iterations/neb0_image06_iter4_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:18:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.536 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.371 0.427 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.463 0.521 0.413- 39 1.10 37 1.10 38 1.11 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.389 0.462- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.414 0.578 0.419- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.568 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.607 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.74 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.630 0.581 0.486- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.297- 69 1.02 70 1.02 16 1.73
30 0.689 0.629 0.633- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.11
33 0.366 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.495 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.11
39 0.464 0.486 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.422 0.418- 5 1.09
56 0.518 0.411 0.530- 5 1.10
57 0.503 0.340 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.609 0.671 0.604- 15 1.50
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358492670 0.535793920 0.422974710
0.371084630 0.426821980 0.569415990
0.462585400 0.520727720 0.412551710
0.583482530 0.346885290 0.308904660
0.519578150 0.388867900 0.462361230
0.506630910 0.247184220 0.267346320
0.339400400 0.502786690 0.534026590
0.413691140 0.578018170 0.418736160
0.234178960 0.486371540 0.556702040
0.178511880 0.403361620 0.679958170
0.230138550 0.337702970 0.524176290
0.578665550 0.380307010 0.425982980
0.567530270 0.257772020 0.290972280
0.645103120 0.500268070 0.459648300
0.636056030 0.609064630 0.597154010
0.605676680 0.635083210 0.407671580
0.342694290 0.563045640 0.609272280
0.286550240 0.480791500 0.526078000
0.415325900 0.622305890 0.513871690
0.414023440 0.628831940 0.330968300
0.607357900 0.331363440 0.493899540
0.601361010 0.455534980 0.430881210
0.582795240 0.219147710 0.385255400
0.597245060 0.220807050 0.211114180
0.214549630 0.407700190 0.588124100
0.231367590 0.350026620 0.410569210
0.131001040 0.451666040 0.672801260
0.629511550 0.581395020 0.486297100
0.616724030 0.615933990 0.297478210
0.688774170 0.628743240 0.633097760
0.358030620 0.495358150 0.372929030
0.333551450 0.572955650 0.400965890
0.366473010 0.595200760 0.596227460
0.367755530 0.385823690 0.520917170
0.358404630 0.408764780 0.633916210
0.406792020 0.437798300 0.577707340
0.494564190 0.547955490 0.411760410
0.461311810 0.489796680 0.351524100
0.463622290 0.486491060 0.469817330
0.440576690 0.651643480 0.524152910
0.442388280 0.637620790 0.302232760
0.228409260 0.532063850 0.634699790
0.208672710 0.512965190 0.478984350
0.165620080 0.331639490 0.688108350
0.201546150 0.427683520 0.761874910
0.276075650 0.315991810 0.549091960
0.197014980 0.284265460 0.544466540
0.257797620 0.374052220 0.382633530
0.202893180 0.360717470 0.376571010
0.130806050 0.499261460 0.696566910
0.108329160 0.445737620 0.623024360
0.564063570 0.378635760 0.262945710
0.618809680 0.352011930 0.289310060
0.605780680 0.284230730 0.476425600
0.500608720 0.421596470 0.418129970
0.518242240 0.410603170 0.530028460
0.502688080 0.340166960 0.464924370
0.497293590 0.194069030 0.262702970
0.497393830 0.271348730 0.203983760
0.486208780 0.270093290 0.320089980
0.585476250 0.170800570 0.383016340
0.584037310 0.216772750 0.152377160
0.667084770 0.471513000 0.540187380
0.676805950 0.499902950 0.382905650
0.608539740 0.671198660 0.603709130
0.619689410 0.556019920 0.658918720
0.555959780 0.634146190 0.415288300
0.622628080 0.703827420 0.425787610
0.600414350 0.577243840 0.267992620
0.648395260 0.619327470 0.273720960
0.710201280 0.591643750 0.651121080
0.705787330 0.667876600 0.606056890
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)
0.35849267 0.53579392 0.42297471
0.37108463 0.42682198 0.56941599
0.46258540 0.52072772 0.41255171
0.58348253 0.34688529 0.30890466
0.51957815 0.38886790 0.46236123
0.50663091 0.24718422 0.26734632
0.33940040 0.50278669 0.53402659
0.41369114 0.57801817 0.41873616
0.23417896 0.48637154 0.55670204
0.17851188 0.40336162 0.67995817
0.23013855 0.33770297 0.52417629
0.57866555 0.38030701 0.42598298
0.56753027 0.25777202 0.29097228
0.64510312 0.50026807 0.45964830
0.63605603 0.60906463 0.59715401
0.60567668 0.63508321 0.40767158
0.34269429 0.56304564 0.60927228
0.28655024 0.48079150 0.52607800
0.41532590 0.62230589 0.51387169
0.41402344 0.62883194 0.33096830
0.60735790 0.33136344 0.49389954
0.60136101 0.45553498 0.43088121
0.58279524 0.21914771 0.38525540
0.59724506 0.22080705 0.21111418
0.21454963 0.40770019 0.58812410
0.23136759 0.35002662 0.41056921
0.13100104 0.45166604 0.67280126
0.62951155 0.58139502 0.48629710
0.61672403 0.61593399 0.29747821
0.68877417 0.62874324 0.63309776
0.35803062 0.49535815 0.37292903
0.33355145 0.57295565 0.40096589
0.36647301 0.59520076 0.59622746
0.36775553 0.38582369 0.52091717
0.35840463 0.40876478 0.63391621
0.40679202 0.43779830 0.57770734
0.49456419 0.54795549 0.41176041
0.46131181 0.48979668 0.35152410
0.46362229 0.48649106 0.46981733
0.44057669 0.65164348 0.52415291
0.44238828 0.63762079 0.30223276
0.22840926 0.53206385 0.63469979
0.20867271 0.51296519 0.47898435
0.16562008 0.33163949 0.68810835
0.20154615 0.42768352 0.76187491
0.27607565 0.31599181 0.54909196
0.19701498 0.28426546 0.54446654
0.25779762 0.37405222 0.38263353
0.20289318 0.36071747 0.37657101
0.13080605 0.49926146 0.69656691
0.10832916 0.44573762 0.62302436
0.56406357 0.37863576 0.26294571
0.61880968 0.35201193 0.28931006
0.60578068 0.28423073 0.47642560
0.50060872 0.42159647 0.41812997
0.51824224 0.41060317 0.53002846
0.50268808 0.34016696 0.46492437
0.49729359 0.19406903 0.26270297
0.49739383 0.27134873 0.20398376
0.48620878 0.27009329 0.32008998
0.58547625 0.17080057 0.38301634
0.58403731 0.21677275 0.15237716
0.66708477 0.47151300 0.54018738
0.67680595 0.49990295 0.38290565
0.60853974 0.67119866 0.60370913
0.61968941 0.55601992 0.65891872
0.55595978 0.63414619 0.41528830
0.62262808 0.70382742 0.42578761
0.60041435 0.57724384 0.26799262
0.64839526 0.61932747 0.27372096
0.71020128 0.59164375 0.65112108
0.70578733 0.66787660 0.60605689
position of ions in cartesian coordinates (Angst):
10.75478010 10.71587840 6.34462065
11.13253890 8.53643960 8.54123985
