7682 2.00000
33 -11.7408 2.00000
34 -11.6178 2.00000
35 -11.5272 2.00000
36 -11.4788 2.00000
37 -10.7344 2.00000
38 -10.6513 2.00000
39 -10.3396 2.00000
40 -10.2882 2.00000
41 -10.0783 2.00000
42 -10.0095 2.00000
43 -9.8968 2.00000
44 -9.8432 2.00000
45 -9.8143 2.00000
46 -9.8136 2.00000
47 -9.7317 2.00000
48 -9.6551 2.00000
49 -9.5325 2.00000
50 -9.5083 2.00000
51 -9.4085 2.00000
52 -9.3647 2.00000
53 -9.2411 2.00000
54 -9.1903 2.00000
55 -9.1456 2.00000
56 -9.1233 2.00000
57 -8.8548 2.00000
58 -8.8193 2.00000
59 -8.7621 2.00000
60 -8.6829 2.00000
61 -8.6453 2.00000
62 -8.4824 2.00000
63 -8.3360 2.00000
64 -8.2649 2.00000
65 -8.2308 2.00000
66 -8.1587 2.00000
67 -8.0509 2.00000
68 -8.0108 2.00000
69 -7.8662 2.00000
70 -7.7835 2.00000
71 -7.7391 2.00000
72 -7.5742 2.00000
73 -7.4929 2.00000
74 -7.4152 2.00000
75 -7.3466 2.00000
76 -7.2655 2.00000
77 -7.2153 2.00000
78 -7.1661 2.00000
79 -7.0762 2.00000
80 -7.0326 2.00000
81 -6.8766 2.00000
82 -6.8377 2.00000
83 -6.7372 2.00000
84 -6.6083 2.00000
85 -6.2752 2.00000
86 -6.2705 2.00000
87 -6.0466 2.00001
88 -6.0096 2.00004
89 -5.8134 2.00602
90 -5.5857 2.06804
91 -5.5433 2.02993
92 -5.4924 1.89595
93 -0.9509 -0.00000
94 -0.7101 -0.00000
95 -0.5702 -0.00000
96 -0.4763 -0.00000
97 -0.3025 -0.00000
98 -0.2775 -0.00000
99 -0.1147 -0.00000
100 -0.0310 0.00000
101 0.0393 0.00000
102 0.1825 0.00000
103 0.2102 0.00000
104 0.2395 0.00000
105 0.2848 0.00000
106 0.3464 0.00000
107 0.4062 0.00000
108 0.4253 0.00000
109 0.4809 0.00000
110 0.5016 0.00000
111 0.5282 0.00000
112 0.5740 0.00000
113 0.6171 0.00000
114 0.6666 0.00000
115 0.7046 0.00000
116 0.7181 0.00000
117 0.7450 0.00000
118 0.7768 0.00000
119 0.8219 0.00000
120 0.8472 0.00000
121 0.8610 0.00000
122 0.8819 0.00000
123 0.9122 0.00000
124 0.9294 0.00000
125 0.9886 0.00000
126 1.0234 0.00000
127 1.0622 0.00000
128 1.0703 0.00000
129 1.0946 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.654 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.655
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.022 -0.196 -0.113 0.003 -0.030 -0.018
-3.081 1.332 -0.016 0.158 0.083 -0.002 0.017 0.010
0.022 -0.016 1.592 -0.005 0.003 0.137 0.005 -0.006
-0.196 0.158 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.113 0.083 0.003 -0.006 1.595 -0.006 0.002 0.128
0.003 -0.002 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 3069.01116 5675.84285 6530.54332 1125.90650 1081.25381 -955.29233
Hartree 5134.18600 7705.47743 8770.89478 900.10613 917.39757 -912.06981
E(xc) -724.20752 -723.71650 -724.26632 0.66402 0.41111 0.01694
Local -10183.21226-15344.64511-17306.16192 -1983.36988 -1985.00015 1879.97226
n-local -63.37620 -63.60809 -66.13652 0.58644 0.40710 1.08468
augment 10.00067 9.33511 11.85264 -2.16583 -0.59562 -0.51502
Kinetic 2734.67267 2718.81572 2758.91675 -43.09988 -13.94549 -12.89832
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1627380 -9.7358557 -11.5945228 -1.3724978 -0.0716829 0.2984009
in kB -1.8091676 -1.7331741 -2.0640535 -0.2443317 -0.0127610 0.0531212
external PRESSURE = -1.8687984 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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0.157E+02 0.308E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.318E+01 0.839E+00 0.762E+01 -.224E-04 -.347E-05 -.248E-04
-.577E+02 0.211E+02 -.400E+02 0.590E+02 -.224E+02 0.425E+02 -.137E+01 0.125E+01 -.249E+01 -.339E-04 0.397E-04 -.134E-03
