iterations/neb0_image04_iter39_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 06:15:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.214 0.528 0.320- 31 1.10 32 1.11 8 1.83 7 1.86
2 0.265 0.395 0.277- 34 1.09 36 1.10 35 1.10 7 1.85
3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.11 8 1.87
4 0.656 0.644 0.488- 53 1.09 52 1.11 12 1.76 13 1.85
5 0.574 0.587 0.542- 55 1.14 57 1.28 12 1.86
6 0.597 0.778 0.486- 60 1.10 58 1.11 59 1.11 13 1.90
7 0.266 0.488 0.281- 18 1.65 17 1.67 2 1.85 1 1.86
8 0.168 0.535 0.241- 20 1.65 19 1.66 1 1.83 3 1.87
9 0.357 0.543 0.360- 42 1.44 43 1.45 18 1.65 25 1.73
10 0.435 0.467 0.332- 45 1.46 44 1.61 25 1.74 27 1.99
11 0.373 0.421 0.484- 46 1.49 47 1.50 26 1.73 25 1.74
12 0.619 0.581 0.457- 22 1.65 4 1.76 21 1.82 5 1.86
13 0.646 0.728 0.441- 24 1.67 23 1.69 4 1.85 6 1.90
14 0.640 0.422 0.442- 63 1.50 64 1.50 22 1.66 28 1.75
15 0.573 0.322 0.367- 65 1.47 66 1.50 30 1.72 28 1.80
16 0.567 0.365 0.563- 67 1.50 68 1.52 29 1.73 28 1.74
17 0.276 0.508 0.174- 33 1.04 7 1.67
18 0.306 0.514 0.348- 9 1.65 7 1.65
19 0.191 0.563 0.147- 40 0.99 8 1.66
20 0.133 0.592 0.278- 41 0.99 8 1.65
21 0.593 0.589 0.348- 54 1.04 12 1.82
22 0.636 0.503 0.469- 12 1.65 14 1.66
23 0.647 0.712 0.331- 61 0.98 13 1.69
24 0.691 0.775 0.458- 62 0.94 13 1.67
25 0.388 0.476 0.400- 9 1.73 11 1.74 10 1.74
26 0.342 0.458 0.569- 48 1.00 49 1.03 11 1.73
27 0.433 0.563 0.300- 51 1.04 10 1.99
28 0.592 0.373 0.458- 16 1.74 14 1.75 15 1.80
29 0.603 0.385 0.650- 70 1.03 69 1.05 16 1.73
30 0.606 0.259 0.326- 71 1.00 72 1.03 15 1.72
31 0.202 0.500 0.378- 1 1.10
32 0.224 0.579 0.342- 1 1.11
33 0.254 0.543 0.148- 17 1.04
34 0.259 0.369 0.340- 2 1.09
35 0.296 0.374 0.252- 2 1.10
36 0.238 0.380 0.231- 2 1.10
37 0.109 0.465 0.175- 3 1.10
38 0.119 0.441 0.288- 3 1.11
39 0.156 0.414 0.202- 3 1.10
40 0.171 0.587 0.105- 19 0.99
41 0.103 0.578 0.300- 20 0.99
42 0.375 0.562 0.274- 9 1.44
43 0.357 0.599 0.421- 9 1.45
44 0.471 0.434 0.399- 10 1.61
45 0.444 0.436 0.246- 10 1.46
46 0.342 0.372 0.441- 11 1.49
47 0.414 0.387 0.518- 11 1.50
48 0.311 0.475 0.555- 26 1.00
49 0.357 0.492 0.611- 26 1.03
50 0.487 0.555 0.308-
51 0.429 0.583 0.363- 27 1.04
52 0.647 0.641 0.560- 4 1.11
53 0.691 0.631 0.477- 4 1.09
54 0.614 0.621 0.312- 21 1.04
55 0.567 0.588 0.616- 5 1.14
56 0.574 0.523 0.511-
57 0.546 0.622 0.499- 5 1.28
58 0.596 0.829 0.457- 6 1.11
59 0.599 0.784 0.560- 6 1.11
60 0.564 0.755 0.474- 6 1.10
61 0.649 0.752 0.292- 23 0.98
62 0.692 0.805 0.506- 24 0.94
63 0.650 0.419 0.344- 14 1.50
64 0.679 0.402 0.498- 14 1.50
65 0.531 0.292 0.398- 15 1.47
66 0.564 0.365 0.286- 15 1.50
67 0.529 0.412 0.576- 16 1.50
68 0.553 0.293 0.574- 16 1.52
69 0.609 0.436 0.662- 29 1.05
70 0.631 0.358 0.666- 29 1.03
71 0.630 0.269 0.281- 30 1.00
72 0.614 0.218 0.364- 30 1.03
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)
0.213887140 0.528176190 0.320013660
0.264801420 0.395152160 0.277345430
0.135163340 0.456117590 0.225455230
0.656323900 0.644151590 0.488228780
0.574069490 0.586767510 0.541550110
0.597067600 0.777725870 0.486471620
0.266134290 0.487841040 0.280501880
0.167851520 0.534939600 0.240592450
0.357242570 0.542503800 0.359586300
0.435333820 0.466620410 0.331890680
0.372503420 0.421206770 0.484265460
0.618852080 0.580562970 0.456607780
0.646159470 0.728017600 0.440995120
0.639631940 0.422350650 0.442148120
0.572997580 0.322468080 0.366572110
0.567202850 0.365315760 0.563002560
0.275910600 0.507655300 0.174071390
0.306024520 0.513972500 0.348239490
0.190822030 0.563173130 0.147046720
0.132705310 0.591726190 0.277817710
0.592609320 0.588994590 0.347502690
0.636469800 0.502806700 0.469190480
0.647370320 0.712489850 0.330523500
0.691314470 0.774895400 0.457663490
0.388492560 0.476021470 0.399693640
0.341680090 0.457543540 0.569048130
0.433183070 0.562828200 0.299659160
0.592004780 0.373170290 0.458453860
0.602796480 0.384716140 0.650415800
0.606225440 0.259393320 0.325578280
0.202313120 0.499511830 0.378080480
0.223757210 0.578751520 0.342325980
0.254344130 0.543264120 0.147803290
0.258767820 0.368998790 0.340102620
0.295942680 0.373749980 0.251669880
0.238088550 0.380420400 0.231466650
0.109025820 0.465127050 0.174977550
0.118730240 0.440763460 0.288473560
0.156102210 0.414307950 0.202432920
0.170568720 0.586973840 0.105400410
0.102868730 0.578016990 0.299697140
0.374566860 0.561545760 0.273761870
0.357300570 0.598727330 0.421138020
0.471329320 0.433954120 0.398949280
0.444197830 0.435805340 0.245701760
0.341976440 0.371739120 0.441292610
0.413672010 0.387038490 0.517997760
0.311083880 0.474963140 0.554914880
0.356820310 0.491720250 0.610570900
0.486878150 0.554945190 0.308365670
0.428896770 0.583255580 0.362877860
0.646813780 0.641157290 0.559793520
0.690979270 0.630821670 0.477123190
0.613570630 0.620793780 0.311671470
0.566679790 0.587933360 0.616081530
0.574180910 0.523460620 0.511105080
0.545718920 0.621969770 0.498750730
0.595937470 0.828631530 0.456963630
0.599200200 0.783655310 0.560121500
0.563955720 0.755417120 0.474123650
0.649136990 0.751885860 0.291731340
0.692494620 0.804882440 0.505515800
0.649606170 0.419266140 0.344148340
0.679079440 0.401937720 0.497810310
0.531177250 0.291917430 0.398080410
0.563849500 0.364947450 0.286450650
0.528509160 0.411868050 0.576073760
0.552936350 0.293069000 0.573556010
0.609087920 0.435824820 0.661870340
0.631194020 0.357905180 0.665831560
0.629822570 0.269084940 0.280765820
0.613683860 0.217988410 0.364107000
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)
0.21388714 0.52817619 0.32001366
0.26480142 0.39515216 0.27734543
0.13516334 0.45611759 0.22545523
0.65632390 0.64415159 0.48822878
0.57406949 0.58676751 0.54155011
0.59706760 0.77772587 0.48647162
0.26613429 0.48784104 0.28050188
0.16785152 0.53493960 0.24059245
0.35724257 0.54250380 0.35958630
0.43533382 0.46662041 0.33189068
