./iterations/neb0_image06_iter5_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:17:49
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.267 0.397 0.278- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.137 0.456 0.228- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.549 0.581 0.488- 55 1.09 56 1.10 57 1.11 12 1.86
6 0.595 0.776 0.486- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.450 0.475 0.361- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.375 0.422 0.485- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.605 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.636 0.422 0.434- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.151- 40 0.97 8 1.68
20 0.133 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.583 0.328- 54 0.98 12 1.66
22 0.625 0.501 0.462- 12 1.65 14 1.65
23 0.638 0.715 0.331- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.396 0.476 0.402- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72
27 0.471 0.554 0.367- 51 1.02 50 1.03 10 1.72
28 0.590 0.370 0.453- 14 1.73 16 1.75 15 1.76
29 0.601 0.386 0.646- 70 1.02 69 1.02 16 1.73
30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.72
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.256 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.422 0.414- 10 1.50
45 0.452 0.457 0.265- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.314 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.03
51 0.477 0.577 0.427- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.474- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.548 0.571 0.560- 5 1.09
56 0.527 0.544 0.456- 5 1.10
57 0.534 0.631 0.476- 5 1.11
58 0.594 0.827 0.457- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.49
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.563 0.364 0.285- 15 1.49
67 0.528 0.416 0.565- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.283- 30 1.02
72 0.615 0.221 0.368- 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)
0.215442770 0.526806960 0.326621070
0.267418190 0.396645650 0.277770750
0.137208290 0.455587010 0.227871980
0.644762890 0.638983370 0.486016580
0.548730490 0.581285470 0.488197830
0.594807600 0.776125590 0.485914820
0.269391990 0.489828110 0.284808030
0.168748380 0.535294710 0.245622810
0.360871390 0.539000130 0.360882210
0.449694370 0.474515100 0.361228530
0.375151160 0.421996660 0.485417100
0.605344040 0.575209650 0.438441330
0.642410660 0.725662510 0.441226340
0.635514850 0.422460390 0.434428920
0.570758130 0.320930540 0.364058040
0.565358670 0.367030300 0.558546810
0.281993430 0.522989940 0.187015360
0.309359220 0.510128100 0.355760110
0.193255100 0.561145300 0.151361280
0.133399910 0.596423860 0.272524210
0.602899980 0.583426110 0.328448060
0.624943510 0.500505830 0.462437380
0.638085760 0.714879240 0.330717840
0.689975090 0.767002040 0.456892080
0.395636220 0.476106720 0.402467090
0.346090750 0.459708770 0.570675130
0.471131800 0.554092660 0.366762840
0.590279310 0.370471710 0.452994580
0.600872050 0.385849900 0.646168330
0.605672750 0.258498220 0.326855890
0.203840490 0.498200890 0.385104040
0.223280190 0.577629090 0.350808660
0.256446150 0.543027810 0.156278670
0.262265610 0.373681490 0.343633010
0.299144700 0.377633660 0.250994220
0.240646480 0.379536060 0.233079230
0.110696200 0.461763900 0.177824410
0.121683090 0.437828950 0.290059380
0.159628650 0.415786100 0.204253490
0.174771160 0.584218260 0.108135970
0.105029560 0.584095590 0.298606090
0.377226020 0.558998670 0.270969750
0.359708540 0.597866390 0.421906170
0.474063210 0.422234600 0.414236490
0.452158100 0.457204450 0.264859820
0.343722150 0.372744230 0.445015430
0.414677380 0.387665180 0.524568820
0.314473100 0.476203310 0.559749100
0.362084620 0.490095970 0.614671580
0.494831450 0.569251350 0.321827970
0.477185380 0.576541380 0.426759940
0.640603630 0.640548890 0.559136990
0.678811690 0.620228140 0.473616490
0.615295350 0.625850310 0.306670170
0.548442720 0.571453610 0.559581050
0.527041480 0.544273550 0.456254430
0.533809090 0.631319370 0.476442740
0.594048290 0.826536160 0.456545000
0.596861820 0.781628510 0.558870770
0.562730720 0.751947030 0.470730600
0.646111770 0.752301040 0.292782480
0.690350470 0.802057030 0.501492410
0.647112640 0.417508140 0.337794910
0.674753760 0.402193270 0.489350420
0.528909260 0.289164160 0.397031250
0.562508610 0.364040140 0.284561120
0.528406930 0.416446500 0.565470990
0.548366170 0.297643070 0.570932190
0.607348180 0.434450170 0.661113210
0.627822370 0.356674220 0.659259740
0.630320420 0.269524960 0.282629000
0.615251530 0.220716760 0.368066550
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)
0.21544277 0.52680696 0.32662107
0.26741819 0.39664565 0.27777075
0.13720829 0.45558701 0.22787198
0.64476289 0.63898337 0.48601658
0.54873049 0.58128547 0.48819783
0.59480760 0.77612559 0.48591482
0.26939199 0.48982811 0.28480803
0.16874838 0.53529471 0.24562281
0.36087139 0.53900013 0.36088221
0.44969437 0.47451510 0.36122853
0.37515116 0.42199666 0.48541710
0.60534404 0.57520965 0.43844133
0.64241066 0.72566251 0.44122634
0.63551485 0.42246039 0.43442892
0.57075813 0.32093054 0.36405804
0.56535867 0.36703030 0.55854681
0.28199343 0.52298994 0.18701536
0.30935922 0.51012810 0.35576011
0.19325510 0.56114530 0.15136128
0.13339991 0.59642386 0.27252421
0.60289998 0.58342611 0.32844806
0.62494351 0.50050583 0.46243738
0.63808576 0.71487924 0.33071784
0.68997509 0.76700204 0.45689208
0.39563622 0.47610672 0.40246709
0.34609075 0.45970877 0.57067513
0.47113180 0.55409266 0.36676284
0.59027931 0.37047171 0.45299458
0.60087205 0.38584990 0.64616833
0.60567275 0.25849822 0.32685589
0.20384049 0.49820089 0.38510404
0.22328019 0.57762909 0.35080866
0.25644615 0.54302781 0.15627867
0.26226561 0.37368149 0.34363301
0.29914470 0.37763366 0.25099422
0.24064648 0.37953606 0.23307923
0.11069620 0.46176390 0.17782441
0.12168309 0.43782895 0.29005938
0.15962865 0.41578610 0.20425349
0.17477116 0.58421826 0.10813597
0.10502956 0.58409559 0.29860609
0.37722602 0.55899867 0.27096975
0.35970854 0.59786639 0.42190617
0.47406321 0.42223460 0.41423649
0.45215810 0.45720445 0.26485982
0.34372215 0.37274423 0.44501543
0.41467738 0.38766518 0.52456882
0.31447310 0.47620331 0.55974910
0.36208462 0.49009597 0.61467158
0.49483145 0.56925135 0.32182797
0.47718538 0.57654138 0.42675994
0.64060363 0.64054889 0.55913699
0.67881169 0.62022814 0.47361649
0.61529535 0.62585031 0.30667017
0.54844272 0.57145361 0.55958105
0.52704148 0.54427355 0.45625443
0.53380909 0.63131937 0.47644274
0.59404829 0.82653616 0.45654500
0.59686182 0.78162851 0.55887077
0.56273072 0.75194703 0.47073060