-.702E+02 0.168E+01 0.335E+02 0.721E+02 -.170E+01 -.358E+02 -.197E+01 0.102E-01 0.236E+01 -.441E-04 0.814E-04 -.721E-04
0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.546E+02 0.267E+02 0.169E+01 -.255E+01 -.261E+00 0.866E-05 -.271E-04 -.160E-03
0.862E+00 0.136E+02 -.522E+02 -.192E+01 -.159E+02 0.542E+02 0.104E+01 0.221E+01 -.194E+01 0.225E-04 0.585E-04 -.145E-03
0.250E+02 -.360E+02 0.156E+01 -.280E+02 0.360E+02 -.133E+01 0.298E+01 0.387E-02 -.230E+00 0.824E-04 0.598E-04 -.955E-04
-.230E+02 -.649E+02 0.811E+00 0.240E+02 0.677E+02 -.284E+00 -.102E+01 -.285E+01 -.529E+00 -.467E-04 -.503E-04 -.129E-03
0.189E+02 0.320E+02 0.667E+02 -.225E+02 -.374E+02 -.700E+02 0.357E+01 0.535E+01 0.329E+01 -.226E-04 -.655E-05 -.101E-03
-.897E+02 -.256E+02 0.537E+02 0.964E+02 0.262E+02 -.564E+02 -.669E+01 -.632E+00 0.266E+01 0.791E-04 0.462E-04 -.900E-04
-.787E+02 0.416E+02 -.376E+02 0.831E+02 -.468E+02 0.395E+02 -.447E+01 0.522E+01 -.195E+01 -.240E-03 0.162E-03 -.191E-03
-.676E+02 -.727E+02 0.139E+02 0.711E+02 0.782E+02 -.167E+02 -.355E+01 -.552E+01 0.280E+01 -.221E-03 -.204E-03 -.496E-04
-----------------------------------------------------------------------------------------------
-.424E+02 0.209E+02 0.931E+02 -.568E-13 0.455E-12 -.203E-12 0.424E+02 -.209E+02 -.930E+02 0.589E-02 0.417E-02 -.627E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75349 10.71284 6.34516 -0.001174 0.039394 -0.005157
11.13584 8.52990 8.54146 -0.001027 -0.002101 -0.001179
13.86301 10.45020 6.17708 -0.049357 0.033808 0.018785
17.50381 6.94322 4.63232 0.027240 -0.026863 0.007487
15.61286 7.73149 6.95304 -0.026158 -0.009422 -0.009138
15.19575 4.94980 4.00945 -0.002487 -0.003715 -0.001598
10.18542 10.04850 8.01153 0.009066 0.021337 -0.002851
12.39306 11.58522 6.27372 0.038411 0.042821 -0.013259
7.02879 9.72066 8.35011 0.030035 0.000183 -0.011611
5.35962 8.06121 10.20078 0.002913 0.006464 0.004696
6.90729 6.74722 7.86216 -0.001598 -0.004772 0.000998
17.38184 7.59711 6.39311 -0.076650 -0.023536 0.076148
17.02233 5.16229 4.36319 0.005513 0.002063 -0.013107
19.34700 10.00901 6.89424 0.024646 0.033447 -0.007752
19.07940 12.18762 8.95532 0.027776 0.007956 -0.024654
18.16418 12.70619 6.11540 0.009714 0.005551 0.015277
10.28569 11.25347 9.14006 -0.002604 -0.003506 0.004895
8.59981 9.60597 7.89122 -0.029108 -0.001163 0.007932
12.45653 12.44891 7.71557 -0.035501 0.061409 -0.064885
12.40764 12.59774 4.95127 -0.025582 0.064796 0.042168
18.24654 6.62438 7.41245 0.133131 -0.038096 -0.046963
18.03461 9.11281 6.46283 -0.005814 -0.059494 0.013899
17.47542 4.38865 5.77807 -0.000405 -0.003472 0.006499
17.91484 4.42568 3.16443 -0.001052 -0.001782 -0.012371
6.43981 8.14733 8.82226 -0.003060 -0.000691 -0.005123
6.94424 6.99165 6.15743 -0.004266 0.000879 -0.000972
3.93344 9.02662 10.09364 -0.001471 0.000718 0.000299
18.88076 11.63109 7.29862 -0.005958 0.013393 0.003174
18.50068 12.31523 4.47205 -0.028953 0.019170 0.022026
20.66231 12.58597 9.50475 0.045311 0.007047 -0.009302
10.74631 9.90357 5.59497 0.010355 0.019815 -0.003965
10.00267 11.45113 6.01408 -0.075159 -0.005033 -0.008293
10.99790 11.89773 8.94322 -0.001806 -0.001512 0.002200
11.03571 7.70969 7.81455 0.000108 -0.004507 -0.003022
10.75602 8.16850 9.50915 -0.000534 0.002314 -0.000567
12.20698 8.74952 8.66555 0.006959 -0.000889 -0.000993
