iterations/neb0_image08_iter27_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 02:21:27
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- 31 1.11 32 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 1.11 37 1.11 8 1.84
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 1.09 56 1.10 57 1.10 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 1.68 3 1.84 1 1.86
9 0.238 0.476 0.557- 43 1.49 42 1.49 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- 21 1.66 22 1.66 5 1.85 4 1.89
13 0.564 0.268 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 0.597- 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 0.614 0.515- 40 0.97 8 1.68
20 0.416 0.623 0.329- 41 0.97 8 1.67
21 0.607 0.340 0.493- 54 0.98 12 1.66
22 0.597 0.465 0.430- 14 1.66 12 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- 72 1.01 71 1.01 15 1.72
31 0.362 0.485 0.374- 1 1.11
32 0.336 0.562 0.401- 1 1.11
33 0.371 0.585 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 0.412- 3 1.11
38 0.463 0.483 0.352- 3 1.11
39 0.462 0.484 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 1.49
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 0.274 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 0.389 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 0.422 0.414- 5 1.09
56 0.515 0.418 0.529- 5 1.10
57 0.500 0.344 0.468- 5 1.10
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 0.227 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 0.602 0.650- 30 1.01
72 0.702 0.679 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)
0.362131580 0.525939160 0.423419370
0.375178090 0.416134400 0.569960270
0.464652790 0.516041750 0.411362160
0.579844420 0.357316420 0.308166760
0.518047380 0.392130680 0.464693020
0.502556560 0.257901340 0.266798920
0.343465140 0.492170330 0.534726860
0.415982340 0.572062360 0.417482470
0.238277780 0.475599830 0.557220180
0.182616220 0.392682280 0.680614400
0.234220910 0.326938160 0.524682060
0.576721270 0.388385970 0.427123930
0.563503160 0.268433790 0.290225630
0.640923190 0.510847970 0.459101670
0.632077850 0.619830240 0.596514260
0.601534210 0.645689620 0.407252230
0.346783270 0.552307110 0.609988010
0.290568460 0.469874690 0.526712010
0.418444110 0.613527780 0.515083400
0.416317580 0.622532910 0.328948600
0.607174980 0.340411110 0.493435320
0.597032310 0.465399470 0.430488590
0.578752200 0.229850130 0.384582370
0.593189460 0.231606490 0.210324650
0.218621210 0.396938060 0.588699550
0.235453560 0.339207410 0.411055290
0.135072960 0.440941800 0.673473080
0.625300550 0.591940400 0.485774190
0.612703110 0.626209350 0.297603030
0.684827350 0.639690300 0.633001520
0.362345850 0.485233490 0.373543470
0.336467860 0.562033910 0.401314070
0.370546740 0.584518450 0.596894300
0.371832820 0.375090280 0.521552020
0.362506320 0.398086290 0.634478730
0.410892720 0.427072070 0.578286400
0.497823760 0.540431920 0.412431030
0.462634910 0.483308880 0.351930710
0.462368900 0.484447330 0.471250300
0.444563620 0.641260920 0.524890700
0.445879220 0.627377820 0.303334920
0.232527160 0.521345020 0.635195560
0.212789000 0.502276370 0.479506880
0.169753130 0.320957210 0.688805410
0.205676330 0.417087080 0.762464350
0.280165520 0.305287080 0.549625540
0.201080720 0.273547320 0.545074440
0.261860530 0.363356600 0.383232800
0.206971050 0.350045200 0.377183430
0.134907780 0.488564960 0.697116680
0.112429130 0.435027580 0.623657210
0.560069890 0.389467840 0.263025670
0.615021640 0.362605560 0.287672780
0.602359370 0.293570410 0.476675530
0.501641210 0.422224390 0.413542850
0.515202110 0.418391920 0.528955700
0.500379420 0.343833230 0.468236100
0.493273450 0.204782120 0.262184430
0.493251210 0.282011360 0.203420170
0.482155330 0.280706540 0.319631490
0.581490670 0.181524970 0.382407670
0.579939960 0.227483240 0.151688580
0.662932460 0.482165810 0.539543740
0.672543980 0.510524350 0.382371930
0.604423250 0.681784690 0.602753670
0.615574930 0.566669390 0.657917390
0.551756310 0.644883060 0.414527740
0.618481570 0.714516340 0.424918320
0.596199520 0.587963390 0.267081520
0.644327560 0.630078070 0.273079910
0.706088080 0.602474390 0.650477820
0.701723040 0.678568170 0.605690550
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)
0.36213158 0.52593916 0.42341937
0.37517809 0.41613440 0.56996027
0.46465279 0.51604175 0.41136216
0.57984442 0.35731642 0.30816676
0.51804738 0.39213068 0.46469302
0.50255656 0.25790134 0.26679892
0.34346514 0.49217033 0.53472686
0.41598234 0.57206236 0.41748247
0.23827778 0.47559983 0.55722018
0.18261622 0.39268228 0.68061440
0.23422091 0.32693816 0.52468206
0.57672127 0.38838597 0.42712393
0.56350316 0.26843379 0.29022563
0.64092319 0.51084797 0.45910167
0.63207785 0.61983024 0.59651426
0.60153421 0.64568962 0.40725223
0.34678327 0.55230711 0.60998801
0.29056846 0.46987469 0.52671201
0.41844411 0.61352778 0.51508340
0.41631758 0.62253291 0.32894860
0.60717498 0.34041111 0.49343532
0.59703231 0.46539947 0.43048859
0.57875220 0.22985013 0.38458237
0.59318946 0.23160649 0.21032465
0.21862121 0.39693806 0.58869955
0.23545356 0.33920741 0.41105529
0.13507296 0.44094180 0.67347308
0.62530055 0.59194040 0.48577419
0.61270311 0.62620935 0.29760303
0.68482735 0.63969030 0.63300152
0.36234585 0.48523349 0.37354347