13.87756200 10.41455440 6.18827565
17.50447590 6.93770580 4.63356990
15.58734450 7.77735800 6.93541845
15.19892730 4.94368440 4.01019480
10.18201200 10.05573380 8.01039885
12.41073420 11.56036340 6.28104240
7.02536880 9.72743080 8.35053060
5.35535640 8.06723240 10.19937255
6.90415650 6.75405940 7.86264435
17.35996650 7.60614020 6.38974470
17.02590810 5.15544040 4.36458420
19.35309360 10.00536140 6.89472450
19.08168090 12.18129260 8.95731015
18.17030040 12.70166420 6.11507370
10.28082870 11.26091280 9.13908420
8.59650720 9.61583000 7.89117000
12.45977700 12.44611780 7.70807535
12.42070320 12.57663880 4.96452450
18.22073700 6.62726880 7.40849310
18.04083030 9.11069960 6.46321815
17.48385720 4.38295420 5.77883100
17.91735180 4.41614100 3.16671270
6.43648890 8.15400380 8.82186150
6.94102770 7.00053240 6.15853815
3.93003120 9.03332080 10.09201890
18.88534650 11.62790040 7.29445650
18.50172090 12.31867980 4.46217315
20.66322510 12.57486480 9.49646640
10.74091860 9.90716300 5.59393545
10.00654350 11.45911300 6.01448835
10.99419030 11.90401520 8.94341190
11.03266590 7.71647380 7.81375755
10.75213890 8.17529560 9.50874315
12.20376060 8.75596600 8.66561010
14.83692570 10.95910980 6.17640615
13.83935430 9.79593360 5.27286150
13.90866870 9.72982120 7.04725995
13.21730070 13.03286960 7.86229365
13.27164840 12.75241580 4.53349140
6.85227780 10.64127700 9.52049685
6.26018130 10.25930380 7.18476525
4.96860240 6.63278980 10.32162525
6.04638450 8.55367040 11.42812365
8.28226950 6.31983620 8.23637940
5.91044940 5.68530920 8.16699810
7.73392860 7.48104440 5.73950295
6.08679540 7.21434940 5.64856515
3.92418150 9.98522920 10.44850365
3.24987480 8.91475240 9.34536540
16.92190710 7.57271520 3.94418565
18.56429040 7.04023860 4.33965090
18.17342040 5.68461460 7.14638400
15.01826160 8.43192940 6.27194955
15.54726720 8.21206340 7.95042690
15.08064240 6.80333920 6.97386555
14.91880770 3.88138060 3.94054455
14.92181490 5.42697460 3.05975640
14.58626340 5.40186580 4.80134970
17.56428750 3.41601140 5.74524510
17.52111930 4.33545500 2.28565740
20.01254310 9.43026000 8.10281070
20.30417850 9.99805900 5.74358475
18.25619220 13.42397320 9.05563695
18.59068230 11.12039840 9.88378080
16.67879340 12.68292380 6.22932450
18.67884240 14.07654840 6.38681415
18.01243050 11.54487680 4.01988930
19.45185780 12.38654940 4.10581440
21.30603840 11.83287500 9.76681620
21.17361990 13.35753200 9.09085335
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2395
Maximum index for augmentation-charges 4248 (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) : 0.1620700E+04 (-0.4228142E+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 = 15287.92131971
-Hartree energ DENC = -20805.09262949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97557188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02374826
eigenvalues EBANDS = -931.97774161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.70022094 eV
energy without entropy = 1620.67647268 energy(sigma->0) = 1620.69230485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319267E+04 (-0.1241006E+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 = 15287.92131971
-Hartree energ DENC = -20805.09262949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97557188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01205467
eigenvalues EBANDS = -2251.20892904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.43323059 eV
energy without entropy = 301.44528525 energy(sigma->0) = 301.43724881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6537276E+03 (-0.6486407E+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 = 15287.92131971
-Hartree energ DENC = -20805.09262949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97557188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01276279
eigenvalues EBANDS = -2904.96134001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.29436294 eV
energy without entropy = -352.30712572 energy(sigma->0) = -352.29861720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8064168E+02 (-0.8030399E+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 = 15287.92131971
-Hartree energ DENC = -20805.09262949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97557188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03038775
eigenvalues EBANDS = -2985.62064191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.93603987 eV
energy without entropy = -432.96642762 energy(sigma->0) = -432.94616912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1912649E+01 (-0.1909871E+01)
number of electron 184.0000022 magnetization
augmentation part 8.2928775 magnetization
Broyden mixing:
rms(total) = 0.42660E+01 rms(broyden)= 0.42634E+01
rms(prec ) = 0.44259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -20805.09262949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97557188
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03060582
eigenvalues EBANDS = -2987.53350932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84868921 eV
energy without entropy = -434.87929503 energy(sigma->0) = -434.85889115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4596506E+02 (-0.1502437E+02)
number of electron 184.0000018 magnetization
augmentation part 6.3959154 magnetization
Broyden mixing:
rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01
rms(prec ) = 0.21229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21231.46553338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.29028346
PAW double counting = 10130.35614618 -9984.87122361
entropy T*S EENTRO = 0.04473667
eigenvalues EBANDS = -2535.40106046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88362583 eV
energy without entropy = -388.92836250 energy(sigma->0) = -388.89853805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3480954E+01 (-0.1262249E+01)
number of electron 184.0000019 magnetization
augmentation part 6.1019243 magnetization
Broyden mixing:
rms(total) = 0.10427E+01 rms(broyden)= 0.10425E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21371.46461905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47437773
PAW double counting = 15042.03764201 -14897.27168540
entropy T*S EENTRO = 0.04686581
eigenvalues EBANDS = -2399.38827807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.40267166 eV
energy without entropy = -385.44953747 energy(sigma->0) = -385.41829359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1420469E+01 (-0.2853536E+00)
