iterations/neb0_image07_iter69_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 12:57:43
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.218 0.526 0.332- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.271 0.396 0.283- 36 1.09 34 1.10 35 1.10 7 1.85
3 0.141 0.455 0.233- 37 1.11 39 1.11 38 1.11 8 1.88
4 0.642 0.647 0.481- 52 1.11 53 1.15 13 1.81 12 1.91
5 0.548 0.582 0.489- 56 1.00 55 1.09 57 1.12 12 1.90
6 0.592 0.776 0.481- 58 1.09 60 1.09 59 1.10 13 1.80
7 0.271 0.488 0.290- 17 1.65 18 1.65 2 1.85 1 1.87
8 0.172 0.535 0.252- 20 1.67 19 1.69 1 1.85 3 1.88
9 0.362 0.538 0.368- 43 1.45 42 1.50 18 1.69 25 1.78
10 0.452 0.473 0.363- 45 1.40 44 1.51 27 1.78 25 1.80
11 0.378 0.420 0.493- 47 1.48 46 1.49 25 1.72 26 1.72
12 0.606 0.576 0.437- 22 1.66 21 1.69 5 1.90 4 1.91
13 0.638 0.730 0.433- 24 1.61 23 1.65 6 1.80 4 1.81
14 0.633 0.420 0.430- 64 1.45 63 1.51 22 1.64 28 1.73
15 0.569 0.323 0.361- 65 1.50 66 1.52 28 1.67 30 1.72
16 0.562 0.369 0.555- 67 1.46 68 1.52 29 1.70 28 1.79
17 0.285 0.522 0.193- 33 0.98 7 1.65
18 0.309 0.509 0.365- 7 1.65 9 1.69
19 0.196 0.561 0.157- 40 0.95 8 1.69
20 0.136 0.596 0.278- 41 0.96 8 1.67
21 0.599 0.584 0.326- 54 1.01 12 1.69
22 0.624 0.499 0.454- 14 1.64 12 1.66
23 0.636 0.714 0.326- 61 0.97 13 1.65
24 0.685 0.767 0.450- 62 1.00 13 1.61
25 0.396 0.472 0.409- 11 1.72 9 1.78 10 1.80
26 0.349 0.461 0.576- 49 1.01 48 1.02 11 1.72
27 0.479 0.552 0.357- 50 0.87 51 1.06 10 1.78
28 0.586 0.371 0.445- 15 1.67 14 1.73 16 1.79
29 0.598 0.386 0.640- 69 1.01 70 1.02 16 1.70
30 0.602 0.260 0.321- 72 1.02 71 1.02 15 1.72
31 0.207 0.497 0.391- 1 1.10
32 0.227 0.577 0.356- 1 1.11
33 0.260 0.542 0.162- 17 0.98
34 0.266 0.373 0.349- 2 1.10
35 0.303 0.377 0.257- 2 1.10
36 0.244 0.379 0.239- 2 1.09
37 0.114 0.461 0.183- 3 1.11
38 0.125 0.437 0.296- 3 1.11
39 0.163 0.415 0.210- 3 1.11
40 0.178 0.584 0.114- 19 0.95
41 0.108 0.583 0.305- 20 0.96
42 0.374 0.557 0.275- 9 1.50
43 0.363 0.596 0.427- 9 1.45
44 0.479 0.425 0.417- 10 1.51
45 0.452 0.457 0.273- 10 1.40
46 0.347 0.370 0.452- 11 1.49
47 0.419 0.388 0.528- 11 1.48
48 0.317 0.475 0.564- 26 1.02
49 0.367 0.489 0.620- 26 1.01
50 0.498 0.573 0.322- 27 0.87
51 0.472 0.579 0.416- 27 1.06
52 0.640 0.643 0.555- 4 1.11
53 0.674 0.620 0.464- 4 1.15
54 0.612 0.628 0.303- 21 1.01
55 0.549 0.574 0.561- 5 1.09
56 0.531 0.543 0.466- 5 1.00
57 0.531 0.631 0.478- 5 1.12
58 0.592 0.825 0.450- 6 1.09
59 0.594 0.782 0.553- 6 1.10
60 0.561 0.751 0.464- 6 1.09
61 0.642 0.753 0.289- 23 0.97
62 0.687 0.804 0.495- 24 1.00
63 0.644 0.418 0.331- 14 1.51
64 0.672 0.400 0.482- 14 1.45
65 0.526 0.291 0.392- 15 1.50
66 0.559 0.365 0.279- 15 1.52
67 0.525 0.416 0.560- 16 1.46
68 0.545 0.298 0.565- 16 1.52
69 0.604 0.435 0.656- 29 1.01
70 0.625 0.357 0.653- 29 1.02
71 0.627 0.270 0.277- 30 1.02
72 0.611 0.221 0.362- 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)
0.218135930 0.525996120 0.332198970
0.270771240 0.395670410 0.283380510
0.140521360 0.455053680 0.233247610
0.641891730 0.647147130 0.481271450
0.547955080 0.581819030 0.489266090
0.592164720 0.775883960 0.480584150
0.271110420 0.488157680 0.289758130
0.171987360 0.535061990 0.251656670
0.361963980 0.537979960 0.368071560
0.451555650 0.473263940 0.363463730
0.377554640 0.419766150 0.492868390
0.605547090 0.576138250 0.436746970
0.638273440 0.730258850 0.433365610
0.633054770 0.419805640 0.429682170
0.568656040 0.322932110 0.361110150
0.562198240 0.369337790 0.554895190
0.285300630 0.522022620 0.193356690
0.308994720 0.508756040 0.364954330
0.196373480 0.560938220 0.156516670
0.136113490 0.596015340 0.278108840
0.598813930 0.583899130 0.325517670
0.623869940 0.498692950 0.453814140
0.636081650 0.714138350 0.325603860
0.685158960 0.767475780 0.450238200
0.396035800 0.471620020 0.409096690
0.349204500 0.461197100 0.575947960
0.479312010 0.551508120 0.356924070
0.586104580 0.371212060 0.445333730
0.597531320 0.386297080 0.640267550
0.601979920 0.259610660 0.321470140
0.206945290 0.497458790 0.391015360
0.226625790 0.576809320 0.355947450
0.259998120 0.542324550 0.161966950