0.64611177 0.75230104 0.29278248
0.69035047 0.80205703 0.50149241
0.64711264 0.41750814 0.33779491
0.67475376 0.40219327 0.48935042
0.52890926 0.28916416 0.39703125
0.56250861 0.36404014 0.28456112
0.52840693 0.41644650 0.56547099
0.54836617 0.29764307 0.57093219
0.60734818 0.43445017 0.66111321
0.62782237 0.35667422 0.65925974
0.63032042 0.26952496 0.28262900
0.61525153 0.22071676 0.36806655
position of ions in cartesian coordinates (Angst):
6.46328310 10.53613920 4.89931605
8.02254570 7.93291300 4.16656125
4.11624870 9.11174020 3.41807970
19.34288670 12.77966740 7.29024870
16.46191470 11.62570940 7.32296745
17.84422800 15.52251180 7.28872230
8.08175970 9.79656220 4.27212045
5.06245140 10.70589420 3.68434215
10.82614170 10.78000260 5.41323315
13.49083110 9.49030200 5.41842795
11.25453480 8.43993320 7.28125650
18.16032120 11.50419300 6.57661995
19.27231980 14.51325020 6.61839510
19.06544550 8.44920780 6.51643380
17.12274390 6.41861080 5.46087060
16.96076010 7.34060600 8.37820215
8.45980290 10.45979880 2.80523040
9.28077660 10.20256200 5.33640165
5.79765300 11.22290600 2.27041920
4.00199730 11.92847720 4.08786315
18.08699940 11.66852220 4.92672090
18.74830530 10.01011660 6.93656070
19.14257280 14.29758480 4.96076760
20.69925270 15.34004080 6.85338120
11.86908660 9.52213440 6.03700635
10.38272250 9.19417540 8.56012695
14.13395400 11.08185320 5.50144260
17.70837930 7.40943420 6.79491870
18.02616150 7.71699800 9.69252495
18.17018250 5.16996440 4.90283835
6.11521470 9.96401780 5.77656060
6.69840570 11.55258180 5.26212990
7.69338450 10.86055620 2.34418005
7.86796830 7.47362980 5.15449515
8.97434100 7.55267320 3.76491330
7.21939440 7.59072120 3.49618845
3.32088600 9.23527800 2.66736615
3.65049270 8.75657900 4.35089070
4.78885950 8.31572200 3.06380235
5.24313480 11.68436520 1.62203955
3.15088680 11.68191180 4.47909135
11.31678060 11.17997340 4.06454625
10.79125620 11.95732780 6.32859255
14.22189630 8.44469200 6.21354735
13.56474300 9.14408900 3.97289730
10.31166450 7.45488460 6.67523145
12.44032140 7.75330360 7.86853230
9.43419300 9.52406620 8.39623650
10.86253860 9.80191940 9.22007370
14.84494350 11.38502700 4.82741955
14.31556140 11.53082760 6.40139910
19.21810890 12.81097780 8.38705485
20.36435070 12.40456280 7.10424735
18.45886050 12.51700620 4.60005255
16.45328160 11.42907220 8.39371575
15.81124440 10.88547100 6.84381645
16.01427270 12.62638740 7.14664110
17.82144870 16.53072320 6.84817500
17.90585460 15.63257020 8.38306155
16.88192160 15.03894060 7.06095900
19.38335310 15.04602080 4.39173720
20.71051410 16.04114060 7.52238615
19.41337920 8.35016280 5.06692365
20.24261280 8.04386540 7.34025630
15.86727780 5.78328320 5.95546875
16.87525830 7.28080280 4.26841680
15.85220790 8.32893000 8.48206485
16.45098510 5.95286140 8.56398285
18.22044540 8.68900340 9.91669815
18.83467110 7.13348440 9.88889610
18.90961260 5.39049920 4.23943500
18.45754590 4.41433520 5.52099825
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2391
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451040E+04 (-0.4422177E+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 = 14856.82471358
-Hartree energ DENC = -20373.29442121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26003381
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00704003
eigenvalues EBANDS = -1102.59329852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.03993981 eV
energy without entropy = 1451.04697984 energy(sigma->0) = 1451.04228649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223159E+04 (-0.1147202E+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 = 14856.82471358
-Hartree energ DENC = -20373.29442121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26003381
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05388971
eigenvalues EBANDS = -2325.81304763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.88112045 eV
energy without entropy = 227.82723074 energy(sigma->0) = 227.86315721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5930746E+03 (-0.5897599E+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 = 14856.82471358
-Hartree energ DENC = -20373.29442121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26003381
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03395030
eigenvalues EBANDS = -2918.86767774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.19344908 eV
energy without entropy = -365.22739938 energy(sigma->0) = -365.20476585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6786991E+02 (-0.6762122E+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 = 14856.82471358
-Hartree energ DENC = -20373.29442121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26003381
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03987677
eigenvalues EBANDS = -2986.74351604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.06336090 eV
energy without entropy = -433.10323768 energy(sigma->0) = -433.07665316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1492344E+01 (-0.1489730E+01)
number of electron 184.0000051 magnetization
augmentation part 8.2855525 magnetization
Broyden mixing:
rms(total) = 0.42623E+01 rms(broyden)= 0.42598E+01
rms(prec ) = 0.44219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -20373.29442121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26003381
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04017319
eigenvalues EBANDS = -2988.23615688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.55570533 eV
energy without entropy = -434.59587852 energy(sigma->0) = -434.56909640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4577580E+02 (-0.1481427E+02)
number of electron 184.0000036 magnetization
augmentation part 6.3892556 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -20801.27079455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.48850475
PAW double counting = 10127.39032444 -9981.89948683
entropy T*S EENTRO = 0.05361341
eigenvalues EBANDS = -2534.60848993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.77990952 eV
energy without entropy = -388.83352293 energy(sigma->0) = -388.79778066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3436611E+01 (-0.1329978E+01)
number of electron 184.0000036 magnetization
augmentation part 6.1002748 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
1.2859 1.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -20944.04636364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.63467462
PAW double counting = 15024.65483776 -14879.88352311
entropy T*S EENTRO = 0.03978495
eigenvalues EBANDS = -2395.80912805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.34329829 eV
