iterations/neb0_image08_iter24_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 02:05:11
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 0.423- 32 1.11 31 1.11 8 1.86 7 1.89
2 0.375 0.416 0.570- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.465 0.516 0.411- 39 1.10 38 1.10 37 1.11 8 1.85
4 0.580 0.357 0.308- 53 1.10 52 1.11 13 1.86 12 1.89
5 0.518 0.392 0.465- 55 1.10 56 1.10 57 1.11 12 1.85
6 0.503 0.258 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.492 0.535- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.416 0.572 0.417- 20 1.67 19 1.69 3 1.85 1 1.86
9 0.238 0.476 0.557- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.183 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.388 0.427- 22 1.66 21 1.66 5 1.85 4 1.89
13 0.563 0.269 0.290- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.641 0.511 0.459- 63 1.49 64 1.49 22 1.66 28 1.73
15 0.632 0.620 0.596- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.602 0.646 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.347 0.552 0.610- 33 0.98 7 1.65
18 0.291 0.470 0.527- 9 1.64 7 1.65
19 0.418 0.613 0.515- 40 0.97 8 1.69
20 0.416 0.623 0.329- 41 0.97 8 1.67
21 0.607 0.340 0.494- 54 0.98 12 1.66
22 0.597 0.466 0.430- 12 1.66 14 1.66
23 0.579 0.230 0.385- 61 0.97 13 1.68
24 0.593 0.232 0.210- 62 0.97 13 1.66
25 0.219 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.339 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.625 0.592 0.486- 14 1.73 16 1.75 15 1.76
29 0.613 0.626 0.298- 69 1.02 70 1.02 16 1.72
30 0.685 0.640 0.633- 71 1.02 72 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.11
32 0.337 0.562 0.401- 1 1.11
33 0.371 0.584 0.597- 17 0.98
34 0.372 0.375 0.522- 2 1.10
35 0.363 0.398 0.634- 2 1.10
36 0.411 0.427 0.578- 2 1.10
37 0.498 0.540 0.413- 3 1.11
38 0.462 0.484 0.352- 3 1.10
39 0.462 0.485 0.471- 3 1.10
40 0.445 0.641 0.525- 19 0.97
41 0.446 0.627 0.303- 20 0.97
42 0.233 0.521 0.635- 9 1.50
43 0.213 0.502 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.206 0.417 0.762- 10 1.49
46 0.280 0.305 0.550- 11 1.49
47 0.201 0.273 0.545- 11 1.49
48 0.262 0.363 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.390 0.263- 4 1.11
53 0.615 0.363 0.288- 4 1.10
54 0.602 0.294 0.477- 21 0.98
55 0.502 0.421 0.413- 5 1.10
56 0.515 0.418 0.529- 5 1.10
57 0.500 0.343 0.468- 5 1.11
58 0.493 0.205 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.281 0.320- 6 1.10
61 0.581 0.182 0.382- 23 0.97
62 0.580 0.228 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.511 0.382- 14 1.49
65 0.604 0.682 0.603- 15 1.49
66 0.616 0.567 0.658- 15 1.49
67 0.552 0.645 0.415- 16 1.50
68 0.618 0.715 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.603 0.650- 30 1.02
72 0.702 0.679 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.362112390 0.525799680 0.423466640
0.375202850 0.416062070 0.569971790
0.464626130 0.516353260 0.411039130
0.579795670 0.357395840 0.308088860
0.518284490 0.391568320 0.465301870
0.502530990 0.257970620 0.266798620
0.343491710 0.492071820 0.534768100
0.415790380 0.572367090 0.417403600
0.238306440 0.475528740 0.557217100
0.182644580 0.392610640 0.680626100
0.234249540 0.326861640 0.524681320
0.576999780 0.388362730 0.426980260
0.563467320 0.268504500 0.290228990
0.640874100 0.510908420 0.459077830
0.632008220 0.619869950 0.596458900
0.601506420 0.645744740 0.407166180
0.346813950 0.552232810 0.609967940
0.290580880 0.469788570 0.526712700
0.418466000 0.613432940 0.515406650
0.416259610 0.622662770 0.328553520
0.607237600 0.340395500 0.493681450
0.596952600 0.465510970 0.430412470
0.578733310 0.229927670 0.384571560
0.593159240 0.231706660 0.210337970
0.218648320 0.396860070 0.588709180
0.235481590 0.339130130 0.411048120
0.135093780 0.440870490 0.673484090
0.625295490 0.591971820 0.485881510
0.612676140 0.626246020 0.297697800
0.684820860 0.639779530 0.633072120
0.362370070 0.485127000 0.373540670
0.336537870 0.561979600 0.401327030
0.370575710 0.584448680 0.596889100
0.371856950 0.375021860 0.521565080
0.362535420 0.398010370 0.634486180
0.410916320 0.427004320 0.578295240
0.497772640 0.540425740 0.412504940
0.462459810 0.483621080 0.352078930
0.461907730 0.485288960 0.471245580
0.444610350 0.641191530 0.524841550
0.445954200 0.627266020 0.303417500
0.232554730 0.521279980 0.635198870
0.212816770 0.502212390 0.479508690
0.169782720 0.320898710 0.688807780
0.205703790 0.417023500 0.762468850
0.280191790 0.305220650 0.549626700
0.201106030 0.273483050 0.545079830
0.261886480 0.363291200 0.383235630
0.206994980 0.349980160 0.377187460
0.134933900 0.488502500 0.697120670
0.112452110 0.434960470 0.623656000
0.560032690 0.389536100 0.262916660
0.614967110 0.362698440 0.287740950
0.602287130 0.293676540 0.476615710
0.502189210 0.421428470 0.413174750
0.515267790 0.418419880 0.528943540
0.500254570 0.343389930 0.468279950
0.493246980 0.204856120 0.262184990
0.493222960 0.282075940 0.203410840
0.482130480 0.280764810 0.319634510
0.581470180 0.181583060 0.382398310
0.579913760 0.227557450 0.151689280
0.662911290 0.482240150 0.539549490
0.672523510 0.510599860 0.382367840
0.604400920 0.681827050 0.602731320
0.615555050 0.566769070 0.657837410
0.551712520 0.644957110 0.414507470
0.618455450 0.714611900 0.424893620
0.596189740 0.588066200 0.267083500
0.644279720 0.630142570 0.273077240
0.706075980 0.602511380 0.650490720
0.701714140 0.678680460 0.605663550
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)
