iterations/neb0_image04_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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.525- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.359 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.620 0.606 0.299- 69 1.02 70 1.02 16 1.72
30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.582 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.457 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.548- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.623- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.610 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.330 0.466- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.383- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.661 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.710 0.658 0.607- 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)
0.354799880 0.545402420 0.422461790
0.367415400 0.436403720 0.568901660
0.458927650 0.530400940 0.411822950
0.587199430 0.337331180 0.309412840
0.523343770 0.378972760 0.463185650
0.510321720 0.237603710 0.267972480
0.335735760 0.512300370 0.533482830
0.409893490 0.587850750 0.418171820
0.230487580 0.495908830 0.556119450
0.174852640 0.412969940 0.679471500
0.226445430 0.347217530 0.523581650
0.582533910 0.370612920 0.426483150
0.571204120 0.248261350 0.291551770
0.648726940 0.490625050 0.460123620
0.639707380 0.599486240 0.597580710
0.609285690 0.625395380 0.408192710
0.339062520 0.572565190 0.608752110
0.282867100 0.490244880 0.525493360
0.411633300 0.631976140 0.513474030
0.410276180 0.638807430 0.330416210
0.611234470 0.321683530 0.494471530
0.605000520 0.445845080 0.431387160
0.586483840 0.209552430 0.385772700
0.600896190 0.211377090 0.211577110
0.210861080 0.417231080 0.587570720
0.227685960 0.359476170 0.409937420
0.127313710 0.461248940 0.672370060
0.633186930 0.571719660 0.487146470
0.620496120 0.605867970 0.298647040
0.692488690 0.619401820 0.634197190
0.354391630 0.504976490 0.372414850
0.329837340 0.582497000 0.400428840
0.362799280 0.604774420 0.595656850
0.364075930 0.395397390 0.520434440
0.354747640 0.418345780 0.633407320
0.403121050 0.447397580 0.577158290
0.490790870 0.557787500 0.411267300
0.457480160 0.499624930 0.351035450
0.459723860 0.496411890 0.469371300
0.436878480 0.661335900 0.523585910
0.438697440 0.647276750 0.301757600
0.224767030 0.541640310 0.634064280
0.205032460 0.522578710 0.478390420
0.162005610 0.341267660 0.687661890
0.197916310 0.437376190 0.761341480
0.272383650 0.325581130 0.548488370
0.193302710 0.293825260 0.543965140
0.254100770 0.383626800 0.382127990
0.199204900 0.370348000 0.376046010
0.127165280 0.508885810 0.695989370
0.104675100 0.455325990 0.622524170
0.567752350 0.369077080 0.263483940
0.622516760 0.342444390 0.289806580
0.609509680 0.274567600 0.476954410
0.504411010 0.411783850 0.418267400
0.521964090 0.400843160 0.530501660
0.506432290 0.330156950 0.465557190
0.501041300 0.184472890 0.263331950
0.501027700 0.261715520 0.204598520
0.489893240 0.260425110 0.320753280
0.589257060 0.161218150 0.383476830
0.587696120 0.207234260 0.152858800
0.670765100 0.461959950 0.540723510
0.680426760 0.490321120 0.383386470
0.612184700 0.661479600 0.603966240
0.623347870 0.546449940 0.658955050
0.559503460 0.624747510 0.415690210
0.626305830 0.694285050 0.425984800
0.603984310 0.567796640 0.268356060
0.651974360 0.609698070 0.274244260
0.713870980 0.582036380 0.651668860
0.709502080 0.658391180 0.606673290
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)
0.35479988 0.54540242 0.42246179
0.36741540 0.43640372 0.56890166
0.45892765 0.53040094 0.41182295
0.58719943 0.33733118 0.30941284
0.52334377 0.37897276 0.46318565
0.51032172 0.23760371 0.26797248
0.33573576 0.51230037 0.53348283
0.40989349 0.58785075 0.41817182
0.23048758 0.49590883 0.55611945
0.17485264 0.41296994 0.67947150
0.22644543 0.34721753 0.52358165
0.58253391 0.37061292 0.42648315
0.57120412 0.24826135 0.29155177
0.64872694 0.49062505 0.46012362
0.63970738 0.59948624 0.59758071
0.60928569 0.62539538 0.40819271
0.33906252 0.57256519 0.60875211
0.28286710 0.49024488 0.52549336
0.41163330 0.63197614 0.51347403
0.41027618 0.63880743 0.33041621
0.61123447 0.32168353 0.49447153
0.60500052 0.44584508 0.43138716
0.58648384 0.20955243 0.38577270
0.60089619 0.21137709 0.21157711
0.21086108 0.41723108 0.58757072
0.22768596 0.35947617 0.40993742
0.12731371 0.46124894 0.67237006
0.63318693 0.57171966 0.48714647
0.62049612 0.60586797 0.29864704
0.69248869 0.61940182 0.63419719
0.35439163 0.50497649 0.37241485
0.32983734 0.58249700 0.40042884
0.36279928 0.60477442 0.59565685
0.36407593 0.39539739 0.52043444
0.35474764 0.41834578 0.63340732
0.40312105 0.44739758 0.57715829
0.49079087 0.55778750 0.41126730
0.45748016 0.49962493 0.35103545
0.45972386 0.49641189 0.46937130
0.43687848 0.66133590 0.52358591
0.43869744 0.64727675 0.30175760
0.22476703 0.54164031 0.63406428
0.20503246 0.52257871 0.47839042
0.16200561 0.34126766 0.68766189
0.19791631 0.43737619 0.76134148
0.27238365 0.32558113 0.54848837
0.19330271 0.29382526 0.54396514
0.25410077 0.38362680 0.38212799
0.19920490 0.37034800 0.37604601
0.12716528 0.50888581 0.69598937
0.10467510 0.45532599 0.62252417
0.56775235 0.36907708 0.26348394
0.62251676 0.34244439 0.28980658
0.60950968 0.27456760 0.47695441
0.50441101 0.41178385 0.41826740
0.52196409 0.40084316 0.53050166
0.50643229 0.33015695 0.46555719
0.50104130 0.18447289 0.26333195
0.50102770 0.26171552 0.20459852
0.48989324 0.26042511 0.32075328
0.58925706 0.16121815 0.38347683
0.58769612 0.20723426 0.15285880
0.67076510 0.46195995 0.54072351
0.68042676 0.49032112 0.38338647
0.61218470 0.66147960 0.60396624
0.62334787 0.54644994 0.65895505
0.55950346 0.62474751 0.41569021
0.62630583 0.69428505 0.42598480
0.60398431 0.56779664 0.26835606
0.65197436 0.60969807 0.27424426
0.71387098 0.58203638 0.65166886
0.70950208 0.65839118 0.60667329
position of ions in cartesian coordinates (Angst):
10.64399640 10.90804840 6.33692685
11.02246200 8.72807440 8.53352490
13.76782950 10.60801880 6.17734425
17.61598290 6.74662360 4.64119260
15.70031310 7.57945520 6.94778475
15.30965160 4.75207420 4.01958720
10.07207280 10.24600740 8.00224245
12.29680470 11.75701500 6.27257730
6.91462740 9.91817660 8.34179175
5.24557920 8.25939880 10.19207250
6.79336290 6.94435060 7.85372475