0.37250342 0.42120677 0.48426546
0.61885208 0.58056297 0.45660778
0.64615947 0.72801760 0.44099512
0.63963194 0.42235065 0.44214812
0.57299758 0.32246808 0.36657211
0.56720285 0.36531576 0.56300256
0.27591060 0.50765530 0.17407139
0.30602452 0.51397250 0.34823949
0.19082203 0.56317313 0.14704672
0.13270531 0.59172619 0.27781771
0.59260932 0.58899459 0.34750269
0.63646980 0.50280670 0.46919048
0.64737032 0.71248985 0.33052350
0.69131447 0.77489540 0.45766349
0.38849256 0.47602147 0.39969364
0.34168009 0.45754354 0.56904813
0.43318307 0.56282820 0.29965916
0.59200478 0.37317029 0.45845386
0.60279648 0.38471614 0.65041580
0.60622544 0.25939332 0.32557828
0.20231312 0.49951183 0.37808048
0.22375721 0.57875152 0.34232598
0.25434413 0.54326412 0.14780329
0.25876782 0.36899879 0.34010262
0.29594268 0.37374998 0.25166988
0.23808855 0.38042040 0.23146665
0.10902582 0.46512705 0.17497755
0.11873024 0.44076346 0.28847356
0.15610221 0.41430795 0.20243292
0.17056872 0.58697384 0.10540041
0.10286873 0.57801699 0.29969714
0.37456686 0.56154576 0.27376187
0.35730057 0.59872733 0.42113802
0.47132932 0.43395412 0.39894928
0.44419783 0.43580534 0.24570176
0.34197644 0.37173912 0.44129261
0.41367201 0.38703849 0.51799776
0.31108388 0.47496314 0.55491488
0.35682031 0.49172025 0.61057090
0.48687815 0.55494519 0.30836567
0.42889677 0.58325558 0.36287786
0.64681378 0.64115729 0.55979352
0.69097927 0.63082167 0.47712319
0.61357063 0.62079378 0.31167147
0.56667979 0.58793336 0.61608153
0.57418091 0.52346062 0.51110508
0.54571892 0.62196977 0.49875073
0.59593747 0.82863153 0.45696363
0.59920020 0.78365531 0.56012150
0.56395572 0.75541712 0.47412365
0.64913699 0.75188586 0.29173134
0.69249462 0.80488244 0.50551580
0.64960617 0.41926614 0.34414834
0.67907944 0.40193772 0.49781031
0.53117725 0.29191743 0.39808041
0.56384950 0.36494745 0.28645065
0.52850916 0.41186805 0.57607376
0.55293635 0.29306900 0.57355601
0.60908792 0.43582482 0.66187034
0.63119402 0.35790518 0.66583156
0.62982257 0.26908494 0.28076582
0.61368386 0.21798841 0.36410700
position of ions in cartesian coordinates (Angst):
6.41661420 10.56352380 4.80020490
7.94404260 7.90304320 4.16018145
4.05490020 9.12235180 3.38182845
19.68971700 12.88303180 7.32343170
17.22208470 11.73535020 8.12325165
17.91202800 15.55451740 7.29707430
7.98402870 9.75682080 4.20752820
5.03554560 10.69879200 3.60888675
10.71727710 10.85007600 5.39379450
13.06001460 9.33240820 4.97836020
11.17510260 8.42413540 7.26398190
18.56556240 11.61125940 6.84911670
19.38478410 14.56035200 6.61492680
19.18895820 8.44701300 6.63222180
17.18992740 6.44936160 5.49858165
17.01608550 7.30631520 8.44503840
8.27731800 10.15310600 2.61107085
9.18073560 10.27945000 5.22359235
5.72466090 11.26346260 2.20570080
3.98115930 11.83452380 4.16726565
17.77827960 11.77989180 5.21254035
19.09409400 10.05613400 7.03785720
19.42110960 14.24979700 4.95785250
20.73943410 15.49790800 6.86495235
11.65477680 9.52042940 5.99540460
10.25040270 9.15087080 8.53572195
12.99549210 11.25656400 4.49488740
17.76014340 7.46340580 6.87680790
18.08389440 7.69432280 9.75623700
18.18676320 5.18786640 4.88367420
6.06939360 9.99023660 5.67120720
6.71271630 11.57503040 5.13488970
7.63032390 10.86528240 2.21704935
7.76303460 7.37997580 5.10153930
8.87828040 7.47499960 3.77504820
7.14265650 7.60840800 3.47199975
3.27077460 9.30254100 2.62466325
3.56190720 8.81526920 4.32710340
4.68306630 8.28615900 3.03649380
5.11706160 11.73947680 1.58100615
3.08606190 11.56033980 4.49545710
11.23700580 11.23091520 4.10642805
10.71901710 11.97454660 6.31707030
14.13987960 8.67908240 5.98423920
13.32593490 8.71610680 3.68552640
10.25929320 7.43478240 6.61938915
12.41016030 7.74076980 7.76996640
9.33251640 9.49926280 8.32372320
10.70460930 9.83440500 9.15856350
14.60634450 11.09890380 4.62548505
12.86690310 11.66511160 5.44316790
19.40441340 12.82314580 8.39690280
20.72937810 12.61643340 7.15684785
18.40711890 12.41587560 4.67507205
17.00039370 11.75866720 9.24122295
17.22542730 10.46921240 7.66657620
16.37156760 12.43939540 7.48126095
17.87812410 16.57263060 6.85445445
17.97600600 15.67310620 8.40182250
16.91867160 15.10834240 7.11185475
19.47410970 15.03771720 4.37597010
20.77483860 16.09764880 7.58273700
19.48818510 8.38532280 5.16222510
20.37238320 8.03875440 7.46715465
15.93531750 5.83834860 5.97120615
16.91548500 7.29894900 4.29675975
15.85527480 8.23736100 8.64110640
16.58809050 5.86138000 8.60334015
18.27263760 8.71649640 9.92805510
18.93582060 7.15810360 9.98747340
18.89467710 5.38169880 4.21148730
18.41051580 4.35976820 5.46160500
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2392
Maximum index for augmentation-charges 1420 (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 : 330
total energy-change (2. order) : 0.1425897E+04 (-0.4408308E+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 = 14244.34164150
-Hartree energ DENC = -19794.94476280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.49566397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03025116
eigenvalues EBANDS = -1091.87536667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1425.89737934 eV
energy without entropy = 1425.86712818 energy(sigma->0) = 1425.88729562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1191338E+04 (-0.1117037E+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 = 14244.34164150
-Hartree energ DENC = -19794.94476280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.49566397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05608911
eigenvalues EBANDS = -2283.23921625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.55936772 eV
energy without entropy = 234.50327860 energy(sigma->0) = 234.54067135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5874763E+03 (-0.5834716E+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 = 14244.34164150