0.36211239 0.52579968 0.42346664
0.37520285 0.41606207 0.56997179
0.46462613 0.51635326 0.41103913
0.57979567 0.35739584 0.30808886
0.51828449 0.39156832 0.46530187
0.50253099 0.25797062 0.26679862
0.34349171 0.49207182 0.53476810
0.41579038 0.57236709 0.41740360
0.23830644 0.47552874 0.55721710
0.18264458 0.39261064 0.68062610
0.23424954 0.32686164 0.52468132
0.57699978 0.38836273 0.42698026
0.56346732 0.26850450 0.29022899
0.64087410 0.51090842 0.45907783
0.63200822 0.61986995 0.59645890
0.60150642 0.64574474 0.40716618
0.34681395 0.55223281 0.60996794
0.29058088 0.46978857 0.52671270
0.41846600 0.61343294 0.51540665
0.41625961 0.62266277 0.32855352
0.60723760 0.34039550 0.49368145
0.59695260 0.46551097 0.43041247
0.57873331 0.22992767 0.38457156
0.59315924 0.23170666 0.21033797
0.21864832 0.39686007 0.58870918
0.23548159 0.33913013 0.41104812
0.13509378 0.44087049 0.67348409
0.62529549 0.59197182 0.48588151
0.61267614 0.62624602 0.29769780
0.68482086 0.63977953 0.63307212
0.36237007 0.48512700 0.37354067
0.33653787 0.56197960 0.40132703
0.37057571 0.58444868 0.59688910
0.37185695 0.37502186 0.52156508
0.36253542 0.39801037 0.63448618
0.41091632 0.42700432 0.57829524
0.49777264 0.54042574 0.41250494
0.46245981 0.48362108 0.35207893
0.46190773 0.48528896 0.47124558
0.44461035 0.64119153 0.52484155
0.44595420 0.62726602 0.30341750
0.23255473 0.52127998 0.63519887
0.21281677 0.50221239 0.47950869
0.16978272 0.32089871 0.68880778
0.20570379 0.41702350 0.76246885
0.28019179 0.30522065 0.54962670
0.20110603 0.27348305 0.54507983
0.26188648 0.36329120 0.38323563
0.20699498 0.34998016 0.37718746
0.13493390 0.48850250 0.69712067
0.11245211 0.43496047 0.62365600
0.56003269 0.38953610 0.26291666
0.61496711 0.36269844 0.28774095
0.60228713 0.29367654 0.47661571
0.50218921 0.42142847 0.41317475
0.51526779 0.41841988 0.52894354
0.50025457 0.34338993 0.46827995
0.49324698 0.20485612 0.26218499
0.49322296 0.28207594 0.20341084
0.48213048 0.28076481 0.31963451
0.58147018 0.18158306 0.38239831
0.57991376 0.22755745 0.15168928
0.66291129 0.48224015 0.53954949
0.67252351 0.51059986 0.38236784
0.60440092 0.68182705 0.60273132
0.61555505 0.56676907 0.65783741
0.55171252 0.64495711 0.41450747
0.61845545 0.71461190 0.42489362
0.59618974 0.58806620 0.26708350
0.64427972 0.63014257 0.27307724
0.70607598 0.60251138 0.65049072
0.70171414 0.67868046 0.60566355
position of ions in cartesian coordinates (Angst):
10.86337170 10.51599360 6.35199960
11.25608550 8.32124140 8.54957685
13.93878390 10.32706520 6.16558695
17.39387010 7.14791680 4.62133290
15.54853470 7.83136640 6.97952805
15.07592970 5.15941240 4.00197930
10.30475130 9.84143640 8.02152150
12.47371140 11.44734180 6.26105400
7.14919320 9.51057480 8.35825650
5.47933740 7.85221280 10.20939150
7.02748620 6.53723280 7.87021980
17.30999340 7.76725460 6.40470390
16.90401960 5.37009000 4.35343485
19.22622300 10.21816840 6.88616745
18.96024660 12.39739900 8.94688350
18.04519260 12.91489480 6.10749270
10.40441850 11.04465620 9.14951910
8.71742640 9.39577140 7.90069050
12.55398000 12.26865880 7.73109975
12.48778830 12.45325540 4.92830280
18.21712800 6.80791000 7.40522175
17.90857800 9.31021940 6.45618705
17.36199930 4.59855340 5.76857340
17.79477720 4.63413320 3.15506955
6.55944960 7.93720140 8.83063770
7.06444770 6.78260260 6.16572180
4.05281340 8.81740980 10.10226135
18.75886470 11.83943640 7.28822265
18.38028420 12.52492040 4.46546700
20.54462580 12.79559060 9.49608180
10.87110210 9.70254000 5.60311005
10.09613610 11.23959200 6.01990545
11.11727130 11.68897360 8.95333650
11.15570850 7.50043720 7.82347620
10.87606260 7.96020740 9.51729270
12.32748960 8.54008640 8.67442860
14.93317920 10.80851480 6.18757410
13.87379430 9.67242160 5.28118395
13.85723190 9.70577920 7.06868370
13.33831050 12.82383060 7.87262325
13.37862600 12.54532040 4.55126250
6.97664190 10.42559960 9.52798305
6.38450310 10.04424780 7.19263035
5.09348160 6.41797420 10.33211670
6.17111370 8.34047000 11.43703275
8.40575370 6.10441300 8.24440050
6.03318090 5.46966100 8.17619745
7.85659440 7.26582400 5.74853445
6.20984940 6.99960320 5.65781190
4.04801700 9.77005000 10.45681005
3.37356330 8.69920940 9.35484000
16.80098070 7.79072200 3.94374990
18.44901330 7.25396880 4.31611425
18.06861390 5.87353080 7.14923565
15.06567630 8.42856940 6.19762125
15.45803370 8.36839760 7.93415310
15.00763710 6.86779860 7.02419925
14.79740940 4.09712240 3.93277485
14.79668880 5.64151880 3.05116260
14.46391440 5.61529620 4.79451765
17.44410540 3.63166120 5.73597465
17.39741280 4.55114900 2.27533920
19.88733870 9.64480300 8.09324235
20.17570530 10.21199720 5.73551760
18.13202760 13.63654100 9.04096980
18.46665150 11.33538140 9.86756115
16.55137560 12.89914220 6.21761205
18.55366350 14.29223800 6.37340430
17.88569220 11.76132400 4.00625250
19.32839160 12.60285140 4.09615860
21.18227940 12.05022760 9.75736080
21.05142420 13.57360920 9.08495325
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2384
Maximum index for augmentation-charges 4254 (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) : 0.1507540E+04 (-0.4354612E+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 = 15690.76854988
-Hartree energ DENC = -21208.09969152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11400909
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00024912
eigenvalues EBANDS = -1045.09327049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.53979826 eV