0.33646786 0.56203391 0.40131407
0.37054674 0.58451845 0.59689430
0.37183282 0.37509028 0.52155202
0.36250632 0.39808629 0.63447873
0.41089272 0.42707207 0.57828640
0.49782376 0.54043192 0.41243103
0.46263491 0.48330888 0.35193071
0.46236890 0.48444733 0.47125030
0.44456362 0.64126092 0.52489070
0.44587922 0.62737782 0.30333492
0.23252716 0.52134502 0.63519556
0.21278900 0.50227637 0.47950688
0.16975313 0.32095721 0.68880541
0.20567633 0.41708708 0.76246435
0.28016552 0.30528708 0.54962554
0.20108072 0.27354732 0.54507444
0.26186053 0.36335660 0.38323280
0.20697105 0.35004520 0.37718343
0.13490778 0.48856496 0.69711668
0.11242913 0.43502758 0.62365721
0.56006989 0.38946784 0.26302567
0.61502164 0.36260556 0.28767278
0.60235937 0.29357041 0.47667553
0.50164121 0.42222439 0.41354285
0.51520211 0.41839192 0.52895570
0.50037942 0.34383323 0.46823610
0.49327345 0.20478212 0.26218443
0.49325121 0.28201136 0.20342017
0.48215533 0.28070654 0.31963149
0.58149067 0.18152497 0.38240767
0.57993996 0.22748324 0.15168858
0.66293246 0.48216581 0.53954374
0.67254398 0.51052435 0.38237193
0.60442325 0.68178469 0.60275367
0.61557493 0.56666939 0.65791739
0.55175631 0.64488306 0.41452774
0.61848157 0.71451634 0.42491832
0.59619952 0.58796339 0.26708152
0.64432756 0.63007807 0.27307991
0.70608808 0.60247439 0.65047782
0.70172304 0.67856817 0.60569055
position of ions in cartesian coordinates (Angst):
10.86394740 10.51878320 6.35129055
11.25534270 8.32268800 8.54940405
13.93958370 10.32083500 6.17043240
17.39533260 7.14632840 4.62250140
15.54142140 7.84261360 6.97039530
15.07669680 5.15802680 4.00198380
10.30395420 9.84340660 8.02090290
12.47947020 11.44124720 6.26223705
7.14833340 9.51199660 8.35830270
5.47848660 7.85364560 10.20921600
7.02662730 6.53876320 7.87023090
17.30163810 7.76771940 6.40685895
16.90509480 5.36867580 4.35338445
19.22769570 10.21695940 6.88652505
18.96233550 12.39660480 8.94771390
18.04602630 12.91379240 6.10878345
10.40349810 11.04614220 9.14982015
8.71705380 9.39749380 7.90068015
12.55332330 12.27055560 7.72625100
12.48952740 12.45065820 4.93422900
18.21524940 6.80822220 7.40152980
17.91096930 9.30798940 6.45732885
17.36256600 4.59700260 5.76873555
17.79568380 4.63212980 3.15486975
6.55863630 7.93876120 8.83049325
7.06360680 6.78414820 6.16582935
4.05218880 8.81883600 10.10209620
18.75901650 11.83880800 7.28661285
18.38109330 12.52418700 4.46404545
20.54482050 12.79380600 9.49502280
10.87037550 9.70466980 5.60315205
10.09403580 11.24067820 6.01971105
11.11640220 11.69036900 8.95341450
11.15498460 7.50180560 7.82328030
10.87518960 7.96172580 9.51718095
12.32678160 8.54144140 8.67429600
14.93471280 10.80863840 6.18646545
13.87904730 9.66617760 5.27896065
13.87106700 9.68894660 7.06875450
13.33690860 12.82521840 7.87336050
13.37637660 12.54755640 4.55002380
6.97581480 10.42690040 9.52793340
6.38367000 10.04552740 7.19260320
5.09259390 6.41914420 10.33208115
6.17028990 8.34174160 11.43696525
8.40496560 6.10574160 8.24438310
6.03242160 5.47094640 8.17611660
7.85581590 7.26713200 5.74849200
6.20913150 7.00090400 5.65775145
4.04723340 9.77129920 10.45675020
3.37287390 8.70055160 9.35485815
16.80209670 7.78935680 3.94538505
18.45064920 7.25211120 4.31509170
18.07078110 5.87140820 7.15013295
15.04923630 8.44448780 6.20314275
15.45606330 8.36783840 7.93433550
15.01138260 6.87666460 7.02354150
14.79820350 4.09564240 3.93276645
14.79753630 5.64022720 3.05130255
14.46465990 5.61413080 4.79447235
17.44472010 3.63049940 5.73611505
17.39819880 4.54966480 2.27532870
19.88797380 9.64331620 8.09315610
20.17631940 10.21048700 5.73557895
18.13269750 13.63569380 9.04130505
18.46724790 11.33338780 9.86876085
16.55268930 12.89766120 6.21791610
18.55444710 14.29032680 6.37377480
17.88598560 11.75926780 4.00622280
19.32982680 12.60156140 4.09619865
21.18264240 12.04948780 9.75716730
21.05169120 13.57136340 9.08535825
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2385
Maximum index for augmentation-charges 4252 (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) : 0.1507639E+04 (-0.4354638E+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 = 15694.09265772
-Hartree energ DENC = -21211.35377468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12652453
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00055045
eigenvalues EBANDS = -1045.07576080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.63904851 eV
energy without entropy = 1507.63959896 energy(sigma->0) = 1507.63923199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255822E+04 (-0.1178576E+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 = 15694.09265772
-Hartree energ DENC = -21211.35377468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12652453
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01589138
eigenvalues EBANDS = -2300.91444739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.81680375 eV
energy without entropy = 251.80091237 energy(sigma->0) = 251.81150662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6095133E+03 (-0.6050536E+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 = 15694.09265772
-Hartree energ DENC = -21211.35377468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12652453
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02163675