-Hartree energ DENC = -19794.94476280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.49566397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2870.67099880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.91690812 eV
energy without entropy = -352.92850395 energy(sigma->0) = -352.92077339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7035132E+02 (-0.6994729E+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 = 14244.34164150
-Hartree energ DENC = -19794.94476280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.49566397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2941.02231441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.26822375 eV
energy without entropy = -423.27981956 energy(sigma->0) = -423.27208902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1707522E+01 (-0.1702672E+01)
number of electron 183.9999996 magnetization
augmentation part 8.0901177 magnetization
Broyden mixing:
rms(total) = 0.41761E+01 rms(broyden)= 0.41737E+01
rms(prec ) = 0.43357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -19794.94476280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.49566397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2942.72983646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.97574580 eV
energy without entropy = -424.98734161 energy(sigma->0) = -424.97961107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4376609E+02 (-0.1480100E+02)
number of electron 183.9999991 magnetization
augmentation part 6.1377333 magnetization
Broyden mixing:
rms(total) = 0.20580E+01 rms(broyden)= 0.20571E+01
rms(prec ) = 0.20956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1150
1.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20213.63130502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.99070680
PAW double counting = 9967.72776023 -9821.98404246
entropy T*S EENTRO = 0.03931858
eigenvalues EBANDS = -2499.93544586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.20966063 eV
energy without entropy = -381.24897921 energy(sigma->0) = -381.22276682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3268623E+01 (-0.1247743E+01)
number of electron 183.9999993 magnetization
augmentation part 5.9296480 magnetization
Broyden mixing:
rms(total) = 0.10287E+01 rms(broyden)= 0.10285E+01
rms(prec ) = 0.10545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
1.2593 1.2593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20336.56951257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.05280744
PAW double counting = 14444.04141659 -14298.78187291
entropy T*S EENTRO = 0.02676983
eigenvalues EBANDS = -2380.29399318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.94103771 eV
energy without entropy = -377.96780754 energy(sigma->0) = -377.94996098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1492851E+01 (-0.1981757E+00)
number of electron 183.9999991 magnetization
augmentation part 5.9805541 magnetization
Broyden mixing:
rms(total) = 0.44154E+00 rms(broyden)= 0.44147E+00
rms(prec ) = 0.45975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
2.2379 1.0529 1.0529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20414.94039540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.24666208
PAW double counting = 16688.58430462 -16543.54526875
entropy T*S EENTRO = 0.07183593
eigenvalues EBANDS = -2304.44867214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.44818656 eV
energy without entropy = -376.52002248 energy(sigma->0) = -376.47213187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5157159E+00 (-0.7778389E-01)
number of electron 183.9999992 magnetization
augmentation part 5.9729278 magnetization
Broyden mixing:
rms(total) = 0.13959E+00 rms(broyden)= 0.13936E+00
rms(prec ) = 0.16159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
2.3000 1.0564 1.0564 0.7699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20492.86314600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.09311846
PAW double counting = 18283.36421840 -18138.53253895
entropy T*S EENTRO = 0.07131219
eigenvalues EBANDS = -2229.64878186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.93247067 eV
energy without entropy = -376.00378286 energy(sigma->0) = -375.95624140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5868672E-01 (-0.4168441E-01)
number of electron 183.9999992 magnetization
augmentation part 5.9665121 magnetization
Broyden mixing:
rms(total) = 0.99483E-01 rms(broyden)= 0.99248E-01
rms(prec ) = 0.11618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.2480 1.2465 1.0350 1.0350 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20511.34368259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.64119517
PAW double counting = 18374.83979228 -18229.99503722
entropy T*S EENTRO = 0.06591092
eigenvalues EBANDS = -2211.66530961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.87378396 eV
energy without entropy = -375.93969487 energy(sigma->0) = -375.89575426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3198809E-01 (-0.5575025E-02)
number of electron 183.9999991 magnetization
augmentation part 5.9533303 magnetization
Broyden mixing:
rms(total) = 0.10251E+00 rms(broyden)= 0.10232E+00
rms(prec ) = 0.11903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
2.2546 1.3245 1.0069 1.0069 0.4534 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20525.34036064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.93076556
PAW double counting = 18363.39772207 -18218.51457944
entropy T*S EENTRO = 0.07052473
eigenvalues EBANDS = -2197.96921524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84179586 eV
energy without entropy = -375.91232060 energy(sigma->0) = -375.86530411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1658820E-01 (-0.1291308E-01)
number of electron 183.9999992 magnetization
augmentation part 5.9569426 magnetization
Broyden mixing:
rms(total) = 0.66811E-01 rms(broyden)= 0.66626E-01
rms(prec ) = 0.81639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
2.1354 1.8826 1.0435 1.0435 0.7660 0.7660 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20530.53873910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02262532
PAW double counting = 18365.45291519 -18220.55544924
entropy T*S EENTRO = 0.07536656
eigenvalues EBANDS = -2192.86527349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.82520766 eV
energy without entropy = -375.90057422 energy(sigma->0) = -375.85032985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1305955E-01 (-0.4824373E-02)
number of electron 183.9999992 magnetization
augmentation part 5.9514104 magnetization
Broyden mixing:
rms(total) = 0.93626E-01 rms(broyden)= 0.93310E-01
rms(prec ) = 0.10687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
2.2170 2.2170 1.1085 1.1085 0.8687 0.5307 0.5307 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20547.32433193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.30513874
PAW double counting = 18347.72341880 -18202.77852711
entropy T*S EENTRO = 0.07444798
eigenvalues EBANDS = -2176.39564169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.81214812 eV
energy without entropy = -375.88659610 energy(sigma->0) = -375.83696411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1217618E-01 (-0.1234800E-01)
number of electron 183.9999992 magnetization
augmentation part 5.9573659 magnetization
Broyden mixing:
rms(total) = 0.38640E-01 rms(broyden)= 0.38217E-01
rms(prec ) = 0.49268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
2.5069 2.5069 1.1073 1.1073 0.8482 0.6299 0.6299 0.4850 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20556.63284634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.44181906
PAW double counting = 18337.52062304 -18192.55052761
entropy T*S EENTRO = 0.07501517
eigenvalues EBANDS = -2167.23740236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.79997194 eV
energy without entropy = -375.87498711 energy(sigma->0) = -375.82497700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8380517E-03 (-0.1528072E-02)
number of electron 183.9999992 magnetization
augmentation part 5.9543720 magnetization
Broyden mixing:
rms(total) = 0.31101E-01 rms(broyden)= 0.31054E-01
rms(prec ) = 0.39701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
2.6665 2.6665 1.1600 1.1600 0.9815 0.9815 0.5738 0.5738 0.4529 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20569.27062887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.61922749
PAW double counting = 18316.36501651 -18171.37002571
entropy T*S EENTRO = 0.07437983
eigenvalues EBANDS = -2154.80045023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.79913389 eV
energy without entropy = -375.87351372 energy(sigma->0) = -375.82392716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4692545E-02 (-0.1209435E-02)
number of electron 183.9999992 magnetization
augmentation part 5.9516471 magnetization
Broyden mixing:
rms(total) = 0.16702E-01 rms(broyden)= 0.16587E-01
rms(prec ) = 0.23363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
3.2156 2.5023 1.2106 1.2106 0.9914 0.9154 0.9154 0.5642 0.5642 0.4232
0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20579.54923834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.74253332
PAW double counting = 18302.78875426 -18157.78327675
entropy T*S EENTRO = 0.07177699
eigenvalues EBANDS = -2144.65772301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.80382643 eV
energy without entropy = -375.87560342 energy(sigma->0) = -375.82775209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7370216E-02 (-0.5005886E-03)
number of electron 183.9999992 magnetization
augmentation part 5.9507308 magnetization
Broyden mixing:
rms(total) = 0.10721E-01 rms(broyden)= 0.10709E-01
rms(prec ) = 0.15797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
3.6294 2.5328 1.4843 1.4843 0.9440 0.9440 0.9100 0.9100 0.5519 0.5519
0.4189 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20587.75369766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.82022920
PAW double counting = 18292.15240026 -18147.13818155
entropy T*S EENTRO = 0.07231205
eigenvalues EBANDS = -2136.54760604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.81119665 eV
energy without entropy = -375.88350869 energy(sigma->0) = -375.83530066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1149309E-01 (-0.6015376E-03)
number of electron 183.9999992 magnetization
augmentation part 5.9500718 magnetization
Broyden mixing:
rms(total) = 0.24761E-01 rms(broyden)= 0.24696E-01
rms(prec ) = 0.28310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
4.6130 2.4768 2.2310 1.2461 1.1010 1.1010 0.9816 0.6862 0.6862 0.5686
0.5686 0.4191 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20595.26374629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.86050698
PAW double counting = 18280.36222203 -18135.34421994
entropy T*S EENTRO = 0.07157782
eigenvalues EBANDS = -2129.09237743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.82268974 eV
energy without entropy = -375.89426755 energy(sigma->0) = -375.84654901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6934491E-02 (-0.7376280E-03)
number of electron 183.9999992 magnetization
augmentation part 5.9507780 magnetization
Broyden mixing:
rms(total) = 0.76846E-02 rms(broyden)= 0.75369E-02
rms(prec ) = 0.93241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
5.3964 2.4652 2.4652 1.1364 1.1364 1.0762 0.9486 0.8089 0.8089 0.6928
0.5679 0.5679 0.4167 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20600.86599190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.89553612
PAW double counting = 18278.01439849 -18132.99400422
entropy T*S EENTRO = 0.07213141
eigenvalues EBANDS = -2123.53504122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.82962423 eV