0.265788340 0.373223760 0.349484730
0.302667510 0.377298020 0.256979870
0.244366410 0.378560160 0.239067180
0.113853330 0.460805610 0.182972090
0.125081870 0.437130610 0.295933920
0.163310180 0.415182980 0.209842280
0.178403090 0.583610460 0.113996330
0.108379430 0.583456070 0.304585880
0.374418630 0.557211970 0.274972130
0.363276050 0.595578990 0.427049930
0.479239410 0.424629190 0.417195260
0.452372610 0.457150000 0.272615310
0.346538670 0.370258620 0.451505530
0.418574980 0.388008760 0.527544620
0.316802860 0.474656630 0.564058720
0.367242960 0.488668680 0.619828670
0.498032130 0.572532760 0.322409590
0.471874890 0.579048000 0.415772680
0.639508990 0.642836160 0.554769110
0.674392140 0.619666700 0.463988990
0.611666030 0.627514820 0.303094970
0.548804040 0.574437420 0.561278780
0.530709890 0.542715270 0.466131250
0.531157670 0.631371630 0.478102290
0.591745300 0.825376600 0.450255580
0.593800440 0.781575950 0.553273630
0.560973760 0.750718680 0.464485540
0.642456310 0.753116570 0.288926770
0.687216800 0.803953100 0.495484070
0.644028040 0.417935010 0.331439370
0.671554990 0.400443410 0.482476910
0.525921560 0.290999390 0.391898440
0.558752200 0.365211040 0.278863960
0.525302740 0.416440440 0.559613270
0.545376100 0.298274250 0.564524530
0.603697020 0.434684340 0.655861110
0.624623320 0.357042460 0.653087660
0.626637630 0.270315590 0.276791720
0.611343730 0.221414040 0.361997780
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)
0.21813593 0.52599612 0.33219897
0.27077124 0.39567041 0.28338051
0.14052136 0.45505368 0.23324761
0.64189173 0.64714713 0.48127145
0.54795508 0.58181903 0.48926609
0.59216472 0.77588396 0.48058415
0.27111042 0.48815768 0.28975813
0.17198736 0.53506199 0.25165667
0.36196398 0.53797996 0.36807156
0.45155565 0.47326394 0.36346373
0.37755464 0.41976615 0.49286839
0.60554709 0.57613825 0.43674697
0.63827344 0.73025885 0.43336561
0.63305477 0.41980564 0.42968217
0.56865604 0.32293211 0.36111015
0.56219824 0.36933779 0.55489519
0.28530063 0.52202262 0.19335669
0.30899472 0.50875604 0.36495433
0.19637348 0.56093822 0.15651667
0.13611349 0.59601534 0.27810884
0.59881393 0.58389913 0.32551767
0.62386994 0.49869295 0.45381414
0.63608165 0.71413835 0.32560386
0.68515896 0.76747578 0.45023820
0.39603580 0.47162002 0.40909669
0.34920450 0.46119710 0.57594796
0.47931201 0.55150812 0.35692407
0.58610458 0.37121206 0.44533373
0.59753132 0.38629708 0.64026755
0.60197992 0.25961066 0.32147014
0.20694529 0.49745879 0.39101536
0.22662579 0.57680932 0.35594745
0.25999812 0.54232455 0.16196695
0.26578834 0.37322376 0.34948473
0.30266751 0.37729802 0.25697987
0.24436641 0.37856016 0.23906718
0.11385333 0.46080561 0.18297209
0.12508187 0.43713061 0.29593392
0.16331018 0.41518298 0.20984228
0.17840309 0.58361046 0.11399633
0.10837943 0.58345607 0.30458588
0.37441863 0.55721197 0.27497213
0.36327605 0.59557899 0.42704993
0.47923941 0.42462919 0.41719526
0.45237261 0.45715000 0.27261531
0.34653867 0.37025862 0.45150553
0.41857498 0.38800876 0.52754462
0.31680286 0.47465663 0.56405872
0.36724296 0.48866868 0.61982867
0.49803213 0.57253276 0.32240959
0.47187489 0.57904800 0.41577268
0.63950899 0.64283616 0.55476911
0.67439214 0.61966670 0.46398899
0.61166603 0.62751482 0.30309497
0.54880404 0.57443742 0.56127878
0.53070989 0.54271527 0.46613125
0.53115767 0.63137163 0.47810229
0.59174530 0.82537660 0.45025558
0.59380044 0.78157595 0.55327363
0.56097376 0.75071868 0.46448554
0.64245631 0.75311657 0.28892677
0.68721680 0.80395310 0.49548407
0.64402804 0.41793501 0.33143937
0.67155499 0.40044341 0.48247691
0.52592156 0.29099939 0.39189844
0.55875220 0.36521104 0.27886396
0.52530274 0.41644044 0.55961327
0.54537610 0.29827425 0.56452453
0.60369702 0.43468434 0.65586111
0.62462332 0.35704246 0.65308766
0.62663763 0.27031559 0.27679172
0.61134373 0.22141404 0.36199778
position of ions in cartesian coordinates (Angst):
6.54407790 10.51992240 4.98298455
8.12313720 7.91340820 4.25070765
4.21564080 9.10107360 3.49871415
19.25675190 12.94294260 7.21907175
16.43865240 11.63638060 7.33899135
17.76494160 15.51767920 7.20876225