eigenvalues EBANDS = -2910.43347691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.69648039 eV
energy without entropy = -357.71811715 energy(sigma->0) = -357.70369265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7503836E+02 (-0.7469521E+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 = 15694.09265772
-Hartree energ DENC = -21211.35377468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12652453
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042536
eigenvalues EBANDS = -2985.48062996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.73484485 eV
energy without entropy = -432.76527020 energy(sigma->0) = -432.74498663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1725216E+01 (-0.1722191E+01)
number of electron 184.0000106 magnetization
augmentation part 8.2746907 magnetization
Broyden mixing:
rms(total) = 0.42594E+01 rms(broyden)= 0.42568E+01
rms(prec ) = 0.44191E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -21211.35377468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12652453
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03056234
eigenvalues EBANDS = -2987.20598331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.46006122 eV
energy without entropy = -434.49062355 energy(sigma->0) = -434.47024866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4581944E+02 (-0.1493525E+02)
number of electron 184.0000090 magnetization
augmentation part 6.3813525 magnetization
Broyden mixing:
rms(total) = 0.20815E+01 rms(broyden)= 0.20807E+01
rms(prec ) = 0.21193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -21636.20503151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37666408
PAW double counting = 10124.60320889 -9979.09302128
entropy T*S EENTRO = 0.04617472
eigenvalues EBANDS = -2536.70297784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64061962 eV
energy without entropy = -388.68679435 energy(sigma->0) = -388.65601120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3485293E+01 (-0.1243529E+01)
number of electron 184.0000089 magnetization
augmentation part 6.0936731 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
1.2905 1.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -21776.00371439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54035073
PAW double counting = 15023.08480630 -14878.28667249
entropy T*S EENTRO = 0.04720148
eigenvalues EBANDS = -2400.87166124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.15532629 eV
energy without entropy = -385.20252777 energy(sigma->0) = -385.17106012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1423684E+01 (-0.2350256E+00)
number of electron 184.0000091 magnetization
augmentation part 6.1855528 magnetization
Broyden mixing:
rms(total) = 0.42615E+00 rms(broyden)= 0.42610E+00
rms(prec ) = 0.44422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
2.2817 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -21846.87648635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53907803
PAW double counting = 17270.04696858 -17125.46710889
entropy T*S EENTRO = 0.01320202
eigenvalues EBANDS = -2332.32165907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73164236 eV
energy without entropy = -383.74484438 energy(sigma->0) = -383.73604303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5509042E+00 (-0.6098535E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1575678 magnetization
Broyden mixing:
rms(total) = 0.94463E-01 rms(broyden)= 0.94401E-01
rms(prec ) = 0.11344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
2.2719 1.0368 1.0368 1.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -21927.16195421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71536967
PAW double counting = 18954.06287928 -18809.78092993
entropy T*S EENTRO = 0.02042164
eigenvalues EBANDS = -2255.37088795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18073817 eV
energy without entropy = -383.20115982 energy(sigma->0) = -383.18754539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5356765E-01 (-0.1185623E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1454694 magnetization
Broyden mixing:
rms(total) = 0.70108E-01 rms(broyden)= 0.70058E-01
rms(prec ) = 0.85126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
2.1928 1.5599 1.0819 1.0819 0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -21948.34332904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27124765
PAW double counting = 19002.47630807 -18858.14289305
entropy T*S EENTRO = 0.03523895
eigenvalues EBANDS = -2234.75810642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12717052 eV
energy without entropy = -383.16240947 energy(sigma->0) = -383.13891684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2267651E-01 (-0.3785763E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1454825 magnetization
Broyden mixing:
rms(total) = 0.54794E-01 rms(broyden)= 0.54709E-01
rms(prec ) = 0.68532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
2.2416 1.4937 1.0883 1.0883 0.8483 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -21962.21359530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51720000
PAW double counting = 18987.22532272 -18842.82917490
entropy T*S EENTRO = 0.04051703
eigenvalues EBANDS = -2221.17912688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10449401 eV