energy without entropy = -375.90175564 energy(sigma->0) = -375.85366803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5716741E-02 (-0.9671719E-04)
number of electron 183.9999992 magnetization
augmentation part 5.9506556 magnetization
Broyden mixing:
rms(total) = 0.49721E-02 rms(broyden)= 0.49657E-02
rms(prec ) = 0.60441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
5.5764 2.5190 2.5190 1.2651 1.2651 1.0992 0.9488 0.9488 0.7638 0.7638
0.5676 0.5676 0.6410 0.4173 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20603.09377292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.90347874
PAW double counting = 18278.99214651 -18133.97147920
entropy T*S EENTRO = 0.07155342
eigenvalues EBANDS = -2121.32061461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.83534097 eV
energy without entropy = -375.90689439 energy(sigma->0) = -375.85919211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5804619E-02 (-0.4364882E-04)
number of electron 183.9999992 magnetization
augmentation part 5.9503784 magnetization
Broyden mixing:
rms(total) = 0.30157E-02 rms(broyden)= 0.30084E-02
rms(prec ) = 0.38424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4183
6.3072 2.9023 2.5452 1.7158 1.3550 0.8660 0.8660 1.0138 1.0138 0.9868
0.5692 0.5692 0.6541 0.6541 0.4175 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20603.93683369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.89741775
PAW double counting = 18283.97688065 -18138.95679942
entropy T*S EENTRO = 0.07112763
eigenvalues EBANDS = -2120.47628559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84114559 eV
energy without entropy = -375.91227321 energy(sigma->0) = -375.86485479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5310522E-02 (-0.3028470E-04)
number of electron 183.9999992 magnetization
augmentation part 5.9502404 magnetization
Broyden mixing:
rms(total) = 0.31338E-02 rms(broyden)= 0.31265E-02
rms(prec ) = 0.36915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
7.0952 3.4096 2.3249 2.3249 1.1646 1.1646 1.0325 1.0325 0.8952 0.8952
0.5678 0.5678 0.7227 0.7227 0.7165 0.2571 0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20604.99314103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.89199638
PAW double counting = 18288.32596672 -18143.30574405
entropy T*S EENTRO = 0.07076212
eigenvalues EBANDS = -2119.41964334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84645611 eV
energy without entropy = -375.91721823 energy(sigma->0) = -375.87004348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2729365E-02 (-0.1776940E-04)
number of electron 183.9999992 magnetization
augmentation part 5.9503209 magnetization
Broyden mixing:
rms(total) = 0.10862E-02 rms(broyden)= 0.10792E-02
rms(prec ) = 0.14472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
7.3758 3.6751 2.3403 2.3403 1.2420 1.2420 1.1089 1.1089 0.9154 0.9154
0.8856 0.5678 0.5678 0.7231 0.7231 0.6976 0.2571 0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20605.43600624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88596860
PAW double counting = 18288.39307199 -18143.37227214
entropy T*S EENTRO = 0.07068314
eigenvalues EBANDS = -2118.97397791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84918547 eV
energy without entropy = -375.91986861 energy(sigma->0) = -375.87274652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1512982E-02 (-0.6061016E-05)
number of electron 183.9999992 magnetization
augmentation part 5.9503338 magnetization
Broyden mixing:
rms(total) = 0.82808E-03 rms(broyden)= 0.82668E-03
rms(prec ) = 0.10789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
7.6470 4.0891 2.3272 2.3272 1.7136 1.1241 1.1241 1.1093 1.1093 0.9244
0.9244 0.5678 0.5678 0.7061 0.7061 0.7651 0.7107 0.2571 0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20605.58002669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88319097
PAW double counting = 18288.12200674 -18143.10137873
entropy T*S EENTRO = 0.07058583
eigenvalues EBANDS = -2118.82842367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85069845 eV
energy without entropy = -375.92128428 energy(sigma->0) = -375.87422706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9438917E-03 (-0.3308501E-05)
number of electron 183.9999992 magnetization
augmentation part 5.9503108 magnetization
Broyden mixing:
rms(total) = 0.58036E-03 rms(broyden)= 0.57990E-03
rms(prec ) = 0.75664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6229
8.1904 4.9291 2.6135 2.6135 1.8225 1.2541 1.1574 1.1574 0.9227 0.9227
1.0461 1.0461 0.5678 0.5678 0.7273 0.7273 0.7592 0.7592 0.2571 0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20605.68752520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88183252
PAW double counting = 18288.07437932 -18143.05389523
entropy T*S EENTRO = 0.07045594
eigenvalues EBANDS = -2118.72023679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85164235 eV
energy without entropy = -375.92209828 energy(sigma->0) = -375.87512766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6736841E-03 (-0.3644211E-05)
number of electron 183.9999992 magnetization
augmentation part 5.9503040 magnetization
Broyden mixing:
rms(total) = 0.39535E-03 rms(broyden)= 0.39340E-03
rms(prec ) = 0.49859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
8.4368 5.3716 2.6570 2.6570 1.9188 1.4694 1.2038 1.2038 0.9218 0.9218
1.0178 1.0178 0.8919 0.8919 0.2571 0.5679 0.5679 0.7119 0.7119 0.6954
0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20605.77112371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88101562
PAW double counting = 18287.77563306 -18142.75501942
entropy T*S EENTRO = 0.07024829
eigenvalues EBANDS = -2118.63641697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85231603 eV
