iterations/neb0_image08_iter9_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:44:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.362 0.526 0.424- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.465 0.515 0.412- 39 1.09 37 1.10 38 1.10 8 1.82
4 0.580 0.357 0.308- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.518 0.395 0.464- 55 1.07 57 1.09 56 1.09 12 1.82
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.417 0.570 0.419- 20 1.65 19 1.67 3 1.82 1 1.85
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.328 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.575 0.390 0.426- 21 1.64 22 1.65 5 1.82 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.632 0.619 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.347 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.471 0.527- 9 1.64 7 1.65
19 0.419 0.612 0.515- 40 0.97 8 1.67
20 0.418 0.619 0.331- 41 0.97 8 1.65
21 0.604 0.341 0.493- 54 0.98 12 1.64
22 0.597 0.465 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.211- 62 0.97 13 1.67
25 0.218 0.398 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.442 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 16 1.75 15 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.73
30 0.685 0.639 0.633- 72 1.01 71 1.01 15 1.72
31 0.362 0.485 0.373- 1 1.10
32 0.337 0.563 0.402- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.521- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.413- 3 1.10
38 0.464 0.482 0.353- 3 1.10
39 0.465 0.481 0.470- 3 1.09
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.503 0.480- 9 1.49
44 0.169 0.322 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.500 0.426 0.417- 5 1.07
56 0.515 0.420 0.528- 5 1.09
57 0.499 0.349 0.465- 5 1.09
58 0.493 0.204 0.262- 6 1.10
59 0.494 0.281 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.50
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.597 0.587 0.267- 29 1.02
70 0.645 0.629 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.01
72 0.702 0.678 0.606- 30 1.01
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)
0.362332910 0.525734440 0.423580730
0.374930910 0.416760950 0.569978130
0.464635410 0.514690420 0.411943020
0.579633370 0.356979620 0.308344560
0.517967950 0.394886520 0.463851740
0.502786370 0.257261620 0.266794200
0.343245450 0.492732580 0.534575360
0.416547010 0.569831110 0.418825620
0.238032110 0.476292430 0.557247640
0.182350690 0.393326870 0.680540380
0.233996200 0.327594240 0.524673010
0.575430190 0.389601360 0.425775430
0.563698890 0.267868360 0.290458020
0.641268330 0.510251230 0.459048550
0.632361230 0.619227860 0.596539910
0.601819450 0.645118830 0.407397930
0.346562350 0.552937360 0.609817000
0.290327650 0.470633030 0.526651400
0.419153740 0.612256710 0.514706060
0.417584140 0.619416020 0.330847810
0.604066460 0.341238210 0.493475000
0.597269750 0.465433880 0.430202430
0.578984030 0.229195100 0.384681640
0.593381770 0.230939830 0.210523490
0.218406720 0.397613270 0.588698580
0.235218380 0.339920070 0.411075760
0.134823420 0.441597360 0.673392440
0.625620500 0.591359640 0.485832360
0.612870460 0.625947260 0.297310980
0.685069020 0.638910450 0.632719720
0.361877390 0.485304760 0.373481330
0.337397870 0.562833110 0.401541500
0.370319400 0.585146100 0.596772090
0.371594190 0.375746560 0.521498650
0.362265410 0.398685280 0.634478360
0.410650300 0.427722400 0.578292030
0.497930720 0.537986590 0.412632590
0.464247210 0.481747520 0.352968220
0.465079400 0.481468690 0.469649630
0.444390850 0.641594360 0.524639920
0.446195290 0.627627700 0.302956570
0.232267960 0.521999790 0.635234930
0.212533770 0.502910420 0.479522410
0.169485060 0.321592380 0.688683880
0.205404190 0.417641370 0.762434650
0.279916850 0.305930600 0.549631040
0.200863060 0.274212560 0.545032510
0.261639280 0.363992500 0.383197930
0.206740780 0.350659510 0.377146510
0.134660770 0.489193680 0.697117660
0.112178440 0.435667500 0.623589080
0.560212420 0.388722550 0.262286190
0.614962910 0.362108730 0.288726560
0.601964640 0.294252600 0.475915370
0.500021590 0.425557470 0.417248370
0.514715860 0.419919500 0.528359340
0.498974780 0.348559030 0.464832890
0.493451950 0.204158080 0.262165520
0.493529920 0.281399610 0.203406040
0.482373740 0.280121560 0.319580890
0.581655630 0.180866360 0.382450020
0.580192810 0.226849120 0.151812560
0.663252700 0.481595670 0.539699650
0.672944340 0.509997450 0.382346380
0.604659000 0.681202410 0.603043060
0.615820630 0.566111770 0.658121460
0.552029070 0.644220780 0.414619880
0.618768070 0.713971740 0.425086400
0.596536610 0.587257500 0.267229510
0.644597700 0.629390420 0.273037120
0.706281350 0.601797490 0.650509420
0.701873210 0.677846480 0.605599320
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)
0.36233291 0.52573444 0.42358073
0.37493091 0.41676095 0.56997813
0.46463541 0.51469042 0.41194302
0.57963337 0.35697962 0.30834456
0.51796795 0.39488652 0.46385174
0.50278637 0.25726162 0.26679420
0.34324545 0.49273258 0.53457536
0.41654701 0.56983111 0.41882562
0.23803211 0.47629243 0.55724764
0.18235069 0.39332687 0.68054038
0.23399620 0.32759424 0.52467301
0.57543019 0.38960136 0.42577543
0.56369889 0.26786836 0.29045802
0.64126833 0.51025123 0.45904855
0.63236123 0.61922786 0.59653991
0.60181945 0.64511883 0.40739793
0.34656235 0.55293736 0.60981700
0.29032765 0.47063303 0.52665140
0.41915374 0.61225671 0.51470606
0.41758414 0.61941602 0.33084781
0.60406646 0.34123821 0.49347500
0.59726975 0.46543388 0.43020243
0.57898403 0.22919510 0.38468164
0.59338177 0.23093983 0.21052349
0.21840672 0.39761327 0.58869858
0.23521838 0.33992007 0.41107576
0.13482342 0.44159736 0.67339244
0.62562050 0.59135964 0.48583236
0.61287046 0.62594726 0.29731098
0.68506902 0.63891045 0.63271972
0.36187739 0.48530476 0.37348133
0.33739787 0.56283311 0.40154150
0.37031940 0.58514610 0.59677209
0.37159419 0.37574656 0.52149865
0.36226541 0.39868528 0.63447836
0.41065030 0.42772240 0.57829203
0.49793072 0.53798659 0.41263259
0.46424721 0.48174752 0.35296822
0.46507940 0.48146869 0.46964963
0.44439085 0.64159436 0.52463992
0.44619529 0.62762770 0.30295657
0.23226796 0.52199979 0.63523493
0.21253377 0.50291042 0.47952241
0.16948506 0.32159238 0.68868388
0.20540419 0.41764137 0.76243465
0.27991685 0.30593060 0.54963104
0.20086306 0.27421256 0.54503251
0.26163928 0.36399250 0.38319793
0.20674078 0.35065951 0.37714651
0.13466077 0.48919368 0.69711766
0.11217844 0.43566750 0.62358908
0.56021242 0.38872255 0.26228619
0.61496291 0.36210873 0.28872656
0.60196464 0.29425260 0.47591537
0.50002159 0.42555747 0.41724837
0.51471586 0.41991950 0.52835934
0.49897478 0.34855903 0.46483289
0.49345195 0.20415808 0.26216552
0.49352992 0.28139961 0.20340604
0.48237374 0.28012156 0.31958089
0.58165563 0.18086636 0.38245002
0.58019281 0.22684912 0.15181256
0.66325270 0.48159567 0.53969965
0.67294434 0.50999745 0.38234638
0.60465900 0.68120241 0.60304306
0.61582063 0.56611177 0.65812146
0.55202907 0.64422078 0.41461988