energy without entropy = -383.14501105 energy(sigma->0) = -383.11799969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.8643316E-02 (-0.6687850E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1443267 magnetization
Broyden mixing:
rms(total) = 0.47024E-01 rms(broyden)= 0.46900E-01
rms(prec ) = 0.59835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
2.3329 2.3329 1.0908 1.0908 0.9434 0.9434 0.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -21970.37235426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68920742
PAW double counting = 18997.74237968 -18853.33207156
entropy T*S EENTRO = 0.04249750
eigenvalues EBANDS = -2213.19987279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09585070 eV
energy without entropy = -383.13834820 energy(sigma->0) = -383.11001653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4013845E-02 (-0.1312158E-01)
number of electron 184.0000091 magnetization
augmentation part 6.1427534 magnetization
Broyden mixing:
rms(total) = 0.81906E-01 rms(broyden)= 0.81639E-01
rms(prec ) = 0.93147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
2.3317 2.3317 1.1367 1.1367 0.8784 0.8784 0.4475 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -21987.26990149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97814208
PAW double counting = 18978.78262509 -18834.32397153
entropy T*S EENTRO = 0.04117841
eigenvalues EBANDS = -2196.63427273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09183685 eV
energy without entropy = -383.13301526 energy(sigma->0) = -383.10556299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8666993E-02 (-0.4411647E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1428193 magnetization
Broyden mixing:
rms(total) = 0.31255E-01 rms(broyden)= 0.31060E-01
rms(prec ) = 0.39728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
2.6798 2.6798 1.0954 1.0954 1.0625 1.0625 0.7353 0.3383 0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -21989.27532686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01442934
PAW double counting = 18980.32564828 -18835.86375589
entropy T*S EENTRO = 0.04107151
eigenvalues EBANDS = -2194.65959956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08316986 eV
energy without entropy = -383.12424137 energy(sigma->0) = -383.09686036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5759558E-02 (-0.1092595E-02)
number of electron 184.0000091 magnetization
augmentation part 6.1407584 magnetization
Broyden mixing:
rms(total) = 0.31777E-01 rms(broyden)= 0.31755E-01
rms(prec ) = 0.38445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
3.0554 2.5772 1.2196 1.2196 1.0579 1.0579 0.8266 0.8266 0.3236 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22002.06735503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19513026
PAW double counting = 18960.39715214 -18815.91220973
entropy T*S EENTRO = 0.04128492
eigenvalues EBANDS = -2182.07729529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08892942 eV
energy without entropy = -383.13021434 energy(sigma->0) = -383.10269106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6775606E-02 (-0.3858699E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1396282 magnetization
Broyden mixing:
rms(total) = 0.12880E-01 rms(broyden)= 0.12703E-01
rms(prec ) = 0.17930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
3.2853 2.5018 1.3530 1.3530 1.1290 1.1290 1.0012 0.7562 0.7562 0.3247
0.3247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22008.40176052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26025393
PAW double counting = 18950.85585415 -18806.36628545
entropy T*S EENTRO = 0.04242249
eigenvalues EBANDS = -2175.82055294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09570503 eV
energy without entropy = -383.13812752 energy(sigma->0) = -383.10984586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1095990E-01 (-0.3487793E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1402523 magnetization
Broyden mixing:
rms(total) = 0.12550E-01 rms(broyden)= 0.12517E-01
rms(prec ) = 0.16168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
4.0724 2.4571 1.6549 1.6549 1.2594 1.0749 1.0749 0.8673 0.8673 0.7784
0.3259 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22014.01554219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29562230
PAW double counting = 18943.33799272 -18798.84434379
entropy T*S EENTRO = 0.04288240
eigenvalues EBANDS = -2170.25763968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10666492 eV
energy without entropy = -383.14954732 energy(sigma->0) = -383.12095906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1291664E-01 (-0.3184549E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1395457 magnetization
Broyden mixing:
rms(total) = 0.75044E-02 rms(broyden)= 0.74834E-02
rms(prec ) = 0.91275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
5.0496 2.5172 2.4351 1.1782 1.1782 1.1090 1.1090 0.8843 0.8843 0.9463
0.7696 0.3258 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22021.96937117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34940937
PAW double counting = 18934.82753555 -18790.33176870
entropy T*S EENTRO = 0.04318125