energy without entropy = -385.38308324 energy(sigma->0) = -385.35655994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1437058E+01 (-0.2554201E+00)
number of electron 184.0000037 magnetization
augmentation part 6.1951082 magnetization
Broyden mixing:
rms(total) = 0.43911E+00 rms(broyden)= 0.43904E+00
rms(prec ) = 0.45839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.2374 1.0664 1.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21017.91120201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.61241859
PAW double counting = 17252.67981716 -17108.12376789
entropy T*S EENTRO = 0.03836906
eigenvalues EBANDS = -2324.26829424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.90624014 eV
energy without entropy = -383.94460920 energy(sigma->0) = -383.91902983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5602974E+00 (-0.9323487E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1689302 magnetization
Broyden mixing:
rms(total) = 0.13704E+00 rms(broyden)= 0.13688E+00
rms(prec ) = 0.15743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
2.2704 1.1391 0.9432 0.9432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21099.36821036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65581403
PAW double counting = 18913.05939293 -18768.80383609
entropy T*S EENTRO = 0.03746102
eigenvalues EBANDS = -2245.99298349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34594278 eV
energy without entropy = -383.38340380 energy(sigma->0) = -383.35842978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5744995E-01 (-0.6639062E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1602179 magnetization
Broyden mixing:
rms(total) = 0.86710E-01 rms(broyden)= 0.86555E-01
rms(prec ) = 0.10329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
2.2798 1.2354 0.9253 0.9253 0.7491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21118.99554193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18605939
PAW double counting = 19002.93546526 -18858.65367857
entropy T*S EENTRO = 0.03229191
eigenvalues EBANDS = -2226.85950806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28849282 eV
energy without entropy = -383.32078474 energy(sigma->0) = -383.29925679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3192592E-01 (-0.8549741E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1558908 magnetization
Broyden mixing:
rms(total) = 0.79842E-01 rms(broyden)= 0.79717E-01
rms(prec ) = 0.95557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
2.2960 1.2137 0.8515 0.8515 0.8996 0.6689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21131.32454123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45850794
PAW double counting = 19027.17767718 -18882.86354419
entropy T*S EENTRO = 0.04503267
eigenvalues EBANDS = -2214.81611845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25656690 eV
energy without entropy = -383.30159957 energy(sigma->0) = -383.27157779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1520430E-01 (-0.1234106E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1550114 magnetization
Broyden mixing:
rms(total) = 0.70209E-01 rms(broyden)= 0.70042E-01
rms(prec ) = 0.84762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
2.1203 1.7789 1.1331 1.1331 0.8788 0.8788 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21137.35726147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57638074
PAW double counting = 19033.07157707 -18888.74355367
entropy T*S EENTRO = 0.05025142
eigenvalues EBANDS = -2208.90517588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24136260 eV
energy without entropy = -383.29161403 energy(sigma->0) = -383.25811308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3138744E-02 (-0.2675186E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1524828 magnetization
Broyden mixing:
rms(total) = 0.11199E+00 rms(broyden)= 0.11178E+00
rms(prec ) = 0.12561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
2.2329 2.2329 1.1330 1.1330 0.8853 0.6177 0.6177 0.3283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21156.62324524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88647818
PAW double counting = 19005.52029717 -18861.13129076
entropy T*S EENTRO = 0.05070168
eigenvalues EBANDS = -2190.00758407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23822386 eV
energy without entropy = -383.28892554 energy(sigma->0) = -383.25512442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3042786E-01 (-0.1171162E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1542341 magnetization
Broyden mixing:
rms(total) = 0.58019E-01 rms(broyden)= 0.57715E-01
rms(prec ) = 0.66868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
2.3806 2.3806 1.0783 1.0783 0.8047 0.8047 0.5061 0.5061 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21165.76281722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01324714
PAW double counting = 18990.93216238 -18846.51699432
entropy T*S EENTRO = 0.04941249
eigenvalues EBANDS = -2180.98922566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20779600 eV
energy without entropy = -383.25720850 energy(sigma->0) = -383.22426683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6443406E-03 (-0.2382907E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1512902 magnetization
Broyden mixing:
rms(total) = 0.34139E-01 rms(broyden)= 0.33930E-01
rms(prec ) = 0.43521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
2.6763 2.6763 1.1001 1.1001 0.9642 0.8460 0.8460 0.4661 0.4661 0.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21171.45785733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10347907
PAW double counting = 18987.01311040 -18842.58950354
entropy T*S EENTRO = 0.05137667
eigenvalues EBANDS = -2175.39417611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20715166 eV
energy without entropy = -383.25852834 energy(sigma->0) = -383.22427722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5344339E-03 (-0.8621686E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1499727 magnetization
Broyden mixing:
rms(total) = 0.19876E-01 rms(broyden)= 0.19806E-01
rms(prec ) = 0.26597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
3.0381 2.5304 1.2073 1.2073 1.0002 1.0002 0.7780 0.7780 0.4774 0.4774
0.3248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21185.53706404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30014658
PAW double counting = 18975.90199785 -18831.45874607
entropy T*S EENTRO = 0.05026836
eigenvalues EBANDS = -2161.53070796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20768610 eV