17.47601730 7.41225840 6.39724725
17.13612360 4.96522700 4.37327655
19.46180820 9.81250100 6.90185430
19.19122140 11.98972480 8.96371065
18.27857070 12.50790760 6.12289065
10.17187560 11.45130380 9.13128165
8.48601300 9.80489760 7.88240040
12.34899900 12.63952280 7.70211045
12.30828540 12.77614860 4.95624315
18.33703410 6.43367060 7.41707295
18.15001560 8.91690160 6.47080740
17.59451520 4.19104860 5.78659050
18.02688570 4.22754180 3.17365665
6.32583240 8.34462160 8.81356080
6.83057880 7.18952340 6.14906130
3.81941130 9.22497880 10.08555090
18.99560790 11.43439320 7.30719705
18.61488360 12.11735940 4.47970560
20.77466070 12.38803640 9.51295785
10.63174890 10.09952980 5.58622275
9.89512020 11.64994000 6.00643260
10.88397840 12.09548840 8.93485275
10.92227790 7.90794780 7.80651660
10.64242920 8.36691560 9.50110980
12.09363150 8.94795160 8.65737435
14.72372610 11.15575000 6.16900950
13.72440480 9.99249860 5.26553175
13.79171580 9.92823780 7.04056950
13.10635440 13.22671800 7.85378865
13.16092320 12.94553500 4.52636400
6.74301090 10.83280620 9.51096420
6.15097380 10.45157420 7.17585630
4.86016830 6.82535320 10.31492835
5.93748930 8.74752380 11.42012220
8.17150950 6.51162260 8.22732555
5.79908130 5.87650520 8.15947710
7.62302310 7.67253600 5.73191985
5.97614700 7.40696000 5.64069015
3.81495840 10.17771620 10.43984055
3.14025300 9.10651980 9.33786255
17.03257050 7.38154160 3.95225910
18.67550280 6.84888780 4.34709870
18.28529040 5.49135200 7.15431615
15.13233030 8.23567700 6.27401100
15.65892270 8.01686320 7.95752490
15.19296870 6.60313900 6.98335785
15.03123900 3.68945780 3.94997925
15.03083100 5.23431040 3.06897780
14.69679720 5.20850220 4.81129920
17.67771180 3.22436300 5.75215245
17.63088360 4.14468520 2.29288200
20.12295300 9.23919900 8.11085265
20.41280280 9.80642240 5.75079705
18.36554100 13.22959200 9.05949360
18.70043610 10.92899880 9.88432575
16.78510380 12.49495020 6.23535315
18.78917490 13.88570100 6.38977200
18.11952930 11.35593280 4.02534090
19.55923080 12.19396140 4.11366390
21.41612940 11.64072760 9.77503290
21.28506240 13.16782360 9.10009935
--------------------------------------------------------------------------------------------------------
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 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2380
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) : 0.1618943E+04 (-0.4228081E+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 = 14853.27389434
-Hartree energ DENC = -20371.26729656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76083646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01870497
eigenvalues EBANDS = -932.65552584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.94315561 eV
energy without entropy = 1618.96186059 energy(sigma->0) = 1618.94939060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320913E+04 (-0.1242021E+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 = 14853.27389434
-Hartree energ DENC = -20371.26729656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76083646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04683874
eigenvalues EBANDS = -2253.63455846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.02966671 eV
energy without entropy = 297.98282797 energy(sigma->0) = 298.01405380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521378E+03 (-0.6485413E+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 = 14853.27389434
-Hartree energ DENC = -20371.26729656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76083646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01957129
eigenvalues EBANDS = -2905.74510933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10815161 eV
energy without entropy = -354.12772291 energy(sigma->0) = -354.11467538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7915518E+02 (-0.7881395E+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 = 14853.27389434
-Hartree energ DENC = -20371.26729656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76083646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03020338
eigenvalues EBANDS = -2984.91091656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26332675 eV
energy without entropy = -433.29353014 energy(sigma->0) = -433.27339455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1843789E+01 (-0.1841554E+01)
number of electron 184.0000003 magnetization
augmentation part 8.2936627 magnetization
Broyden mixing:
rms(total) = 0.42663E+01 rms(broyden)= 0.42637E+01
rms(prec ) = 0.44265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -20371.26729656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76083646
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03039295
eigenvalues EBANDS = -2986.75489475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10711536 eV
energy without entropy = -435.13750832 energy(sigma->0) = -435.11724635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4604191E+02 (-0.1504935E+02)
number of electron 183.9999999 magnetization
augmentation part 6.3963823 magnetization
Broyden mixing:
rms(total) = 0.20845E+01 rms(broyden)= 0.20838E+01
rms(prec ) = 0.21224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -20798.03763836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11319762
PAW double counting = 10128.89877597 -9983.41384565
entropy T*S EENTRO = 0.04350444
eigenvalues EBANDS = -2534.18480169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06520773 eV
energy without entropy = -389.10871218 energy(sigma->0) = -389.07970921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3495968E+01 (-0.1253471E+01)
number of electron 183.9999998 magnetization
augmentation part 6.1006686 magnetization
Broyden mixing:
rms(total) = 0.10423E+01 rms(broyden)= 0.10421E+01
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -20938.03922527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31735255
PAW double counting = 15038.32687280 -14893.56120111
entropy T*S EENTRO = 0.04556947
eigenvalues EBANDS = -2398.17420770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56923932 eV
energy without entropy = -385.61480879 energy(sigma->0) = -385.58442914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1429327E+01 (-0.2612694E+00)
number of electron 183.9999998 magnetization
augmentation part 6.1986668 magnetization
Broyden mixing:
rms(total) = 0.43279E+00 rms(broyden)= 0.43271E+00