0.61876807 0.71397174 0.42508640
0.59653661 0.58725750 0.26722951
0.64459770 0.62939042 0.27303712
0.70628135 0.60179749 0.65050942
0.70187321 0.67784648 0.60559932
position of ions in cartesian coordinates (Angst):
10.86998730 10.51468880 6.35371095
11.24792730 8.33521900 8.54967195
13.93906230 10.29380840 6.17914530
17.38900110 7.13959240 4.62516840
15.53903850 7.89773040 6.95777610
15.08359110 5.14523240 4.00191300
10.29736350 9.85465160 8.01863040
12.49641030 11.39662220 6.28238430
7.14096330 9.52584860 8.35871460
5.47052070 7.86653740 10.20810570
7.01988600 6.55188480 7.87009515
17.26290570 7.79202720 6.38663145
16.91096670 5.35736720 4.35687030
19.23804990 10.20502460 6.88572825
18.97083690 12.38455720 8.94809865
18.05458350 12.90237660 6.11096895
10.39687050 11.05874720 9.14725500
8.70982950 9.41266060 7.89977100
12.57461220 12.24513420 7.72059090
12.52752420 12.38832040 4.96271715
18.12199380 6.82476420 7.40212500
17.91809250 9.30867760 6.45303645
17.36952090 4.58390200 5.77022460
17.80145310 4.61879660 3.15785235
6.55220160 7.95226540 8.83047870
7.05655140 6.79840140 6.16613640
4.04470260 8.83194720 10.10088660
18.76861500 11.82719280 7.28748540
18.38611380 12.51894520 4.45966470
20.55207060 12.77820900 9.49079580
10.85632170 9.70609520 5.60221995
10.12193610 11.25666220 6.02312250
11.10958200 11.70292200 8.95158135
11.14782570 7.51493120 7.82247975
10.86796230 7.97370560 9.51717540
12.31950900 8.55444800 8.67438045
14.93792160 10.75973180 6.18948885
13.92741630 9.63495040 5.29452330
13.95238200 9.62937380 7.04474445
13.33172550 12.83188720 7.86959880
13.38585870 12.55255400 4.54434855
6.96803880 10.43999580 9.52852395
6.37601310 10.05820840 7.19283615
5.08455180 6.43184760 10.33025820
6.16212570 8.35282740 11.43651975
8.39750550 6.11861200 8.24446560
6.02589180 5.48425120 8.17548765
7.84917840 7.27985000 5.74796895
6.20222340 7.01319020 5.65719765
4.03982310 9.78387360 10.45676490
3.36535320 8.71335000 9.35383620
16.80637260 7.77445100 3.93429285
18.44888730 7.24217460 4.33089840
18.05893920 5.88505200 7.13873055
15.00064770 8.51114940 6.25872555
15.44147580 8.39839000 7.92539010
14.96924340 6.97118060 6.97249335
14.80355850 4.08316160 3.93248280
14.80589760 5.62799220 3.05109060
14.47121220 5.60243120 4.79371335
17.44966890 3.61732720 5.73675030
17.40578430 4.53698240 2.27718840
19.89758100 9.63191340 8.09549475
20.18833020 10.19994900 5.73519570
18.13977000 13.62404820 9.04564590
18.47461890 11.32223540 9.87182190
16.56087210 12.88441560 6.21929820
18.56304210 14.27943480 6.37629600
17.89609830 11.74515000 4.00844265
19.33793100 12.58780840 4.09555680
21.18844050 12.03594980 9.75764130
21.05619630 13.55692960 9.08398980
--------------------------------------------------------------------------------------------------------
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 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 4262 (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 : 322
total energy-change (2. order) : 0.1511689E+04 (-0.4357943E+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 = 15764.44362950
-Hartree energ DENC = -21275.15534186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52070592
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00679059
eigenvalues EBANDS = -1047.96360613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.68854902 eV
energy without entropy = 1511.69533961 energy(sigma->0) = 1511.69081255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1257832E+04 (-0.1179793E+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 = 15764.44362950
-Hartree energ DENC = -21275.15534186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52070592
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02516437
eigenvalues EBANDS = -2305.82772962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.85638050 eV
energy without entropy = 253.83121613 energy(sigma->0) = 253.84799238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6085082E+03 (-0.6042355E+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 = 15764.44362950
-Hartree energ DENC = -21275.15534186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52070592
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02232479
eigenvalues EBANDS = -2914.33307494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.65180440 eV
energy without entropy = -354.67412920 energy(sigma->0) = -354.65924600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7829676E+02 (-0.7795098E+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 = 15764.44362950
-Hartree energ DENC = -21275.15534186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52070592
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03040351
eigenvalues EBANDS = -2992.63791439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.94856513 eV
energy without entropy = -432.97896864 energy(sigma->0) = -432.95869964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1839660E+01 (-0.1836358E+01)
number of electron 184.0000050 magnetization
augmentation part 8.2942572 magnetization
Broyden mixing:
rms(total) = 0.42816E+01 rms(broyden)= 0.42791E+01
rms(prec ) = 0.44414E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -21275.15534186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.52070592
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03057858
eigenvalues EBANDS = -2994.47774979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78822546 eV
energy without entropy = -434.81880404 energy(sigma->0) = -434.79841832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4624422E+02 (-0.1490315E+02)
number of electron 184.0000043 magnetization
augmentation part 6.4108732 magnetization
Broyden mixing:
rms(total) = 0.20911E+01 rms(broyden)= 0.20903E+01
rms(prec ) = 0.21292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
1.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -21702.23334029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.83699132
PAW double counting = 10177.05911419 -10031.60165459
entropy T*S EENTRO = 0.04704811
eigenvalues EBANDS = -2541.33750326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.54400943 eV
energy without entropy = -388.59105754 energy(sigma->0) = -388.55969213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3550370E+01 (-0.1304689E+01)
number of electron 184.0000043 magnetization
augmentation part 6.1120777 magnetization
Broyden mixing:
rms(total) = 0.10430E+01 rms(broyden)= 0.10427E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
1.2960 1.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -21845.14850214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.14391636
PAW double counting = 15167.97464653 -15023.27331394
entropy T*S EENTRO = 0.04584406
eigenvalues EBANDS = -2402.42156544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.99363949 eV
energy without entropy = -385.03948355 energy(sigma->0) = -385.00892084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1432920E+01 (-0.2296388E+00)