eigenvalues EBANDS = -2162.37293117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11958157 eV
energy without entropy = -383.16276281 energy(sigma->0) = -383.13397532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5615161E-02 (-0.1433335E-03)
number of electron 184.0000091 magnetization
augmentation part 6.1388711 magnetization
Broyden mixing:
rms(total) = 0.62028E-02 rms(broyden)= 0.61807E-02
rms(prec ) = 0.72723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
5.2905 2.5567 2.4639 1.2496 1.2496 1.0705 1.0705 1.0453 0.9087 0.9087
0.6929 0.6929 0.3257 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22024.95388125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36605365
PAW double counting = 18932.18417048 -18787.68910721
entropy T*S EENTRO = 0.04384054
eigenvalues EBANDS = -2159.41063625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12519673 eV
energy without entropy = -383.16903726 energy(sigma->0) = -383.13981024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4060273E-02 (-0.2891839E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1389665 magnetization
Broyden mixing:
rms(total) = 0.48626E-02 rms(broyden)= 0.48604E-02
rms(prec ) = 0.57760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
6.0925 2.8037 2.4719 1.4877 1.4877 1.0076 1.0076 1.0422 1.0422 0.9995
0.8630 0.8564 0.8564 0.3257 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22025.78702123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36306518
PAW double counting = 18934.36568988 -18789.86965760
entropy T*S EENTRO = 0.04409858
eigenvalues EBANDS = -2158.57979513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12925700 eV
energy without entropy = -383.17335558 energy(sigma->0) = -383.14395653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6108532E-02 (-0.3956600E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1390220 magnetization
Broyden mixing:
rms(total) = 0.24858E-02 rms(broyden)= 0.24696E-02
rms(prec ) = 0.30452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
6.7143 2.9767 2.3655 1.4877 1.4877 1.2501 1.0077 1.0077 1.0702 1.0702
0.9222 0.9222 0.7922 0.7922 0.3257 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22027.09655570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35933904
PAW double counting = 18938.61819228 -18794.12109179
entropy T*S EENTRO = 0.04452428
eigenvalues EBANDS = -2157.27413696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13536553 eV
energy without entropy = -383.17988981 energy(sigma->0) = -383.15020696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2560092E-02 (-0.1542647E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1390526 magnetization
Broyden mixing:
rms(total) = 0.18901E-02 rms(broyden)= 0.18859E-02
rms(prec ) = 0.23473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
6.8554 3.0902 2.3444 1.5268 1.5268 1.3545 1.0404 1.0404 1.1408 1.1408
0.9009 0.9009 0.8104 0.7913 0.7913 0.3257 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22027.41755454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35308176
PAW double counting = 18938.53309540 -18794.03530381
entropy T*S EENTRO = 0.04503274
eigenvalues EBANDS = -2156.95064051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13792563 eV
energy without entropy = -383.18295837 energy(sigma->0) = -383.15293654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1631889E-02 (-0.7275835E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1389656 magnetization
Broyden mixing:
rms(total) = 0.16198E-02 rms(broyden)= 0.16175E-02
rms(prec ) = 0.21055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
6.9556 3.1641 2.3327 1.7020 1.7020 1.2141 1.2141 1.2030 0.9892 0.9892
0.9649 0.9649 0.8581 0.8581 0.7650 0.7650 0.3257 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22027.55605403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34985802
PAW double counting = 18939.09463819 -18794.59698646
entropy T*S EENTRO = 0.04560566
eigenvalues EBANDS = -2156.81098221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13955751 eV
energy without entropy = -383.18516318 energy(sigma->0) = -383.15475940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8964468E-03 (-0.5429814E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1388893 magnetization
Broyden mixing:
rms(total) = 0.17271E-02 rms(broyden)= 0.17231E-02
rms(prec ) = 0.21826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
6.9875 3.2084 1.3753 2.2566 1.5192 1.5192 1.5930 1.0460 1.0460 1.2465
1.2465 0.9398 0.9398 0.8693 0.8693 0.7996 0.7996 0.3257 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22027.64601569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34841508
PAW double counting = 18939.37122893 -18794.87363619
entropy T*S EENTRO = 0.04618702
eigenvalues EBANDS = -2156.72099643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14045396 eV
energy without entropy = -383.18664098 energy(sigma->0) = -383.15584963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.1932743E-03 (-0.2784672E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1388796 magnetization
Broyden mixing:
rms(total) = 0.17459E-02 rms(broyden)= 0.17443E-02
rms(prec ) = 0.21174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
7.1436 2.2483 3.2464 2.2301 2.2301 1.4297 1.4297 1.0293 1.0293 1.1701