rms(prec ) = 0.45151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.2511 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21008.26731601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28664301
PAW double counting = 17259.65182098 -17115.09578597
entropy T*S EENTRO = 0.02798577
eigenvalues EBANDS = -2330.25886022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13991250 eV
energy without entropy = -384.16789827 energy(sigma->0) = -384.14924109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5525588E+00 (-0.9580515E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1691782 magnetization
Broyden mixing:
rms(total) = 0.11267E+00 rms(broyden)= 0.11249E+00
rms(prec ) = 0.13241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
2.3038 1.1115 0.9719 0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21088.08742676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42662063
PAW double counting = 18916.14360956 -18771.88886776
entropy T*S EENTRO = 0.02246010
eigenvalues EBANDS = -2253.71934937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58735366 eV
energy without entropy = -383.60981376 energy(sigma->0) = -383.59484036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7290945E-01 (-0.1943798E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1588529 magnetization
Broyden mixing:
rms(total) = 0.84813E-01 rms(broyden)= 0.84608E-01
rms(prec ) = 0.10064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.2503 1.3551 1.0234 1.0234 0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21106.90933120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00436290
PAW double counting = 19020.18566203 -18875.90232790
entropy T*S EENTRO = 0.04382779
eigenvalues EBANDS = -2235.45223776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51444421 eV
energy without entropy = -383.55827200 energy(sigma->0) = -383.52905347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2200007E-01 (-0.7568327E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1551109 magnetization
Broyden mixing:
rms(total) = 0.68958E-01 rms(broyden)= 0.68761E-01
rms(prec ) = 0.84987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
1.9707 1.9707 1.1459 1.1459 0.9098 0.4522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21118.73895811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23042826
PAW double counting = 19006.05673828 -18861.72343009
entropy T*S EENTRO = 0.04429305
eigenvalues EBANDS = -2223.87711548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49244414 eV
energy without entropy = -383.53673719 energy(sigma->0) = -383.50720849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1257037E-01 (-0.2394835E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1558088 magnetization
Broyden mixing:
rms(total) = 0.48478E-01 rms(broyden)= 0.48284E-01
rms(prec ) = 0.60225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
2.1691 2.1691 1.2028 1.2028 1.0269 0.7151 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21134.85818229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52184991
PAW double counting = 18989.44149880 -18845.04550497
entropy T*S EENTRO = 0.03946265
eigenvalues EBANDS = -2208.09459781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47987377 eV
energy without entropy = -383.51933642 energy(sigma->0) = -383.49302799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7714207E-02 (-0.2116525E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1540345 magnetization
Broyden mixing:
rms(total) = 0.46370E-01 rms(broyden)= 0.46320E-01
rms(prec ) = 0.55655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
2.5644 2.5644 1.0813 1.0813 0.9229 0.9229 0.6427 0.4360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21147.65470835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77408556
PAW double counting = 18996.03514814 -18851.61371466
entropy T*S EENTRO = 0.04050921
eigenvalues EBANDS = -2195.56907939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47215956 eV
energy without entropy = -383.51266877 energy(sigma->0) = -383.48566263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5815370E-03 (-0.5941680E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1515512 magnetization
Broyden mixing:
rms(total) = 0.51395E-01 rms(broyden)= 0.51225E-01
rms(prec ) = 0.58728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
2.7726 2.7726 1.0756 1.0756 1.0889 1.0889 0.9350 0.4152 0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21158.63289785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93657843
PAW double counting = 18969.88944940 -18825.44129679
entropy T*S EENTRO = 0.03961483
eigenvalues EBANDS = -2184.77862599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47157803 eV
energy without entropy = -383.51119286 energy(sigma->0) = -383.48478297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1965473E-03 (-0.3301591E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1490962 magnetization
Broyden mixing:
rms(total) = 0.27429E-01 rms(broyden)= 0.27332E-01
rms(prec ) = 0.33795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
3.0151 2.5731 1.0393 1.0393 1.1240 1.1240 0.9103 0.9103 0.3751 0.3751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21167.42509394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05254058
PAW double counting = 18952.46128679 -18807.99927584
entropy T*S EENTRO = 0.04245900
eigenvalues EBANDS = -2176.11889801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47138148 eV
energy without entropy = -383.51384048 energy(sigma->0) = -383.48553448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4120375E-02 (-0.4810745E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1497555 magnetization
Broyden mixing:
rms(total) = 0.16355E-01 rms(broyden)= 0.16332E-01
rms(prec ) = 0.21902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
3.1384 2.5222 1.0365 1.0365 1.1021 1.1021 0.9725 0.9211 0.9211 0.3817
0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21170.63701502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08512247
PAW double counting = 18951.31827694 -18806.85540049
entropy T*S EENTRO = 0.04146156
eigenvalues EBANDS = -2172.94354725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47550185 eV
energy without entropy = -383.51696341 energy(sigma->0) = -383.48932237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.5631931E-02 (-0.1030920E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1497760 magnetization