energy without entropy = 1507.53954914 energy(sigma->0) = 1507.53971522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255792E+04 (-0.1178686E+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 = 15690.76854988
-Hartree energ DENC = -21208.09969152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11400909
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00966703
eigenvalues EBANDS = -2300.89466174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.74782492 eV
energy without entropy = 251.73815789 energy(sigma->0) = 251.74460258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6094810E+03 (-0.6048758E+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 = 15690.76854988
-Hartree energ DENC = -21208.09969152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11400909
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02080485
eigenvalues EBANDS = -2910.38682711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.73320263 eV
energy without entropy = -357.75400748 energy(sigma->0) = -357.74013758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7500319E+02 (-0.7466115E+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 = 15690.76854988
-Hartree energ DENC = -21208.09969152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11400909
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030919
eigenvalues EBANDS = -2985.39952393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.73639511 eV
energy without entropy = -432.76670430 energy(sigma->0) = -432.74649817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1725140E+01 (-0.1722134E+01)
number of electron 184.0000110 magnetization
augmentation part 8.2739362 magnetization
Broyden mixing:
rms(total) = 0.42590E+01 rms(broyden)= 0.42565E+01
rms(prec ) = 0.44187E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -21208.09969152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11400909
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043541
eigenvalues EBANDS = -2987.12478974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.46153470 eV
energy without entropy = -434.49197011 energy(sigma->0) = -434.47167984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4582374E+02 (-0.1493765E+02)
number of electron 184.0000093 magnetization
augmentation part 6.3804705 magnetization
Broyden mixing:
rms(total) = 0.20817E+01 rms(broyden)= 0.20809E+01
rms(prec ) = 0.21195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -21632.83703247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36619405
PAW double counting = 10122.96774716 -9977.45450643
entropy T*S EENTRO = 0.04477083
eigenvalues EBANDS = -2536.73521955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.63779095 eV
energy without entropy = -388.68256178 energy(sigma->0) = -388.65271456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3491794E+01 (-0.1234764E+01)
number of electron 184.0000091 magnetization
augmentation part 6.0930350 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -21772.46760506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.52855485
PAW double counting = 15020.37817816 -14875.57540357
entropy T*S EENTRO = 0.04681274
eigenvalues EBANDS = -2401.06678946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.14599688 eV
energy without entropy = -385.19280962 energy(sigma->0) = -385.16160112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1416961E+01 (-0.2441611E+00)
number of electron 184.0000093 magnetization
augmentation part 6.1852051 magnetization
Broyden mixing:
rms(total) = 0.42675E+00 rms(broyden)= 0.42669E+00
rms(prec ) = 0.44484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.2774 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -21843.28563528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52709913
PAW double counting = 17263.25862642 -17118.67354996
entropy T*S EENTRO = 0.01279633
eigenvalues EBANDS = -2332.57862769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72903560 eV
energy without entropy = -383.74183193 energy(sigma->0) = -383.73330104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5523361E+00 (-0.6042229E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1572032 magnetization
Broyden mixing:
rms(total) = 0.94788E-01 rms(broyden)= 0.94725E-01
rms(prec ) = 0.11382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
2.2745 1.0363 1.0363 1.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -21923.31374637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68971876
PAW double counting = 18941.32033762 -18797.03316322
entropy T*S EENTRO = 0.02039605
eigenvalues EBANDS = -2255.87049784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17669953 eV
energy without entropy = -383.19709558 energy(sigma->0) = -383.18349822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5489102E-01 (-0.1244733E-01)
number of electron 184.0000093 magnetization
augmentation part 6.1446903 magnetization
Broyden mixing:
rms(total) = 0.72013E-01 rms(broyden)= 0.71955E-01
rms(prec ) = 0.86976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
2.1897 1.5396 1.0745 1.0745 0.8034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -21944.82735511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26375766
PAW double counting = 18998.11794578 -18853.78093912
entropy T*S EENTRO = 0.03709524
eigenvalues EBANDS = -2234.94256844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12180852 eV