number of electron 184.0000019 magnetization
augmentation part 6.1977587 magnetization
Broyden mixing:
rms(total) = 0.43280E+00 rms(broyden)= 0.43272E+00
rms(prec ) = 0.45128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
2.2422 1.0698 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21441.87946188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44201394
PAW double counting = 17277.46268597 -17132.90986012
entropy T*S EENTRO = 0.02195269
eigenvalues EBANDS = -2331.28255812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98220221 eV
energy without entropy = -384.00415490 energy(sigma->0) = -383.98951978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5707235E+00 (-0.6454691E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1699922 magnetization
Broyden mixing:
rms(total) = 0.10447E+00 rms(broyden)= 0.10434E+00
rms(prec ) = 0.12445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
2.2958 1.0023 1.0023 1.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21520.77139549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52817809
PAW double counting = 18924.55621645 -18780.30023399
entropy T*S EENTRO = 0.03502869
eigenvalues EBANDS = -2255.62229774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41147868 eV
energy without entropy = -383.44650737 energy(sigma->0) = -383.42315491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5137714E-01 (-0.2604021E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1577460 magnetization
Broyden mixing:
rms(total) = 0.80486E-01 rms(broyden)= 0.80361E-01
rms(prec ) = 0.95736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
2.2410 1.3717 1.0239 1.0239 0.6415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21542.18223712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17932367
PAW double counting = 19037.51810508 -18893.23044441
entropy T*S EENTRO = 0.03686554
eigenvalues EBANDS = -2234.84473960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36010154 eV
energy without entropy = -383.39696708 energy(sigma->0) = -383.37239005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2431898E-01 (-0.3817718E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1556787 magnetization
Broyden mixing:
rms(total) = 0.63843E-01 rms(broyden)= 0.63790E-01
rms(prec ) = 0.78307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
2.3043 1.1013 1.1013 1.2435 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21552.77884249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36793130
PAW double counting = 19017.54110987 -18873.20633164
entropy T*S EENTRO = 0.04436229
eigenvalues EBANDS = -2224.46703720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33578256 eV
energy without entropy = -383.38014485 energy(sigma->0) = -383.35056999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2475553E-02 (-0.2152769E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1540002 magnetization
Broyden mixing:
rms(total) = 0.91641E-01 rms(broyden)= 0.91331E-01
rms(prec ) = 0.10643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
2.0548 2.0548 1.1990 1.1990 0.9783 0.5245 0.5245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21563.57233487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60048615
PAW double counting = 19038.36725661 -18894.00879803
entropy T*S EENTRO = 0.04001794
eigenvalues EBANDS = -2213.92296013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33330701 eV
energy without entropy = -383.37332495 energy(sigma->0) = -383.34664632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2040355E-01 (-0.1477359E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1549750 magnetization
Broyden mixing:
rms(total) = 0.54770E-01 rms(broyden)= 0.54369E-01
rms(prec ) = 0.64562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.4675 2.4675 1.1052 1.1052 0.9363 0.9363 0.4378 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21577.79866970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83140658
PAW double counting = 19010.16873661 -18865.75405070
entropy T*S EENTRO = 0.04416788
eigenvalues EBANDS = -2199.96751944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31290346 eV
energy without entropy = -383.35707134 energy(sigma->0) = -383.32762608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1974022E-02 (-0.9630484E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1532287 magnetization
Broyden mixing:
rms(total) = 0.61319E-01 rms(broyden)= 0.61098E-01
rms(prec ) = 0.70950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
2.8160 2.6078 1.0884 1.0884 1.0263 0.7521 0.7521 0.4673 0.4673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21588.87919016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02172872
PAW double counting = 18999.92074998 -18855.48226772
entropy T*S EENTRO = 0.04267607
eigenvalues EBANDS = -2189.09765162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31092944 eV
energy without entropy = -383.35360551 energy(sigma->0) = -383.32515479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1534559E-02 (-0.8229266E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1512527 magnetization
Broyden mixing:
rms(total) = 0.48096E-01 rms(broyden)= 0.47758E-01
rms(prec ) = 0.54398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.7363 2.6716 1.0954 1.0954 1.0352 0.7650 0.7650 0.4423 0.4423 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21598.47172383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16056516
PAW double counting = 18980.86901835 -18836.41475932
entropy T*S EENTRO = 0.04357624
eigenvalues EBANDS = -2179.66216590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31246399 eV
energy without entropy = -383.35604024 energy(sigma->0) = -383.32698941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1566335E-02 (-0.1487192E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1501983 magnetization
Broyden mixing:
rms(total) = 0.31404E-01 rms(broyden)= 0.31340E-01
rms(prec ) = 0.37416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
3.2013 2.5303 1.1896 1.1896 1.0523 1.0523 0.5957 0.5957 0.4819 0.4819
0.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21599.80257931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16859427
PAW double counting = 18978.07512941 -18833.62143925
entropy T*S EENTRO = 0.04362681
eigenvalues EBANDS = -2178.34038757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31403033 eV