number of electron 184.0000044 magnetization
augmentation part 6.2093572 magnetization
Broyden mixing:
rms(total) = 0.42490E+00 rms(broyden)= 0.42485E+00
rms(prec ) = 0.44302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
2.2845 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -21915.83060070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.10687767
PAW double counting = 17456.01675505 -17311.53100267
entropy T*S EENTRO = 0.01491156
eigenvalues EBANDS = -2334.02299564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56071964 eV
energy without entropy = -383.57563120 energy(sigma->0) = -383.56569016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5509472E+00 (-0.6178309E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1788507 magnetization
Broyden mixing:
rms(total) = 0.96845E-01 rms(broyden)= 0.96776E-01
rms(prec ) = 0.11569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
2.2640 1.0418 1.0418 1.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -21996.99399887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30808277
PAW double counting = 19166.59595752 -19022.41919103
entropy T*S EENTRO = 0.02554073
eigenvalues EBANDS = -2256.21149862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00977241 eV
energy without entropy = -383.03531314 energy(sigma->0) = -383.01828598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5634156E-01 (-0.1425274E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1670577 magnetization
Broyden mixing:
rms(total) = 0.73242E-01 rms(broyden)= 0.73173E-01
rms(prec ) = 0.88239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
2.2410 1.4335 1.0412 1.0412 0.7825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22018.47667407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85207832
PAW double counting = 19207.21100243 -19062.97895803
entropy T*S EENTRO = 0.04301791
eigenvalues EBANDS = -2235.28923249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95343085 eV
energy without entropy = -382.99644876 energy(sigma->0) = -382.96777015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1960216E-01 (-0.2654667E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1657288 magnetization
Broyden mixing:
rms(total) = 0.53714E-01 rms(broyden)= 0.53649E-01
rms(prec ) = 0.67994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.2193 1.6042 1.1259 1.1259 0.8747 0.6447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22029.02870859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05180094
PAW double counting = 19206.28062030 -19062.00480095
entropy T*S EENTRO = 0.04150780
eigenvalues EBANDS = -2224.95958329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93382870 eV
energy without entropy = -382.97533649 energy(sigma->0) = -382.94766463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1164694E-01 (-0.3266266E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1669493 magnetization
Broyden mixing:
rms(total) = 0.38775E-01 rms(broyden)= 0.38688E-01
rms(prec ) = 0.52376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
2.3198 2.3198 1.1117 1.1117 0.9077 0.9077 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22041.43344078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28265386
PAW double counting = 19206.81839508 -19062.50429804
entropy T*S EENTRO = 0.04350841
eigenvalues EBANDS = -2212.81433538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92218176 eV
energy without entropy = -382.96569017 energy(sigma->0) = -382.93668456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.6772168E-02 (-0.4026735E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1650193 magnetization
Broyden mixing:
rms(total) = 0.50767E-01 rms(broyden)= 0.50555E-01
rms(prec ) = 0.60602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
2.4566 2.4566 1.1224 1.1224 1.0719 0.7983 0.7983 0.3136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22057.13873729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55061087
PAW double counting = 19187.41667054 -19043.06233012
entropy T*S EENTRO = 0.04371127
eigenvalues EBANDS = -2197.41066994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91540959 eV
energy without entropy = -382.95912086 energy(sigma->0) = -382.92998001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1236393E-02 (-0.2441304E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1627032 magnetization
Broyden mixing:
rms(total) = 0.23454E-01 rms(broyden)= 0.23187E-01
rms(prec ) = 0.31596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.9666 2.5791 1.0906 1.0906 0.9696 0.9696 0.8819 0.5988 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22065.12552809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68092473
PAW double counting = 19181.67427442 -19037.30990710
entropy T*S EENTRO = 0.04547138
eigenvalues EBANDS = -2189.56474362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91417319 eV
energy without entropy = -382.95964458 energy(sigma->0) = -382.92933032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3586417E-02 (-0.1510445E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1618819 magnetization
Broyden mixing:
rms(total) = 0.20504E-01 rms(broyden)= 0.20422E-01
rms(prec ) = 0.26395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
3.0436 2.5663 1.2435 1.2435 0.9995 0.9995 0.8651 0.8651 0.4269 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22074.19913017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79828107
PAW double counting = 19162.78878887 -19018.40614091
entropy T*S EENTRO = 0.04505537
eigenvalues EBANDS = -2180.62994894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91775961 eV
energy without entropy = -382.96281499 energy(sigma->0) = -382.93277807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9944033E-02 (-0.9780473E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1604195 magnetization
Broyden mixing:
rms(total) = 0.14489E-01 rms(broyden)= 0.14433E-01
rms(prec ) = 0.19191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
3.8528 2.4997 1.8065 1.3365 1.0023 1.0140 1.0140 0.8539 0.8539 0.3996
0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22080.57597428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85324412
PAW double counting = 19154.98350545 -19010.60062090
entropy T*S EENTRO = 0.04630879
eigenvalues EBANDS = -2174.31950192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92770365 eV
energy without entropy = -382.97401243 energy(sigma->0) = -382.94313991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1216884E-01 (-0.3925649E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1606331 magnetization
Broyden mixing:
rms(total) = 0.13619E-01 rms(broyden)= 0.13558E-01
rms(prec ) = 0.16632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
4.2383 2.4565 2.1867 1.1416 1.1416 1.0434 1.0434 0.8074 0.8074 0.8067
0.4044 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22089.87282749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92171258