energy without entropy = -375.92256432 energy(sigma->0) = -375.87573213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1908904E-03 (-0.8198961E-06)
number of electron 183.9999992 magnetization
augmentation part 5.9502877 magnetization
Broyden mixing:
rms(total) = 0.39344E-03 rms(broyden)= 0.39280E-03
rms(prec ) = 0.47087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
8.6412 5.7000 2.8706 2.5522 2.0866 1.6076 1.1712 1.1712 1.0851 1.0851
0.9372 0.9372 0.2571 0.5678 0.5678 0.9174 0.9174 0.4173 0.7218 0.7218
0.7757 0.7228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20605.81942499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88141114
PAW double counting = 18287.65072092 -18142.63022502
entropy T*S EENTRO = 0.07013421
eigenvalues EBANDS = -2118.58847026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85250692 eV
energy without entropy = -375.92264113 energy(sigma->0) = -375.87588499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1009164E-03 (-0.3668262E-06)
number of electron 183.9999992 magnetization
augmentation part 5.9502917 magnetization
Broyden mixing:
rms(total) = 0.21409E-03 rms(broyden)= 0.21311E-03
rms(prec ) = 0.28711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7000
8.9805 6.0338 3.1443 2.4688 2.4688 1.4677 1.4677 1.2116 1.2116 1.3032
0.9273 0.9273 0.2571 0.5679 0.5679 0.4173 0.9472 0.9472 0.8841 0.7184
0.7184 0.7030 0.7580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20605.84512412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88147120
PAW double counting = 18287.50752905 -18142.48706044
entropy T*S EENTRO = 0.07006158
eigenvalues EBANDS = -2118.56283220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85260784 eV
energy without entropy = -375.92266942 energy(sigma->0) = -375.87596170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8083511E-04 (-0.5096925E-06)
number of electron 183.9999992 magnetization
augmentation part 5.9503035 magnetization
Broyden mixing:
rms(total) = 0.20098E-03 rms(broyden)= 0.20004E-03
rms(prec ) = 0.25605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8016
9.7080 6.9176 4.0164 2.5936 2.5936 1.7816 1.7816 0.9391 0.9391 1.0160
1.0160 1.1497 1.0973 1.0973 0.2571 0.5679 0.5679 0.4173 0.9147 0.9147
0.7174 0.7174 0.7907 0.7267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20605.87342510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88155922
PAW double counting = 18287.39991171 -18142.37942872
entropy T*S EENTRO = 0.06993903
eigenvalues EBANDS = -2118.53459191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85268867 eV
energy without entropy = -375.92262770 energy(sigma->0) = -375.87600168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4033837E-04 (-0.5056135E-06)
number of electron 183.9999992 magnetization
augmentation part 5.9503095 magnetization
Broyden mixing:
rms(total) = 0.19634E-03 rms(broyden)= 0.19527E-03
rms(prec ) = 0.23630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8208
10.3106 7.1839 4.2796 2.6206 2.6206 1.9351 1.9351 1.0466 1.0466 1.1405
1.1405 0.9180 0.9180 0.2571 0.9997 0.9997 0.5679 0.5679 0.4173 0.9799
0.7214 0.7214 0.7632 0.7632 0.6662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20605.89533500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88165593
PAW double counting = 18287.37864235 -18142.35814381
entropy T*S EENTRO = 0.06979713
eigenvalues EBANDS = -2118.51269272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85272901 eV
energy without entropy = -375.92252614 energy(sigma->0) = -375.87599472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8302319E-05 (-0.3731768E-06)
number of electron 183.9999992 magnetization
augmentation part 5.9503095 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14244.34164150
-Hartree energ DENC = -20605.90578654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88169162
PAW double counting = 18287.42011210 -18142.39961501
entropy T*S EENTRO = 0.06971242
eigenvalues EBANDS = -2118.50219900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.85273731 eV
energy without entropy = -375.92244973 energy(sigma->0) = -375.87597479
--------------------------------------------------------------------------------------------------------
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 -57.5015 2 -57.3385 3 -57.9435 4 -57.7000 5 -57.9057
6 -58.0709 7 -92.9979 8 -93.3816 9 -93.1410 10 -93.4978
11 -92.9310 12 -93.4476 13 -93.6496 14 -93.3365 15 -92.9724
16 -92.9209 17 -79.2458 18 -79.6878 19 -80.5329 20 -80.1583
21 -79.2452 22 -79.9476 23 -80.3722 24 -80.1089 25 -72.2340
26 -72.3290 27 -72.7528 28 -72.1083 29 -72.3711 30 -72.4186
31 -41.7664 32 -41.6317 33 -42.8113 34 -41.1923 35 -41.1693
36 -41.2437 37 -41.7389 38 -41.7372 39 -41.6673 40 -44.5941
41 -44.3956 42 -40.4857 43 -40.3611 44 -39.6214 45 -40.6826
46 -39.7027 47 -40.0624 48 -43.1694 49 -42.8878 50 -40.5735
51 -42.9292 52 -41.9377 53 -41.9198 54 -42.7249 55 -41.4169
56 -40.7784 57 -40.3806 58 -41.7059 59 -41.7398 60 -41.6196
61 -44.5607 62 -45.0225 63 -39.9611 64 -39.8873 65 -40.0306
66 -39.8351 67 -39.7771 68 -39.7773 69 -42.7020 70 -42.9061
71 -43.3616 72 -42.9713
E-fermi : -5.3174 XC(G=0): -1.0373 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9765 2.00000
2 -24.9323 2.00000
3 -24.4099 2.00000
4 -24.3482 2.00000
5 -24.0481 2.00000
6 -23.8891 2.00000
7 -23.2437 2.00000
8 -22.9135 2.00000
9 -20.6702 2.00000
10 -20.5741 2.00000
11 -20.3421 2.00000
12 -20.2551 2.00000
13 -19.5740 2.00000
14 -19.0285 2.00000
15 -17.5172 2.00000
16 -17.2254 2.00000
17 -16.8194 2.00000
18 -16.7018 2.00000
19 -16.3106 2.00000
20 -15.7908 2.00000
21 -13.6651 2.00000
22 -13.6518 2.00000
23 -13.4056 2.00000
24 -13.3244 2.00000
25 -12.8314 2.00000
26 -12.8063 2.00000
27 -12.4948 2.00000
28 -12.3590 2.00000
29 -12.2053 2.00000
30 -12.1167 2.00000
31 -11.6042 2.00000
32 -11.4953 2.00000
33 -11.2951 2.00000
34 -11.2373 2.00000
35 -11.1325 2.00000