Broyden mixing:
rms(total) = 0.10150E-01 rms(broyden)= 0.10113E-01
rms(prec ) = 0.15182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
3.5969 2.5451 1.3589 1.3589 1.1235 1.1235 1.0952 1.0952 0.8816 0.8816
0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21173.64080769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10970433
PAW double counting = 18952.82552620 -18808.36088413
entropy T*S EENTRO = 0.04114682
eigenvalues EBANDS = -2169.97141925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48113379 eV
energy without entropy = -383.52228060 energy(sigma->0) = -383.49484939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1350342E-01 (-0.2463985E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1489826 magnetization
Broyden mixing:
rms(total) = 0.84833E-02 rms(broyden)= 0.84443E-02
rms(prec ) = 0.11079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
4.5057 2.4904 2.1247 1.1009 1.1009 1.2004 1.0253 1.0253 1.0220 0.8960
0.8960 0.3713 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21181.36915222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16318097
PAW double counting = 18942.44095028 -18797.97074767
entropy T*S EENTRO = 0.04070838
eigenvalues EBANDS = -2162.31517688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49463721 eV
energy without entropy = -383.53534559 energy(sigma->0) = -383.50820667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8575999E-02 (-0.1652855E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1485368 magnetization
Broyden mixing:
rms(total) = 0.14098E-01 rms(broyden)= 0.14074E-01
rms(prec ) = 0.16268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
4.7841 2.4849 2.2401 1.2125 1.2125 1.2235 0.9851 0.9851 1.0194 1.0194
0.7833 0.7833 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21185.87375014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19254518
PAW double counting = 18939.58273427 -18795.11318179
entropy T*S EENTRO = 0.04015500
eigenvalues EBANDS = -2157.84731565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50321321 eV
energy without entropy = -383.54336821 energy(sigma->0) = -383.51659821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4223379E-02 (-0.5064274E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1490933 magnetization
Broyden mixing:
rms(total) = 0.57263E-02 rms(broyden)= 0.56602E-02
rms(prec ) = 0.67263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
5.2441 2.4532 2.4532 1.2586 1.2586 1.2194 1.2194 1.0386 1.0386 0.9516
0.9516 0.9166 0.7726 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21187.05368408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19063287
PAW double counting = 18937.16670824 -18792.69652574
entropy T*S EENTRO = 0.04050215
eigenvalues EBANDS = -2156.67066997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50743659 eV
energy without entropy = -383.54793874 energy(sigma->0) = -383.52093730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6110712E-02 (-0.6346199E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1488112 magnetization
Broyden mixing:
rms(total) = 0.34380E-02 rms(broyden)= 0.34049E-02
rms(prec ) = 0.42683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
6.4033 2.8459 2.4161 1.2369 1.2369 1.4522 1.4522 1.2061 0.9569 0.9569
0.9139 0.9139 0.8068 0.8068 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21188.46946245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19228929
PAW double counting = 18940.79704698 -18796.32683516
entropy T*S EENTRO = 0.04053082
eigenvalues EBANDS = -2155.26271671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51354730 eV
energy without entropy = -383.55407812 energy(sigma->0) = -383.52705757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4181791E-02 (-0.2051362E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1489181 magnetization
Broyden mixing:
rms(total) = 0.25015E-02 rms(broyden)= 0.24987E-02
rms(prec ) = 0.29955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
6.8521 3.0823 2.4084 1.2069 1.2069 1.5644 1.5644 0.9648 0.9648 1.1579
1.0966 1.0966 0.9218 0.7767 0.7767 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.35338902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18631735
PAW double counting = 18941.53204085 -18797.06087811
entropy T*S EENTRO = 0.04041911
eigenvalues EBANDS = -2154.37783920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51772909 eV
energy without entropy = -383.55814820 energy(sigma->0) = -383.53120213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2419250E-02 (-0.1321647E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1488218 magnetization
Broyden mixing:
rms(total) = 0.19599E-02 rms(broyden)= 0.19581E-02
rms(prec ) = 0.23346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6032
7.4431 3.4955 2.1072 2.1072 1.2647 1.2647 1.4086 1.4086 1.1440 1.1440
0.9744 0.9744 0.8847 0.8847 0.8047 0.8047 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.64856389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18348802
PAW double counting = 18942.50509641 -18798.03416680
entropy T*S EENTRO = 0.04045679
eigenvalues EBANDS = -2154.08205881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52014834 eV
energy without entropy = -383.56060513 energy(sigma->0) = -383.53363394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1905263E-02 (-0.8957239E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1487213 magnetization
Broyden mixing:
rms(total) = 0.18089E-02 rms(broyden)= 0.18087E-02
rms(prec ) = 0.20696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
7.8558 4.0920 2.3483 2.3483 1.1924 1.1924 1.3024 1.3024 1.3514 1.3514
0.9136 0.9136 0.9460 0.9460 0.9390 0.8456 0.8456 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.77752389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17898845
PAW double counting = 18943.39318856 -18798.92216263
entropy T*S EENTRO = 0.04048406
eigenvalues EBANDS = -2153.95062809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52205360 eV
energy without entropy = -383.56253766 energy(sigma->0) = -383.53554829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1016525E-02 (-0.6456907E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1486685 magnetization
Broyden mixing:
rms(total) = 0.15446E-02 rms(broyden)= 0.15270E-02