energy without entropy = -383.15890376 energy(sigma->0) = -383.13417360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2334900E-01 (-0.4017622E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1448109 magnetization
Broyden mixing:
rms(total) = 0.55181E-01 rms(broyden)= 0.55101E-01
rms(prec ) = 0.69015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
2.2652 1.3983 1.1276 1.1276 0.8619 0.8619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -21957.81469162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48491400
PAW double counting = 18977.65779687 -18833.25984661
entropy T*S EENTRO = 0.04149428
eigenvalues EBANDS = -2222.21838192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09845952 eV
energy without entropy = -383.13995380 energy(sigma->0) = -383.11229095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.6891603E-02 (-0.8670618E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1437205 magnetization
Broyden mixing:
rms(total) = 0.48915E-01 rms(broyden)= 0.48784E-01
rms(prec ) = 0.61232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.1511 2.1511 1.1657 1.1657 0.8617 0.8617 0.4664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -21966.87682784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68156445
PAW double counting = 18994.17475596 -18849.76157773
entropy T*S EENTRO = 0.03936052
eigenvalues EBANDS = -2213.35909875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09156792 eV
energy without entropy = -383.13092844 energy(sigma->0) = -383.10468809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1155056E-01 (-0.1971453E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1434519 magnetization
Broyden mixing:
rms(total) = 0.25546E-01 rms(broyden)= 0.25535E-01
rms(prec ) = 0.36690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
2.6231 2.6231 1.1040 1.1040 1.1125 0.7836 0.7836 0.5507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -21981.02625591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92617399
PAW double counting = 18981.44466892 -18836.98933776
entropy T*S EENTRO = 0.04053957
eigenvalues EBANDS = -2199.48606164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08001736 eV
energy without entropy = -383.12055693 energy(sigma->0) = -383.09353055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1382183E-02 (-0.2069559E-02)
number of electron 184.0000093 magnetization
augmentation part 6.1406283 magnetization
Broyden mixing:
rms(total) = 0.28261E-01 rms(broyden)= 0.28140E-01
rms(prec ) = 0.34724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
2.9577 2.6115 1.0113 1.0113 1.1203 1.1203 0.9203 0.5449 0.5449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -21995.82025708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15766766
PAW double counting = 18960.32035560 -18815.83592298
entropy T*S EENTRO = 0.04104604
eigenvalues EBANDS = -2184.95454426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08139954 eV
energy without entropy = -383.12244558 energy(sigma->0) = -383.09508155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4561991E-02 (-0.5672447E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1393825 magnetization
Broyden mixing:
rms(total) = 0.16857E-01 rms(broyden)= 0.16822E-01
rms(prec ) = 0.22475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
3.1336 2.5868 1.2359 1.2359 1.0510 1.0510 0.9135 0.5740 0.5740 0.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22001.73350458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21493039
PAW double counting = 18945.60369612 -18801.10984628
entropy T*S EENTRO = 0.04068053
eigenvalues EBANDS = -2179.11217319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08596153 eV
energy without entropy = -383.12664206 energy(sigma->0) = -383.09952171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1050221E-01 (-0.6713994E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1388949 magnetization
Broyden mixing:
rms(total) = 0.19686E-01 rms(broyden)= 0.19604E-01
rms(prec ) = 0.23720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
3.3367 2.5029 1.3487 1.3487 1.0505 1.0505 0.9590 0.9590 0.5470 0.5470
0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22007.88972682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26791960
PAW double counting = 18936.71719188 -18792.22132180
entropy T*S EENTRO = 0.04207980
eigenvalues EBANDS = -2173.02286189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09646375 eV
energy without entropy = -383.13854355 energy(sigma->0) = -383.11049035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6263181E-02 (-0.2287289E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1380951 magnetization
Broyden mixing:
rms(total) = 0.11054E-01 rms(broyden)= 0.10966E-01
rms(prec ) = 0.14440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
4.1319 2.4973 2.2033 1.2283 0.9670 0.9670 0.9832 1.0149 1.0149 0.5685
0.5685 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22012.15196565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31027330
PAW double counting = 18935.30783034 -18790.81158996
entropy T*S EENTRO = 0.04046842
eigenvalues EBANDS = -2168.80799885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10272693 eV
energy without entropy = -383.14319535 energy(sigma->0) = -383.11621640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1050773E-01 (-0.2453474E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1387600 magnetization
Broyden mixing:
rms(total) = 0.94530E-02 rms(broyden)= 0.94247E-02
rms(prec ) = 0.11230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