energy without entropy = -383.35765714 energy(sigma->0) = -383.32857260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8439551E-02 (-0.1078268E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1498308 magnetization
Broyden mixing:
rms(total) = 0.25875E-01 rms(broyden)= 0.25798E-01
rms(prec ) = 0.30298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
3.6169 2.5605 1.8369 1.4064 1.0590 1.0590 0.8752 0.6561 0.6561 0.4601
0.4601 0.3434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21606.90260978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23758196
PAW double counting = 18966.89951309 -18822.43859421
entropy T*S EENTRO = 0.04302289
eigenvalues EBANDS = -2171.32440913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32246988 eV
energy without entropy = -383.36549277 energy(sigma->0) = -383.33681084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1430425E-01 (-0.4845847E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1490037 magnetization
Broyden mixing:
rms(total) = 0.17971E-01 rms(broyden)= 0.17919E-01
rms(prec ) = 0.20222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2974
4.3932 2.5043 2.1131 1.0928 1.0928 1.1765 1.1029 0.7874 0.6631 0.6631
0.4675 0.4675 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21615.50624909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29843074
PAW double counting = 18956.65037141 -18812.18945070
entropy T*S EENTRO = 0.04137622
eigenvalues EBANDS = -2162.79427802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33677413 eV
energy without entropy = -383.37815035 energy(sigma->0) = -383.35056620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5923366E-02 (-0.1737282E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1494063 magnetization
Broyden mixing:
rms(total) = 0.13570E-01 rms(broyden)= 0.13564E-01
rms(prec ) = 0.15152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
4.6448 2.4050 2.4050 1.1011 1.1011 1.0664 1.0664 0.8798 0.8798 0.6804
0.6804 0.4616 0.4616 0.3435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21618.98150847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31733471
PAW double counting = 18951.29477585 -18806.83033490
entropy T*S EENTRO = 0.04129192
eigenvalues EBANDS = -2159.34728191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34269750 eV
energy without entropy = -383.38398942 energy(sigma->0) = -383.35646147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5684824E-02 (-0.5648246E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1492718 magnetization
Broyden mixing:
rms(total) = 0.97859E-02 rms(broyden)= 0.97757E-02
rms(prec ) = 0.11105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
5.5456 2.5360 2.5360 1.3333 1.3333 1.0778 1.0778 1.1481 0.9777 0.6659
0.6659 0.7550 0.4637 0.4637 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21620.60656413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32180311
PAW double counting = 18954.50238593 -18810.03826188
entropy T*S EENTRO = 0.04107358
eigenvalues EBANDS = -2157.73184422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34838232 eV
energy without entropy = -383.38945590 energy(sigma->0) = -383.36207351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6666925E-02 (-0.8433776E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1492308 magnetization
Broyden mixing:
rms(total) = 0.37176E-02 rms(broyden)= 0.36911E-02
rms(prec ) = 0.45336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
6.2875 2.7555 2.4071 1.5015 1.5015 1.0599 1.0599 1.0726 1.0726 0.9386
0.8159 0.6656 0.6656 0.4634 0.4634 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21622.47434239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32139759
PAW double counting = 18956.79192836 -18812.32624914
entropy T*S EENTRO = 0.04106779
eigenvalues EBANDS = -2155.87187676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35504924 eV
energy without entropy = -383.39611703 energy(sigma->0) = -383.36873851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4339440E-02 (-0.2352791E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1492575 magnetization
Broyden mixing:
rms(total) = 0.25499E-02 rms(broyden)= 0.25392E-02
rms(prec ) = 0.30844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
6.5658 3.0055 2.4320 1.2811 1.2811 1.3294 1.2197 1.2197 1.1675 1.1675
0.6654 0.6654 0.7792 0.7792 0.4634 0.4634 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.25009255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31713373
PAW double counting = 18957.11133244 -18812.64474916
entropy T*S EENTRO = 0.04099574
eigenvalues EBANDS = -2155.09703419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35938868 eV
energy without entropy = -383.40038442 energy(sigma->0) = -383.37305393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3307346E-02 (-0.3569758E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1490762 magnetization
Broyden mixing:
rms(total) = 0.45076E-02 rms(broyden)= 0.44964E-02
rms(prec ) = 0.49465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
7.2601 3.5340 2.1885 2.1885 1.5258 1.5258 1.1525 1.1525 1.1304 1.1304
0.6665 0.6665 0.9963 0.7967 0.7967 0.4634 0.4634 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.57982014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31268805
PAW double counting = 18959.36712312 -18814.90093881
entropy T*S EENTRO = 0.04087838
eigenvalues EBANDS = -2154.76565195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36269603 eV
energy without entropy = -383.40357441 energy(sigma->0) = -383.37632216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2662488E-02 (-0.1838163E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1491230 magnetization
Broyden mixing:
rms(total) = 0.26642E-02 rms(broyden)= 0.26637E-02
rms(prec ) = 0.29290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
7.8280 4.0867 2.4420 2.4420 1.3579 1.3579 1.1764 1.1764 1.2695 1.0634
1.0634 0.6663 0.6663 0.9719 0.7652 0.7652 0.4634 0.4634 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.76821402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30538625
PAW double counting = 18959.90843502 -18815.44144516
entropy T*S EENTRO = 0.04080707
eigenvalues EBANDS = -2154.57335298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36535852 eV