rms(prec ) = 0.17537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6692
8.0947 4.3514 2.4714 2.4714 1.4663 1.4663 1.2110 1.2110 1.2456 1.2456
1.0820 1.0820 0.8676 0.8676 0.9794 0.8332 0.8332 0.8609 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.81670312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17706358
PAW double counting = 18944.88704735 -18800.41583616
entropy T*S EENTRO = 0.04034584
eigenvalues EBANDS = -2153.91058756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52307013 eV
energy without entropy = -383.56341597 energy(sigma->0) = -383.53651874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.3140288E-03 (-0.2033748E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1487069 magnetization
Broyden mixing:
rms(total) = 0.59939E-03 rms(broyden)= 0.59644E-03
rms(prec ) = 0.66123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
8.2084 4.3945 2.4969 2.4969 1.5432 1.5432 1.1940 1.1940 1.3023 1.3023
1.0942 1.0942 0.8700 0.8700 1.0053 0.8991 0.8991 0.7803 0.7803 0.3714
0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.81560837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17639591
PAW double counting = 18944.57453838 -18800.10322528
entropy T*S EENTRO = 0.04040876
eigenvalues EBANDS = -2153.91149349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52338416 eV
energy without entropy = -383.56379292 energy(sigma->0) = -383.53685375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1302755E-03 (-0.4465117E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1487144 magnetization
Broyden mixing:
rms(total) = 0.34000E-03 rms(broyden)= 0.33852E-03
rms(prec ) = 0.40242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7073
8.4756 5.0867 2.6234 2.6234 1.7044 1.7044 1.4277 1.4277 1.1832 1.1832
0.3714 0.3714 1.1721 0.8859 0.8859 1.0322 1.0322 0.9633 0.9633 0.8065
0.8065 0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.82149954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17628256
PAW double counting = 18944.10450480 -18799.63324204
entropy T*S EENTRO = 0.04040918
eigenvalues EBANDS = -2153.90556933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52351443 eV
energy without entropy = -383.56392361 energy(sigma->0) = -383.53698416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1788856E-03 (-0.8993903E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1486734 magnetization
Broyden mixing:
rms(total) = 0.18210E-03 rms(broyden)= 0.18173E-03
rms(prec ) = 0.22711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
8.6210 5.3525 2.8683 2.5341 1.3631 1.3631 1.5345 1.5345 1.1589 1.1589
1.4553 1.1659 1.1659 0.3714 0.3714 1.0194 1.0194 0.8775 0.8775 0.9061
0.9061 0.7915 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.82555791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17629606
PAW double counting = 18943.90319428 -18799.43203824
entropy T*S EENTRO = 0.04040248
eigenvalues EBANDS = -2153.90158993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52369332 eV
energy without entropy = -383.56409580 energy(sigma->0) = -383.53716081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7037814E-04 (-0.2432960E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1486737 magnetization
Broyden mixing:
rms(total) = 0.17703E-03 rms(broyden)= 0.17677E-03
rms(prec ) = 0.21268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7390
8.6958 5.6868 3.0948 2.5035 1.8558 1.7485 1.7485 1.3804 1.3804 1.1806
1.1806 1.2142 1.2142 0.3714 0.3714 0.8839 0.8839 1.0185 1.0185 0.9265
0.9265 0.8497 0.8015 0.8015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.82514205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17626902
PAW double counting = 18943.80899700 -18799.33781528
entropy T*S EENTRO = 0.04039579
eigenvalues EBANDS = -2153.90206812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52376370 eV
energy without entropy = -383.56415949 energy(sigma->0) = -383.53722896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5373737E-04 (-0.2527468E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1486899 magnetization
Broyden mixing:
rms(total) = 0.17654E-03 rms(broyden)= 0.17556E-03
rms(prec ) = 0.19773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7248
8.8283 5.7237 3.3314 2.4556 2.1315 1.3240 1.3240 1.1673 1.1673 1.4575
1.4575 1.4333 1.4333 0.3714 0.3714 1.0456 1.0456 0.8738 0.8738 1.0000
0.9295 0.9295 0.8143 0.8143 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.82041355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17623357
PAW double counting = 18943.75274670 -18799.28156514
entropy T*S EENTRO = 0.04040552
eigenvalues EBANDS = -2153.90682448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52381743 eV
energy without entropy = -383.56422296 energy(sigma->0) = -383.53728594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1435022E-04 (-0.6831034E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1486906 magnetization
Broyden mixing:
rms(total) = 0.69146E-04 rms(broyden)= 0.68887E-04
rms(prec ) = 0.82771E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7723
8.8680 5.9829 3.5055 2.5574 2.5574 2.1560 1.3363 1.3363 1.5366 1.5366
1.1880 1.1880 0.3714 0.3714 1.1953 1.1953 1.0556 1.0556 0.8799 0.8799
0.9584 0.9584 0.9656 0.8158 0.8158 0.8133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.82260763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17627233
PAW double counting = 18943.64591540 -18799.17474136
entropy T*S EENTRO = 0.04039472
eigenvalues EBANDS = -2153.90466518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52383178 eV
energy without entropy = -383.56422650 energy(sigma->0) = -383.53729669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1925417E-04 (-0.1207995E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1486743 magnetization
Broyden mixing:
rms(total) = 0.12375E-03 rms(broyden)= 0.12369E-03
rms(prec ) = 0.12984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7620
8.9553 6.3132 4.2156 2.7309 2.3765 1.6457 1.6457 1.3155 1.3155 1.5368
1.1611 1.1611 1.2280 1.2280 0.3714 0.3714 1.0149 1.0149 0.8822 0.8822
0.9849 0.9849 0.8948 0.8948 0.8125 0.8125 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.82142126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17630757
PAW double counting = 18943.62118647 -18799.15004374
entropy T*S EENTRO = 0.04038816