8.13331260 9.76315360 4.34637195
5.15962080 10.70123980 3.77485005
10.85891940 10.75959920 5.52107340
13.54666950 9.46527880 5.45195595
11.32663920 8.39532300 7.39302585
18.16641270 11.52276500 6.55120455
19.14820320 14.60517700 6.50048415
18.99164310 8.39611280 6.44523255
17.05968120 6.45864220 5.41665225
16.86594720 7.38675580 8.32342785
8.55901890 10.44045240 2.90035035
9.26984160 10.17512080 5.47431495
5.89120440 11.21876440 2.34775005
4.08340470 11.92030680 4.17163260
17.96441790 11.67798260 4.88276505
18.71609820 9.97385900 6.80721210
19.08244950 14.28276700 4.88405790
20.55476880 15.34951560 6.75357300
11.88107400 9.43240040 6.13645035
10.47613500 9.22394200 8.63921940
14.37936030 11.03016240 5.35386105
17.58313740 7.42424120 6.68000595
17.92593960 7.72594160 9.60401325
18.05939760 5.19221320 4.82205210
6.20835870 9.94917580 5.86523040
6.79877370 11.53618640 5.33921175
7.79994360 10.84649100 2.42950425
7.97365020 7.46447520 5.24227095
9.08002530 7.54596040 3.85469805
7.33099230 7.57120320 3.58600770
3.41559990 9.21611220 2.74458135
3.75245610 8.74261220 4.43900880
4.89930540 8.30365960 3.14763420
5.35209270 11.67220920 1.70994495
3.25138290 11.66912140 4.56878820
11.23255890 11.14423940 4.12458195
10.89828150 11.91157980 6.40574895
14.37718230 8.49258380 6.25792890
13.57117830 9.14300000 4.08922965
10.39616010 7.40517240 6.77258295
12.55724940 7.76017520 7.91316930
9.50408580 9.49313260 8.46088080
11.01728880 9.77337360 9.29743005
14.94096390 11.45065520 4.83614385
14.15624670 11.58096000 6.23659020
19.18526970 12.85672320 8.32153665
20.23176420 12.39333400 6.95983485
18.34998090 12.55029640 4.54642455
16.46412120 11.48874840 8.41918170
15.92129670 10.85430540 6.99196875
15.93473010 12.62743260 7.17153435
17.75235900 16.50753200 6.75383370
17.81401320 15.63151900 8.29910445
16.82921280 15.01437360 6.96728310
19.27368930 15.06233140 4.33390155
20.61650400 16.07906200 7.43226105
19.32084120 8.35870020 4.97159055
20.14664970 8.00886820 7.23715365
15.77764680 5.81998780 5.87847660
16.76256600 7.30422080 4.18295940
15.75908220 8.32880880 8.39419905
16.36128300 5.96548500 8.46786795
18.11091060 8.69368680 9.83791665
18.73869960 7.14084920 9.79631490
18.79912890 5.40631180 4.15187580
18.34031190 4.42828080 5.42996670
--------------------------------------------------------------------------------------------------------
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 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1456980E+04 (-0.4427488E+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 = 15123.38546455
-Hartree energ DENC = -20629.46269332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71096041
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01267351
eigenvalues EBANDS = -1107.49146815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1456.97954217 eV
energy without entropy = 1456.99221568 energy(sigma->0) = 1456.98376667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1226168E+04 (-0.1151951E+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 = 15123.38546455
-Hartree energ DENC = -20629.46269332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71096041
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05695007
eigenvalues EBANDS = -2333.72866263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.81197127 eV
energy without entropy = 230.75502121 energy(sigma->0) = 230.79298792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5907859E+03 (-0.5872785E+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 = 15123.38546455
-Hartree energ DENC = -20629.46269332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71096041
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02402788
eigenvalues EBANDS = -2924.48163188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.97392017 eV
energy without entropy = -359.99794805 energy(sigma->0) = -359.98192946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7209539E+02 (-0.7180858E+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 = 15123.38546455