36 -10.7619 2.00000
37 -10.5607 2.00000
38 -10.4122 2.00000
39 -10.2312 2.00000
40 -9.9920 2.00000
41 -9.9793 2.00000
42 -9.9259 2.00000
43 -9.8595 2.00000
44 -9.7970 2.00000
45 -9.7730 2.00000
46 -9.6381 2.00000
47 -9.5413 2.00000
48 -9.4875 2.00000
49 -9.4426 2.00000
50 -9.3855 2.00000
51 -9.3465 2.00000
52 -9.2989 2.00000
53 -9.0832 2.00000
54 -9.0091 2.00000
55 -8.8699 2.00000
56 -8.8663 2.00000
57 -8.6462 2.00000
58 -8.6270 2.00000
59 -8.5594 2.00000
60 -8.5208 2.00000
61 -8.3899 2.00000
62 -8.3469 2.00000
63 -8.1458 2.00000
64 -8.1029 2.00000
65 -8.0705 2.00000
66 -7.9987 2.00000
67 -7.9046 2.00000
68 -7.8094 2.00000
69 -7.6784 2.00000
70 -7.6332 2.00000
71 -7.5744 2.00000
72 -7.4438 2.00000
73 -7.3067 2.00000
74 -7.2256 2.00000
75 -7.1534 2.00000
76 -7.1124 2.00000
77 -6.9649 2.00000
78 -6.9197 2.00000
79 -6.7756 2.00000
80 -6.7478 2.00000
81 -6.7138 2.00000
82 -6.5789 2.00000
83 -6.4060 2.00000
84 -6.1445 2.00000
85 -6.0917 2.00000
86 -6.0012 2.00001
87 -5.6933 2.02315
88 -5.5699 2.07051
89 -5.5115 2.04355
90 -5.4952 2.01872
91 -5.4786 1.98304
92 -5.4423 1.86101
93 -1.6681 -0.00000
94 -0.8269 -0.00000
95 -0.7765 -0.00000
96 -0.5446 -0.00000
97 -0.4372 -0.00000
98 -0.3910 -0.00000
99 -0.2557 -0.00000
100 -0.1144 -0.00000
101 -0.0476 -0.00000
102 0.0713 0.00000
103 0.1474 0.00000
104 0.1965 0.00000
105 0.2452 0.00000
106 0.2726 0.00000
107 0.3610 0.00000
108 0.4189 0.00000
109 0.4503 0.00000
110 0.4557 0.00000
111 0.5393 0.00000
112 0.5539 0.00000
113 0.6359 0.00000
114 0.6582 0.00000
115 0.6851 0.00000
116 0.6938 0.00000
117 0.7292 0.00000
118 0.7634 0.00000
119 0.7898 0.00000
120 0.8037 0.00000
121 0.8377 0.00000
122 0.8729 0.00000
123 0.8796 0.00000
124 0.9059 0.00000
125 0.9599 0.00000
126 0.9750 0.00000
127 0.9961 0.00000
128 1.0449 0.00000
129 1.0912 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
10.177 13.532 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.532 17.993 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.311 0.002 -0.003 8.435 -0.003 0.006
0.003 0.004 0.002 -4.308 0.001 -0.003 8.429 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.006 -0.002 8.423
-0.003 -0.004 8.435 -0.003 0.006 -18.637 0.006 -0.012
-0.010 -0.013 -0.003 8.429 -0.002 0.006 -18.627 0.003
0.002 0.002 0.006 -0.002 8.423 -0.012 0.003 -18.614
total augmentation occupancy for first ion, spin component: 1
7.470 -3.199 0.064 0.166 -0.025 0.009 0.027 -0.004
-3.199 1.397 -0.049 -0.139 0.018 -0.005 -0.015 0.002
0.064 -0.049 1.600 -0.005 -0.011 0.140 -0.004 0.006
0.166 -0.139 -0.005 1.606 0.015 -0.004 0.133 -0.000
-0.025 0.018 -0.011 0.015 1.647 0.006 -0.001 0.129
0.009 -0.005 0.140 -0.004 0.006 0.012 -0.001 0.001
0.027 -0.015 -0.004 0.133 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.000 0.129 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 4590.45301 3985.46209 5668.41390 522.04969 -467.40151 1112.25958
Hartree 6607.85586 6107.85670 7890.19208 503.75720 -419.89086 1134.51522
E(xc) -719.74334 -720.37259 -720.36714 -0.05234 -0.43310 -0.20842
Local -13184.19879-12087.39728-15534.09524 -1031.84207 871.75501 -2253.52126
n-local -55.51014 -53.62711 -53.02558 -3.21656 3.04818 -2.85247
augment 9.84853 9.68055 9.11715 0.13780 1.02639 -0.04118
Kinetic 2728.02756 2723.75283 2705.76002 17.31540 14.16061 4.56599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5045726 -21.8820724 -21.2420625 8.1491007 2.2647132 -5.2825276
in kB -1.8700209 -3.8954400 -3.7815057 1.4507005 0.4031636 -0.9403940
external PRESSURE = -3.1823222 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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-.388E+02 -.871E+02 -.804E+02 0.394E+02 0.943E+02 0.889E+02 -.610E+00 -.607E+01 -.711E+01 0.175E-04 -.675E-04 -.263E-04
-.441E+02 0.140E+02 0.521E+02 0.447E+02 -.141E+02 -.550E+02 -.610E+00 0.379E-01 0.298E+01 0.138E-03 0.427E-04 -.501E-04
-.702E+02 0.276E+02 -.189E+02 0.723E+02 -.286E+02 0.204E+02 -.239E+01 0.745E+00 -.169E+01 0.169E-03 0.304E-04 -.664E-04
0.367E+02 0.425E+02 0.413E+00 -.397E+02 -.439E+02 0.750E+00 0.275E+01 0.133E+01 -.948E+00 -.212E-03 -.777E-04 0.694E-04
0.630E+01 -.505E+00 0.510E+02 -.680E+01 0.228E+01 -.533E+02 0.607E+00 -.171E+01 0.248E+01 -.104E-04 -.242E-04 -.432E-04
0.373E+02 -.260E+01 -.273E+02 -.396E+02 0.437E+01 0.276E+02 0.238E+01 -.189E+01 -.430E+00 -.436E-03 0.474E-04 0.557E-04
0.151E+02 0.579E+02 -.235E+02 -.159E+02 -.603E+02 0.238E+02 0.856E+00 0.281E+01 -.341E+00 -.256E-03 -.140E-03 0.338E-05
-.263E+02 -.542E+02 -.515E+02 0.272E+02 0.591E+02 0.525E+02 -.109E+01 -.621E+01 -.113E+01 0.693E-04 0.577E-03 0.852E-04
-.762E+02 0.534E+02 -.460E+02 0.813E+02 -.568E+02 0.474E+02 -.560E+01 0.357E+01 -.164E+01 0.483E-03 -.301E-03 0.111E-03
-.697E+02 0.119E+02 0.674E+02 0.759E+02 -.102E+02 -.733E+02 -.542E+01 -.149E+01 0.531E+01 0.255E-03 0.459E-04 -.218E-03
-.294E+02 0.850E+02 -.285E+02 0.307E+02 -.899E+02 0.319E+02 -.138E+01 0.550E+01 -.377E+01 0.649E-04 -.255E-03 0.150E-03
-----------------------------------------------------------------------------------------------
0.367E+02 -.531E+02 -.368E+02 -.110E-12 -.568E-13 0.259E-12 -.368E+02 0.531E+02 0.368E+02 -.129E-01 -.612E-02 0.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41661 10.56352 4.80020 0.430237 -0.135694 0.141066
7.94404 7.90304 4.16018 -0.041991 -0.341650 0.132110
4.05490 9.12235 3.38183 -0.020843 -0.079790 -0.083645
19.68972 12.88303 7.32343 1.008637 0.865919 0.479978
17.22208 11.73535 8.12325 -2.853518 -1.478433 -2.862278
17.91203 15.55452 7.29707 -0.160775 -0.081541 -0.048889
7.98403 9.75682 4.20753 0.450643 -0.030530 -0.566334
5.03555 10.69879 3.60889 -0.322765 -0.386063 0.372978
10.71728 10.85008 5.39379 -1.612090 -1.162340 0.358996
13.06001 9.33241 4.97836 1.312505 2.586184 1.716191
11.17510 8.42414 7.26398 -0.606414 -0.221666 -0.038853
18.56556 11.61126 6.84912 -2.599276 -0.866997 -1.673947