PAW double counting = 19140.15298377 -18995.76218885
entropy T*S EENTRO = 0.04965980
eigenvalues EBANDS = -2165.11454739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93987249 eV
energy without entropy = -382.98953229 energy(sigma->0) = -382.95642575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5522268E-02 (-0.2292010E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1605114 magnetization
Broyden mixing:
rms(total) = 0.94523E-02 rms(broyden)= 0.94282E-02
rms(prec ) = 0.11807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
4.2968 2.4648 2.2082 1.1302 1.1302 1.0439 1.0439 0.8103 0.7925 0.7925
0.4088 0.2845 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22092.81880551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93757723
PAW double counting = 19139.87141705 -18995.48094770
entropy T*S EENTRO = 0.05146929
eigenvalues EBANDS = -2162.19144020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94539475 eV
energy without entropy = -382.99686405 energy(sigma->0) = -382.96255118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2115023E-02 (-0.6007841E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1604703 magnetization
Broyden mixing:
rms(total) = 0.88862E-02 rms(broyden)= 0.88788E-02
rms(prec ) = 0.11151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
4.3454 2.3901 2.3901 1.0842 1.0842 1.0156 1.0156 0.8551 0.8265 0.8265
0.7634 0.7634 0.4022 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22093.49727146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93657630
PAW double counting = 19140.05649312 -18995.66569359
entropy T*S EENTRO = 0.05226348
eigenvalues EBANDS = -2161.51521272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94750978 eV
energy without entropy = -382.99977325 energy(sigma->0) = -382.96493094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1455881E-02 (-0.1713600E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1604691 magnetization
Broyden mixing:
rms(total) = 0.88739E-02 rms(broyden)= 0.88727E-02
rms(prec ) = 0.11116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
4.3213 2.4340 2.3503 1.5439 1.5439 1.0390 1.0390 1.1551 1.0388 0.8110
0.8110 0.6680 0.6680 0.4003 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22093.99590891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93749602
PAW double counting = 19143.57576304 -18999.18480210
entropy T*S EENTRO = 0.05278491
eigenvalues EBANDS = -2161.01963371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94896566 eV
energy without entropy = -383.00175057 energy(sigma->0) = -382.96656063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.6169141E-02 (-0.4513658E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1603482 magnetization
Broyden mixing:
rms(total) = 0.14642E-01 rms(broyden)= 0.14597E-01
rms(prec ) = 0.15986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
4.9821 2.4855 2.4855 1.2248 1.2248 1.0895 1.0895 1.0975 1.0975 0.8092
0.7817 0.7817 0.6379 0.6379 0.4015 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22095.31767630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92807194
PAW double counting = 19151.10684283 -19006.71416088
entropy T*S EENTRO = 0.05194411
eigenvalues EBANDS = -2159.69549159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95513480 eV
energy without entropy = -383.00707891 energy(sigma->0) = -382.97244950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) : 0.2848680E-03 (-0.3376556E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1604108 magnetization
Broyden mixing:
rms(total) = 0.45477E-02 rms(broyden)= 0.45075E-02
rms(prec ) = 0.57539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
5.2719 2.5885 2.3542 1.5332 1.5332 1.2211 1.2211 1.1031 1.1031 0.7781
0.7781 0.7958 0.7958 0.7552 0.4006 0.2841 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22096.32403318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93728998
PAW double counting = 19145.74045869 -19001.34732591
entropy T*S EENTRO = 0.05279356
eigenvalues EBANDS = -2158.69936816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95484993 eV
energy without entropy = -383.00764349 energy(sigma->0) = -382.97244778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3398628E-02 (-0.4059173E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1605162 magnetization
Broyden mixing:
rms(total) = 0.29482E-02 rms(broyden)= 0.29376E-02
rms(prec ) = 0.40523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4390
6.4761 3.1669 2.2939 1.9365 1.3136 1.3136 1.1620 1.1620 1.0688 1.0688
0.8301 0.8301 0.7847 0.7847 0.5692 0.2841 0.4023 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22097.19061389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93443938
PAW double counting = 19143.84080944 -18999.44698132
entropy T*S EENTRO = 0.05268638
eigenvalues EBANDS = -2157.83392363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95824856 eV
energy without entropy = -383.01093494 energy(sigma->0) = -382.97581068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5997904E-02 (-0.2680381E-03)
number of electron 184.0000044 magnetization
augmentation part 6.1602301 magnetization
Broyden mixing:
rms(total) = 0.13675E-01 rms(broyden)= 0.13642E-01
rms(prec ) = 0.15222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
6.5716 3.2526 2.3565 1.4510 1.4510 1.8017 1.2782 1.2782 1.0739 1.0739
0.7990 0.7990 0.8272 0.8272 0.7711 0.2841 0.4013 0.4546 0.4546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22098.66511384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93025755
PAW double counting = 19148.19914444 -19003.80541239
entropy T*S EENTRO = 0.05165501
eigenvalues EBANDS = -2156.36011233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96424646 eV
energy without entropy = -383.01590148 energy(sigma->0) = -382.98146480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5485663E-03 (-0.9790493E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1600988 magnetization
Broyden mixing:
rms(total) = 0.37975E-02 rms(broyden)= 0.37710E-02
rms(prec ) = 0.42603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
7.1576 3.4133 2.2756 2.0220 1.5216 1.5216 1.3826 1.3826 1.0058 1.0058
0.9656 0.9656 0.7861 0.7861 0.7436 0.7436 0.2841 0.4014 0.4707 0.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22098.79183478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93104913
PAW double counting = 19147.17207379 -19002.77897704
entropy T*S EENTRO = 0.05236282
eigenvalues EBANDS = -2156.23480404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96479503 eV
energy without entropy = -383.01715785 energy(sigma->0) = -382.98224930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1502258E-02 (-0.2675241E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1602091 magnetization
Broyden mixing:
rms(total) = 0.15429E-02 rms(broyden)= 0.15061E-02
rms(prec ) = 0.17778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