energy without entropy = -383.40616559 energy(sigma->0) = -383.37896087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8336429E-03 (-0.8579886E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1491288 magnetization
Broyden mixing:
rms(total) = 0.13120E-02 rms(broyden)= 0.13066E-02
rms(prec ) = 0.14638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
7.9349 4.1187 2.4412 2.4412 1.2916 1.2916 1.2446 1.2446 1.0777 1.0777
1.2190 1.0962 0.6664 0.6664 0.7835 0.7835 0.4634 0.4634 0.7035 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.84464033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30466809
PAW double counting = 18960.44570754 -18815.97851348
entropy T*S EENTRO = 0.04078623
eigenvalues EBANDS = -2154.49722552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36619216 eV
energy without entropy = -383.40697839 energy(sigma->0) = -383.37978757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2275376E-03 (-0.6150003E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1491066 magnetization
Broyden mixing:
rms(total) = 0.67601E-03 rms(broyden)= 0.67100E-03
rms(prec ) = 0.76663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
8.1865 4.3557 2.4980 2.4980 1.5105 1.5105 1.5615 1.5615 1.0627 1.0627
1.0711 1.0711 0.6664 0.6664 0.9232 0.8256 0.8256 0.7867 0.4634 0.4634
0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.84396268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30437284
PAW double counting = 18960.10817374 -18815.64105082
entropy T*S EENTRO = 0.04083467
eigenvalues EBANDS = -2154.49781275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36641970 eV
energy without entropy = -383.40725437 energy(sigma->0) = -383.38003126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3336517E-03 (-0.1671019E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1490905 magnetization
Broyden mixing:
rms(total) = 0.67599E-03 rms(broyden)= 0.67206E-03
rms(prec ) = 0.75913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
8.4044 5.0102 2.6296 2.6296 1.8979 1.8979 1.3182 1.3182 1.0285 1.0285
0.6664 0.6664 1.0837 1.0837 1.0277 1.0277 0.8225 0.8225 0.8055 0.4634
0.4634 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.83509698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30362411
PAW double counting = 18959.70431553 -18815.23719348
entropy T*S EENTRO = 0.04084508
eigenvalues EBANDS = -2154.50627292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36675335 eV
energy without entropy = -383.40759843 energy(sigma->0) = -383.38036838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2069856E-03 (-0.9867453E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1490744 magnetization
Broyden mixing:
rms(total) = 0.43428E-03 rms(broyden)= 0.43414E-03
rms(prec ) = 0.49292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
8.5072 5.1538 2.6041 2.6041 2.0819 2.0819 1.3374 1.3374 1.1028 1.1028
1.2501 1.0760 1.0760 0.6664 0.6664 0.9597 0.9597 0.8048 0.7806 0.7806
0.4634 0.4634 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.83270058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30365102
PAW double counting = 18959.63559882 -18815.16854725
entropy T*S EENTRO = 0.04081472
eigenvalues EBANDS = -2154.50880237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36696034 eV
energy without entropy = -383.40777505 energy(sigma->0) = -383.38056524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6071849E-04 (-0.3043944E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1490722 magnetization
Broyden mixing:
rms(total) = 0.29147E-03 rms(broyden)= 0.29107E-03
rms(prec ) = 0.33593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6741
8.6826 5.4571 2.9245 2.5843 2.0624 2.0624 1.4492 1.4492 1.1143 1.1143
1.1561 1.1561 0.6664 0.6664 1.0148 1.0148 1.0782 0.8214 0.8214 0.8068
0.8068 0.4634 0.4634 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.83405507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30370300
PAW double counting = 18959.62218930 -18815.15516776
entropy T*S EENTRO = 0.04078821
eigenvalues EBANDS = -2154.50750405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36702105 eV
energy without entropy = -383.40780926 energy(sigma->0) = -383.38061712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4979587E-04 (-0.2209801E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1490834 magnetization
Broyden mixing:
rms(total) = 0.13856E-03 rms(broyden)= 0.13752E-03
rms(prec ) = 0.16200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
8.7712 5.5391 3.1030 2.5553 2.0659 2.0659 1.4835 1.4835 1.3108 1.3108
1.0359 1.0359 1.1239 1.1239 0.6664 0.6664 0.4634 0.4634 0.3427 1.0161
0.9076 0.9076 0.7967 0.7967 0.7843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.82676763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30351646
PAW double counting = 18959.42203806 -18814.95500221
entropy T*S EENTRO = 0.04076057
eigenvalues EBANDS = -2154.51464141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36707085 eV
energy without entropy = -383.40783142 energy(sigma->0) = -383.38065771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2010741E-04 (-0.1098166E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1490850 magnetization
Broyden mixing:
rms(total) = 0.10083E-03 rms(broyden)= 0.10064E-03
rms(prec ) = 0.12181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
8.8402 5.7900 3.2598 2.5770 2.2740 2.2740 1.7266 1.7266 1.2302 1.2302
1.0744 1.0744 1.1509 1.1509 1.0462 1.0462 0.6664 0.6664 0.3427 0.4634
0.4634 1.0079 0.7977 0.7977 0.8133 0.8133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.82483258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30353250
PAW double counting = 18959.34809471 -18814.88107510
entropy T*S EENTRO = 0.04075321
eigenvalues EBANDS = -2154.51658900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36709096 eV
energy without entropy = -383.40784417 energy(sigma->0) = -383.38067536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2401219E-04 (-0.1189555E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1490658 magnetization
Broyden mixing:
rms(total) = 0.13675E-03 rms(broyden)= 0.13666E-03
rms(prec ) = 0.14662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7393
9.0464 6.3456 4.1680 2.5271 2.5271 2.0727 1.5295 1.5295 1.5874 1.2043
1.2043 1.3050 1.0571 1.0571 1.0842 1.0842 0.6664 0.6664 0.4634 0.4634
0.3427 0.8769 0.8769 0.8044 0.8044 0.8337 0.8337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.82173954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30367906