1.1701 0.9414 0.9414 0.9452 0.9452 0.8030 0.8030 0.3257 0.3257 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22027.63216814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34895187
PAW double counting = 18939.58788673 -18795.09021144
entropy T*S EENTRO = 0.04562917
eigenvalues EBANDS = -2156.73471220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14026069 eV
energy without entropy = -383.18588986 energy(sigma->0) = -383.15547041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1527245E-03 (-0.4220999E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1388618 magnetization
Broyden mixing:
rms(total) = 0.17657E-02 rms(broyden)= 0.17640E-02
rms(prec ) = 0.20807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
7.3773 3.8874 3.5196 2.2634 2.2634 1.3853 1.3853 1.0708 1.0708 1.2717
1.2717 0.9623 0.9623 1.0052 1.0052 0.3257 0.3257 0.7918 0.7918 0.6994
0.6551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22027.64604691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34869539
PAW double counting = 18939.82391394 -18795.32603611
entropy T*S EENTRO = 0.04513369
eigenvalues EBANDS = -2156.72043673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14041341 eV
energy without entropy = -383.18554710 energy(sigma->0) = -383.15545798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4773459E-03 (-0.1227775E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1389051 magnetization
Broyden mixing:
rms(total) = 0.12771E-02 rms(broyden)= 0.12662E-02
rms(prec ) = 0.15138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7340
7.8698 5.0096 4.1619 2.5020 2.5020 1.5031 1.5031 1.1251 1.1251 1.0576
1.0576 1.1293 1.0560 1.0560 0.9307 0.9307 0.3257 0.3257 0.8006 0.8006
0.8079 0.5676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22027.62573739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34737652
PAW double counting = 18940.26573651 -18795.76787278
entropy T*S EENTRO = 0.04411608
eigenvalues EBANDS = -2156.73887302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14089076 eV
energy without entropy = -383.18500684 energy(sigma->0) = -383.15559612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.9083868E-03 (-0.1961053E-04)
number of electron 184.0000091 magnetization
augmentation part 6.1389576 magnetization
Broyden mixing:
rms(total) = 0.14269E-02 rms(broyden)= 0.14183E-02
rms(prec ) = 0.15813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
7.9468 5.5558 4.3351 2.5419 2.5419 1.5109 1.5109 1.1255 1.1255 1.0879
1.0879 1.1732 1.0586 1.0586 0.9353 0.9353 0.7971 0.7971 0.7832 0.3257
0.3257 0.5980 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22027.63814311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34535217
PAW double counting = 18940.48068598 -18795.98267858
entropy T*S EENTRO = 0.04327907
eigenvalues EBANDS = -2156.72465799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14179914 eV
energy without entropy = -383.18507821 energy(sigma->0) = -383.15622550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1790410E-03 (-0.8408721E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1388582 magnetization
Broyden mixing:
rms(total) = 0.21285E-02 rms(broyden)= 0.21267E-02
rms(prec ) = 0.22509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
7.9480 5.6825 4.3123 2.5428 2.5428 1.4984 1.4984 1.1056 1.1056 1.1015
1.1015 1.1666 1.0602 1.0602 0.9378 0.9378 0.8009 0.8009 0.7880 0.3257
0.3257 0.6022 0.2727 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22027.61637687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34548656
PAW double counting = 18940.47319477 -18795.97524439
entropy T*S EENTRO = 0.04279607
eigenvalues EBANDS = -2156.74619764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14197819 eV
energy without entropy = -383.18477426 energy(sigma->0) = -383.15624354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1683349E-05 (-0.1313312E-05)
number of electron 184.0000091 magnetization
augmentation part 6.1388582 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15694.09265772
-Hartree energ DENC = -22027.61379979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34549377
PAW double counting = 18940.43709949 -18795.93914772
entropy T*S EENTRO = 0.04276130
eigenvalues EBANDS = -2156.74875024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14197987 eV
energy without entropy = -383.18474117 energy(sigma->0) = -383.15623364
--------------------------------------------------------------------------------------------------------
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 -57.6486 2 -57.5720 3 -57.8816 4 -57.6776 5 -57.5010
6 -58.0425 7 -93.2209 8 -93.4245 9 -93.3202 10 -93.0453
11 -92.9976 12 -93.2078 13 -93.5832 14 -93.3198 15 -93.0705
16 -93.1750 17 -79.5030 18 -79.9540 19 -80.4196 20 -80.1598
21 -79.5393 22 -79.9299 23 -80.5103 24 -80.2811 25 -72.2151
26 -72.3908 27 -72.5397 28 -72.1751 29 -72.6255 30 -72.4280
31 -41.7296 32 -41.6620 33 -43.5440 34 -41.3795 35 -41.3266
36 -41.4070 37 -41.7106 38 -41.8148 39 -41.7418 40 -44.7427
41 -44.5639 42 -40.0738 43 -39.9770 44 -40.0429 45 -40.0424
46 -39.9506 47 -40.0269 48 -43.1000 49 -43.1163 50 -43.2311
51 -43.2467 52 -41.7977 53 -41.6967 54 -43.6252 55 -41.5500
56 -41.4286 57 -41.4469 58 -41.8257 59 -41.8777 60 -41.8158