7.2918 3.6266 2.3530 2.3530 1.5124 1.5124 1.3668 1.3668 1.1037 1.1037
1.0304 1.0304 0.8636 0.7843 0.7843 0.7444 0.7444 0.2841 0.4014 0.4738
0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22099.02827591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92822559
PAW double counting = 19145.67638691 -19001.28291839
entropy T*S EENTRO = 0.05268024
eigenvalues EBANDS = -2155.99773083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96629729 eV
energy without entropy = -383.01897753 energy(sigma->0) = -382.98385737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9425970E-03 (-0.5159358E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1602656 magnetization
Broyden mixing:
rms(total) = 0.16075E-02 rms(broyden)= 0.16048E-02
rms(prec ) = 0.18071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
7.7879 4.0983 2.4539 2.4539 1.5164 1.5164 1.4165 1.4165 1.2191 1.2191
1.0938 1.0938 0.9261 0.7893 0.7893 0.7566 0.7566 0.7249 0.2841 0.4014
0.4717 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22099.08714840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92610633
PAW double counting = 19146.37244038 -19001.97875982
entropy T*S EENTRO = 0.05267358
eigenvalues EBANDS = -2155.93788705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96723988 eV
energy without entropy = -383.01991347 energy(sigma->0) = -382.98479775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7146377E-03 (-0.3844441E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1602836 magnetization
Broyden mixing:
rms(total) = 0.10022E-02 rms(broyden)= 0.10019E-02
rms(prec ) = 0.11251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5608
8.1337 4.4703 2.5137 2.5137 2.0391 1.5010 1.5010 1.2355 1.2355 1.2401
1.0648 1.0648 0.8983 0.8983 0.8593 0.7963 0.7963 0.7541 0.7541 0.2841
0.4014 0.4717 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22099.20751385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92496950
PAW double counting = 19146.97206647 -19002.57823526
entropy T*S EENTRO = 0.05264227
eigenvalues EBANDS = -2155.81721874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96795452 eV
energy without entropy = -383.02059679 energy(sigma->0) = -382.98550195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2579332E-03 (-0.1119367E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1602242 magnetization
Broyden mixing:
rms(total) = 0.15001E-02 rms(broyden)= 0.14991E-02
rms(prec ) = 0.16878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5786
8.3233 4.5827 2.6643 2.6643 1.5172 1.5172 1.6932 1.6932 1.1659 1.1659
1.2116 1.2116 0.9979 0.9979 0.9971 0.7947 0.7947 0.7588 0.7588 0.7478
0.2841 0.4014 0.4718 0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22099.24609549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92528374
PAW double counting = 19146.80356649 -19002.40995685
entropy T*S EENTRO = 0.05273604
eigenvalues EBANDS = -2155.77908148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96821246 eV
energy without entropy = -383.02094850 energy(sigma->0) = -382.98579114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1975001E-03 (-0.1302881E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1601701 magnetization
Broyden mixing:
rms(total) = 0.90004E-03 rms(broyden)= 0.89952E-03
rms(prec ) = 0.10090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
8.4212 5.0459 2.6477 2.6477 2.1201 2.1201 1.5181 1.5181 1.1578 1.1578
1.2181 1.0879 1.0879 0.9506 0.9506 0.7946 0.7946 0.7542 0.7542 0.8590
0.7699 0.2841 0.4014 0.4717 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22099.28821179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92521204
PAW double counting = 19146.56447611 -19002.17076304
entropy T*S EENTRO = 0.05269238
eigenvalues EBANDS = -2155.73715074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96840996 eV
energy without entropy = -383.02110234 energy(sigma->0) = -382.98597408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9118129E-04 (-0.1484097E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1601607 magnetization
Broyden mixing:
rms(total) = 0.35673E-03 rms(broyden)= 0.34950E-03
rms(prec ) = 0.38690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
8.5057 5.1427 2.6891 2.6891 2.0463 2.0463 1.5194 1.5194 1.2626 1.2626
1.2670 1.0756 1.0756 0.9403 0.9403 0.7829 0.7829 0.7848 0.7848 0.8098
0.8098 0.7471 0.2841 0.4014 0.4717 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22099.30183666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92465328
PAW double counting = 19146.75250667 -19002.35874581
entropy T*S EENTRO = 0.05260800
eigenvalues EBANDS = -2155.72302171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96850114 eV
energy without entropy = -383.02110913 energy(sigma->0) = -382.98603714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2706308E-04 (-0.4034388E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1601922 magnetization
Broyden mixing:
rms(total) = 0.38282E-03 rms(broyden)= 0.38248E-03
rms(prec ) = 0.40960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
8.6315 5.3801 2.9968 2.5395 2.0656 2.0656 1.5135 1.5135 1.4373 1.4373
0.9534 0.9534 1.1892 1.0487 1.0487 1.0370 1.0370 0.7915 0.7915 0.7547
0.7547 0.8090 0.7713 0.2841 0.4014 0.4717 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22099.30348572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92443211
PAW double counting = 19146.57139995 -19002.17759665
entropy T*S EENTRO = 0.05261427
eigenvalues EBANDS = -2155.72122726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96852820 eV
energy without entropy = -383.02114247 energy(sigma->0) = -382.98606629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3319505E-04 (-0.1781460E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1602032 magnetization
Broyden mixing:
rms(total) = 0.45606E-03 rms(broyden)= 0.45581E-03
rms(prec ) = 0.50237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6086
8.7870 5.6810 3.1221 2.4831 1.5136 1.5136 2.1363 1.8478 1.8478 1.1002
1.1002 1.2886 1.2886 1.0496 1.0496 0.9946 0.9946 0.7892 0.7892 0.8747
0.8747 0.7651 0.7651 0.7561 0.2841 0.4014 0.4717 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22099.31195493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92427565
PAW double counting = 19146.44427824 -19002.05044970
entropy T*S EENTRO = 0.05259849
eigenvalues EBANDS = -2155.71264424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96856140 eV
energy without entropy = -383.02115988 energy(sigma->0) = -382.98609422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2167531E-04 (-0.1127774E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1601957 magnetization
Broyden mixing:
rms(total) = 0.37935E-03 rms(broyden)= 0.37928E-03
rms(prec ) = 0.41990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
8.8686 5.8910 3.2376 2.4872 1.5157 1.5157 1.9966 1.9966 2.0816 1.1523
1.1523 1.3189 1.3189 1.0455 1.0455 1.0554 1.0554 0.9440 0.9440 0.7894