PAW double counting = 18959.39135222 -18814.92438776
entropy T*S EENTRO = 0.04074230
eigenvalues EBANDS = -2154.51978655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36711497 eV
energy without entropy = -383.40785727 energy(sigma->0) = -383.38069574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8737954E-05 (-0.5919737E-07)
number of electron 184.0000019 magnetization
augmentation part 6.1490658 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.92131971
-Hartree energ DENC = -21623.81952376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30368802
PAW double counting = 18959.40112936 -18814.93415706
entropy T*S EENTRO = 0.04072617
eigenvalues EBANDS = -2154.52201175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36712371 eV
energy without entropy = -383.40784988 energy(sigma->0) = -383.38069910
--------------------------------------------------------------------------------------------------------
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 -57.5996 2 -57.5289 3 -57.9139 4 -57.7014 5 -57.5578
6 -58.0378 7 -93.1705 8 -93.4447 9 -93.3003 10 -93.0180
11 -92.9703 12 -93.2331 13 -93.6006 14 -93.2854 15 -93.0487
16 -93.1662 17 -79.4758 18 -79.9235 19 -80.3882 20 -80.1374
21 -79.5542 22 -79.9155 23 -80.5150 24 -80.2952 25 -72.1869
26 -72.3651 27 -72.5097 28 -72.1477 29 -72.6161 30 -72.4194
31 -41.7057 32 -41.6233 33 -43.5291 34 -41.3424 35 -41.2869
36 -41.3738 37 -41.7314 38 -41.7899 39 -41.7362 40 -44.7321
41 -44.5589 42 -40.0541 43 -39.9552 44 -40.0182 45 -40.0145
46 -39.9219 47 -40.0018 48 -43.0732 49 -43.0903 50 -43.2037
51 -43.2177 52 -41.8324 53 -41.7296 54 -43.6325 55 -41.5391
56 -41.3942 57 -41.4756 58 -41.8191 59 -41.8758 60 -41.8085
61 -44.8222 62 -44.7259 63 -40.0777 64 -40.0035 65 -40.1033
66 -40.0798 67 -40.1464 68 -40.1603 69 -43.3290 70 -43.3020
71 -43.1356 72 -43.1447
E-fermi : -5.3585 XC(G=0): -1.0322 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0754 2.00000
2 -24.9008 2.00000
3 -24.5116 2.00000
4 -24.3951 2.00000
5 -24.2530 2.00000
6 -24.2124 2.00000
7 -23.7270 2.00000
8 -23.6860 2.00000
9 -20.8056 2.00000
10 -20.6948 2.00000
11 -20.5726 2.00000
12 -20.5081 2.00000
13 -19.7944 2.00000
14 -19.7475 2.00000
15 -17.3705 2.00000
16 -17.2688 2.00000
17 -16.8988 2.00000
18 -16.7239 2.00000
19 -16.4368 2.00000
20 -16.3154 2.00000
21 -13.7475 2.00000
22 -13.7351 2.00000
23 -13.4636 2.00000
24 -13.3275 2.00000
25 -13.0145 2.00000
26 -12.9831 2.00000
27 -12.5467 2.00000
28 -12.4193 2.00000
29 -12.3994 2.00000
30 -12.3397 2.00000
31 -11.8273 2.00000
32 -11.7645 2.00000
33 -11.7093 2.00000
34 -11.6174 2.00000
35 -11.5446 2.00000
36 -11.4826 2.00000
37 -10.7174 2.00000
38 -10.6483 2.00000
39 -10.3595 2.00000
40 -10.3159 2.00000
41 -10.0853 2.00000
42 -10.0094 2.00000
43 -9.8926 2.00000
44 -9.8337 2.00000
45 -9.8142 2.00000
46 -9.8065 2.00000
47 -9.7374 2.00000
48 -9.6594 2.00000
49 -9.5139 2.00000
50 -9.4933 2.00000
51 -9.3972 2.00000
52 -9.3492 2.00000
53 -9.2329 2.00000
54 -9.1760 2.00000
55 -9.1387 2.00000
56 -9.1044 2.00000
57 -8.8541 2.00000
58 -8.8150 2.00000
59 -8.7437 2.00000
60 -8.6792 2.00000
61 -8.6432 2.00000
62 -8.4793 2.00000
63 -8.3175 2.00000
64 -8.2628 2.00000
65 -8.2275 2.00000
66 -8.1475 2.00000
67 -8.0380 2.00000
68 -7.9921 2.00000
69 -7.8591 2.00000
70 -7.7839 2.00000
71 -7.7386 2.00000
72 -7.5706 2.00000
73 -7.4885 2.00000
74 -7.4092 2.00000
75 -7.3265 2.00000
76 -7.2622 2.00000
77 -7.2089 2.00000
78 -7.1361 2.00000
79 -7.0569 2.00000
80 -7.0262 2.00000
81 -6.8828 2.00000
82 -6.8362 2.00000
83 -6.7360 2.00000
84 -6.6169 2.00000
85 -6.2709 2.00000
86 -6.2649 2.00000
87 -6.0372 2.00002
88 -6.0165 2.00003
89 -5.8045 2.00710
90 -5.5833 2.06732
91 -5.5426 2.02955
92 -5.4920 1.89598
93 -0.9470 -0.00000
94 -0.7036 -0.00000
95 -0.5639 -0.00000
96 -0.4742 -0.00000
97 -0.2996 -0.00000
98 -0.2767 -0.00000
99 -0.1139 -0.00000
100 -0.0329 0.00000
101 0.0416 0.00000
102 0.1868 0.00000
103 0.2152 0.00000
104 0.2381 0.00000
105 0.2915 0.00000
106 0.3509 0.00000
107 0.4099 0.00000
108 0.4260 0.00000
109 0.4848 0.00000
110 0.5053 0.00000
111 0.5318 0.00000
112 0.5748 0.00000
113 0.6193 0.00000
114 0.6675 0.00000
115 0.7073 0.00000
116 0.7195 0.00000
117 0.7442 0.00000
118 0.7763 0.00000
119 0.8236 0.00000
120 0.8461 0.00000
121 0.8628 0.00000
122 0.8858 0.00000
123 0.9141 0.00000
124 0.9304 0.00000
125 0.9890 0.00000
126 1.0245 0.00000
127 1.0595 0.00000
128 1.0698 0.00000
129 1.0920 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 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.439 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.439 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.259 -3.076 0.018 -0.193 -0.113 0.002 -0.030 -0.017
-3.076 1.329 -0.012 0.155 0.083 -0.001 0.017 0.010
0.018 -0.012 1.592 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.113 0.083 0.004 -0.007 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
-0.017 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 3097.79095 5675.45914 6514.65898 1105.94902 1085.31868 -962.27559
Hartree 5160.35364 7701.60757 8761.83057 886.62675 922.61394 -918.68031
E(xc) -724.19016 -723.65289 -724.24669 0.63329 0.40098 0.01021
Local -10238.56712-15339.35848-17281.73733 -1950.34230 -1994.93604 1893.55869
n-local -63.17373 -63.67863 -66.48336 0.28077 0.46805 1.16422
augment 10.04292 9.30729 11.92876 -2.13376 -0.58653 -0.50515
Kinetic 2734.65734 2717.70968 2759.47394 -41.99008 -13.54258 -12.80196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3234178 -9.8435760 -11.8123826 -0.9763148 -0.2634996 0.4701148
in kB -1.8377718 -1.7523505 -2.1028369 -0.1738033 -0.0469081 0.0836897
external PRESSURE = -1.8976530 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
-----------------------------------------------------------------------------------------------
0.953E+02 -.174E+02 0.116E+03 -.940E+02 0.173E+02 -.113E+03 -.137E+01 0.171E+00 -.337E+01 0.233E-03 -.152E-04 -.184E-04
-.205E+02 0.128E+03 -.811E+02 0.187E+02 -.125E+03 0.803E+02 0.174E+01 -.247E+01 0.786E+00 0.203E-03 0.142E-04 -.139E-06
-.309E+02 -.115E+01 0.450E+02 0.286E+02 0.292E+01 -.445E+02 0.229E+01 -.170E+01 -.668E+00 0.228E-03 0.981E-04 -.444E-04
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0.680E+02 0.551E+02 -.671E+02 -.651E+02 -.551E+02 0.661E+02 -.271E+01 -.209E+00 0.122E+01 0.165E-03 0.134E-03 0.121E-05