-Hartree energ DENC = -20629.46269332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71096041
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04679148
eigenvalues EBANDS = -2996.59978464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.06930933 eV
energy without entropy = -432.11610081 energy(sigma->0) = -432.08490649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1633234E+01 (-0.1630041E+01)
number of electron 183.9999965 magnetization
augmentation part 8.3160254 magnetization
Broyden mixing:
rms(total) = 0.43085E+01 rms(broyden)= 0.43060E+01
rms(prec ) = 0.44699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -20629.46269332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71096041
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04752010
eigenvalues EBANDS = -2998.23374731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.70254338 eV
energy without entropy = -433.75006348 energy(sigma->0) = -433.71838341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4693496E+02 (-0.1485499E+02)
number of electron 183.9999968 magnetization
augmentation part 6.4153780 magnetization
Broyden mixing:
rms(total) = 0.21109E+01 rms(broyden)= 0.21102E+01
rms(prec ) = 0.21493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21061.55223692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.11850902
PAW double counting = 10186.30020956 -10040.87605468
entropy T*S EENTRO = 0.04180752
eigenvalues EBANDS = -2539.42698533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.76758068 eV
energy without entropy = -386.80938820 energy(sigma->0) = -386.78151652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3565528E+01 (-0.1353737E+01)
number of electron 183.9999968 magnetization
augmentation part 6.1190708 magnetization
Broyden mixing:
rms(total) = 0.10540E+01 rms(broyden)= 0.10538E+01
rms(prec ) = 0.10796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
1.2828 1.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21205.45713207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.37437262
PAW double counting = 15207.79503314 -15063.13550802
entropy T*S EENTRO = 0.02884939
eigenvalues EBANDS = -2399.43483829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20205310 eV
energy without entropy = -383.23090248 energy(sigma->0) = -383.21166956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1482557E+01 (-0.2024852E+00)
number of electron 183.9999967 magnetization
augmentation part 6.2132890 magnetization
Broyden mixing:
rms(total) = 0.43897E+00 rms(broyden)= 0.43894E+00
rms(prec ) = 0.45794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
2.2976 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21279.68168727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.29022545
PAW double counting = 17447.15029795 -17302.71176150
entropy T*S EENTRO = 0.01506883
eigenvalues EBANDS = -2327.40880922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.71949563 eV
energy without entropy = -381.73456446 energy(sigma->0) = -381.72451858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5959059E+00 (-0.6932162E-01)
number of electron 183.9999968 magnetization
augmentation part 6.1841907 magnetization
Broyden mixing:
rms(total) = 0.93793E-01 rms(broyden)= 0.93729E-01
rms(prec ) = 0.11506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
2.2621 1.0334 1.0334 1.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21367.47528198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60163662
PAW double counting = 19240.67161024 -19096.55873270
entropy T*S EENTRO = 0.01224046
eigenvalues EBANDS = -2243.00223255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.12358976 eV
energy without entropy = -381.13583022 energy(sigma->0) = -381.12766991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5735149E-01 (-0.1121871E-01)
number of electron 183.9999968 magnetization
augmentation part 6.1722777 magnetization
Broyden mixing:
rms(total) = 0.68289E-01 rms(broyden)= 0.68269E-01
rms(prec ) = 0.86007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
2.2079 0.9047 1.1213 1.1213 1.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21389.67342877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08715185