0.7894 0.7597 0.7597 0.7991 0.7991 0.2841 0.4014 0.4717 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22099.32353855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92445696
PAW double counting = 19146.41820422 -19002.02443412
entropy T*S EENTRO = 0.05261009
eigenvalues EBANDS = -2155.70121677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96858307 eV
energy without entropy = -383.02119316 energy(sigma->0) = -382.98611977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9530208E-05 (-0.4789100E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1601957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15764.44362950
-Hartree energ DENC = -22099.32802911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92458322
PAW double counting = 19146.49942038 -19002.10565921
entropy T*S EENTRO = 0.05261497
eigenvalues EBANDS = -2155.69685794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96859260 eV
energy without entropy = -383.02120757 energy(sigma->0) = -382.98613092
--------------------------------------------------------------------------------------------------------
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 -57.6256 2 -57.5602 3 -57.7570 4 -57.6627 5 -57.3643
6 -58.0221 7 -93.2138 8 -93.3258 9 -93.3506 10 -93.0836
11 -93.0357 12 -93.1010 13 -93.5708 14 -93.2722 15 -93.0640
16 -93.0675 17 -79.5083 18 -79.9715 19 -80.3988 20 -80.0961
21 -79.4523 22 -79.8769 23 -80.4803 24 -80.2631 25 -72.2651
26 -72.4396 27 -72.5865 28 -72.1016 29 -72.4042 30 -72.5520
31 -41.7436 32 -41.6799 33 -43.5551 34 -41.3738 35 -41.3172
36 -41.3956 37 -41.6989 38 -41.8073 39 -41.7725 40 -44.7536
41 -44.5468 42 -40.1072 43 -40.0063 44 -40.0772 45 -40.0788
46 -39.9881 47 -40.0665 48 -43.1414 49 -43.1600 50 -43.2738
51 -43.2890 52 -41.8012 53 -41.6958 54 -43.5822 55 -41.6832
56 -41.4750 57 -41.5330 58 -41.8042 59 -41.8593 60 -41.7993
61 -44.7941 62 -44.7023 63 -40.0637 64 -39.9872 65 -40.1083
66 -40.0551 67 -40.0670 68 -40.0582 69 -43.1137 70 -43.0868
71 -43.2891 72 -43.3044
E-fermi : -5.4327 XC(G=0): -1.0296 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0440 2.00000
2 -24.9310 2.00000
3 -24.4809 2.00000
4 -24.4133 2.00000
5 -24.2529 2.00000
6 -24.2061 2.00000
7 -23.7263 2.00000
8 -23.6771 2.00000
9 -20.7673 2.00000
10 -20.7633 2.00000
11 -20.5813 2.00000
12 -20.5500 2.00000
13 -19.8171 2.00000
14 -19.7528 2.00000
15 -17.5680 2.00000
16 -17.2807 2.00000
17 -16.9931 2.00000
18 -16.7132 2.00000
19 -16.4653 2.00000
20 -16.3009 2.00000
21 -13.7819 2.00000
22 -13.6986 2.00000
23 -13.4269 2.00000
24 -13.3558 2.00000
25 -13.0493 2.00000
26 -12.9664 2.00000
27 -12.5168 2.00000
28 -12.4380 2.00000
29 -12.3932 2.00000
30 -12.3866 2.00000
31 -11.8176 2.00000
32 -11.7781 2.00000
33 -11.6859 2.00000
34 -11.6841 2.00000
35 -11.5523 2.00000
36 -11.4912 2.00000
37 -10.7096 2.00000
38 -10.6873 2.00000
39 -10.4428 2.00000
40 -10.2966 2.00000
41 -10.1332 2.00000
42 -10.0326 2.00000
43 -9.8854 2.00000
44 -9.8769 2.00000
45 -9.8387 2.00000
46 -9.8018 2.00000
47 -9.7476 2.00000
48 -9.6186 2.00000
49 -9.5114 2.00000
50 -9.4718 2.00000
51 -9.4247 2.00000
52 -9.3798 2.00000
53 -9.2709 2.00000
54 -9.2079 2.00000
55 -9.1512 2.00000
56 -9.0430 2.00000
57 -8.8645 2.00000
58 -8.8362 2.00000
59 -8.7161 2.00000
60 -8.6678 2.00000
61 -8.6089 2.00000
62 -8.4714 2.00000
63 -8.3083 2.00000
64 -8.2645 2.00000
65 -8.2096 2.00000
66 -8.1885 2.00000
67 -8.0258 2.00000
68 -7.9315 2.00000
69 -7.8249 2.00000
70 -7.7875 2.00000
71 -7.6974 2.00000
72 -7.6260 2.00000
73 -7.4607 2.00000
74 -7.3886 2.00000
75 -7.3234 2.00000
76 -7.2851 2.00000
77 -7.2461 2.00000
78 -7.1542 2.00000
79 -7.0776 2.00000
80 -7.0627 2.00000
81 -6.8644 2.00000
82 -6.8210 2.00000
83 -6.7476 2.00000
84 -6.4865 2.00000
85 -6.3363 2.00000
86 -6.2492 2.00000
87 -6.0731 2.00006
88 -5.9320 2.00235
89 -5.6561 2.06679
90 -5.6525 2.06518
91 -5.5953 1.98646
92 -5.5619 1.87916
93 -0.9295 -0.00000
94 -0.6649 -0.00000
95 -0.5479 -0.00000
96 -0.5002 -0.00000
97 -0.3319 -0.00000
98 -0.2671 -0.00000
99 -0.0867 0.00000
100 -0.0125 0.00000
101 0.0816 0.00000
102 0.1922 0.00000
103 0.2142 0.00000
104 0.2470 0.00000
105 0.2875 0.00000
106 0.3456 0.00000
107 0.3974 0.00000
108 0.4324 0.00000
109 0.4875 0.00000
110 0.5241 0.00000
111 0.5396 0.00000
112 0.5714 0.00000
113 0.6216 0.00000
114 0.6706 0.00000
115 0.7049 0.00000
116 0.7239 0.00000
117 0.7326 0.00000
118 0.8076 0.00000
119 0.8259 0.00000
120 0.8529 0.00000
121 0.8623 0.00000
122 0.8873 0.00000
123 0.8974 0.00000
124 0.9416 0.00000
125 0.9829 0.00000
126 1.0351 0.00000
127 1.0480 0.00000
128 1.0617 0.00000
129 1.0862 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
10.183 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.005
13.540 18.005 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.450 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.450 0.004 -0.005 -18.669 -0.008 0.009
0.011 0.014 0.004 8.442 0.002 -0.008 -18.654 -0.004
0.005 0.006 -0.005 0.002 8.442 0.009 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.293 -3.096 0.031 -0.194 -0.113 0.004 -0.030 -0.018
-3.096 1.340 -0.022 0.157 0.086 -0.002 0.017 0.010
0.031 -0.022 1.593 -0.005 0.007 0.137 0.005 -0.005
-0.194 0.157 -0.005 1.601 -0.007 0.005 0.129 0.002
-0.113 0.086 0.007 -0.007 1.603 -0.005 0.002 0.129
0.004 -0.002 0.137 0.005 -0.005 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.005 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3098.62349 5830.49830 6835.30954 1240.32107 1102.83832 -1027.39133
Hartree 5145.00141 7867.02668 9087.28673 1023.00017 938.84296 -979.23164
E(xc) -724.82151 -724.28846 -724.93228 0.59920 0.40732 0.03563
Local -10222.98160-15661.08023-17927.88070 -2221.32328 -2027.59131 2019.14341
n-local -62.91172 -64.17269 -66.04297 0.63053 0.62594 0.59551
augment 10.03488 9.35887 11.81362 -2.19761 -0.60699 -0.48803
Kinetic 2737.59099 2723.69695 2761.46624 -44.74830 -15.87986 -11.84698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7013148 -6.1978313 -10.2170721 -3.7182277 -1.3636202 0.8165776
in kB -1.1929661 -1.1033361 -1.8188401 -0.6619178 -0.2427513 0.1453669
external PRESSURE = -1.3717141 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.161E+02 0.115E+03 -.101E+03 0.158E+02 -.112E+03 -.160E+01 0.373E+00 -.343E+01 0.941E-03 0.397E-03 -.357E-03
-.164E+02 0.130E+03 -.838E+02 0.147E+02 -.128E+03 0.831E+02 0.171E+01 -.247E+01 0.774E+00 0.115E-02 0.153E-03 0.254E-03
-.234E+02 -.103E+02 0.516E+02 0.210E+02 0.126E+02 -.513E+02 0.295E+01 -.267E+01 -.385E+00 0.110E-02 0.472E-03 -.282E-03
-.761E+02 -.390E+01 0.130E+03 0.750E+02 0.243E+01 -.126E+03 0.118E+01 0.144E+01 -.335E+01 0.182E-03 0.900E-03 -.275E-04
0.542E+02 0.692E+02 -.798E+02 -.510E+02 -.697E+02 0.793E+02 -.358E+01 0.344E+00 0.587E+00 0.404E-03 0.666E-03 -.106E-03
0.112E+03 0.983E+02 0.790E+02 -.110E+03 -.981E+02 -.782E+02 -.299E+01 -.198E+00 -.829E+00 0.292E-03 0.324E-03 0.342E-05