energy without entropy = -383.25795445 energy(sigma->0) = -383.22444221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7199592E-02 (-0.6607566E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1477038 magnetization
Broyden mixing:
rms(total) = 0.17237E-01 rms(broyden)= 0.17180E-01
rms(prec ) = 0.22439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
3.2287 2.5230 1.2671 1.2671 0.9611 0.9611 0.7536 0.7536 0.4676 0.4676
0.5782 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21193.26602542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38241041
PAW double counting = 18968.15749060 -18823.71147470
entropy T*S EENTRO = 0.04935700
eigenvalues EBANDS = -2153.89306276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21488569 eV
energy without entropy = -383.26424269 energy(sigma->0) = -383.23133802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5347410E-02 (-0.2349148E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1483913 magnetization
Broyden mixing:
rms(total) = 0.10962E-01 rms(broyden)= 0.10927E-01
rms(prec ) = 0.15219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
3.7087 2.4719 1.3591 1.3591 0.9970 0.9970 1.0523 1.0127 0.6643 0.6643
0.4712 0.4712 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21197.39216428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40419647
PAW double counting = 18958.49149143 -18814.04008350
entropy T*S EENTRO = 0.05031504
eigenvalues EBANDS = -2149.80040744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22023310 eV
energy without entropy = -383.27054814 energy(sigma->0) = -383.23700478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1090662E-01 (-0.2281282E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1484294 magnetization
Broyden mixing:
rms(total) = 0.79583E-02 rms(broyden)= 0.79559E-02
rms(prec ) = 0.10344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
4.9340 2.5108 2.1584 1.3502 1.0564 1.0564 0.9982 0.8476 0.8476 0.6544
0.6544 0.4685 0.4685 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21204.97655382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45034369
PAW double counting = 18951.30014899 -18806.84372299
entropy T*S EENTRO = 0.05011383
eigenvalues EBANDS = -2142.27788859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23113972 eV
energy without entropy = -383.28125355 energy(sigma->0) = -383.24784433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8275441E-02 (-0.1402868E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1484957 magnetization
Broyden mixing:
rms(total) = 0.92222E-02 rms(broyden)= 0.92127E-02
rms(prec ) = 0.10567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
5.7810 2.6052 2.3822 1.3910 1.1638 1.1638 1.0443 1.0443 0.8185 0.8185
0.7100 0.7100 0.4697 0.4697 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21210.07232149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47170002
PAW double counting = 18944.79456520 -18800.33583504
entropy T*S EENTRO = 0.05060890
eigenvalues EBANDS = -2137.21455194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23941516 eV
energy without entropy = -383.29002407 energy(sigma->0) = -383.25628480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7355624E-02 (-0.1386563E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1480792 magnetization
Broyden mixing:
rms(total) = 0.51627E-02 rms(broyden)= 0.51527E-02
rms(prec ) = 0.59594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
5.8857 2.6235 2.4383 1.3200 1.3200 1.2407 1.0075 1.0075 0.8290 0.8290
0.4697 0.4697 0.6647 0.6647 0.6610 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21212.22134189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47239340
PAW double counting = 18946.26432555 -18801.80678616
entropy T*S EENTRO = 0.05035285
eigenvalues EBANDS = -2135.07213372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24677079 eV
energy without entropy = -383.29712364 energy(sigma->0) = -383.26355507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2844295E-02 (-0.2875283E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1478053 magnetization
Broyden mixing:
rms(total) = 0.41447E-02 rms(broyden)= 0.41348E-02
rms(prec ) = 0.46584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
6.1548 2.7856 2.5294 1.5617 1.5617 0.9044 0.9044 1.1059 1.0193 1.0193
0.7176 0.7176 0.7169 0.7169 0.4696 0.4696 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21212.61839385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47093240
PAW double counting = 18949.17321051 -18804.71622691
entropy T*S EENTRO = 0.05011887
eigenvalues EBANDS = -2134.67567527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24961508 eV
energy without entropy = -383.29973395 energy(sigma->0) = -383.26632137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3248880E-02 (-0.1843694E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1476763 magnetization
Broyden mixing:
rms(total) = 0.22802E-02 rms(broyden)= 0.22791E-02
rms(prec ) = 0.27188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
7.0046 3.2858 2.3223 1.7458 1.7458 1.1757 0.9567 0.9567 0.9612 0.9612
0.9224 0.8244 0.8244 0.6800 0.6800 0.4696 0.4696 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.20062676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46938915
PAW double counting = 18953.46743470 -18809.01093218
entropy T*S EENTRO = 0.05011458
eigenvalues EBANDS = -2134.09466263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25286396 eV
energy without entropy = -383.30297855 energy(sigma->0) = -383.26956882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3024150E-02 (-0.1760423E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1478636 magnetization
Broyden mixing:
rms(total) = 0.27607E-02 rms(broyden)= 0.27574E-02
rms(prec ) = 0.31284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
7.3195 3.5725 2.2526 2.2526 1.4433 0.9553 0.9553 1.1102 1.1102 0.4696
0.4696 0.9977 0.9279 0.9279 0.7633 0.7633 0.7012 0.7012 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.58086812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46067793
PAW double counting = 18955.04310204 -18810.58573647
entropy T*S EENTRO = 0.04999959
eigenvalues EBANDS = -2133.70948226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25588811 eV
energy without entropy = -383.30588770 energy(sigma->0) = -383.27255464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1163149E-02 (-0.3813381E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1478387 magnetization
Broyden mixing:
rms(total) = 0.16353E-02 rms(broyden)= 0.16341E-02
rms(prec ) = 0.18440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5372
7.6834 3.9758 2.3529 2.3529 1.5137 1.5137 1.0462 1.0462 1.1574 1.1574