61 -44.8205 62 -44.7234 63 -40.1039 64 -40.0368 65 -40.1272
66 -40.0903 67 -40.1588 68 -40.1694 69 -43.3107 70 -43.2765
71 -43.1827 72 -43.1968
E-fermi : -5.3876 XC(G=0): -1.0621 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0703 2.00000
2 -24.9250 2.00000
3 -24.5076 2.00000
4 -24.4517 2.00000
5 -24.2424 2.00000
6 -24.2416 2.00000
7 -23.7321 2.00000
8 -23.7180 2.00000
9 -20.8065 2.00000
10 -20.7230 2.00000
11 -20.5970 2.00000
12 -20.5369 2.00000
13 -19.8207 2.00000
14 -19.7727 2.00000
15 -17.4404 2.00000
16 -17.2815 2.00000
17 -16.9281 2.00000
18 -16.7117 2.00000
19 -16.4418 2.00000
20 -16.2783 2.00000
21 -13.7407 2.00000
22 -13.7049 2.00000
23 -13.4466 2.00000
24 -13.2581 2.00000
25 -13.0313 2.00000
26 -13.0089 2.00000
27 -12.5333 2.00000
28 -12.3914 2.00000
29 -12.3776 2.00000
30 -12.2893 2.00000
31 -11.7911 2.00000
32 -11.7787 2.00000
33 -11.6990 2.00000
34 -11.6439 2.00000
35 -11.5793 2.00000
36 -11.5077 2.00000
37 -10.7345 2.00000
38 -10.6842 2.00000
39 -10.3828 2.00000
40 -10.3059 2.00000
41 -10.1429 2.00000
42 -10.0776 2.00000
43 -9.9095 2.00000
44 -9.8744 2.00000
45 -9.8488 2.00000
46 -9.8234 2.00000
47 -9.7446 2.00000
48 -9.6660 2.00000
49 -9.5330 2.00000
50 -9.5182 2.00000
51 -9.4306 2.00000
52 -9.3950 2.00000
53 -9.2659 2.00000
54 -9.2144 2.00000
55 -9.1549 2.00000
56 -9.1380 2.00000
57 -8.8563 2.00000
58 -8.8436 2.00000
59 -8.7599 2.00000
60 -8.6857 2.00000
61 -8.6424 2.00000
62 -8.4872 2.00000
63 -8.3291 2.00000
64 -8.2844 2.00000
65 -8.2157 2.00000
66 -8.1791 2.00000
67 -8.0770 2.00000
68 -8.0063 2.00000
69 -7.8523 2.00000
70 -7.7655 2.00000
71 -7.7280 2.00000
72 -7.5968 2.00000
73 -7.4961 2.00000
74 -7.4299 2.00000
75 -7.3633 2.00000
76 -7.2898 2.00000
77 -7.2319 2.00000
78 -7.1998 2.00000
79 -7.1033 2.00000
80 -7.0541 2.00000
81 -6.8720 2.00000
82 -6.8253 2.00000
83 -6.7456 2.00000
84 -6.5154 2.00000
85 -6.2990 2.00000
86 -6.2809 2.00000
87 -6.0708 2.00002
88 -5.9202 2.00108
89 -5.8038 2.01221
90 -5.6131 2.06760
91 -5.5721 2.03019
92 -5.5193 1.88890
93 -0.9667 -0.00000
94 -0.6906 -0.00000
95 -0.5786 -0.00000
96 -0.4797 -0.00000
97 -0.3061 -0.00000
98 -0.2626 -0.00000
99 -0.1079 -0.00000
100 -0.0095 0.00000
101 0.0555 0.00000
102 0.1804 0.00000
103 0.1980 0.00000
104 0.2359 0.00000
105 0.2904 0.00000
106 0.3349 0.00000
107 0.3924 0.00000
108 0.3997 0.00000
109 0.4832 0.00000
110 0.5060 0.00000
111 0.5196 0.00000
112 0.5502 0.00000
113 0.6055 0.00000
114 0.6736 0.00000
115 0.6897 0.00000
116 0.7110 0.00000
117 0.7149 0.00000
118 0.7654 0.00000
119 0.7933 0.00000
120 0.8285 0.00000
121 0.8449 0.00000
122 0.8675 0.00000
123 0.8929 0.00000
124 0.9061 0.00000
125 0.9444 0.00000
126 1.0063 0.00000
127 1.0107 0.00000
128 1.0475 0.00000
129 1.0610 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 13.542 0.000 -0.003 -0.001 -0.001 0.011 0.005
13.542 18.006 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.320 -0.002 0.003 8.453 0.004 -0.005
-0.003 -0.004 -0.002 -4.315 -0.001 0.004 8.445 0.002
-0.001 -0.002 0.003 -0.001 -4.316 -0.005 0.002 8.446
-0.001 -0.001 8.453 0.004 -0.005 -18.677 -0.008 0.010
0.011 0.014 0.004 8.445 0.002 -0.008 -18.661 -0.003
0.005 0.006 -0.005 0.002 8.446 0.010 -0.003 -18.663
total augmentation occupancy for first ion, spin component: 1
7.219 -3.053 0.021 -0.198 -0.121 0.003 -0.031 -0.019
-3.053 1.318 -0.016 0.160 0.090 -0.002 0.017 0.010
0.021 -0.016 1.584 -0.004 0.003 0.136 0.005 -0.006
-0.198 0.160 -0.004 1.595 -0.005 0.005 0.128 0.001
-0.121 0.090 0.003 -0.005 1.592 -0.006 0.001 0.128
0.003 -0.002 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.005 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 3034.07173 5831.66627 6828.34230 1259.74532 1085.79110 -1001.52979
Hartree 5083.96705 7869.16687 9074.55109 1036.06023 925.15575 -958.39955
E(xc) -724.15228 -723.70333 -724.28319 0.64210 0.40594 0.04318
Local -10095.78296-15666.25130-17908.43881 -2253.23015 -1997.00383 1972.85918
n-local -62.99412 -63.38228 -65.60761 0.81356 0.19439 0.87738
augment 9.79991 9.37679 11.77675 -2.19782 -0.57294 -0.56573
Kinetic 2732.90467 2721.46980 2758.33029 -45.25933 -14.21783 -12.93475
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4232486 -8.8944381 -12.5664394 -3.4260850 -0.2474284 0.3499196
in kB -1.6775239 -1.5833852 -2.2370738 -0.6099106 -0.0440471 0.0622926
external PRESSURE = -1.8326610 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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-.897E+02 -.261E+02 0.536E+02 0.962E+02 0.267E+02 -.562E+02 -.660E+01 -.625E+00 0.262E+01 0.987E-02 0.362E-03 -.369E-02
-.794E+02 0.415E+02 -.378E+02 0.840E+02 -.469E+02 0.399E+02 -.453E+01 0.530E+01 -.199E+01 -.383E-02 0.407E-02 -.959E-03
-.680E+02 -.733E+02 0.139E+02 0.717E+02 0.790E+02 -.168E+02 -.360E+01 -.561E+01 0.283E+01 -.300E-02 -.476E-02 0.296E-02
-----------------------------------------------------------------------------------------------
-.385E+02 0.227E+02 0.914E+02 -.213E-12 0.426E-13 -.767E-12 0.385E+02 -.227E+02 -.914E+02 -.273E-01 -.654E-01 0.444E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86395 10.51878 6.35129 -0.066364 0.103573 -0.048418
11.25534 8.32269 8.54940 -0.002762 0.023543 -0.017822
13.93958 10.32083 6.17043 0.074231 0.028378 -0.049824