0.215E+02 0.222E+02 -.539E+01 -.178E+02 -.223E+02 0.538E+01 -.368E+01 0.935E-01 0.137E-01 0.114E-02 0.438E-03 -.148E-04
0.315E+02 -.389E+02 0.574E+02 -.293E+02 0.349E+02 -.587E+02 -.240E+01 0.420E+01 0.123E+01 0.103E-02 0.291E-03 -.233E-03
0.180E+03 -.127E+03 -.134E+02 -.182E+03 0.129E+03 0.140E+02 0.224E+01 -.203E+01 -.576E+00 0.928E-03 0.173E-02 -.264E-03
0.957E+02 0.766E+02 -.135E+03 -.961E+02 -.776E+02 0.137E+03 0.404E+00 0.884E+00 -.224E+01 -.301E-04 -.531E-03 0.139E-02
0.670E+02 0.185E+03 -.170E+02 -.665E+02 -.187E+03 0.163E+02 -.551E+00 0.238E+01 0.689E+00 0.651E-03 -.137E-02 0.322E-03
-.241E+02 0.400E+02 0.113E+02 0.210E+02 -.431E+02 -.105E+02 0.361E+01 0.308E+01 -.896E+00 0.165E-03 0.830E-03 -.208E-03
0.619E+01 0.584E+02 0.809E+02 -.860E+01 -.564E+02 -.819E+02 0.241E+01 -.200E+01 0.938E+00 0.163E-03 0.350E-03 -.347E-04
-.240E+03 0.964E+01 -.191E+02 0.243E+03 -.950E+01 0.199E+02 -.359E+01 -.144E+00 -.903E+00 -.513E-03 0.152E-02 -.142E-02
-.195E+02 -.798E+02 -.134E+03 0.184E+02 0.802E+02 0.136E+03 0.766E+00 -.554E+00 -.243E+01 -.132E-02 -.242E-03 -.117E-02
-.141E+02 -.186E+03 0.190E+02 0.134E+02 0.187E+03 -.201E+02 0.644E+00 -.146E+01 0.746E+00 0.102E-02 -.989E-03 -.500E-02
0.122E+03 -.187E+03 -.282E+03 -.147E+03 0.186E+03 0.310E+03 0.250E+02 0.150E+01 -.287E+02 0.144E-02 0.530E-03 0.346E-03
0.155E+03 -.195E+01 0.456E+02 -.154E+03 -.804E+01 -.566E+02 -.116E+01 0.998E+01 0.110E+02 0.210E-02 0.146E-02 -.252E-03
0.834E+01 -.260E+03 -.172E+03 -.368E+02 0.251E+03 0.190E+03 0.283E+02 0.859E+01 -.180E+02 0.154E-02 0.261E-03 -.120E-03
0.101E+03 -.244E+03 0.249E+03 -.136E+03 0.256E+03 -.258E+03 0.348E+02 -.116E+02 0.824E+01 0.157E-02 0.249E-04 -.179E-03
-.245E+03 0.150E+03 -.257E+03 0.264E+03 -.133E+03 0.286E+03 -.179E+02 -.172E+02 -.294E+02 -.220E-04 0.882E-03 -.133E-03
-.118E+03 -.622E+02 0.234E+02 0.105E+03 0.735E+02 -.299E+02 0.125E+02 -.113E+02 0.649E+01 0.376E-03 0.240E-02 -.125E-02
-.106E+03 0.265E+03 -.137E+03 0.111E+03 -.240E+03 0.162E+03 -.484E+01 -.246E+02 -.251E+02 0.146E-03 0.437E-03 0.296E-04
-.211E+03 0.189E+03 0.208E+03 0.244E+03 -.199E+03 -.194E+03 -.334E+02 0.103E+02 -.143E+02 0.145E-03 0.416E-03 0.130E-03
0.135E+03 0.648E+02 -.551E+02 -.135E+03 -.663E+02 0.558E+02 -.338E+00 0.156E+01 -.670E+00 0.853E-03 0.269E-03 0.829E-03
0.109E+03 0.134E+03 0.161E+03 -.107E+03 -.150E+03 -.158E+03 -.240E+01 0.153E+02 -.257E+01 0.231E-03 0.648E-04 -.113E-02
0.213E+03 -.299E+02 -.702E+02 -.213E+03 0.203E+02 0.796E+02 -.271E+00 0.963E+01 -.935E+01 -.100E-02 0.568E-03 0.275E-03
-.119E+03 -.104E+03 -.427E+02 0.119E+03 0.105E+03 0.427E+02 -.488E+00 -.810E+00 0.237E+00 -.105E-02 0.100E-02 -.397E-02
-.879E+02 -.137E+03 0.180E+03 0.799E+02 0.151E+03 -.180E+03 0.798E+01 -.138E+02 -.197E-01 -.142E-02 0.209E-02 -.956E-03
-.178E+03 -.961E+02 -.126E+03 0.168E+03 0.998E+02 0.137E+03 0.102E+02 -.374E+01 -.106E+02 -.526E-03 -.129E-03 -.801E-03
0.233E+02 0.433E+02 0.691E+02 -.234E+02 -.471E+02 -.727E+02 0.122E+00 0.383E+01 0.360E+01 0.235E-03 0.804E-04 -.116E-03
0.681E+02 -.541E+02 0.447E+02 -.718E+02 0.576E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.196E-03 0.987E-04 -.916E-04
-.367E+02 -.854E+02 -.298E+02 0.425E+02 0.908E+02 0.284E+02 -.579E+01 -.539E+01 0.143E+01 0.271E-03 0.105E-03 0.215E-04
0.493E+01 0.733E+02 0.255E+02 -.542E+01 -.774E+02 -.290E+02 0.484E+00 0.404E+01 0.350E+01 0.286E-03 -.871E-05 -.144E-05
0.139E+02 0.448E+02 -.732E+02 -.158E+02 -.466E+02 0.779E+02 0.184E+01 0.179E+01 -.474E+01 0.272E-03 0.101E-04 0.148E-03
-.498E+02 0.167E+02 -.335E+02 0.550E+02 -.157E+02 0.341E+02 -.522E+01 -.102E+01 -.656E+00 0.275E-03 0.651E-04 0.589E-04
-.481E+02 -.361E+02 0.799E+01 0.528E+02 0.386E+02 -.794E+01 -.490E+01 -.217E+01 -.817E-01 0.377E-03 0.195E-03 -.123E-03
0.630E+01 0.310E+02 0.682E+02 -.656E+01 -.340E+02 -.725E+02 0.276E-01 0.316E+01 0.426E+01 0.250E-03 0.117E-03 -.987E-04
0.645E+00 0.286E+02 -.460E+02 -.783E+00 -.319E+02 0.506E+02 -.161E+00 0.341E+01 -.441E+01 0.233E-03 0.983E-04 -.708E-06
-.695E+02 -.933E+02 -.373E+02 0.759E+02 0.985E+02 0.388E+02 -.641E+01 -.511E+01 -.148E+01 0.279E-03 0.274E-04 -.253E-04
-.702E+02 -.492E+02 0.725E+02 0.775E+02 0.507E+02 -.762E+02 -.725E+01 -.156E+01 0.378E+01 0.314E-03 -.266E-04 0.872E-05
0.311E+02 -.470E+02 -.380E+02 -.314E+02 0.489E+02 0.404E+02 0.309E+00 -.192E+01 -.241E+01 0.168E-03 0.361E-03 0.131E-03
0.532E+02 -.356E+02 0.374E+02 -.548E+02 0.367E+02 -.398E+02 0.158E+01 -.111E+01 0.242E+01 -.123E-05 0.354E-03 -.210E-03
0.333E+02 0.508E+02 -.234E+02 -.341E+02 -.538E+02 0.236E+02 0.819E+00 0.299E+01 -.286E+00 -.834E-04 -.306E-03 0.224E-03
0.328E+01 -.314E+01 -.555E+02 -.184E+01 0.414E+01 0.581E+02 -.144E+01 -.989E+00 -.256E+01 0.198E-03 0.337E-04 0.409E-03
-.173E+02 0.500E+02 -.142E+02 0.201E+02 -.509E+02 0.150E+02 -.284E+01 0.909E+00 -.781E+00 0.409E-03 -.253E-03 0.152E-03
0.405E+02 0.567E+02 -.518E+01 -.426E+02 -.590E+02 0.581E+01 0.205E+01 0.225E+01 -.631E+00 -.104E-03 -.420E-03 0.622E-04
-.335E+02 -.105E+02 0.611E+02 0.392E+02 0.139E+02 -.641E+02 -.565E+01 -.331E+01 0.299E+01 0.586E-03 0.283E-03 -.455E-03
0.846E+02 0.139E+01 0.623E+02 -.907E+02 0.241E-01 -.659E+02 0.603E+01 -.141E+01 0.364E+01 -.501E-03 0.104E-03 -.513E-03
0.345E+02 -.776E+02 -.371E+02 -.346E+02 0.844E+02 0.397E+02 0.638E-01 -.674E+01 -.262E+01 -.142E-03 0.566E-03 0.227E-03
0.845E+02 0.421E+01 0.469E+02 -.894E+02 -.510E+01 -.521E+02 0.487E+01 0.886E+00 0.524E+01 -.546E-03 0.299E-04 -.342E-03
0.164E+02 -.338E+02 0.698E+02 -.191E+02 0.369E+02 -.730E+02 0.271E+01 -.304E+01 0.328E+01 0.733E-04 0.286E-03 0.270E-05
-.851E+02 -.434E+01 0.448E+02 0.901E+02 0.485E+01 -.462E+02 -.506E+01 -.514E+00 0.143E+01 -.159E-05 0.247E-03 0.403E-05
-.328E+02 0.103E+03 -.194E+02 0.325E+02 -.111E+03 0.175E+02 0.399E+00 0.784E+01 0.202E+01 0.837E-05 0.833E-04 0.836E-06
0.307E+02 -.777E+01 0.334E+02 -.337E+02 0.112E+02 -.375E+02 0.295E+01 -.331E+01 0.372E+01 0.155E-03 0.189E-03 -.548E-04
0.858E+01 -.903E+01 -.772E+02 -.896E+01 0.114E+02 0.822E+02 0.483E+00 -.249E+01 -.483E+01 0.112E-03 0.161E-03 0.960E-05
0.435E+02 0.659E+02 -.195E+02 -.464E+02 -.711E+02 0.198E+02 0.297E+01 0.464E+01 -.824E-01 0.945E-04 0.109E-03 0.503E-05
0.364E+02 0.779E+02 0.169E+02 -.378E+02 -.831E+02 -.172E+02 0.142E+01 0.518E+01 0.338E+00 0.861E-04 0.977E-04 0.711E-05
0.351E+02 -.597E+01 0.695E+02 -.365E+02 0.830E+01 -.741E+02 0.142E+01 -.233E+01 0.459E+01 0.908E-04 0.781E-04 0.428E-04
0.564E+02 0.624E+01 -.217E+02 -.595E+02 -.403E+01 0.256E+02 0.304E+01 -.221E+01 -.386E+01 0.117E-03 0.690E-04 -.344E-04
-.228E+02 0.128E+03 -.134E+02 0.236E+02 -.136E+03 0.133E+02 -.775E+00 0.826E+01 0.875E-01 0.246E-04 0.457E-04 0.249E-04
0.151E+02 0.311E+02 0.111E+03 -.183E+02 -.319E+02 -.119E+03 0.318E+01 0.823E+00 0.764E+01 0.570E-04 0.664E-04 0.713E-04
-.586E+02 0.209E+02 -.401E+02 0.600E+02 -.221E+02 0.426E+02 -.136E+01 0.125E+01 -.249E+01 -.983E-04 0.120E-03 -.129E-03
-.710E+02 0.136E+01 0.336E+02 0.730E+02 -.138E+01 -.360E+02 -.197E+01 0.632E-02 0.238E+01 -.383E-03 0.490E-03 -.248E-03