0.4696 0.4696 0.9337 0.9337 0.8952 0.7790 0.7790 0.6799 0.6799 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.70695880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45904208
PAW double counting = 18955.68942216 -18811.23195954
entropy T*S EENTRO = 0.05007797
eigenvalues EBANDS = -2133.58309432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25705126 eV
energy without entropy = -383.30712923 energy(sigma->0) = -383.27374392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1111639E-02 (-0.6506906E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1477954 magnetization
Broyden mixing:
rms(total) = 0.11806E-02 rms(broyden)= 0.11799E-02
rms(prec ) = 0.13117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
7.8378 4.4216 2.5227 2.5227 1.6278 1.6278 1.0256 1.0256 1.0998 1.0725
1.0725 0.9525 0.9525 0.4696 0.4696 0.8111 0.7596 0.7596 0.6879 0.6879
0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.77823008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45638339
PAW double counting = 18955.17509782 -18810.71747857
entropy T*S EENTRO = 0.05009704
eigenvalues EBANDS = -2133.51045168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25816290 eV
energy without entropy = -383.30825994 energy(sigma->0) = -383.27486191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4265578E-03 (-0.1148598E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1477938 magnetization
Broyden mixing:
rms(total) = 0.52032E-03 rms(broyden)= 0.51781E-03
rms(prec ) = 0.59949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
8.1716 4.6224 2.5935 2.5935 1.7542 1.7542 1.0926 1.0926 1.0952 1.0952
1.0039 1.0039 0.9474 0.9474 0.4696 0.4696 0.3244 0.8731 0.7599 0.7599
0.6840 0.6840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.80853178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45579488
PAW double counting = 18955.16666851 -18810.70909715
entropy T*S EENTRO = 0.05013357
eigenvalues EBANDS = -2133.47997667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25858946 eV
energy without entropy = -383.30872303 energy(sigma->0) = -383.27530065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2286702E-03 (-0.1829857E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1478924 magnetization
Broyden mixing:
rms(total) = 0.60213E-03 rms(broyden)= 0.60032E-03
rms(prec ) = 0.66117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
8.2170 5.0261 2.5759 2.5759 1.7455 1.7455 1.0841 1.0841 1.1982 1.1982
0.9377 0.9377 1.0125 0.9993 0.9993 0.4696 0.4696 0.3244 0.8165 0.7671
0.7671 0.6850 0.6850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.84594640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45567011
PAW double counting = 18955.09559735 -18810.63805525
entropy T*S EENTRO = 0.05015589
eigenvalues EBANDS = -2133.44265901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25881813 eV
energy without entropy = -383.30897402 energy(sigma->0) = -383.27553676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9292849E-04 (-0.2620379E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1478414 magnetization
Broyden mixing:
rms(total) = 0.26433E-03 rms(broyden)= 0.26398E-03
rms(prec ) = 0.30942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6059
8.4698 5.1905 2.7507 2.4626 2.0450 2.0450 1.0768 1.0768 1.2861 1.2861
0.4696 0.4696 0.3244 0.9592 0.9592 0.9964 0.9964 0.9805 0.9805 0.8238
0.7627 0.7627 0.6839 0.6839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.86058899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45598403
PAW double counting = 18955.22429489 -18810.76699879
entropy T*S EENTRO = 0.05013691
eigenvalues EBANDS = -2133.42815828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25891106 eV
energy without entropy = -383.30904797 energy(sigma->0) = -383.27562336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1045976E-03 (-0.3718733E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1478007 magnetization
Broyden mixing:
rms(total) = 0.24709E-03 rms(broyden)= 0.24676E-03
rms(prec ) = 0.27957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6335
8.4536 5.8485 3.1832 2.3935 2.3935 1.6258 1.6258 1.0390 1.0390 1.1923
1.1923 0.9442 0.9442 0.4696 0.4696 0.3244 1.0437 1.0437 0.9229 0.9229
0.8684 0.7650 0.7650 0.6839 0.6839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.88431785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45610057
PAW double counting = 18954.97795781 -18810.52069575
entropy T*S EENTRO = 0.05014123
eigenvalues EBANDS = -2133.40462083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25901565 eV
energy without entropy = -383.30915688 energy(sigma->0) = -383.27572940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5873477E-04 (-0.1906658E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1478054 magnetization
Broyden mixing:
rms(total) = 0.26863E-03 rms(broyden)= 0.26820E-03
rms(prec ) = 0.30344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
8.6023 5.9732 3.4507 2.3661 2.3661 1.8611 1.8611 1.0639 1.0639 1.1993
1.1993 0.9998 0.9998 1.0412 1.0412 0.9972 0.9972 0.4696 0.4696 0.3244
0.8720 0.8378 0.7672 0.7672 0.6831 0.6831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.88786917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45600948
PAW double counting = 18954.88278508 -18810.42549008
entropy T*S EENTRO = 0.05015388
eigenvalues EBANDS = -2133.40108274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25907439 eV
energy without entropy = -383.30922827 energy(sigma->0) = -383.27579235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2372133E-04 (-0.1173160E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1478327 magnetization
Broyden mixing:
rms(total) = 0.19073E-03 rms(broyden)= 0.19055E-03
rms(prec ) = 0.20711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
8.6559 6.2017 3.5522 2.4553 2.4553 1.9611 1.9611 1.0425 1.0425 1.2038
1.2038 1.2108 1.2108 0.9717 0.9717 0.4696 0.4696 0.3244 0.9394 0.9394
0.9243 0.8589 0.8589 0.7676 0.7676 0.6835 0.6835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.89020144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45583253
PAW double counting = 18954.84182854 -18810.38443795
entropy T*S EENTRO = 0.05014452
eigenvalues EBANDS = -2133.39868348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25909811 eV
energy without entropy = -383.30924263 energy(sigma->0) = -383.27581295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1464171E-04 (-0.4727236E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1478319 magnetization
Broyden mixing:
rms(total) = 0.13317E-03 rms(broyden)= 0.13306E-03
rms(prec ) = 0.14251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6706