PAW double counting = 19256.86520371 -19112.69802597
entropy T*S EENTRO = 0.01289073
eigenvalues EBANDS = -2221.28719997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.06623827 eV
energy without entropy = -381.07912900 energy(sigma->0) = -381.07053518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3885621E-01 (-0.1797056E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1735617 magnetization
Broyden mixing:
rms(total) = 0.35624E-01 rms(broyden)= 0.35619E-01
rms(prec ) = 0.53949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
2.3746 2.3746 1.1077 1.1077 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21409.89551018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41724022
PAW double counting = 19261.93539213 -19117.69401456
entropy T*S EENTRO = 0.01223548
eigenvalues EBANDS = -2201.42989531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.02738207 eV
energy without entropy = -381.03961755 energy(sigma->0) = -381.03146056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2603299E-01 (-0.1842617E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1704588 magnetization
Broyden mixing:
rms(total) = 0.21760E-01 rms(broyden)= 0.21755E-01
rms(prec ) = 0.35057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
2.9442 2.5182 0.9312 1.1381 1.1381 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21435.16903903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84368290
PAW double counting = 19256.83491931 -19112.54111906
entropy T*S EENTRO = 0.01180846
eigenvalues EBANDS = -2176.60877181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.00134908 eV
energy without entropy = -381.01315754 energy(sigma->0) = -381.00528523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1448249E-02 (-0.2347020E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1658568 magnetization
Broyden mixing:
rms(total) = 0.14701E-01 rms(broyden)= 0.14691E-01
rms(prec ) = 0.22518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
3.2347 2.4976 1.3010 1.3010 1.0320 1.0320 0.9001 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21454.87405562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.09024820
PAW double counting = 19230.96005679 -19086.64186157
entropy T*S EENTRO = 0.01168208
eigenvalues EBANDS = -2157.17314085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.99990083 eV
energy without entropy = -381.01158291 energy(sigma->0) = -381.00379485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9769965E-02 (-0.8689176E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1659038 magnetization
Broyden mixing:
rms(total) = 0.13738E-01 rms(broyden)= 0.13728E-01
rms(prec ) = 0.18318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
3.5087 2.4653 1.2040 1.2040 1.4029 0.9495 0.9495 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21464.45862773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.15251693
PAW double counting = 19212.34794536 -19068.02031030
entropy T*S EENTRO = 0.01165481
eigenvalues EBANDS = -2147.67002001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.00967079 eV
energy without entropy = -381.02132560 energy(sigma->0) = -381.01355573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9313611E-02 (-0.3126875E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1658302 magnetization
Broyden mixing:
rms(total) = 0.66037E-02 rms(broyden)= 0.65995E-02
rms(prec ) = 0.10501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
5.2405 2.5404 2.2926 1.0814 1.0814 1.0927 1.0927 1.1610 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21471.74807670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.20457136
PAW double counting = 19208.30204910 -19063.97198490
entropy T*S EENTRO = 0.01164220
eigenvalues EBANDS = -2140.44435560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.01898440 eV
energy without entropy = -381.03062660 energy(sigma->0) = -381.02286513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9996853E-02 (-0.2049813E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1660860 magnetization