eigenvalues EBANDS = -2153.90586817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52385104 eV
energy without entropy = -383.56423920 energy(sigma->0) = -383.53731376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2530984E-05 (-0.2544216E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1486743 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.27389434
-Hartree energ DENC = -21189.81923318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17624383
PAW double counting = 18943.62038840 -18799.14922085
entropy T*S EENTRO = 0.04038657
eigenvalues EBANDS = -2153.90801828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52385357 eV
energy without entropy = -383.56424014 energy(sigma->0) = -383.53731576
--------------------------------------------------------------------------------------------------------
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 -57.6041 2 -57.5239 3 -57.9009 4 -57.7053 5 -57.6092
6 -58.0365 7 -93.1706 8 -93.4619 9 -93.2933 10 -93.0089
11 -92.9613 12 -93.2395 13 -93.6027 14 -93.2842 15 -93.0258
16 -93.1639 17 -79.4724 18 -79.9149 19 -80.4003 20 -80.1540
21 -79.5659 22 -79.9244 23 -80.5195 24 -80.2919 25 -72.1760
26 -72.3532 27 -72.4989 28 -72.1423 29 -72.6249 30 -72.4005
31 -41.7099 32 -41.6316 33 -43.5286 34 -41.3377 35 -41.2837
36 -41.3686 37 -41.7089 38 -41.7526 39 -41.6865 40 -44.7502
41 -44.5760 42 -40.0497 43 -39.9508 44 -40.0118 45 -40.0049
46 -39.9146 47 -39.9935 48 -43.0618 49 -43.0771 50 -43.1939
51 -43.2072 52 -41.8350 53 -41.7382 54 -43.6418 55 -41.4601
56 -41.3993 57 -41.4664 58 -41.8202 59 -41.8729 60 -41.8074
61 -44.8277 62 -44.7268 63 -40.0640 64 -40.0027 65 -40.0998
66 -40.0731 67 -40.1307 68 -40.1420 69 -43.3476 70 -43.3289
71 -43.1047 72 -43.1168
E-fermi : -5.3482 XC(G=0): -1.0391 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0771 2.00000
2 -24.9129 2.00000
3 -24.5116 2.00000
4 -24.4086 2.00000
5 -24.2658 2.00000
6 -24.2046 2.00000
7 -23.7398 2.00000
8 -23.6803 2.00000
9 -20.8215 2.00000
10 -20.6838 2.00000
11 -20.5468 2.00000
12 -20.4976 2.00000
13 -19.7899 2.00000
14 -19.7355 2.00000
15 -17.3361 2.00000
16 -17.2299 2.00000
17 -16.8478 2.00000
18 -16.7340 2.00000
19 -16.4374 2.00000
20 -16.3446 2.00000
21 -13.7462 2.00000
22 -13.7314 2.00000
23 -13.4660 2.00000
24 -13.3258 2.00000
25 -13.0143 2.00000
26 -12.9722 2.00000
27 -12.5496 2.00000
28 -12.4122 2.00000
29 -12.4050 2.00000
30 -12.3330 2.00000
31 -11.8267 2.00000
32 -11.7585 2.00000
33 -11.7322 2.00000
34 -11.6074 2.00000
35 -11.5172 2.00000
36 -11.4688 2.00000
37 -10.7221 2.00000
38 -10.6361 2.00000
39 -10.3245 2.00000
40 -10.2399 2.00000
41 -10.0509 2.00000
42 -9.9879 2.00000
43 -9.8877 2.00000
44 -9.8193 2.00000
45 -9.8046 2.00000
46 -9.7898 2.00000
47 -9.7160 2.00000
48 -9.6390 2.00000
49 -9.5418 2.00000
50 -9.5008 2.00000
51 -9.3815 2.00000
52 -9.3412 2.00000
53 -9.2640 2.00000
54 -9.1800 2.00000
55 -9.1659 2.00000
56 -9.1083 2.00000
57 -8.8471 2.00000
58 -8.8091 2.00000
59 -8.7550 2.00000
60 -8.6992 2.00000
61 -8.6378 2.00000
62 -8.4848 2.00000
63 -8.3204 2.00000
64 -8.2570 2.00000
65 -8.2239 2.00000
66 -8.1461 2.00000
67 -8.0332 2.00000
68 -8.0152 2.00000
69 -7.8608 2.00000
70 -7.7863 2.00000
71 -7.7352 2.00000
72 -7.5635 2.00000
73 -7.4853 2.00000
74 -7.4041 2.00000
75 -7.3302 2.00000
76 -7.2561 2.00000
77 -7.2052 2.00000
78 -7.1343 2.00000
79 -7.0749 2.00000
80 -7.0207 2.00000
81 -6.8798 2.00000
82 -6.8424 2.00000
83 -6.7269 2.00000
84 -6.6565 2.00000
85 -6.2646 2.00000
86 -6.2589 2.00000
87 -6.0426 2.00001
88 -6.0281 2.00002
89 -5.8022 2.00607
90 -5.5753 2.06816
91 -5.5312 2.02793
92 -5.4821 1.89780
93 -0.9405 -0.00000
94 -0.7231 -0.00000
95 -0.5482 -0.00000
96 -0.4693 -0.00000
97 -0.2934 -0.00000
98 -0.2790 -0.00000
99 -0.1153 -0.00000
100 -0.0426 -0.00000
101 0.0388 0.00000
102 0.1934 0.00000
103 0.2161 0.00000
104 0.2418 0.00000
105 0.2903 0.00000
106 0.3499 0.00000
107 0.4084 0.00000
108 0.4260 0.00000
109 0.4755 0.00000
110 0.4881 0.00000
111 0.5283 0.00000
112 0.5776 0.00000
113 0.6088 0.00000
114 0.6630 0.00000
115 0.7085 0.00000
116 0.7131 0.00000
117 0.7432 0.00000
118 0.7734 0.00000
119 0.8187 0.00000
120 0.8361 0.00000
121 0.8514 0.00000
122 0.8824 0.00000
123 0.9156 0.00000
124 0.9255 0.00000
125 0.9960 0.00000
126 1.0165 0.00000
127 1.0606 0.00000
128 1.0678 0.00000
129 1.0899 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.117 0.086 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3057.89844 5548.56194 6246.80113 1030.90056 1064.14781 -901.97802
Hartree 5134.09390 7573.84415 8481.86929 802.99846 900.24296 -860.25970
E(xc) -724.08960 -723.61383 -724.11660 0.69941 0.40844 0.00814
Local -10172.69940-15084.94306-16733.18343 -1791.27207 -1951.17423 1774.72156
n-local -63.44504 -63.57773 -66.42172 0.33317 0.45504 1.17194
augment 10.05988 9.30827 11.91423 -2.14391 -0.59574 -0.50149
Kinetic 2734.36774 2716.87780 2758.92327 -41.74174 -13.36200 -13.02626
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0513432 -10.7797073 -11.4510684 -0.2261069 0.1222790 0.1361720
in kB -1.9673568 -1.9190003 -2.0385158 -0.0402515 0.0217681 0.0242413
external PRESSURE = -1.9749576 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.896E+02 -.164E+02 0.116E+03 -.882E+02 0.162E+02 -.113E+03 -.136E+01 0.203E+00 -.339E+01 0.177E-03 0.367E-04 -.151E-04
-.254E+02 0.126E+03 -.783E+02 0.237E+02 -.123E+03 0.775E+02 0.173E+01 -.246E+01 0.785E+00 0.186E-03 0.164E-04 0.646E-04
-.441E+02 0.819E+01 0.437E+02 0.418E+02 -.636E+01 -.433E+02 0.225E+01 -.181E+01 -.399E+00 0.136E-03 0.842E-04 -.890E-05
-.652E+02 -.795E+01 0.123E+03 0.641E+02 0.646E+01 -.120E+03 0.113E+01 0.148E+01 -.325E+01 0.361E-05 0.856E-04 0.355E-04
0.825E+02 0.448E+02 -.658E+02 -.795E+02 -.450E+02 0.650E+02 -.302E+01 0.123E+00 0.841E+00 0.613E-04 0.683E-04 0.588E-04
0.118E+03 0.896E+02 0.727E+02 -.115E+03 -.894E+02 -.719E+02 -.294E+01 -.224E+00 -.834E+00 0.998E-04 0.762E-04 0.728E-04
0.121E+02 0.210E+02 -.246E+01 -.852E+01 -.212E+02 0.243E+01 -.361E+01 0.190E+00 0.380E-01 -.769E-04 -.360E-04 -.485E-05
0.690E+01 -.265E+02 0.582E+02 -.625E+01 0.231E+02 -.591E+02 -.646E+00 0.342E+01 0.854E+00 0.191E-03 -.566E-04 -.254E-05
0.175E+03 -.127E+03 -.124E+02 -.177E+03 0.129E+03 0.130E+02 0.236E+01 -.204E+01 -.621E+00 0.459E-03 0.181E-03 -.144E-03
0.917E+02 0.758E+02 -.134E+03 -.921E+02 -.767E+02 0.137E+03 0.402E+00 0.886E+00 -.221E+01 0.118E-03 -.105E-03 0.148E-03