17.39533 7.14633 4.62250 0.042799 0.005262 0.078920
15.54142 7.84261 6.97040 0.056416 -0.169630 -0.082486
15.07670 5.15803 4.00198 0.011031 0.003890 -0.005048
10.30395 9.84341 8.02090 0.007286 0.026713 -0.066426
12.47947 11.44125 6.26224 -0.165699 0.083840 0.031495
7.14833 9.51200 8.35830 -0.046385 0.025843 0.006932
5.47849 7.85365 10.20922 0.002350 -0.013051 0.006994
7.02663 6.53876 7.87023 0.001660 -0.017768 0.006731
17.30164 7.76772 6.40686 0.148716 -0.062157 -0.061469
16.90509 5.36868 4.35338 0.030275 0.040903 -0.004252
19.22770 10.21696 6.88653 -0.172529 -0.083300 -0.075589
18.96234 12.39660 8.94771 -0.060478 -0.045732 -0.061272
18.04603 12.91379 6.10878 -0.025053 0.004843 -0.108880
10.40350 11.04614 9.14982 0.003584 0.009401 0.030093
8.71705 9.39749 7.90068 0.085055 0.004387 -0.009228
12.55332 12.27056 7.72625 -0.061677 0.127665 -0.159874
12.48953 12.45066 4.93423 -0.063474 0.039278 0.173728
18.21525 6.80822 7.40153 0.082702 0.016971 -0.172437
17.91097 9.30799 6.45733 0.107751 -0.050582 0.132814
17.36257 4.59700 5.76874 -0.012099 -0.005294 0.004532
17.79568 4.63213 3.15487 0.014342 -0.034177 -0.015790
6.55864 7.93876 8.83049 -0.004298 -0.000121 -0.001863
7.06361 6.78415 6.16583 0.000193 -0.003166 0.004115
4.05219 8.81884 10.10210 0.002572 -0.000090 0.001719
18.75902 11.83881 7.28661 0.055695 -0.034924 0.171054
18.38109 12.52419 4.46405 0.054018 -0.076602 -0.102629
20.54482 12.79381 9.49502 -0.150416 -0.008976 0.011591
10.87038 9.70467 5.60315 0.020574 0.088254 0.020800
10.09404 11.24068 6.01971 -0.065876 -0.076519 0.011271
11.11640 11.69037 8.95341 -0.014361 0.002679 0.005838
11.15498 7.50181 7.82328 -0.000045 -0.000908 -0.004632
10.87519 7.96173 9.51718 -0.002820 0.007436 -0.001083
12.32678 8.54144 8.67430 0.000695 -0.002942 -0.003113
14.93471 10.80864 6.18647 -0.272351 -0.046242 -0.016455
13.87905 9.66618 5.27896 -0.000839 0.174978 0.185967
13.87107 9.68895 7.06875 0.063337 0.051219 -0.155737
13.33691 12.82522 7.87336 -0.035524 0.032051 0.042895
13.37638 12.54756 4.55002 -0.048064 0.113446 -0.096073
6.97581 10.42690 9.52793 0.001023 -0.007543 -0.006884
6.38367 10.04553 7.19260 0.003071 -0.006120 0.002273
5.09259 6.41914 10.33208 0.003479 0.006980 0.004688
6.17029 8.34174 11.43697 0.003202 0.003745 -0.004042
8.40497 6.10574 8.24438 -0.008207 0.002600 -0.002705
6.03242 5.47095 8.17612 0.002485 0.001932 -0.002234
7.85582 7.26713 5.74849 0.004243 0.000873 -0.003212
6.20913 7.00090 5.65775 -0.010439 0.002136 -0.006245
4.04723 9.77130 10.45675 0.002187 0.006572 0.002674
3.37287 8.70055 9.35486 -0.003310 -0.004367 -0.004215
16.80210 7.78936 3.94539 0.040031 -0.013907 0.122052
18.45065 7.25211 4.31509 0.005988 -0.027426 -0.041982
18.07078 5.87141 7.15013 0.140982 -0.096629 0.070066
15.04924 8.44449 6.20314 -0.113157 -0.156911 0.113384
15.45606 8.36784 7.93434 -0.040580 -0.097069 -0.046350
15.01138 6.87666 7.02354 0.246571 0.027259 0.074957
14.79820 4.09564 3.93277 0.001869 -0.010436 0.001239
14.79754 5.64023 3.05130 -0.002291 -0.001736 0.005948
14.46466 5.61413 4.79447 0.003751 0.000716 0.005470
17.44472 3.63050 5.73612 0.004714 -0.014539 0.003721
17.39820 4.54966 2.27533 -0.005654 -0.008018 -0.024251
19.88797 9.64332 8.09316 0.018534 -0.008008 0.040218
20.17632 10.21049 5.73558 0.000589 -0.008825 -0.013233
18.13270 13.63569 9.04131 0.009419 0.001412 -0.001393
18.46725 11.33339 9.86876 0.016852 0.015814 -0.013460
16.55269 12.89766 6.21792 -0.014027 0.003381 0.006697
18.55445 14.29033 6.37377 0.004269 0.015120 0.011230
17.88599 11.75927 4.00622 0.053147 0.087909 0.052748
19.32983 12.60156 4.09620 -0.119643 -0.014831 0.051846
21.18264 12.04949 9.75717 0.086260 -0.090545 0.037920
21.05169 13.57136 9.08536 0.070470 0.108090 -0.044016
-----------------------------------------------------------------------------------
total drift: 0.011073 -0.034662 -0.002277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1419798685 eV
energy without entropy= -383.1847411691 energy(sigma->0) = -383.15623364
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.490 0.013 2.174
2 0.672 1.504 0.017 2.193
3 0.674 1.511 0.017 2.203
4 0.671 1.489 0.013 2.173
5 0.674 1.518 0.017 2.209
6 0.672 1.504 0.017 2.192
7 0.666 0.957 0.333 1.956
8 0.675 0.968 0.320 1.963
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.669 0.961 0.334 1.963
13 0.672 0.959 0.318 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 0.241 1.900
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.946 0.010 4.200
20 1.248 2.936 0.011 4.195
21 1.247 2.942 0.011 4.200
22 1.236 2.966 0.005 4.206
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 2.239 0.014 3.217
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 0.159 0.002 0.000 0.161
38 0.161 0.002 0.000 0.163
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
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 0.155
55 0.164 0.002 0.000 0.167
56 0.161 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
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 0.153
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 303.514
User time (sec): 299.411
System time (sec): 4.103
Elapsed time (sec): 303.562
Maximum memory used (kb): 2887004.
Average memory used (kb): N/A
Minor page faults: 243955
Major page faults: 0
Voluntary context switches: 3205