14.83167 10.97180 6.17845 -0.001773 0.080196 -0.020991
13.81597 9.82027 5.27637 -0.019252 0.017077 -0.031556
13.86026 9.78608 7.04914 -0.018818 -0.022160 0.043834
13.22053 13.02967 7.86214 -0.021968 0.005137 0.011747
13.27281 12.75007 4.53714 -0.060504 0.023342 0.004822
6.85694 10.63495 9.51929 0.001451 0.002312 -0.000013
6.26490 10.25345 7.18394 0.002991 -0.002012 -0.001209
4.97398 6.62724 10.32314 0.001864 -0.004038 0.005232
6.05154 8.54936 11.42870 0.000360 0.001638 -0.005157
8.28527 6.31395 8.23569 -0.000681 -0.000392 -0.001518
5.91338 5.67938 8.16768 -0.001710 -0.000603 0.000353
7.73653 7.47459 5.73996 -0.001349 -0.001373 0.000151
6.08979 7.20879 5.64907 -0.000702 -0.000376 0.000412
3.92849 9.97925 10.44824 0.001944 -0.000147 -0.000764
3.25416 8.90808 9.34612 0.003369 -0.001833 0.003133
16.91921 7.57969 3.94534 0.007111 0.008286 0.036483
18.56196 7.04643 4.33709 0.038083 -0.009684 -0.044594
18.17455 5.68401 7.14777 0.048298 -0.050167 0.029508
15.06746 8.37095 6.25196 -0.035223 -0.035655 -0.019576
15.55328 8.20284 7.94855 0.009318 -0.099290 -0.061898
15.09068 6.76265 6.98805 0.126125 -0.025624 0.065910
14.91726 3.88704 3.94110 0.006144 -0.000196 -0.000829
14.91617 5.43205 3.05918 -0.006335 0.000300 0.000486
14.58416 5.40597 4.80247 0.001204 0.000485 -0.000076
17.56374 3.42249 5.74379 0.003809 0.002162 -0.003143
17.51751 4.34178 2.28428 0.002417 -0.000399 0.004985
20.00949 9.43665 8.10372 -0.004532 -0.005791 0.000439
20.29884 10.00421 5.74366 -0.009775 -0.007831 0.007425
18.25248 13.42662 9.05058 -0.009528 0.022589 -0.002605
18.58728 11.12717 9.87507 -0.008329 -0.030379 0.028038
16.67092 12.69206 6.22663 0.002973 0.002087 0.002479
18.67483 14.08470 6.38160 -0.009456 -0.025090 -0.003556
18.00660 11.55329 4.01688 -0.040818 -0.040531 -0.028666
19.44529 12.39242 4.10548 0.058175 0.005541 -0.014965
21.30336 11.83849 9.76677 -0.030473 0.047875 -0.016404
21.17207 13.36597 9.09201 -0.025864 -0.047469 0.032363
-----------------------------------------------------------------------------------
total drift: -0.004350 -0.033050 0.042402
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4091814438 eV
energy without entropy= -383.4496543185 energy(sigma->0) = -383.42267240
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.674 1.512 0.017 2.204
4 0.672 1.492 0.013 2.178
5 0.673 1.511 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.673 0.964 0.319 1.955
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.963 0.337 1.968
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.273 1.913
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.239 1.896
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.197
21 1.245 2.947 0.011 4.203
22 1.236 2.972 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.238 0.014 3.215
30 0.964 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
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 0.164
39 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.166
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.164
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 91.94
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 311.428
User time (sec): 307.365
System time (sec): 4.063
Elapsed time (sec): 311.548
Maximum memory used (kb): 2833264.
Average memory used (kb): N/A
Minor page faults: 244436
Major page faults: 0
Voluntary context switches: 3454