0.629E+02 0.183E+03 -.163E+02 -.624E+02 -.186E+03 0.156E+02 -.562E+00 0.235E+01 0.690E+00 0.127E-03 -.137E-03 -.102E-04
-.447E+00 0.371E+02 0.702E+01 -.189E+01 -.395E+02 -.723E+01 0.233E+01 0.242E+01 0.217E+00 0.138E-03 0.280E-03 0.106E-03
0.131E+02 0.521E+02 0.767E+02 -.156E+02 -.501E+02 -.777E+02 0.247E+01 -.199E+01 0.969E+00 -.334E-04 0.148E-03 0.153E-03
-.231E+03 0.125E+02 -.191E+02 0.234E+03 -.125E+02 0.199E+02 -.333E+01 0.533E-01 -.860E+00 -.260E-03 0.195E-03 -.330E-04
-.154E+02 -.748E+02 -.133E+03 0.145E+02 0.752E+02 0.135E+03 0.915E+00 -.461E+00 -.232E+01 0.163E-03 -.419E-06 -.236E-03
-.108E+02 -.177E+03 0.180E+02 0.101E+02 0.178E+03 -.189E+02 0.743E+00 -.154E+01 0.929E+00 0.560E-04 -.116E-03 0.172E-03
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.250E+02 0.157E+01 -.286E+02 0.270E-03 0.130E-04 0.857E-04
0.145E+03 -.334E+01 0.478E+02 -.145E+03 -.669E+01 -.588E+02 -.988E+00 0.100E+02 0.110E+02 0.465E-03 0.103E-03 -.147E-03
-.103E+02 -.252E+03 -.162E+03 -.188E+02 0.244E+03 0.179E+03 0.292E+02 0.793E+01 -.173E+02 0.305E-03 -.304E-04 -.714E-04
0.809E+02 -.234E+03 0.241E+03 -.116E+03 0.246E+03 -.248E+03 0.355E+02 -.119E+02 0.715E+01 0.301E-03 -.154E-03 0.891E-04
-.223E+03 0.143E+03 -.254E+03 0.241E+03 -.126E+03 0.284E+03 -.181E+02 -.173E+02 -.291E+02 0.335E-04 0.111E-03 0.212E-03
-.930E+02 -.568E+02 0.223E+02 0.806E+02 0.678E+02 -.287E+02 0.124E+02 -.111E+02 0.638E+01 -.617E-05 0.431E-03 0.221E-04
-.954E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.469E+01 -.245E+02 -.251E+02 -.516E-04 0.581E-04 0.104E-03
-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.334E+02 0.102E+02 -.142E+02 -.213E-03 0.152E-03 0.593E-04
0.130E+03 0.633E+02 -.543E+02 -.129E+03 -.649E+02 0.549E+02 -.260E+00 0.159E+01 -.636E+00 0.251E-03 -.290E-04 0.189E-04
0.103E+03 0.133E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.241E+01 0.155E+02 -.252E+01 0.813E-04 -.268E-04 -.176E-03
0.208E+03 -.305E+02 -.702E+02 -.208E+03 0.209E+02 0.796E+02 -.262E+00 0.965E+01 -.939E+01 -.168E-03 0.115E-03 -.457E-04
-.110E+03 -.962E+02 -.414E+02 0.111E+03 0.970E+02 0.415E+02 -.614E+00 -.795E+00 -.960E-01 0.872E-04 0.134E-03 -.514E-04
-.836E+02 -.128E+03 0.178E+03 0.760E+02 0.141E+03 -.177E+03 0.760E+01 -.131E+02 -.505E+00 -.344E-04 0.752E-05 0.170E-03
-.173E+03 -.930E+02 -.126E+03 0.163E+03 0.970E+02 0.137E+03 0.102E+02 -.397E+01 -.111E+02 -.298E-03 -.539E-04 -.155E-03
0.201E+02 0.432E+02 0.690E+02 -.202E+02 -.470E+02 -.726E+02 0.112E+00 0.384E+01 0.361E+01 0.450E-04 0.727E-06 -.190E-04
0.655E+02 -.537E+02 0.447E+02 -.692E+02 0.572E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.350E-04 0.827E-05 -.328E-05
-.388E+02 -.851E+02 -.287E+02 0.446E+02 0.905E+02 0.273E+02 -.579E+01 -.540E+01 0.144E+01 0.462E-04 0.501E-05 0.979E-05
0.268E+01 0.718E+02 0.267E+02 -.316E+01 -.759E+02 -.302E+02 0.484E+00 0.404E+01 0.350E+01 0.463E-04 -.224E-05 0.734E-05
0.126E+02 0.438E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.185E+01 0.179E+01 -.474E+01 0.475E-04 -.509E-05 0.383E-04
-.529E+02 0.152E+02 -.309E+02 0.581E+02 -.142E+02 0.315E+02 -.522E+01 -.102E+01 -.651E+00 0.556E-04 0.629E-05 0.230E-04
-.508E+02 -.346E+02 0.774E+01 0.555E+02 0.372E+02 -.776E+01 -.470E+01 -.260E+01 0.180E-01 0.404E-04 0.183E-04 -.288E-05
0.113E+01 0.327E+02 0.653E+02 -.132E+01 -.357E+02 -.697E+02 0.183E+00 0.301E+01 0.443E+01 0.305E-04 0.188E-04 -.126E-04
-.798E+01 0.335E+02 -.424E+02 0.813E+01 -.368E+02 0.467E+02 -.170E+00 0.337E+01 -.425E+01 0.343E-04 0.193E-04 0.561E-05
-.727E+02 -.916E+02 -.358E+02 0.791E+02 0.967E+02 0.373E+02 -.637E+01 -.509E+01 -.149E+01 0.876E-04 0.225E-04 0.522E-05
-.728E+02 -.477E+02 0.713E+02 0.799E+02 0.493E+02 -.752E+02 -.716E+01 -.159E+01 0.385E+01 0.983E-04 -.194E-04 -.100E-04
0.299E+02 -.470E+02 -.378E+02 -.302E+02 0.490E+02 0.403E+02 0.308E+00 -.192E+01 -.241E+01 0.468E-04 0.496E-04 0.152E-04
0.520E+02 -.357E+02 0.375E+02 -.535E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 0.125E-04 0.373E-04 -.338E-04
0.324E+02 0.506E+02 -.233E+02 -.332E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.286E+00 0.145E-04 -.426E-04 0.158E-04
0.231E+01 -.339E+01 -.554E+02 -.873E+00 0.438E+01 0.580E+02 -.144E+01 -.992E+00 -.255E+01 0.639E-04 0.137E-05 0.567E-04
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.905E+00 -.779E+00 0.615E-04 -.210E-04 0.163E-04
0.396E+02 0.564E+02 -.510E+01 -.417E+02 -.587E+02 0.573E+01 0.205E+01 0.225E+01 -.630E+00 0.634E-05 -.356E-04 -.527E-05
-.349E+02 -.111E+02 0.611E+02 0.405E+02 0.144E+02 -.641E+02 -.564E+01 -.332E+01 0.298E+01 0.709E-04 0.333E-04 -.420E-04
0.835E+02 0.941E+00 0.623E+02 -.895E+02 0.488E+00 -.659E+02 0.602E+01 -.143E+01 0.363E+01 -.427E-04 0.114E-04 -.506E-04
0.335E+02 -.777E+02 -.369E+02 -.336E+02 0.845E+02 0.395E+02 0.609E-01 -.674E+01 -.261E+01 -.246E-04 0.108E-03 0.233E-04
0.835E+02 0.407E+01 0.469E+02 -.883E+02 -.495E+01 -.521E+02 0.486E+01 0.883E+00 0.524E+01 -.980E-04 0.117E-04 -.829E-04
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.709E+02 0.273E+01 -.305E+01 0.328E+01 0.163E-05 0.324E-04 0.669E-05
-.829E+02 -.478E+01 0.438E+02 0.880E+02 0.530E+01 -.453E+02 -.507E+01 -.513E+00 0.144E+01 -.104E-04 0.304E-04 0.186E-04
-.312E+02 0.101E+03 -.195E+02 0.309E+02 -.109E+03 0.175E+02 0.300E+00 0.781E+01 0.200E+01 0.372E-05 0.550E-04 0.449E-04
0.392E+02 -.174E+02 0.300E+02 -.420E+02 0.207E+02 -.332E+02 0.282E+01 -.325E+01 0.327E+01 0.233E-04 0.207E-04 0.735E-05
0.135E+02 -.898E+01 -.741E+02 -.137E+02 0.111E+02 0.790E+02 0.215E+00 -.213E+01 -.493E+01 0.174E-04 0.129E-04 0.163E-04
0.452E+02 0.615E+02 -.201E+02 -.477E+02 -.662E+02 0.204E+02 0.250E+01 0.473E+01 -.226E+00 0.156E-04 0.914E-05 0.219E-04
0.372E+02 0.758E+02 0.158E+02 -.386E+02 -.809E+02 -.162E+02 0.141E+01 0.518E+01 0.339E+00 0.118E-04 -.326E-04 0.125E-04
0.362E+02 -.760E+01 0.678E+02 -.377E+02 0.993E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 0.405E-05 0.502E-04 -.387E-04
0.582E+02 0.319E+01 -.240E+02 -.612E+02 -.970E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 -.108E-04 0.449E-04 0.597E-04
-.218E+02 0.126E+03 -.136E+02 0.227E+02 -.135E+03 0.135E+02 -.799E+00 0.825E+01 0.961E-01 -.104E-05 -.151E-04 0.274E-04
0.161E+02 0.302E+02 0.111E+03 -.193E+02 -.311E+02 -.119E+03 0.317E+01 0.831E+00 0.763E+01 -.677E-04 0.633E-05 -.110E-03
-.567E+02 0.215E+02 -.398E+02 0.581E+02 -.227E+02 0.423E+02 -.137E+01 0.125E+01 -.249E+01 -.268E-04 0.454E-04 -.231E-04