8.6753 6.4409 3.8364 2.6783 2.3821 2.0025 2.0025 1.0327 1.0327 1.2549
1.2549 1.0430 1.0430 0.4696 0.4696 0.3244 1.1766 1.1019 1.1019 0.9828
0.9828 0.6833 0.6833 0.7675 0.7675 0.8895 0.8895 0.8076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.89484381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45584444
PAW double counting = 18954.83568844 -18810.37830894
entropy T*S EENTRO = 0.05014148
eigenvalues EBANDS = -2133.39405353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25911275 eV
energy without entropy = -383.30925423 energy(sigma->0) = -383.27582658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8983672E-05 (-0.3949062E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1478319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14856.82471358
-Hartree energ DENC = -21213.89886043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45588611
PAW double counting = 18954.81298792 -18810.35561593
entropy T*S EENTRO = 0.05014113
eigenvalues EBANDS = -2133.39007971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25912173 eV
energy without entropy = -383.30926287 energy(sigma->0) = -383.27583545
--------------------------------------------------------------------------------------------------------
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 -57.5775 2 -57.4170 3 -57.9609 4 -57.6519 5 -57.5480
6 -58.0307 7 -93.0609 8 -93.5157 9 -93.0469 10 -92.7710
11 -92.7512 12 -93.1901 13 -93.5851 14 -93.1271 15 -92.8132
16 -92.7756 17 -79.3602 18 -79.7038 19 -80.4248 20 -80.2395
21 -79.5430 22 -79.8062 23 -80.5097 24 -80.3109 25 -71.9681
26 -72.1834 27 -72.2817 28 -71.9189 29 -72.1372 30 -72.2932
31 -41.6933 32 -41.6005 33 -43.4066 34 -41.2117 35 -41.1673
36 -41.2736 37 -41.7596 38 -41.7933 39 -41.7269 40 -44.7507
41 -44.6874 42 -39.7442 43 -39.7279 44 -39.6981 45 -39.7665
46 -39.6967 47 -39.7675 48 -42.8880 49 -42.9095 50 -42.8834
51 -43.0222 52 -41.7707 53 -41.6889 54 -43.5487 55 -41.5141
56 -41.4813 57 -41.5093 58 -41.8279 59 -41.8532 60 -41.8018
61 -44.8275 62 -44.7512 63 -39.9276 64 -39.8126 65 -39.8293
66 -39.8099 67 -39.7373 68 -39.7969 69 -42.8897 70 -42.8958
71 -43.0103 72 -43.0278
E-fermi : -5.1605 XC(G=0): -1.0251 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0731 2.00000
2 -25.0021 2.00000
3 -24.5282 2.00000
4 -24.4459 2.00000
5 -24.1638 2.00000
6 -24.0544 2.00000
7 -23.6513 2.00000
8 -23.5221 2.00000
9 -20.5805 2.00000
10 -20.4973 2.00000
11 -20.3330 2.00000
12 -20.2932 2.00000
13 -19.5521 2.00000
14 -19.5410 2.00000
15 -17.3133 2.00000
16 -17.2214 2.00000
17 -16.8604 2.00000
18 -16.6928 2.00000
19 -16.4582 2.00000
20 -16.2680 2.00000
21 -13.7243 2.00000
22 -13.5886 2.00000
23 -13.3779 2.00000
24 -13.2249 2.00000
25 -12.8220 2.00000
26 -12.7472 2.00000
27 -12.5763 2.00000
28 -12.5074 2.00000
29 -12.2721 2.00000
30 -12.1412 2.00000
31 -11.7015 2.00000
32 -11.6399 2.00000
33 -11.4198 2.00000
34 -11.3542 2.00000
35 -11.2915 2.00000
36 -11.2888 2.00000
37 -10.5644 2.00000
38 -10.5177 2.00000
39 -10.2530 2.00000
40 -10.1709 2.00000
41 -10.0361 2.00000
42 -9.9172 2.00000
43 -9.8674 2.00000
44 -9.7782 2.00000
45 -9.6818 2.00000
46 -9.6516 2.00000
47 -9.6004 2.00000
48 -9.5456 2.00000
49 -9.4396 2.00000
50 -9.4025 2.00000
51 -9.3118 2.00000
52 -9.2129 2.00000
53 -9.1666 2.00000
54 -9.0929 2.00000
55 -9.0669 2.00000
56 -8.9292 2.00000
57 -8.8214 2.00000
58 -8.7028 2.00000
59 -8.6349 2.00000
60 -8.6261 2.00000
61 -8.4741 2.00000
62 -8.4483 2.00000
63 -8.2159 2.00000
64 -8.1593 2.00000
65 -8.1135 2.00000
66 -8.0602 2.00000
67 -7.9194 2.00000
68 -7.9136 2.00000
69 -7.8641 2.00000
70 -7.7828 2.00000
71 -7.5422 2.00000
72 -7.4529 2.00000
73 -7.4420 2.00000
74 -7.3425 2.00000
75 -7.1973 2.00000
76 -7.1189 2.00000
77 -7.0429 2.00000
78 -7.0276 2.00000
79 -6.8813 2.00000
80 -6.8439 2.00000
81 -6.7897 2.00000
82 -6.7226 2.00000
83 -6.7169 2.00000
84 -6.5564 2.00000
85 -6.1152 2.00000
86 -6.0457 2.00000
87 -5.9429 2.00000
88 -5.8853 2.00000
89 -5.3737 2.06137
90 -5.3545 2.04339
91 -5.3306 2.00362
92 -5.2929 1.89162
93 -0.8348 -0.00000
94 -0.7573 -0.00000
95 -0.3776 -0.00000
96 -0.2893 -0.00000
97 -0.1865 -0.00000
98 -0.1076 -0.00000
99 -0.0404 -0.00000
100 0.0076 -0.00000
101 0.1563 -0.00000
102 0.2623 0.00000
103 0.2861 0.00000
104 0.3475 0.00000
105 0.3877 0.00000
106 0.4139 0.00000
107 0.5286 0.00000
108 0.5536 0.00000
109 0.5795 0.00000
110 0.6200 0.00000
111 0.6689 0.00000
112 0.6786 0.00000
113 0.6875 0.00000
114 0.7117 0.00000
115 0.7507 0.00000
116 0.7895 0.00000
117 0.8119 0.00000
118 0.8265 0.00000
119 0.8514 0.00000
120 0.8648 0.00000
121 0.9161 0.00000
122 0.9244 0.00000
123 0.9501 0.00000
124 1.0590 0.00000
125 1.0801 0.00000
126 1.0848 0.00000
127 1.0979 0.00000
128 1.1282 0.00000
129 1.1563 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.102 0.204 -0.040 0.015 0.032 -0.006
-3.066 1.326 -0.077 -0.160 0.038 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ 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 4948.46547 4290.93237 5617.41411 689.01495 -459.40848 1310.65352
Hartree 6904.89595 6430.09301 7878.91319 587.52928 -388.38132 1258.31931
E(xc) -723.93745 -724.35080 -724.10090 0.27937 -0.29567 0.03838
Local -13844.01340-12710.44955-15464.59441 -1269.01728 825.95751 -2570.92352
n-local -65.05069 -62.74233 -64.80350 -0.28237 -0.29316 -2.07719
augment 10.91116 10.18652 10.08366 -0.33897 1.45728 -0.00745
Kinetic 2746.88195 2742.79774 2723.74597 -6.73172 21.16702 4.75817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0842538 -10.7703048 -10.5791265 0.4532728 0.2031696 0.7612141
in kB -1.6171762 -1.9173265 -1.8832930 0.0806915 0.0361682 0.1355111
external PRESSURE = -1.8059319 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.309E+02 -.107E+03 -.996E+02 0.295E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 0.898E-04 -.365E-04 0.851E-04
0.599E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.302E+00 -.302E+01 -.266E+00 0.123E-03 -.300E-05 0.564E-04
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.249E+00 0.675E-04 0.202E-04 0.215E-04
-.134E+03 -.322E+02 -.105E+03 0.131E+03 0.324E+02 0.102E+03 0.270E+01 -.139E+00 0.259E+01 -.801E-04 0.992E-04 -.322E-04
0.567E+02 -.689E+02 -.102E+03 -.539E+02 0.681E+02 0.101E+03 -.271E+01 0.110E+01 0.131E+01 -.347E-03 0.131E-03 -.110E-03
0.510E+02 -.153E+03 -.632E+02 -.488E+02 0.151E+03 0.620E+02 -.222E+01 0.165E+01 0.125E+01 -.754E-04 -.119E-03 0.648E-04
0.867E+02 0.550E+02 -.822E+00 -.889E+02 -.568E+02 -.764E+00 0.216E+01 0.182E+01 0.158E+01 0.129E-03 -.393E-04 0.737E-04
0.119E+03 0.231E+02 -.217E+02 -.119E+03 -.259E+02 0.234E+02 0.149E+00 0.286E+01 -.163E+01 0.992E-04 -.526E-04 0.446E-04