5.1795 2.4845 2.3995 1.0041 1.0041 1.0490 1.0490 1.0575 1.0575 0.8706
0.5649 0.5649 0.3136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22018.28099562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34141557
PAW double counting = 18926.00400926 -18781.50422506
entropy T*S EENTRO = 0.04135413
eigenvalues EBANDS = -2162.72504841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11323466 eV
energy without entropy = -383.15458879 energy(sigma->0) = -383.12701937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5325720E-02 (-0.1133332E-03)
number of electron 184.0000093 magnetization
augmentation part 6.1387954 magnetization
Broyden mixing:
rms(total) = 0.55024E-02 rms(broyden)= 0.54949E-02
rms(prec ) = 0.67430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
5.5272 2.4756 2.4756 1.1591 1.1591 1.1397 1.1132 1.1132 0.9561 0.9561
0.8434 0.5647 0.5647 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22021.19321185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35717051
PAW double counting = 18923.52402168 -18779.02232457
entropy T*S EENTRO = 0.04130904
eigenvalues EBANDS = -2159.83578065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11856038 eV
energy without entropy = -383.15986941 energy(sigma->0) = -383.13233005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7497227E-02 (-0.5219250E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1382923 magnetization
Broyden mixing:
rms(total) = 0.30670E-02 rms(broyden)= 0.30360E-02
rms(prec ) = 0.39244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
6.4701 3.1788 2.4690 1.5085 1.3871 1.3871 0.9674 0.9674 0.9964 0.9964
0.8373 0.8373 0.5656 0.5656 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22022.52713223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35364378
PAW double counting = 18929.03339585 -18784.53214703
entropy T*S EENTRO = 0.04100520
eigenvalues EBANDS = -2158.50507864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12605760 eV
energy without entropy = -383.16706280 energy(sigma->0) = -383.13972600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6002885E-02 (-0.3413702E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1381933 magnetization
Broyden mixing:
rms(total) = 0.21147E-02 rms(broyden)= 0.21143E-02
rms(prec ) = 0.25381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6181
7.2752 3.3903 2.2208 2.2208 1.2354 1.2354 1.0255 1.0255 1.0749 1.0749
0.9020 0.9020 0.8608 0.5650 0.5650 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22023.60490243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34489072
PAW double counting = 18933.50028918 -18788.99937358
entropy T*S EENTRO = 0.04109670
eigenvalues EBANDS = -2157.42431655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13206049 eV
energy without entropy = -383.17315718 energy(sigma->0) = -383.14575939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2314035E-02 (-0.1225959E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1383265 magnetization
Broyden mixing:
rms(total) = 0.17620E-02 rms(broyden)= 0.17605E-02
rms(prec ) = 0.20801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
7.5018 3.8236 2.3244 2.3244 1.4066 1.4066 0.9757 0.9757 1.1469 1.0343
1.0343 0.9065 0.9065 0.8759 0.5650 0.5650 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22023.86894639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33918721
PAW double counting = 18932.56431666 -18788.06244030
entropy T*S EENTRO = 0.04108946
eigenvalues EBANDS = -2157.15783663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13437452 eV
energy without entropy = -383.17546398 energy(sigma->0) = -383.14807101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1781642E-02 (-0.1063480E-04)
number of electron 184.0000093 magnetization
augmentation part 6.1384099 magnetization
Broyden mixing:
rms(total) = 0.15699E-02 rms(broyden)= 0.15677E-02
rms(prec ) = 0.17276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
7.9749 4.0259 2.5042 2.5042 1.4861 1.4861 1.0228 1.0228 1.1393 1.1393
1.0779 0.9336 0.9336 0.8514 0.8514 0.5651 0.5651 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22023.93240895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33573375
PAW double counting = 18933.47668502 -18788.97475842
entropy T*S EENTRO = 0.04113391
eigenvalues EBANDS = -2157.09279695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13615616 eV
energy without entropy = -383.17729008 energy(sigma->0) = -383.14986747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6637414E-03 (-0.3169336E-05)
number of electron 184.0000093 magnetization
augmentation part 6.1383885 magnetization
Broyden mixing:
rms(total) = 0.92662E-03 rms(broyden)= 0.92386E-03
rms(prec ) = 0.10221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
8.1645 4.5208 2.6515 2.6515 1.5348 1.5348 1.0966 1.0966 0.9405 0.9405
1.1130 1.0884 1.0884 0.8479 0.8479 0.8271 0.5651 0.5651 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22023.96565934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33481425
PAW double counting = 18933.24518551 -18788.74288770
entropy T*S EENTRO = 0.04116653
eigenvalues EBANDS = -2157.05969463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13681991 eV
energy without entropy = -383.17798644 energy(sigma->0) = -383.15054208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3126621E-03 (-0.1700537E-05)
number of electron 184.0000093 magnetization
augmentation part 6.1383451 magnetization