0.111E+02 -.526E+02 -.265E+02 -.128E+02 0.552E+02 0.268E+02 0.170E+01 -.253E+01 -.258E+00 -.164E-03 -.257E-04 -.249E-03
0.174E+00 0.129E+02 -.525E+02 -.118E+01 -.150E+02 0.544E+02 0.105E+01 0.219E+01 -.192E+01 -.173E-03 -.351E-04 -.122E-03
0.253E+02 -.381E+02 0.172E+01 -.283E+02 0.381E+02 -.149E+01 0.297E+01 0.971E-02 -.212E+00 0.673E-03 -.868E-04 -.613E-03
-.230E+02 -.656E+02 0.817E+00 0.240E+02 0.684E+02 -.270E+00 -.102E+01 -.286E+01 -.518E+00 -.119E-03 -.623E-03 -.644E-03
0.176E+02 0.311E+02 0.666E+02 -.210E+02 -.363E+02 -.697E+02 0.346E+01 0.530E+01 0.320E+01 0.109E-02 0.189E-02 0.105E-02
-.898E+02 -.256E+02 0.534E+02 0.963E+02 0.262E+02 -.559E+02 -.658E+01 -.564E+00 0.259E+01 -.231E-02 -.103E-03 0.856E-03
-.794E+02 0.415E+02 -.382E+02 0.841E+02 -.470E+02 0.403E+02 -.455E+01 0.532E+01 -.203E+01 0.211E-03 -.328E-03 0.514E-04
-.681E+02 -.736E+02 0.138E+02 0.718E+02 0.794E+02 -.167E+02 -.361E+01 -.567E+01 0.284E+01 0.125E-03 0.331E-03 -.300E-03
-----------------------------------------------------------------------------------------------
-.405E+02 0.205E+02 0.930E+02 -.327E-12 0.568E-13 -.274E-12 0.405E+02 -.205E+02 -.929E+02 0.143E-01 0.198E-01 -.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86999 10.51469 6.35371 -0.171872 0.042797 -0.010297
11.24793 8.33522 8.54967 -0.006615 0.006760 -0.003999
13.93906 10.29381 6.17915 0.560980 -0.330675 -0.106818
17.38900 7.13959 4.62517 0.035122 -0.024954 -0.039403
15.53904 7.89773 6.95778 -0.342457 -0.116074 0.089317
15.08359 5.14523 4.00191 0.000912 0.000280 0.000691
10.29736 9.85465 8.01863 0.026116 -0.016088 0.006032
12.49641 11.39662 6.28238 -0.137700 0.224796 -0.066359
7.14096 9.52585 8.35871 -0.010070 0.032138 -0.010231
5.47052 7.86654 10.20811 0.008769 -0.024712 0.016010
7.01989 6.55188 7.87010 0.006841 -0.024271 0.010379
17.26291 7.79203 6.38663 0.531409 -0.097082 -0.099757
16.91097 5.35737 4.35687 0.001992 0.014578 -0.008516
19.23805 10.20502 6.88573 -0.162945 -0.005134 -0.069569
18.97084 12.38456 8.94810 -0.310441 -0.134992 -0.142354
18.05458 12.90238 6.11097 0.024172 -0.005717 -0.335786
10.39687 11.05875 9.14725 -0.009148 0.009185 0.008348
8.70983 9.41266 7.89977 0.033181 -0.008955 -0.005599
12.57461 12.24513 7.72059 -0.159133 0.184005 0.162719
12.52752 12.38832 4.96272 -0.272586 0.390905 -0.241177
18.12199 6.82476 7.40212 0.421023 -0.170192 0.102911
17.91809 9.30868 6.45304 0.069610 0.018085 0.050579
17.36952 4.58390 5.77022 -0.000525 0.014071 -0.005336
17.80145 4.61880 3.15785 0.012437 -0.000237 -0.001492
6.55220 7.95227 8.83048 -0.011161 -0.012004 -0.000413
7.05655 6.79840 6.16614 -0.001175 -0.000354 0.001183
4.04470 8.83195 10.10089 0.004482 -0.003405 -0.001798
18.76861 11.82719 7.28749 0.122528 -0.029234 0.275810
18.38611 12.51895 4.45966 0.012501 -0.079573 -0.013041
20.55207 12.77821 9.49080 -0.076303 0.006992 0.045117
10.85632 9.70610 5.60222 0.037386 0.042107 0.007554
10.12194 11.25666 6.02312 -0.104928 -0.022373 -0.005708
11.10958 11.70292 8.95158 -0.000980 -0.003384 0.002410
11.14783 7.51493 7.82248 0.001085 -0.000899 0.001819
10.86796 7.97371 9.51718 -0.000730 -0.000455 0.001936
12.31951 8.55445 8.67438 -0.008782 0.000303 -0.004926
14.93792 10.75973 6.18949 -0.126216 0.282805 -0.025778
13.92742 9.63495 5.29452 -0.238718 0.180855 -0.050811
13.95238 9.62937 7.04474 -0.298945 0.107522 0.178040
13.33173 12.83189 7.86960 0.026709 0.034236 0.002759
13.38586 12.55255 4.54435 0.013464 0.013638 0.012295
6.96804 10.44000 9.52852 -0.001179 -0.006431 -0.002930
6.37601 10.05821 7.19284 -0.001471 -0.005301 0.003841
5.08455 6.43185 10.33026 0.002413 0.010539 0.002000
6.16213 8.35283 11.43652 0.004214 0.006515 -0.004776
8.39751 6.11861 8.24447 -0.001733 0.003341 -0.000383
6.02589 5.48425 8.17549 -0.003595 0.000436 -0.002067
7.84918 7.27985 5.74797 0.003149 0.000427 -0.004264
6.20222 7.01319 5.65720 -0.010571 0.003063 -0.007324
4.03982 9.78387 10.45676 -0.002314 0.011015 0.001829
3.36535 8.71335 9.35384 -0.008096 -0.000251 -0.005804
16.80637 7.77445 3.93429 0.014941 -0.001673 0.035697
18.44889 7.24217 4.33090 -0.003622 -0.002780 -0.023466
18.05894 5.88505 7.13873 0.052383 -0.100134 0.029269
15.00065 8.51115 6.25873 -0.017429 0.091225 -0.416341
15.44148 8.39839 7.92539 0.108908 -0.077876 0.250250
14.96924 6.97118 6.97249 0.122887 -0.568592 0.213884
14.80356 4.08316 3.93248 0.003961 -0.005565 0.002547
14.80590 5.62799 3.05109 -0.002110 -0.001758 0.005216
14.47121 5.60243 4.79371 0.000591 -0.002903 0.003953
17.44967 3.61733 5.73675 0.008848 -0.015130 -0.002062
17.40578 4.53698 2.27719 -0.005490 0.000842 -0.011127
19.89758 9.63191 8.09549 0.003771 -0.010603 0.012920
20.18833 10.19995 5.73520 -0.000826 -0.016055 0.000964
18.13977 13.62405 9.04565 0.038105 -0.010852 0.001891
18.47462 11.32224 9.87182 0.039356 0.037593 -0.014913
16.56087 12.88442 6.21930 -0.013681 0.005557 0.019958
18.56304 14.27943 6.37630 -0.001543 0.007704 0.028125
17.89610 11.74515 4.00844 0.069575 0.114252 0.088582
19.33793 12.58781 4.09556 -0.144337 -0.005393 0.072173
21.18844 12.03595 9.75764 0.124632 -0.118860 0.057574
21.05620 13.55693 9.08399 0.120976 0.162355 -0.061956
-----------------------------------------------------------------------------------
total drift: 0.018498 -0.032247 0.001537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9685926006 eV
energy without entropy= -383.0212075693 energy(sigma->0) = -382.98613092
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.182
2 0.672 1.504 0.017 2.193
3 0.679 1.527 0.018 2.224
4 0.672 1.492 0.013 2.177
5 0.680 1.546 0.018 2.244
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.676 0.988 0.338 2.002
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.895
12 0.671 0.978 0.347 1.996
13 0.672 0.958 0.318 1.948
14 0.673 0.963 0.270 1.907
15 0.678 0.981 0.237 1.896
16 0.679 0.978 0.240 1.897
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.242 2.955 0.010 4.206
20 1.244 2.952 0.011 4.207
21 1.245 2.953 0.011 4.209
22 1.235 2.970 0.005 4.210
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.962 2.232 0.014 3.207
30 0.965 2.241 0.014 3.219
31 0.159 0.002 0.000 0.161
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 0.160 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.164 0.002 0.000 0.167
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.168 0.003 0.000 0.171
56 0.163 0.002 0.000 0.165
57 0.164 0.002 0.000 0.166
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 0.164
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 0.151 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 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.90 3.07 92.11
total amount of memory used by VASP MPI-rank0 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 319.472
User time (sec): 314.513
System time (sec): 4.959
Elapsed time (sec): 319.549
Maximum memory used (kb): 2910632.
Average memory used (kb): N/A
Minor page faults: 250752
Major page faults: 0
Voluntary context switches: 3474