-.693E+02 0.203E+01 0.334E+02 0.713E+02 -.205E+01 -.358E+02 -.197E+01 0.142E-01 0.237E+01 -.401E-04 0.455E-04 0.226E-04
0.114E+02 -.513E+02 -.263E+02 -.131E+02 0.538E+02 0.266E+02 0.169E+01 -.255E+01 -.262E+00 0.294E-04 -.500E-04 -.461E-04
0.157E+01 0.143E+02 -.519E+02 -.262E+01 -.165E+02 0.539E+02 0.104E+01 0.220E+01 -.194E+01 0.179E-04 0.338E-04 -.580E-04
0.251E+02 -.339E+02 0.141E+01 -.281E+02 0.339E+02 -.117E+01 0.298E+01 0.673E-02 -.234E+00 0.495E-04 -.936E-05 0.281E-06
-.229E+02 -.643E+02 0.782E+00 0.240E+02 0.672E+02 -.254E+00 -.102E+01 -.285E+01 -.532E+00 -.115E-04 -.683E-04 0.132E-05
0.198E+02 0.329E+02 0.662E+02 -.234E+02 -.383E+02 -.696E+02 0.358E+01 0.535E+01 0.329E+01 -.340E-04 -.341E-04 0.411E-05
-.892E+02 -.250E+02 0.536E+02 0.960E+02 0.257E+02 -.562E+02 -.670E+01 -.630E+00 0.266E+01 0.313E-04 -.349E-06 0.188E-04
-.782E+02 0.418E+02 -.375E+02 0.826E+02 -.470E+02 0.395E+02 -.448E+01 0.522E+01 -.195E+01 -.141E-03 0.999E-04 -.792E-04
-.672E+02 -.724E+02 0.139E+02 0.707E+02 0.779E+02 -.167E+02 -.355E+01 -.552E+01 0.280E+01 -.127E-03 -.141E-03 0.221E-04
-----------------------------------------------------------------------------------------------
-.427E+02 0.214E+02 0.930E+02 -.185E-12 -.114E-12 0.288E-12 0.427E+02 -.215E+02 -.929E+02 0.298E-02 0.191E-02 0.354E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64400 10.90805 6.33693 -0.004416 0.007621 -0.003273
11.02246 8.72807 8.53352 -0.000843 -0.005839 0.001613
13.76783 10.60802 6.17734 -0.012962 0.013693 0.002680
17.61598 6.74662 4.64119 0.003907 -0.012371 -0.000352
15.70031 7.57946 6.94778 -0.003572 -0.011494 0.003634
15.30965 4.75207 4.01959 -0.001351 -0.002622 0.002250
10.07207 10.24601 8.00224 0.006821 0.011084 0.005401
12.29680 11.75702 6.27258 0.004219 0.013988 0.001170
6.91463 9.91818 8.34179 0.030372 -0.001119 -0.011419
5.24558 8.25940 10.19207 0.004165 0.001841 0.004758
6.79336 6.94435 7.85372 -0.005791 -0.008796 -0.000542
17.47602 7.41226 6.39725 -0.010751 0.011935 0.007648
17.13612 4.96523 4.37328 0.007472 0.000705 -0.005267
19.46181 9.81250 6.90185 0.007805 0.027274 -0.017038
19.19122 11.98972 8.96371 0.027662 0.012480 -0.017031
18.27857 12.50791 6.12289 -0.014294 0.003052 0.024977
10.17188 11.45130 9.13128 -0.005643 -0.007019 -0.000035
8.48601 9.80490 7.88240 -0.032388 -0.002473 0.006018
12.34900 12.63952 7.70211 -0.009692 0.011573 -0.007408
12.30829 12.77615 4.95624 -0.014350 0.018449 0.013255
18.33703 6.43367 7.41707 0.028676 -0.013221 -0.007899
18.15002 8.91690 6.47081 -0.009084 -0.021162 0.005337
17.59452 4.19105 5.78659 0.002899 -0.000659 -0.000408
18.02689 4.22754 3.17366 0.001987 0.000561 -0.009232
6.32583 8.34462 8.81356 -0.003634 0.004595 -0.003747
6.83058 7.18952 6.14906 -0.005790 0.000138 -0.000134
3.81941 9.22498 10.08555 -0.001132 -0.000762 -0.001336
18.99561 11.43439 7.30720 -0.000605 0.004927 -0.006975
18.61488 12.11736 4.47971 -0.039860 0.021953 0.030575
20.77466 12.38804 9.51296 0.056590 0.008508 -0.007951
10.63175 10.09953 5.58622 0.004580 0.002889 -0.001476
9.89512 11.64994 6.00643 -0.015611 -0.003258 -0.000078
10.88398 12.09549 8.93485 0.000951 -0.002051 -0.001879
10.92228 7.90795 7.80652 0.000815 -0.006035 -0.001767
10.64243 8.36692 9.50111 0.000519 -0.000187 0.002565
12.09363 8.94795 8.65737 0.004970 -0.000125 0.000061
14.72373 11.15575 6.16901 0.000922 0.018258 -0.006178
13.72440 9.99250 5.26553 -0.005802 0.007190 -0.008025
13.79172 9.92824 7.04057 -0.013394 0.004299 0.009943
13.10635 13.22672 7.85379 -0.003621 0.006083 0.001593
13.16092 12.94554 4.52636 -0.003491 0.006876 -0.001975
6.74301 10.83281 9.51096 0.000378 -0.001187 -0.000622
6.15097 10.45157 7.17586 0.000752 -0.002781 -0.002259
4.86017 6.82535 10.31493 0.001075 -0.003409 0.005078
5.93749 8.74752 11.42012 0.000241 0.001675 -0.006195
8.17151 6.51162 8.22733 -0.001249 -0.002200 -0.001634
5.79908 5.87651 8.15948 0.003003 0.002532 -0.001344
7.62302 7.67254 5.73192 -0.002185 -0.002405 0.001126
5.97615 7.40696 5.64069 0.001863 -0.000908 0.001502
3.81496 10.17772 10.43984 0.002258 0.000663 -0.000932
3.14025 9.10652 9.33786 0.002849 -0.000807 0.003910
17.03257 7.38154 3.95226 0.003244 0.004247 0.007462
18.67550 6.84889 4.34710 0.007657 -0.000574 -0.008607
18.28529 5.49135 7.15432 0.012852 -0.010410 0.005798
15.13233 8.23568 6.27401 0.001398 -0.014621 -0.009573
15.65892 8.01686 7.95752 0.003729 -0.020903 -0.011095
15.19297 6.60314 6.98336 0.024535 -0.006818 0.011046
15.03124 3.68946 3.94998 0.004867 -0.003022 0.003214
15.03083 5.23431 3.06898 -0.002622 0.001733 0.002848
14.69680 5.20850 4.81130 -0.001479 0.000130 0.004654
17.67771 3.22436 5.75215 0.006114 0.005448 -0.003689
17.63088 4.14469 2.29288 -0.000248 0.003627 0.004904
20.12295 9.23920 8.11085 0.004521 -0.007419 0.009230
20.41280 9.80642 5.75080 -0.005309 -0.002772 0.007460
18.36554 13.22959 9.05949 -0.011250 0.019100 -0.002134
18.70044 10.92900 9.88433 -0.009756 -0.026501 0.023124
16.78510 12.49495 6.23535 0.015719 0.002242 0.000048
18.78917 13.88570 6.38977 -0.002760 -0.012486 -0.004743
18.11953 11.35593 4.02534 -0.041792 -0.044023 -0.033171
19.55923 12.19396 4.11366 0.075410 0.003332 -0.024977
21.41613 11.64073 9.77503 -0.037428 0.049807 -0.016533
21.28506 13.16782 9.10010 -0.033648 -0.052068 0.034052
-----------------------------------------------------------------------------------
total drift: -0.019420 -0.036453 0.024848
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5238535692 eV
energy without entropy= -383.5642401417 energy(sigma->0) = -383.53731576
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.506 0.017 2.196
4 0.672 1.492 0.013 2.177
5 0.672 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.961 0.317 1.950
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.239 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 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 2.239 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 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 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 0.166
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 314.004
User time (sec): 309.685
System time (sec): 4.319
Elapsed time (sec): 314.081
Maximum memory used (kb): 2875240.
Average memory used (kb): N/A
Minor page faults: 257764
Major page faults: 0
Voluntary context switches: 3647