Broyden mixing:
rms(total) = 0.47714E-03 rms(broyden)= 0.47596E-03
rms(prec ) = 0.54459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
8.3091 4.8358 2.6315 2.6315 1.5237 1.5237 1.2424 1.2424 1.3203 1.0009
1.0009 1.0589 1.0589 0.8882 0.8882 0.8621 0.8621 0.5651 0.5651 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22023.96569286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33431567
PAW double counting = 18933.18081248 -18788.67843923
entropy T*S EENTRO = 0.04115770
eigenvalues EBANDS = -2157.05954180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13713257 eV
energy without entropy = -383.17829027 energy(sigma->0) = -383.15085180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1440043E-03 (-0.5673666E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1383041 magnetization
Broyden mixing:
rms(total) = 0.28695E-03 rms(broyden)= 0.28624E-03
rms(prec ) = 0.35260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
8.4629 5.0851 2.7094 2.7094 1.5322 1.5322 1.4165 1.4165 1.1744 1.1744
0.9918 0.9918 1.1273 0.9131 0.9131 0.8841 0.8917 0.8917 0.5651 0.5651
0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22023.97780009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33439534
PAW double counting = 18933.05683551 -18788.55465568
entropy T*S EENTRO = 0.04116338
eigenvalues EBANDS = -2157.04747051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13727657 eV
energy without entropy = -383.17843995 energy(sigma->0) = -383.15099770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1349311E-03 (-0.4628437E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1382900 magnetization
Broyden mixing:
rms(total) = 0.31028E-03 rms(broyden)= 0.31002E-03
rms(prec ) = 0.34855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7484
8.5648 5.3654 2.8602 2.5875 1.9813 1.5499 1.5499 1.2610 1.2610 1.3119
1.0123 1.0123 1.1590 0.9906 0.9906 0.8900 0.8900 0.8904 0.8904 0.5651
0.5651 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22023.98318430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33442664
PAW double counting = 18932.70596335 -18788.20387088
entropy T*S EENTRO = 0.04115577
eigenvalues EBANDS = -2157.04215756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13741150 eV
energy without entropy = -383.17856727 energy(sigma->0) = -383.15113009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6778933E-04 (-0.2465451E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1382778 magnetization
Broyden mixing:
rms(total) = 0.18541E-03 rms(broyden)= 0.18519E-03
rms(prec ) = 0.20883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7782
8.7901 5.6083 3.3349 2.4268 2.4268 1.3191 1.3191 1.4398 1.4398 1.3037
1.3037 1.0167 1.0167 1.1057 1.0346 1.0346 0.8856 0.8856 0.8802 0.8802
0.5651 0.5651 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22023.98581349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33453217
PAW double counting = 18932.70966546 -18788.20760307
entropy T*S EENTRO = 0.04113923
eigenvalues EBANDS = -2157.03965507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13747929 eV
energy without entropy = -383.17861853 energy(sigma->0) = -383.15119237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4391866E-04 (-0.2555400E-06)
number of electron 184.0000093 magnetization
augmentation part 6.1382783 magnetization
Broyden mixing:
rms(total) = 0.18483E-03 rms(broyden)= 0.18444E-03
rms(prec ) = 0.19718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7662
8.8462 5.7518 3.4766 2.4405 2.4405 1.4740 1.4740 1.2012 1.2012 1.4119
1.4119 1.0073 1.0073 1.1486 1.1009 1.1009 0.8916 0.8916 0.8922 0.8922
0.8803 0.5651 0.5651 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22023.98616943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33454637
PAW double counting = 18932.62199669 -18788.11990157
entropy T*S EENTRO = 0.04112672
eigenvalues EBANDS = -2157.03937747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13752321 eV
energy without entropy = -383.17864993 energy(sigma->0) = -383.15123212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8354384E-05 (-0.6976682E-07)
number of electron 184.0000093 magnetization
augmentation part 6.1382783 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15690.76854988
-Hartree energ DENC = -22023.98421367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33449107
PAW double counting = 18932.55967864 -18788.05759087
entropy T*S EENTRO = 0.04112884
eigenvalues EBANDS = -2157.04128106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13753157 eV
energy without entropy = -383.17866041 energy(sigma->0) = -383.15124118
--------------------------------------------------------------------------------------------------------
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 -57.6586 2 -57.5713 3 -57.8516 4 -57.6933 5 -57.4864
6 -58.0467 7 -93.2227 8 -93.4356 9 -93.3135 10 -93.0366
11 -92.9894 12 -93.2111 13 -93.5914 14 -93.3357 15 -93.0675
16 -93.1971 17 -79.5043 18 -79.9520 19 -80.4299 20 -80.1615
21 -79.5370 22 -79.9558 23 -80.5153 24 -80.2873 25 -72.2066
26 -72.3835 27 -72.5306 28 -72.1895 29 -72.6588 30 -72.4134
31 -41.7384 32 -41.6787 33 -43.5458 34 -41.3793 35 -41.3275
36 -41.4052 37 -41.7143 38 -41.8281 39 -41.7259 40 -44.7499
41 -44.5615 42 -40.0666 43 -39.9709 44 -40.0359 45 -40.0352
46 -39.9438 47 -40.0193 48 -43.0927 49 -43.1080 50 -43.2208
51 -43.2369 52 -41.8167 53 -41.7218 54 -43.6329 55 -41.4900
56 -41.4210 57 -41.4080 58 -41.8306 59 -41.8816 60 -41.8190