-.175E+02 -.159E+03 0.267E+02 0.191E+02 0.162E+03 -.279E+02 -.165E+01 -.245E+01 0.122E+01 0.359E-03 -.208E-03 0.199E-03
-.365E+02 0.992E+02 0.786E+02 0.379E+02 -.999E+02 -.796E+02 -.141E+01 0.461E+00 0.991E+00 -.320E-03 0.306E-03 0.948E-04
0.222E+02 0.164E+03 -.776E+02 -.224E+02 -.166E+03 0.791E+02 0.291E+00 0.213E+01 -.153E+01 -.366E-04 0.341E-03 -.597E-04
-.439E+02 -.536E+02 -.457E+02 0.423E+02 0.563E+02 0.465E+02 0.178E+01 -.267E+01 -.865E+00 -.233E-03 0.289E-03 -.179E-03
-.445E+02 -.908E+02 -.560E+02 0.424E+02 0.904E+02 0.586E+02 0.202E+01 0.358E+00 -.265E+01 -.139E-03 -.115E-03 -.273E-04
-.215E+03 0.103E+03 0.511E+02 0.217E+03 -.105E+03 -.525E+02 -.187E+01 0.245E+01 0.150E+01 0.319E-03 0.117E-03 -.287E-03
0.487E+02 0.104E+03 0.898E+02 -.505E+02 -.105E+03 -.915E+02 0.173E+01 0.729E+00 0.184E+01 -.306E-03 -.597E-04 -.270E-03
0.682E+02 0.115E+03 -.105E+03 -.697E+02 -.115E+03 0.107E+03 0.166E+01 0.232E+00 -.134E+01 -.494E-03 -.303E-04 -.778E-04
-.818E+02 -.654E+02 0.262E+03 0.118E+03 0.628E+02 -.272E+03 -.360E+02 0.257E+01 0.104E+02 0.152E-03 -.832E-04 0.931E-04
0.814E+02 -.558E+02 -.103E+03 -.883E+02 0.529E+02 0.121E+03 0.693E+01 0.283E+01 -.177E+02 0.390E-03 -.130E-03 0.249E-03
0.677E+02 -.111E+03 0.243E+03 -.339E+02 0.102E+03 -.241E+03 -.338E+02 0.871E+01 -.171E+01 0.118E-03 -.126E-03 0.208E-04
0.237E+03 -.228E+03 -.517E+02 -.221E+03 0.261E+03 0.431E+02 -.159E+02 -.332E+02 0.862E+01 0.962E-04 -.163E-03 0.134E-03
-.444E+02 0.177E+02 0.298E+03 0.295E+02 -.465E+02 -.316E+03 0.149E+02 0.288E+02 0.185E+02 -.247E-03 0.777E-04 -.230E-03
-.218E+03 0.467E+02 -.841E+02 0.223E+03 -.453E+02 0.988E+02 -.538E+01 -.148E+01 -.148E+02 -.296E-05 0.338E-03 -.283E-03
-.894E+02 -.122E+03 0.252E+03 0.787E+02 0.892E+02 -.257E+03 0.107E+02 0.327E+02 0.557E+01 -.103E-03 -.137E-03 -.102E-03
-.313E+03 -.173E+03 -.279E+02 0.339E+03 0.159E+03 0.455E+01 -.264E+02 0.139E+02 0.233E+02 -.214E-03 -.143E-03 0.495E-04
0.458E+01 0.512E+02 -.746E+01 -.486E+01 -.528E+02 0.805E+01 0.122E+00 0.164E+01 -.538E+00 0.100E-03 0.155E-03 0.149E-03
0.102E+03 0.416E+02 -.205E+03 -.101E+03 -.568E+02 0.208E+03 -.110E+01 0.153E+02 -.319E+01 0.456E-04 0.885E-05 -.128E-03
0.359E+02 -.120E+03 0.784E+02 -.494E+02 0.121E+03 -.832E+02 0.135E+02 -.174E+00 0.452E+01 -.523E-03 0.339E-04 -.943E-04
-.483E+02 0.134E+03 0.560E+00 0.472E+02 -.135E+03 -.387E+00 0.973E+00 0.717E+00 -.414E+00 -.160E-03 0.957E-04 -.324E-03
-.729E+02 0.811E+02 -.213E+03 0.594E+02 -.864E+02 0.219E+03 0.133E+02 0.530E+01 -.581E+01 0.921E-04 0.112E-03 -.449E-04
-.763E+02 0.186E+03 0.102E+03 0.625E+02 -.187E+03 -.108E+03 0.138E+02 0.127E+01 0.600E+01 -.323E-04 0.229E-04 -.428E-04
0.445E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.188E-04 -.943E-06 0.324E-04
0.978E+01 -.738E+02 -.428E+02 -.864E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.213E-04 -.156E-04 0.286E-04
0.461E+02 -.462E+02 0.775E+02 -.522E+02 0.496E+02 -.815E+02 0.615E+01 -.334E+01 0.395E+01 0.227E-04 -.127E-04 -.201E-05
0.272E+02 0.632E+02 -.495E+02 -.279E+02 -.655E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.376E-04 0.394E-05 0.181E-04
-.355E+02 0.600E+02 0.340E+02 0.402E+02 -.619E+02 -.360E+02 -.465E+01 0.189E+01 0.197E+01 0.307E-04 0.421E-06 0.207E-04
0.499E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.302E-04 -.483E-05 0.521E-05
0.722E+02 0.144E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.389E+01 -.549E+00 0.367E+01 0.563E-05 0.444E-05 -.115E-04
0.571E+02 0.406E+02 -.475E+02 -.593E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.710E-05 0.517E-05 0.319E-04
0.343E+01 0.677E+02 0.277E+02 -.178E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.289E-04 -.569E-05 -.580E-05
0.648E+02 -.602E+02 0.934E+02 -.693E+02 0.642E+02 -.990E+02 0.458E+01 -.401E+01 0.567E+01 0.152E-04 -.151E-04 -.175E-04
0.114E+03 0.254E+00 -.450E+02 -.121E+03 -.213E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 -.263E-04 -.249E-04 0.466E-04
-.107E+02 -.345E+02 0.492E+02 0.117E+02 0.354E+02 -.520E+02 -.102E+01 -.866E+00 0.286E+01 0.541E-04 -.291E-04 0.605E-04
0.971E+01 -.630E+02 -.273E+02 -.977E+01 0.654E+02 0.292E+02 0.650E-01 -.245E+01 -.189E+01 0.491E-04 -.648E-04 0.126E-04
-.893E+01 0.414E+02 -.877E+01 0.104E+02 -.434E+02 0.103E+02 -.147E+01 0.210E+01 -.159E+01 -.129E-03 0.785E-04 -.383E-04
-.436E+01 0.231E+02 0.583E+02 0.450E+01 -.239E+02 -.614E+02 -.147E+00 0.729E+00 0.302E+01 -.432E-04 0.574E-04 0.656E-04
0.273E+02 0.602E+02 -.182E+01 -.292E+02 -.622E+02 0.582E+00 0.193E+01 0.205E+01 0.125E+01 0.337E-04 0.640E-04 0.171E-04
-.147E+02 0.445E+02 -.327E+02 0.172E+02 -.459E+02 0.339E+02 -.246E+01 0.146E+01 -.123E+01 -.719E-04 0.758E-04 -.524E-04
0.871E+02 -.191E+02 -.265E+02 -.938E+02 0.214E+02 0.254E+02 0.674E+01 -.224E+01 0.112E+01 0.126E-03 -.289E-04 0.359E-05
-.176E+02 -.432E+02 -.794E+02 0.210E+02 0.474E+02 0.841E+02 -.338E+01 -.421E+01 -.474E+01 -.527E-04 -.538E-04 -.109E-03
-.362E+02 -.384E+02 0.713E+02 0.408E+02 0.404E+02 -.759E+02 -.482E+01 -.214E+01 0.468E+01 -.159E-03 -.390E-04 0.780E-04
0.838E+01 -.549E+02 -.586E+02 -.753E+01 0.580E+02 0.646E+02 -.121E+01 -.321E+01 -.626E+01 -.936E-04 -.719E-04 -.135E-03
-.218E+02 -.110E+02 -.861E+02 0.213E+02 0.111E+02 0.913E+02 0.552E+00 -.105E+00 -.522E+01 -.244E-04 0.293E-04 0.719E-05
-.951E+02 0.158E+02 -.784E+01 0.100E+03 -.176E+02 0.700E+01 -.490E+01 0.182E+01 0.843E+00 -.186E-04 0.218E-04 -.121E-04
-.378E+02 -.633E+02 0.751E+02 0.408E+02 0.701E+02 -.780E+02 -.297E+01 -.683E+01 0.286E+01 -.461E-04 -.355E-04 -.202E-04
0.118E+02 -.552E+01 -.844E+02 -.118E+02 0.447E+01 0.902E+02 0.104E+00 0.104E+01 -.544E+01 -.734E-04 0.531E-04 -.245E-04
0.315E+02 0.242E+02 0.199E+00 -.345E+02 -.281E+02 -.249E+01 0.325E+01 0.377E+01 0.242E+01 -.118E-03 0.578E-04 -.499E-04
0.370E+02 -.693E+02 -.117E+02 -.389E+02 0.737E+02 0.110E+02 0.209E+01 -.467E+01 0.799E+00 -.606E-04 -.323E-04 -.139E-04
0.105E+02 -.825E+02 0.140E+02 -.107E+02 0.875E+02 -.161E+02 0.168E+00 -.494E+01 0.214E+01 -.176E-04 -.287E-04 0.105E-04
0.352E+01 -.361E+02 -.737E+02 -.329E+01 0.366E+02 0.790E+02 -.230E+00 -.556E+00 -.532E+01 -.179E-04 -.205E-04 0.495E-04
0.613E+02 -.161E+02 -.396E+00 -.660E+02 0.138E+02 -.704E+00 0.474E+01 0.232E+01 0.110E+01 -.380E-04 -.385E-04 0.599E-05
-.363E+02 -.894E+02 0.869E+02 0.384E+02 0.956E+02 -.920E+02 -.205E+01 -.627E+01 0.503E+01 -.164E-04 -.322E-04 -.312E-04
-.380E+02 -.905E+02 -.710E+02 0.384E+02 0.966E+02 0.767E+02 -.346E+00 -.605E+01 -.568E+01 -.197E-04 0.306E-04 0.740E-04
-.481E+02 0.154E+02 0.517E+02 0.489E+02 -.155E+02 -.547E+02 -.735E+00 0.154E+00 0.299E+01 0.405E-04 0.295E-04 -.547E-04