0.115E+03 0.940E+02 0.754E+02 -.112E+03 -.938E+02 -.745E+02 -.294E+01 -.208E+00 -.842E+00 0.128E-03 0.155E-03 0.110E-03
0.164E+02 0.210E+02 -.384E+01 -.128E+02 -.212E+02 0.378E+01 -.355E+01 0.162E+00 0.579E-01 -.407E-04 -.974E-04 -.883E-04
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0.177E+03 -.127E+03 -.128E+02 -.179E+03 0.129E+03 0.134E+02 0.237E+01 -.202E+01 -.616E+00 0.855E-03 0.951E-04 -.460E-03
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0.974E+01 0.550E+02 0.784E+02 -.122E+02 -.530E+02 -.793E+02 0.245E+01 -.197E+01 0.941E+00 -.957E-04 0.223E-03 0.241E-03
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-.166E+02 -.767E+02 -.133E+03 0.159E+02 0.773E+02 0.136E+03 0.586E+00 -.632E+00 -.252E+01 0.564E-04 -.421E-04 -.416E-03
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0.116E+03 -.188E+03 -.279E+03 -.141E+03 0.186E+03 0.307E+03 0.251E+02 0.150E+01 -.286E+02 0.413E-03 -.195E-04 -.294E-04
0.151E+03 -.312E+01 0.468E+02 -.150E+03 -.685E+01 -.578E+02 -.998E+00 0.996E+01 0.110E+02 0.556E-03 -.943E-04 -.390E-03
-.113E+01 -.256E+03 -.164E+03 -.281E+02 0.248E+03 0.182E+03 0.292E+02 0.779E+01 -.172E+02 0.372E-03 -.661E-04 -.112E-03
0.895E+02 -.238E+03 0.244E+03 -.125E+03 0.249E+03 -.251E+03 0.355E+02 -.117E+02 0.713E+01 0.492E-03 -.121E-03 0.582E-04
-.230E+03 0.147E+03 -.255E+03 0.248E+03 -.129E+03 0.284E+03 -.179E+02 -.173E+02 -.290E+02 -.339E-04 0.235E-03 0.900E-04
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-.207E+03 0.186E+03 0.206E+03 0.240E+03 -.196E+03 -.192E+03 -.334E+02 0.104E+02 -.142E+02 -.231E-03 0.232E-03 0.145E-03
0.132E+03 0.638E+02 -.547E+02 -.132E+03 -.654E+02 0.553E+02 -.259E+00 0.155E+01 -.630E+00 0.936E-03 -.334E-03 -.692E-03
0.106E+03 0.133E+03 0.161E+03 -.104E+03 -.148E+03 -.158E+03 -.238E+01 0.153E+02 -.262E+01 0.297E-03 -.357E-03 -.311E-03
0.211E+03 -.303E+02 -.701E+02 -.210E+03 0.207E+02 0.794E+02 -.324E+00 0.961E+01 -.931E+01 0.819E-04 0.284E-03 -.436E-03
-.115E+03 -.100E+03 -.418E+02 0.116E+03 0.101E+03 0.420E+02 -.646E+00 -.834E+00 -.489E-01 -.705E-04 0.838E-04 -.363E-03
-.856E+02 -.133E+03 0.179E+03 0.776E+02 0.147E+03 -.179E+03 0.796E+01 -.137E+02 0.718E-01 -.118E-03 0.114E-03 -.721E-04
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0.217E+02 0.430E+02 0.691E+02 -.218E+02 -.469E+02 -.727E+02 0.119E+00 0.384E+01 0.360E+01 0.523E-04 -.785E-05 -.134E-04
0.666E+02 -.540E+02 0.447E+02 -.702E+02 0.576E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 0.557E-04 -.434E-05 -.576E-05
-.380E+02 -.853E+02 -.292E+02 0.438E+02 0.907E+02 0.277E+02 -.580E+01 -.539E+01 0.143E+01 0.738E-04 0.563E-05 -.100E-04
0.393E+01 0.725E+02 0.261E+02 -.442E+01 -.765E+02 -.296E+02 0.483E+00 0.404E+01 0.350E+01 0.482E-04 0.271E-05 -.282E-05
0.133E+02 0.442E+02 -.727E+02 -.152E+02 -.460E+02 0.774E+02 0.185E+01 0.179E+01 -.474E+01 0.677E-04 -.364E-05 0.636E-05
-.512E+02 0.158E+02 -.322E+02 0.564E+02 -.148E+02 0.329E+02 -.522E+01 -.102E+01 -.654E+00 0.564E-04 0.441E-05 0.779E-05
-.485E+02 -.366E+02 0.831E+01 0.531E+02 0.392E+02 -.833E+01 -.469E+01 -.258E+01 0.355E-01 0.584E-04 0.241E-04 -.230E-04
0.437E+01 0.306E+02 0.671E+02 -.460E+01 -.335E+02 -.714E+02 0.164E+00 0.296E+01 0.438E+01 0.543E-04 0.379E-04 -.152E-05
-.315E+01 0.305E+02 -.439E+02 0.323E+01 -.338E+02 0.482E+02 -.213E+00 0.342E+01 -.426E+01 0.499E-04 0.332E-04 -.216E-04
-.710E+02 -.923E+02 -.366E+02 0.773E+02 0.974E+02 0.382E+02 -.637E+01 -.508E+01 -.151E+01 0.860E-04 0.937E-05 -.151E-04
-.709E+02 -.491E+02 0.721E+02 0.781E+02 0.507E+02 -.760E+02 -.714E+01 -.165E+01 0.386E+01 0.144E-03 -.112E-04 -.175E-04
0.305E+02 -.470E+02 -.379E+02 -.308E+02 0.489E+02 0.403E+02 0.311E+00 -.192E+01 -.241E+01 0.142E-03 0.689E-04 -.183E-04
0.526E+02 -.356E+02 0.374E+02 -.542E+02 0.367E+02 -.398E+02 0.159E+01 -.110E+01 0.242E+01 0.857E-04 -.118E-05 -.959E-04
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0.281E+01 -.325E+01 -.555E+02 -.137E+01 0.424E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.215E-03 -.279E-04 0.117E-03
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0.401E+02 0.566E+02 -.512E+01 -.421E+02 -.588E+02 0.574E+01 0.204E+01 0.225E+01 -.627E+00 0.825E-04 -.211E-04 -.118E-03
-.342E+02 -.107E+02 0.612E+02 0.399E+02 0.140E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 -.233E-03 -.187E-03 0.115E-03
0.840E+02 0.130E+01 0.623E+02 -.900E+02 0.105E+00 -.660E+02 0.602E+01 -.141E+01 0.364E+01 0.348E-03 -.105E-03 0.135E-03
0.341E+02 -.776E+02 -.371E+02 -.341E+02 0.844E+02 0.397E+02 0.702E-01 -.673E+01 -.262E+01 -.449E-05 0.574E-03 0.171E-03
0.840E+02 0.413E+01 0.468E+02 -.889E+02 -.502E+01 -.520E+02 0.487E+01 0.884E+00 0.523E+01 -.399E-03 -.405E-04 -.474E-03
0.178E+02 -.342E+02 0.685E+02 -.206E+02 0.372E+02 -.718E+02 0.273E+01 -.306E+01 0.329E+01 0.151E-04 0.563E-04 0.261E-04
-.839E+02 -.448E+01 0.441E+02 0.890E+02 0.500E+01 -.456E+02 -.506E+01 -.513E+00 0.143E+01 -.333E-04 0.612E-04 0.307E-04
-.326E+02 0.102E+03 -.196E+02 0.323E+02 -.110E+03 0.176E+02 0.264E+00 0.781E+01 0.200E+01 -.625E-05 0.105E-03 0.394E-04
0.340E+02 -.121E+02 0.306E+02 -.368E+02 0.153E+02 -.340E+02 0.291E+01 -.335E+01 0.332E+01 0.492E-04 0.344E-04 0.986E-06
0.981E+01 -.716E+01 -.759E+02 -.998E+01 0.916E+01 0.806E+02 0.195E+00 -.207E+01 -.489E+01 0.334E-04 0.170E-04 -.122E-04
0.429E+02 0.640E+02 -.201E+02 -.455E+02 -.689E+02 0.203E+02 0.252E+01 0.475E+01 -.241E+00 0.351E-04 0.241E-04 0.131E-04
0.368E+02 0.767E+02 0.163E+02 -.383E+02 -.819E+02 -.166E+02 0.142E+01 0.518E+01 0.338E+00 0.297E-04 0.324E-04 0.239E-04
0.356E+02 -.680E+01 0.685E+02 -.370E+02 0.913E+01 -.731E+02 0.142E+01 -.234E+01 0.460E+01 0.252E-04 0.413E-04 0.207E-04
0.572E+02 0.464E+01 -.230E+02 -.603E+02 -.242E+01 0.269E+02 0.304E+01 -.222E+01 -.386E+01 0.306E-04 0.346E-04 0.225E-04
-.221E+02 0.127E+03 -.136E+02 0.229E+02 -.135E+03 0.135E+02 -.776E+00 0.825E+01 0.887E-01 -.643E-05 0.395E-04 0.347E-04
0.156E+02 0.305E+02 0.111E+03 -.188E+02 -.313E+02 -.119E+03 0.317E+01 0.812E+00 0.763E+01 -.841E-04 0.144E-04 -.130E-03
-.577E+02 0.213E+02 -.400E+02 0.590E+02 -.226E+02 0.425E+02 -.137E+01 0.126E+01 -.249E+01 -.615E-04 0.453E-04 -.617E-04
-.702E+02 0.180E+01 0.335E+02 0.722E+02 -.182E+01 -.359E+02 -.196E+01 0.182E-01 0.237E+01 -.902E-04 0.691E-04 -.117E-04
0.111E+02 -.520E+02 -.265E+02 -.128E+02 0.545E+02 0.267E+02 0.168E+01 -.254E+01 -.267E+00 0.141E-04 -.540E-04 -.934E-04