61 -44.8212 62 -44.7273 63 -40.1106 64 -40.0516 65 -40.1317
66 -40.0975 67 -40.1724 68 -40.1823 69 -43.3510 70 -43.3108
71 -43.1615 72 -43.1707
E-fermi : -5.3782 XC(G=0): -1.0312 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0749 2.00000
2 -24.9268 2.00000
3 -24.5126 2.00000
4 -24.4550 2.00000
5 -24.2573 2.00000
6 -24.2423 2.00000
7 -23.7509 2.00000
8 -23.7187 2.00000
9 -20.8374 2.00000
10 -20.7133 2.00000
11 -20.5836 2.00000
12 -20.5282 2.00000
13 -19.8337 2.00000
14 -19.7634 2.00000
15 -17.4250 2.00000
16 -17.2884 2.00000
17 -16.9193 2.00000
18 -16.7183 2.00000
19 -16.4425 2.00000
20 -16.2765 2.00000
21 -13.7371 2.00000
22 -13.7128 2.00000
23 -13.4560 2.00000
24 -13.2486 2.00000
25 -13.0448 2.00000
26 -13.0006 2.00000
27 -12.5384 2.00000
28 -12.3916 2.00000
29 -12.3744 2.00000
30 -12.2855 2.00000
31 -11.7887 2.00000
32 -11.7804 2.00000
33 -11.7319 2.00000
34 -11.6354 2.00000
35 -11.5612 2.00000
36 -11.5000 2.00000
37 -10.7484 2.00000
38 -10.6793 2.00000
39 -10.3715 2.00000
40 -10.3106 2.00000
41 -10.1402 2.00000
42 -10.0741 2.00000
43 -9.9148 2.00000
44 -9.8799 2.00000
45 -9.8428 2.00000
46 -9.8283 2.00000
47 -9.7456 2.00000
48 -9.6658 2.00000
49 -9.5425 2.00000
50 -9.5284 2.00000
51 -9.4435 2.00000
52 -9.3909 2.00000
53 -9.2655 2.00000
54 -9.2169 2.00000
55 -9.1559 2.00000
56 -9.1248 2.00000
57 -8.8584 2.00000
58 -8.8421 2.00000
59 -8.7742 2.00000
60 -8.6848 2.00000
61 -8.6450 2.00000
62 -8.4847 2.00000
63 -8.3436 2.00000
64 -8.2811 2.00000
65 -8.2214 2.00000
66 -8.1820 2.00000
67 -8.0813 2.00000
68 -8.0144 2.00000
69 -7.8569 2.00000
70 -7.7708 2.00000
71 -7.7315 2.00000
72 -7.5922 2.00000
73 -7.5059 2.00000
74 -7.4352 2.00000
75 -7.3675 2.00000
76 -7.2833 2.00000
77 -7.2351 2.00000
78 -7.2127 2.00000
79 -7.1114 2.00000
80 -7.0512 2.00000
81 -6.8740 2.00000
82 -6.8239 2.00000
83 -6.7397 2.00000
84 -6.5080 2.00000
85 -6.2931 2.00000
86 -6.2905 2.00000
87 -6.0749 2.00001
88 -5.9059 2.00122
89 -5.8331 2.00597
90 -5.6050 2.06803
91 -5.5647 2.03315
92 -5.5106 1.89162
93 -0.9749 -0.00000
94 -0.7026 -0.00000
95 -0.5953 -0.00000
96 -0.4866 -0.00000
97 -0.3152 -0.00000
98 -0.2769 -0.00000
99 -0.1103 -0.00000
100 -0.0165 0.00000
101 0.0417 0.00000
102 0.1679 0.00000
103 0.1943 0.00000
104 0.2335 0.00000
105 0.2818 0.00000
106 0.3332 0.00000
107 0.3986 0.00000
108 0.4202 0.00000
109 0.4838 0.00000
110 0.5222 0.00000
111 0.5308 0.00000
112 0.5599 0.00000
113 0.6218 0.00000
114 0.6719 0.00000
115 0.7033 0.00000
116 0.7241 0.00000
117 0.7410 0.00000
118 0.7851 0.00000
119 0.8110 0.00000
120 0.8462 0.00000
121 0.8590 0.00000
122 0.8823 0.00000
123 0.9034 0.00000
124 0.9318 0.00000
125 0.9770 0.00000
126 1.0255 0.00000
127 1.0490 0.00000
128 1.0661 0.00000
129 1.0811 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
10.184 13.542 0.000 -0.003 -0.001 -0.001 0.011 0.005
13.542 18.007 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.320 -0.002 0.003 8.454 0.004 -0.005
-0.003 -0.004 -0.002 -4.316 -0.001 0.004 8.446 0.002
-0.001 -0.002 0.003 -0.001 -4.316 -0.005 0.002 8.446
-0.001 -0.001 8.454 0.004 -0.005 -18.679 -0.008 0.009
0.011 0.014 0.004 8.446 0.002 -0.008 -18.663 -0.003
0.005 0.006 -0.005 0.002 8.446 0.009 -0.003 -18.664
total augmentation occupancy for first ion, spin component: 1
7.223 -3.056 0.023 -0.199 -0.122 0.003 -0.031 -0.019
-3.056 1.319 -0.019 0.161 0.090 -0.002 0.017 0.010
0.023 -0.019 1.585 -0.004 0.002 0.136 0.004 -0.006
-0.199 0.161 -0.004 1.596 -0.005 0.004 0.128 0.001
-0.122 0.090 0.002 -0.005 1.592 -0.006 0.001 0.128
0.003 -0.002 0.136 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.004 0.128 0.001 0.001 0.011 0.000
-0.019 0.010 -0.006 0.001 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3025.61619 5829.25008 6835.88993 1265.89108 1085.58844 -1000.45214
Hartree 5078.09978 7867.34821 9078.51627 1039.38235 923.99566 -957.08879
E(xc) -724.13320 -723.70441 -724.27111 0.64994 0.40966 0.04528
Local -10081.55657-15662.23062-17919.57073 -2262.38541 -1995.27969 1970.46810
n-local -63.27384 -63.38173 -65.44253 0.96101 0.17819 0.83827
augment 9.80993 9.38119 11.74194 -2.21494 -0.57408 -0.56831
Kinetic 2733.09570 2721.64866 2757.87725 -45.72053 -14.36682 -12.95543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5792613 -8.9258719 -12.4962382 -3.4364970 -0.0486405 0.2869811
in kB -1.7052973 -1.5889811 -2.2245766 -0.6117642 -0.0086590 0.0510883
external PRESSURE = -1.8396183 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.229E+02 -.655E+02 0.814E+00 0.239E+02 0.684E+02 -.278E+00 -.102E+01 -.287E+01 -.530E+00 -.279E-04 -.960E-04 -.928E-05
0.181E+02 0.308E+02 0.670E+02 -.216E+02 -.360E+02 -.703E+02 0.352E+01 0.529E+01 0.328E+01 0.839E-05 0.595E-04 0.612E-04
-.896E+02 -.261E+02 0.537E+02 0.961E+02 0.267E+02 -.563E+02 -.660E+01 -.627E+00 0.264E+01 -.126E-03 -.160E-04 0.717E-04
-.793E+02 0.415E+02 -.378E+02 0.839E+02 -.469E+02 0.398E+02 -.452E+01 0.529E+01 -.198E+01 -.195E-03 0.102E-03 -.794E-04
-.680E+02 -.732E+02 0.140E+02 0.716E+02 0.789E+02 -.168E+02 -.358E+01 -.559E+01 0.283E+01 -.177E-03 -.187E-03 0.379E-04
-----------------------------------------------------------------------------------------------
-.384E+02 0.219E+02 0.918E+02 0.000E+00 -.242E-12 -.156E-12 0.384E+02 -.220E+02 -.918E+02 0.449E-02 0.126E-02 0.755E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86337 10.51599 6.35200 -0.042148 0.136578 -0.061088
11.25609 8.32124 8.54958 0.000529 0.020998 -0.016998