19.38478 14.56035 6.61493 0.304364 0.565501 -0.141605
19.18896 8.44701 6.63222 0.165859 0.210103 -0.074594
17.18993 6.44936 5.49858 0.147794 0.647493 0.065378
17.01609 7.30632 8.44504 -0.023119 -0.365274 0.567241
8.27732 10.15311 2.61107 -1.229057 1.732229 -0.502679
9.18074 10.27945 5.22359 -0.303993 0.186004 0.044542
5.72466 11.26346 2.20570 -0.674367 0.684271 -0.914253
3.98116 11.83452 4.16727 -1.427196 0.381954 0.382250
17.77828 11.77989 5.21254 2.784231 1.041064 1.415774
19.09409 10.05613 7.03786 0.370575 -0.103434 -0.359653
19.42111 14.24980 4.95785 -0.275941 0.542847 0.128122
20.73943 15.49791 6.86495 0.010750 -1.040902 -1.433777
11.65478 9.52043 5.99540 0.301396 -0.745437 -0.352464
10.25040 9.15087 8.53572 1.059616 0.213062 0.408898
12.99549 11.25656 4.49489 5.294431 -2.604525 0.048393
17.76014 7.46341 6.87681 0.310435 -0.070525 -0.869576
18.08389 7.69432 9.75624 0.657301 1.116421 0.319497
18.18676 5.18787 4.88367 -0.556778 -0.698488 1.239843
6.06939 9.99024 5.67121 -0.073510 0.100641 0.212510
6.71272 11.57503 5.13489 -0.171238 -0.081970 0.050471
7.63032 10.86528 2.21705 1.331554 -1.653982 0.918492
7.76303 7.37998 5.10154 -0.109504 0.078324 0.364564
8.87828 7.47500 3.77505 0.120907 0.137963 -0.184717
7.14266 7.60841 3.47200 -0.077121 -0.095521 -0.158438
3.27077 9.30254 2.62466 0.028901 -0.150571 0.068361
3.56191 8.81527 4.32710 0.131933 0.078622 -0.230926
4.68307 8.28616 3.03649 -0.085309 0.009359 -0.006374
5.11706 11.73948 1.58101 0.651030 -0.473505 0.583716
3.08606 11.56034 4.49546 1.033072 0.256972 -0.438307
11.23701 11.23092 4.10643 -0.239151 0.437614 -0.966510
10.71902 11.97455 6.31707 -0.058939 0.478498 0.514150
14.13988 8.67908 5.98424 -0.838523 0.671667 -1.011358
13.32593 8.71611 3.68553 -0.469711 -0.460602 -0.587552
10.25929 7.43478 6.61939 0.006940 -0.144149 0.173797
12.41016 7.74077 7.76997 -0.134161 0.191970 0.052337
9.33252 9.49926 8.32372 -0.653393 0.062389 -0.249675
10.70461 9.83441 9.15856 -0.073476 -0.380904 -0.211629
14.60634 11.09890 4.62549 -3.378799 0.566553 -0.129781
12.86690 11.66511 5.44317 0.500368 0.283095 0.094643
19.40441 12.82315 8.39690 0.710724 0.389369 -0.219837
20.72938 12.61643 7.15685 0.577199 0.161196 0.043798
18.40712 12.41588 4.67507 -1.505373 -1.265731 1.230221
17.00039 11.75867 9.24122 0.758005 -0.086513 -1.431785
17.22543 10.46921 7.66658 -1.817792 2.895124 1.743564
16.37157 12.43940 7.48126 1.741388 -2.232201 1.872821
17.87812 16.57263 6.85445 0.138322 -0.264303 0.097417
17.97601 15.67311 8.40182 0.168834 -0.046837 -0.340245
16.91867 15.10834 7.11185 0.190620 -0.102352 -0.092017
19.47411 15.03772 4.37597 -0.007641 -0.378884 0.245857
20.77484 16.09765 7.58274 0.014669 1.183401 1.400840
19.48819 8.38532 5.16223 0.025131 -0.155927 0.127998
20.37238 8.03875 7.46715 -0.243594 -0.214205 -0.180160
15.93532 5.83835 5.97121 -0.210636 -0.138792 0.216038
16.91549 7.29895 4.29676 0.109905 0.065109 0.176977
15.85527 8.23736 8.64111 0.114667 -0.118748 -0.137935
16.58809 5.86138 8.60334 0.061972 0.359289 -0.041906
18.27264 8.71650 9.92806 -0.270367 -1.261191 -0.138442
18.93582 7.15810 9.98747 -0.555793 0.224730 -0.264068
18.89468 5.38170 4.21149 0.732668 0.149686 -0.621051
18.41052 4.35977 5.46160 -0.075427 0.565553 -0.444570
-----------------------------------------------------------------------------------
total drift: -0.025452 -0.034056 -0.002194
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -375.8527373133 eV
energy without entropy= -375.9224497335 energy(sigma->0) = -375.87597479
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.512 0.013 2.199
2 0.674 1.514 0.018 2.206
3 0.671 1.500 0.017 2.187
4 0.681 1.535 0.014 2.230
5 0.663 1.360 0.011 2.034
6 0.669 1.483 0.016 2.169
7 0.668 0.962 0.332 1.962
8 0.676 0.984 0.339 1.998
9 0.688 0.997 0.286 1.971
10 0.683 0.900 0.182 1.765
11 0.680 0.983 0.233 1.896
12 0.666 0.932 0.321 1.919
13 0.668 0.947 0.311 1.926
14 0.671 0.943 0.261 1.875
15 0.677 0.970 0.226 1.874
16 0.679 0.971 0.235 1.884
17 1.246 2.910 0.009 4.165
18 1.236 2.973 0.005 4.214
19 1.244 2.941 0.010 4.194
20 1.243 2.944 0.010 4.197
21 1.257 2.838 0.008 4.104
22 1.237 2.968 0.005 4.209
23 1.245 2.933 0.010 4.188
24 1.243 2.969 0.011 4.223
25 0.981 2.197 0.007 3.185
26 0.966 2.228 0.015 3.208
27 1.070 1.890 0.012 2.973
28 0.974 2.177 0.006 3.157
29 0.963 2.203 0.013 3.179
30 0.963 2.240 0.014 3.217
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.133 0.004 0.000 0.138
34 0.164 0.002 0.000 0.166
35 0.162 0.002 0.000 0.164
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.160 0.002 0.000 0.162
39 0.161 0.002 0.000 0.163
40 0.148 0.005 0.000 0.153
41 0.148 0.005 0.000 0.153
42 0.154 0.001 0.000 0.155
43 0.156 0.001 0.000 0.157
44 0.138 0.000 0.000 0.139
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.150 0.001 0.000 0.150
48 0.164 0.004 0.000 0.169
49 0.158 0.004 0.000 0.162
50 0.102 0.000 0.000 0.102
51 0.160 0.004 0.000 0.164
52 0.156 0.002 0.000 0.159
53 0.161 0.002 0.000 0.164
54 0.135 0.004 0.000 0.140
55 0.150 0.002 0.000 0.152
56 0.129 0.001 0.000 0.130
57 0.133 0.001 0.000 0.134
58 0.159 0.002 0.000 0.162
59 0.159 0.002 0.000 0.161
60 0.160 0.002 0.000 0.162
61 0.152 0.005 0.000 0.157
62 0.166 0.007 0.001 0.173
63 0.151 0.001 0.000 0.152
64 0.151 0.001 0.000 0.151
65 0.154 0.001 0.000 0.154
66 0.150 0.001 0.000 0.151
67 0.150 0.001 0.000 0.151
68 0.149 0.001 0.000 0.150
69 0.152 0.003 0.000 0.156
70 0.157 0.004 0.000 0.161
71 0.167 0.004 0.000 0.171
72 0.157 0.004 0.000 0.161
--------------------------------------------------
tot 33.06 55.00 2.95 91.01
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 710.734
User time (sec): 636.408
System time (sec): 74.326
Elapsed time (sec): 712.057
Maximum memory used (kb): 1294920.
Average memory used (kb): N/A
Minor page faults: 376707
Major page faults: 0
Voluntary context switches: 12448