0.763E+00 0.136E+02 -.522E+02 -.179E+01 -.158E+02 0.541E+02 0.103E+01 0.218E+01 -.194E+01 0.467E-05 0.242E-04 -.896E-04
0.250E+02 -.360E+02 0.149E+01 -.280E+02 0.360E+02 -.126E+01 0.299E+01 0.158E-01 -.239E+00 0.788E-04 -.106E-04 -.572E-04
-.230E+02 -.650E+02 0.683E+00 0.241E+02 0.679E+02 -.144E+00 -.103E+01 -.286E+01 -.548E+00 -.343E-04 -.911E-04 -.696E-04
0.184E+02 0.326E+02 0.659E+02 -.220E+02 -.380E+02 -.692E+02 0.353E+01 0.541E+01 0.319E+01 0.559E-04 0.126E-03 0.664E-04
-.899E+02 -.250E+02 0.531E+02 0.967E+02 0.256E+02 -.557E+02 -.670E+01 -.571E+00 0.258E+01 -.170E-03 -.343E-05 0.583E-04
-.789E+02 0.413E+02 -.381E+02 0.834E+02 -.465E+02 0.401E+02 -.450E+01 0.520E+01 -.201E+01 -.150E-03 0.720E-04 -.926E-04
-.677E+02 -.730E+02 0.135E+02 0.712E+02 0.785E+02 -.162E+02 -.357E+01 -.555E+01 0.276E+01 -.141E-03 -.120E-03 -.214E-04
-----------------------------------------------------------------------------------------------
-.430E+02 0.222E+02 0.924E+02 -.853E-13 -.455E-12 0.000E+00 0.430E+02 -.222E+02 -.924E+02 0.604E-02 0.162E-02 -.477E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75478 10.71588 6.34462 -0.006657 0.000255 0.004455
11.13254 8.53644 8.54124 -0.007813 0.001904 -0.000683
13.87756 10.41455 6.18828 -0.027322 0.077617 -0.106521
17.50448 6.93771 4.63357 -0.002764 -0.007810 0.004800
15.58734 7.77736 6.93542 0.146334 -0.160757 0.215247
15.19893 4.94368 4.01019 0.000144 -0.008165 0.002437
10.18201 10.05573 8.01040 0.034270 0.004262 -0.001885
12.41073 11.56036 6.28104 -0.092686 0.098504 -0.007303
7.02537 9.72743 8.35053 0.026280 0.012025 -0.012304
5.35536 8.06723 10.19937 0.002080 -0.005736 0.010476
6.90416 6.75406 7.86264 0.005263 -0.011336 0.002212
17.35997 7.60614 6.38974 0.094383 0.029772 -0.020230
17.02591 5.15544 4.36458 -0.000567 0.017496 -0.000904
19.35309 10.00536 6.89472 -0.008906 0.015483 -0.040350
19.08168 12.18129 8.95731 -0.101826 -0.036896 -0.106826
18.17030 12.70166 6.11507 -0.009230 -0.023279 -0.133340
10.28083 11.26091 9.13908 0.004119 -0.002282 0.003067
8.59651 9.61583 7.89117 -0.061397 -0.018978 0.005734
12.45978 12.44612 7.70808 0.005013 0.012457 0.018937
12.42070 12.57664 4.96452 -0.014995 0.045477 -0.034661
18.22074 6.62727 7.40849 0.040139 -0.020864 0.017566
18.04083 9.11070 6.46322 -0.050645 -0.073156 -0.005133
17.48386 4.38295 5.77883 -0.012910 -0.006009 -0.000845
17.91735 4.41614 3.16671 0.000063 0.003589 -0.018878
6.43649 8.15400 8.82186 -0.001769 -0.006705 0.002487
6.94103 7.00053 6.15854 -0.000353 -0.004212 -0.009004
3.93003 9.03332 10.09202 -0.005768 0.002990 0.000646
18.88535 11.62790 7.29446 0.039846 -0.023805 0.152923
18.50172 12.31868 4.46217 -0.040111 0.036065 0.155976
20.66323 12.57486 9.49647 0.162026 0.046047 0.043134
10.74092 9.90716 5.59394 0.000851 0.003448 0.002870
10.00654 11.45911 6.01449 0.000503 -0.006860 0.000606
10.99419 11.90402 8.94341 0.000445 -0.001115 -0.002346
11.03267 7.71647 7.81376 -0.000965 -0.001664 0.001680
10.75214 8.17530 9.50874 0.001966 -0.002939 0.000912
12.20376 8.75597 8.66561 0.003500 0.000240 0.000329
14.83693 10.95911 6.17641 -0.044418 0.013735 0.014459
13.83935 9.79593 5.27286 -0.061549 0.121044 0.086420
13.90867 9.72982 7.04726 -0.128810 0.179414 -0.014400
13.21730 13.03287 7.86229 -0.009483 -0.002172 -0.004921
13.27165 12.75242 4.53349 -0.009329 0.006258 0.011767
6.85228 10.64128 9.52050 0.003269 -0.003177 -0.005662
6.26018 10.25930 7.18477 0.005262 -0.000760 -0.000398
4.96860 6.63279 10.32163 0.006068 0.006559 0.001123
6.04638 8.55367 11.42812 0.003399 0.003993 -0.001090
8.28227 6.31984 8.23638 -0.006719 0.003160 -0.003374
5.91045 5.68531 8.16700 0.000281 0.003931 0.000572
7.73393 7.48104 5.73950 -0.003533 -0.001747 0.001647
6.08680 7.21435 5.64857 -0.000020 0.001090 0.001199
3.92418 9.98523 10.44850 0.002360 -0.001522 -0.001503
3.24987 8.91475 9.34537 0.003137 -0.001164 0.002897
16.92191 7.57272 3.94419 -0.000268 0.002728 -0.003104
18.56429 7.04024 4.33965 0.001284 0.002358 0.000771
18.17342 5.68461 7.14638 0.005798 -0.004932 0.001228
15.01826 8.43193 6.27195 0.108836 -0.141974 -0.084756
15.54727 8.21206 7.95043 0.023418 -0.061008 -0.105015
15.08064 6.80334 6.97387 0.009397 -0.099049 0.013487
14.91881 3.88138 3.94054 0.004531 0.003303 0.002399
14.92181 5.42697 3.05976 -0.004688 -0.001505 -0.003617
14.58626 5.40187 4.80135 0.004347 -0.005780 0.003245
17.56429 3.41601 5.74525 0.007490 0.002288 -0.001117
17.52112 4.33545 2.28566 0.004869 0.001212 0.007659
20.01254 9.43026 8.10281 0.010898 -0.001724 0.023675
20.30418 9.99806 5.74358 -0.002602 -0.001968 0.008481
18.25619 13.42397 9.05564 0.006352 -0.018907 -0.011276
18.59068 11.12040 9.88378 0.005227 0.010818 -0.035126
16.67879 12.68292 6.22932 -0.027420 0.011829 -0.006064
18.67884 14.07655 6.38681 0.003965 0.027437 -0.009098
18.01243 11.54488 4.01989 -0.012904 -0.022251 -0.028823
19.45186 12.38655 4.10581 0.031849 -0.007199 -0.022244
21.30604 11.83288 9.76682 -0.030167 0.020745 -0.006704
21.17362 13.35753 9.09085 -0.030666 -0.030126 0.021981
-----------------------------------------------------------------------------------
total drift: -0.018735 -0.007055 0.020202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3671237078 eV
energy without entropy= -383.4078498802 energy(sigma->0) = -383.38069910
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.673 1.507 0.017 2.197
4 0.672 1.491 0.013 2.176
5 0.674 1.512 0.017 2.203
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.335 1.961
8 0.672 0.963 0.319 1.954
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.334 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.238 1.896
16 0.679 0.979 0.238 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 1.245 2.944 0.011 4.200
21 1.245 2.947 0.011 4.203
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.234 0.014 3.211
30 0.963 2.238 0.014 3.215
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 0.160 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
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 0.160 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 0.164 0.002 0.000 0.166
56 0.160 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 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 300.875
User time (sec): 296.329
System time (sec): 4.547
Elapsed time (sec): 300.967
Maximum memory used (kb): 2939484.
Average memory used (kb): N/A
Minor page faults: 244235
Major page faults: 0
Voluntary context switches: 3422