13.93878 10.32707 6.16559 -0.070899 0.129770 0.080273
17.39387 7.14792 4.62133 0.059664 0.000573 0.080311
15.54853 7.83137 6.97953 -0.000413 -0.135675 -0.329544
15.07593 5.15941 4.00198 0.007238 0.008961 -0.006812
10.30475 9.84144 8.02152 -0.014503 0.027155 -0.064730
12.47371 11.44734 6.26105 -0.028308 0.023828 0.015210
7.14919 9.51057 8.35826 -0.062404 0.019177 0.015078
5.47934 7.85221 10.20939 0.000817 -0.006828 -0.001082
7.02749 6.53723 7.87022 -0.000512 -0.010584 0.004315
17.30999 7.76725 6.40470 -0.032953 -0.113130 0.069857
16.90402 5.37009 4.35343 0.028916 0.028265 -0.002229
19.22622 10.21817 6.88617 -0.146067 -0.084350 -0.057572
18.96025 12.39740 8.94688 0.033763 -0.007348 -0.009465
18.04519 12.91489 6.10749 -0.037237 0.022745 -0.003820
10.40442 11.04466 9.14952 0.000532 0.010821 0.034287
8.71743 9.39577 7.90069 0.111918 0.008007 -0.009833
12.55398 12.26866 7.73110 -0.080277 0.134556 -0.218456
12.48779 12.45326 4.92830 -0.085012 0.040508 0.222956
18.21713 6.80791 7.40522 0.144302 0.042711 -0.208253
17.90858 9.31022 6.45619 0.141382 -0.033922 0.127448
17.36200 4.59855 5.76857 -0.010900 -0.018824 0.003042
17.79478 4.63413 3.15507 0.014216 -0.036939 -0.029567
6.55945 7.93720 8.83064 -0.003408 0.004628 -0.003631
7.06445 6.78260 6.16572 -0.001720 -0.002712 0.004848
4.05281 8.81741 10.10226 0.004127 0.002428 0.002611
18.75886 11.83944 7.28822 0.017288 -0.013414 0.076382
18.38028 12.52492 4.46547 0.086341 -0.080852 -0.153848
20.54463 12.79559 9.49608 -0.184834 -0.005469 -0.015057
10.87110 9.70254 5.60311 0.023985 0.096359 0.021604
10.09614 11.23959 6.01991 -0.104018 -0.079550 0.006801
11.11727 11.68897 8.95334 -0.012604 0.002680 0.008185
11.15571 7.50044 7.82348 0.000188 -0.002763 -0.006082
10.87606 7.96021 9.51729 -0.004153 0.006453 0.000896
12.32749 8.54009 8.67443 0.001599 -0.003625 -0.004029
14.93318 10.80851 6.18757 -0.192759 0.000184 -0.029634
13.87379 9.67242 5.28118 0.010341 0.069285 0.069083
13.85723 9.70578 7.06868 0.104603 -0.036898 -0.127817
13.33831 12.82383 7.87262 -0.035587 0.035167 0.050658
13.37863 12.54532 4.55126 -0.061475 0.112457 -0.092818
6.97664 10.42560 9.52798 0.001645 -0.008649 -0.008862
6.38450 10.04425 7.19263 0.003154 -0.006314 0.001760
5.09348 6.41797 10.33212 0.002361 0.001832 0.005794
6.17111 8.34047 11.43703 0.003120 0.003682 -0.002782
8.40575 6.10441 8.24440 -0.005887 0.000865 -0.003023
6.03318 5.46966 8.17620 0.002022 -0.000169 -0.002162
7.85659 7.26582 5.74853 0.001423 -0.000309 -0.001845
6.20985 6.99960 5.65781 -0.005272 0.000832 -0.003389
4.04802 9.77005 10.45681 0.002297 0.001399 0.000438
3.37356 8.69921 9.35484 -0.000668 -0.004387 -0.001840
16.80098 7.79072 3.94375 0.042161 -0.010057 0.132649
18.44901 7.25397 4.31611 0.029978 -0.032402 -0.071883
18.06861 5.87353 7.14924 0.147603 -0.138536 0.078097
15.06568 8.42857 6.19762 -0.131765 -0.142424 0.194894
15.45803 8.36840 7.93415 -0.055601 -0.096578 0.004078
15.00764 6.86780 7.02420 0.323803 0.095384 0.115388
14.79741 4.09712 3.93277 0.002637 -0.013738 0.000779
14.79669 5.64152 3.05116 -0.001833 -0.002552 0.008786
14.46391 5.61530 4.79452 0.002313 0.002454 0.006139
17.44411 3.63166 5.73597 0.003825 0.005117 0.004432
17.39741 4.55115 2.27534 -0.002165 -0.007717 -0.016790
19.88734 9.64480 8.09324 0.010331 -0.011088 0.028596
20.17571 10.21200 5.73552 -0.005836 -0.009968 -0.012146
18.13203 13.63654 9.04097 -0.000157 0.009843 -0.003887
18.46665 11.33538 9.86756 0.005068 -0.004098 0.002732
16.55138 12.89914 6.21761 -0.001764 0.000752 0.005058
18.55366 14.29224 6.37340 0.001382 -0.000939 0.005974
17.88569 11.76132 4.00625 0.029104 0.065003 0.038974
19.32839 12.60285 4.09616 -0.110041 -0.007979 0.051550
21.18228 12.05023 9.75736 0.074936 -0.071510 0.028027
21.05142 13.57361 9.08495 0.052265 0.070839 -0.027014
-----------------------------------------------------------------------------------
total drift: 0.008894 -0.018198 0.005728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1375315654 eV
energy without entropy= -383.1786604073 energy(sigma->0) = -383.15124118
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.491 0.013 2.174
2 0.672 1.504 0.017 2.193
3 0.674 1.514 0.018 2.206
4 0.671 1.490 0.013 2.174
5 0.674 1.514 0.017 2.205
6 0.672 1.504 0.017 2.192
7 0.666 0.957 0.333 1.957
8 0.675 0.966 0.318 1.958
9 0.675 0.966 0.273 1.914
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.669 0.961 0.334 1.964
13 0.672 0.959 0.319 1.950
14 0.674 0.964 0.269 1.906
15 0.678 0.980 0.236 1.894
16 0.679 0.980 0.240 1.899
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.248 2.935 0.011 4.194
21 1.247 2.942 0.011 4.200
22 1.236 2.966 0.005 4.207
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.201
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.235 0.014 3.211
30 0.964 2.238 0.014 3.215
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
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 0.162
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 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 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.164 0.002 0.000 0.166
56 0.162 0.002 0.000 0.164
57 0.160 0.002 0.000 0.162
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.77 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 304.773
User time (sec): 300.701
System time (sec): 4.071
Elapsed time (sec): 304.903
Maximum memory used (kb): 2867620.
Average memory used (kb): N/A
Minor page faults: 243654
Major page faults: 0
Voluntary context switches: 3291