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.266E+02 0.209E+02 -.243E+01 0.835E+00 -.171E+01 0.812E-04 0.210E-05 -.389E-04
0.361E+02 0.459E+02 0.609E+00 -.388E+02 -.472E+02 0.375E+00 0.263E+01 0.133E+01 -.984E+00 -.100E-03 -.120E-04 -.265E-04
0.551E+01 0.263E+01 0.537E+02 -.604E+01 -.865E+00 -.562E+02 0.543E+00 -.178E+01 0.247E+01 -.597E-04 0.383E-04 -.503E-04
0.338E+02 -.122E+01 -.304E+02 -.362E+02 0.329E+01 0.306E+02 0.233E+01 -.203E+01 -.216E+00 -.142E-03 0.604E-04 -.305E-04
0.170E+02 0.586E+02 -.258E+02 -.181E+02 -.615E+02 0.262E+02 0.109E+01 0.287E+01 -.418E+00 -.857E-04 -.569E-04 -.212E-04
-.297E+02 -.577E+02 -.559E+02 0.310E+02 0.646E+02 0.576E+02 -.130E+01 -.689E+01 -.167E+01 0.274E-04 0.218E-03 0.568E-04
-.769E+02 0.578E+02 -.452E+02 0.826E+02 -.620E+02 0.467E+02 -.568E+01 0.417E+01 -.148E+01 0.166E-03 -.105E-03 0.379E-04
-.712E+02 0.122E+02 0.651E+02 0.763E+02 -.107E+02 -.698E+02 -.515E+01 -.152E+01 0.477E+01 0.391E-04 0.268E-04 -.353E-04
-.360E+02 0.838E+02 -.328E+02 0.379E+02 -.892E+02 0.371E+02 -.196E+01 0.538E+01 -.431E+01 0.652E-05 -.305E-04 0.226E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.599E+02 -.317E+02 0.114E-12 0.199E-12 -.639E-13 -.393E+02 0.599E+02 0.317E+02 -.170E-02 0.801E-03 -.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46328 10.53614 4.89932 0.006894 -0.002727 -0.009971
8.02255 7.93291 4.16656 0.010020 -0.001855 0.004139
4.11625 9.11174 3.41808 0.005479 -0.008228 -0.000728
19.34289 12.77967 7.29025 0.034643 0.047870 0.022229
16.46191 11.62571 7.32297 0.031793 0.353872 -0.103513
17.84423 15.52251 7.28872 -0.003342 -0.016047 0.007245
8.08176 9.79656 4.27212 -0.007894 0.004420 -0.006442
5.06245 10.70589 3.68434 -0.001752 -0.002511 -0.002034
10.82614 10.78000 5.41323 -0.018815 0.014610 -0.014120
13.49083 9.49030 5.41843 -0.003378 -0.246258 -0.031133
11.25453 8.43993 7.28126 0.047065 -0.049251 -0.028217
18.16032 11.50419 6.57662 0.153753 0.026199 -0.082415
19.27232 14.51325 6.61840 -0.035296 -0.028235 -0.019796
19.06545 8.44921 6.51643 0.056332 0.094481 0.095252
17.12274 6.41861 5.46087 -0.050979 0.153259 0.084667
16.96076 7.34061 8.37820 0.217930 0.059454 0.366876
8.45980 10.45980 2.80523 0.003632 -0.024001 0.005856
9.28078 10.20256 5.33640 0.017295 0.008125 0.000327
5.79765 11.22291 2.27042 0.010424 0.001882 0.012118
4.00200 11.92848 4.08786 0.018658 -0.008738 -0.001885
18.08700 11.66852 4.92672 -0.031397 0.049604 0.087322
18.74831 10.01012 6.93656 0.041007 -0.096989 -0.022982
19.14257 14.29758 4.96077 0.021804 0.006344 -0.000191
20.69925 15.34004 6.85338 0.020470 0.022225 0.007707
11.86909 9.52213 6.03701 -0.157421 -0.016036 0.057559
10.38272 9.19418 8.56013 -0.042474 0.026933 0.028066
14.13395 11.08185 5.50144 0.032165 0.394238 -0.206937
17.70838 7.40943 6.79492 -0.047354 -0.114693 -0.240776
18.02616 7.71700 9.69252 -0.225172 -0.067511 -0.204162
18.17018 5.16996 4.90284 0.083600 -0.083183 -0.039236
6.11521 9.96402 5.77656 -0.002260 -0.001324 -0.000924
6.69841 11.55258 5.26213 0.003552 0.005727 -0.003956
7.69338 10.86056 2.34418 -0.008706 0.006443 -0.010728
7.86797 7.47363 5.15450 -0.000941 -0.004572 -0.001394
8.97434 7.55267 3.76491 -0.004342 -0.003213 0.004957
7.21939 7.59072 3.49619 -0.002649 0.002101 0.000951
3.32089 9.23528 2.66737 -0.005418 0.003773 -0.004430
3.65049 8.75658 4.35089 -0.002485 0.003320 -0.000357
4.78886 8.31572 3.06380 -0.006365 0.001404 0.001065
5.24313 11.68437 1.62204 -0.011622 0.008436 -0.008329
3.15089 11.68191 4.47909 -0.019425 -0.011568 0.011665
11.31678 11.17997 4.06455 -0.001928 0.001283 0.006557
10.79126 11.95733 6.32859 0.004159 -0.001194 0.004502
14.22190 8.44469 6.21355 -0.031182 0.081784 -0.055628
13.56474 9.14409 3.97290 -0.014353 -0.060405 -0.087227
10.31166 7.45488 6.67523 0.008955 0.016558 0.002876
12.44032 7.75330 7.86853 -0.013506 0.011388 -0.010300
9.43419 9.52407 8.39624 0.001173 -0.003360 -0.001527
10.86254 9.80192 9.22007 0.000920 0.006000 0.006409
14.84494 11.38503 4.82742 -0.224013 -0.125094 0.102749
14.31556 11.53083 6.40140 -0.361602 -0.066845 -0.307047
19.21811 12.81098 8.38705 0.004225 -0.003243 -0.022432
20.36435 12.40456 7.10425 0.031507 0.007925 -0.003108
18.45886 12.51701 4.60005 -0.029239 -0.052999 0.026596
16.45328 11.42907 8.39372 0.086795 -0.008384 0.387181
15.81124 10.88547 6.84382 0.300132 -0.133351 0.126575
16.01427 12.62639 7.14664 0.151538 -0.201115 0.080168
17.82145 16.53072 6.84817 -0.001811 0.012888 -0.006291
17.90585 15.63257 8.38306 -0.000815 0.002697 -0.004630
16.88192 15.03894 7.06096 0.008080 0.008842 0.002861
19.38335 15.04602 4.39174 -0.001100 -0.009321 0.002075
20.71051 16.04114 7.52239 0.000204 0.001346 -0.001397
19.41338 8.35016 5.06692 -0.007913 -0.001692 -0.018902
20.24261 8.04387 7.34026 -0.012827 0.012563 -0.018865
15.86728 5.78328 5.95547 0.014504 0.003045 0.000405
16.87526 7.28080 4.26842 0.009660 -0.018226 0.030217
15.85221 8.32893 8.48206 -0.051086 0.029887 0.011103
16.45099 5.95286 8.56398 -0.018123 -0.025226 -0.010961
18.22045 8.68900 9.91670 0.015189 0.014309 0.004271
18.83467 7.13348 9.88890 0.035252 -0.006613 0.006320
18.90961 5.39050 4.23944 -0.018159 0.002221 0.001387
18.45755 4.41434 5.52100 -0.011662 -0.003445 -0.007283
-----------------------------------------------------------------------------------
total drift: 0.008368 -0.044057 -0.004771
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2591217347 eV
energy without entropy= -383.3092628662 energy(sigma->0) = -383.27583545
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.675 1.515 0.017 2.208
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.991 0.243 1.914
11 0.679 0.981 0.235 1.896
12 0.666 0.963 0.337 1.966
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.274 1.913
15 0.679 0.980 0.235 1.894
16 0.680 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.946 0.010 4.200
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.197 0.006 3.177
26 0.963 2.236 0.014 3.213
27 0.967 2.234 0.014 3.214
28 0.975 2.197 0.006 3.178
29 0.961 2.236 0.014 3.211
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 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 0.158 0.004 0.000 0.162
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.164 0.002 0.000 0.166
56 0.162 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
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 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 747.100
User time (sec): 673.173
System time (sec): 73.928
Elapsed time (sec): 748.885
Maximum memory used (kb): 1307076.
Average memory used (kb): N/A
Minor page faults: 384565
Major page faults: 0
Voluntary context switches: 13101