Broyden mixing:
rms(total) = 0.61041E-02 rms(broyden)= 0.61024E-02
rms(prec ) = 0.75357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7730
5.7874 2.7247 2.3663 1.1470 1.1470 1.1001 1.1001 1.1856 1.1856 0.8861
0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21479.58943560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23356552
PAW double counting = 19199.21641716 -19054.88068416
entropy T*S EENTRO = 0.01163389
eigenvalues EBANDS = -2132.64764822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.02898126 eV
energy without entropy = -381.04061514 energy(sigma->0) = -381.03285922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7959500E-02 (-0.1648385E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1662274 magnetization
Broyden mixing:
rms(total) = 0.46477E-02 rms(broyden)= 0.46440E-02
rms(prec ) = 0.55869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
5.8942 2.7977 2.3762 1.1722 1.1722 1.2052 1.2052 1.1238 1.1238 0.9428
0.7985 0.5769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21481.64781105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23519701
PAW double counting = 19201.47565104 -19057.14073638
entropy T*S EENTRO = 0.01163190
eigenvalues EBANDS = -2130.59804341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.03694076 eV
energy without entropy = -381.04857265 energy(sigma->0) = -381.04081805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6186979E-02 (-0.3533921E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1654802 magnetization
Broyden mixing:
rms(total) = 0.39826E-02 rms(broyden)= 0.39819E-02
rms(prec ) = 0.46316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8039
6.4092 3.3547 2.4790 2.0899 1.0262 1.0262 1.1913 1.1913 0.9857 0.9857
0.9167 0.8974 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21482.37703264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23136960
PAW double counting = 19207.44187699 -19063.10864515
entropy T*S EENTRO = 0.01163146
eigenvalues EBANDS = -2129.86949814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.04312773 eV
energy without entropy = -381.05475919 energy(sigma->0) = -381.04700489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7083922E-02 (-0.5831123E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1652837 magnetization
Broyden mixing:
rms(total) = 0.17553E-02 rms(broyden)= 0.17547E-02
rms(prec ) = 0.21278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
7.3558 3.7713 2.3989 2.3989 1.0667 1.0667 1.1397 1.1397 0.8919 0.8919
0.9600 0.9600 0.9883 0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21483.43861478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22327656
PAW double counting = 19215.31549458 -19070.98215728
entropy T*S EENTRO = 0.01163188
eigenvalues EBANDS = -2128.80701277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05021166 eV
energy without entropy = -381.06184354 energy(sigma->0) = -381.05408895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1978815E-02 (-0.1298721E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1654102 magnetization
Broyden mixing:
rms(total) = 0.12704E-02 rms(broyden)= 0.12693E-02
rms(prec ) = 0.15235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8631
7.6952 3.9741 2.4376 2.4376 1.0492 1.0492 1.2497 1.2497 1.0161 1.0161
1.0840 1.0840 0.9045 0.8495 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21483.69715213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21782239
PAW double counting = 19214.37377917 -19070.03953565
entropy T*S EENTRO = 0.01163300
eigenvalues EBANDS = -2128.54590741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05219047 eV
energy without entropy = -381.06382348 energy(sigma->0) = -381.05606814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1305625E-02 (-0.4826990E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1654437 magnetization
Broyden mixing:
rms(total) = 0.66798E-03 rms(broyden)= 0.66775E-03
rms(prec ) = 0.86923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8810
7.9912 4.3848 2.5074 2.5074 1.0520 1.0520 1.4125 1.4125 1.0612 1.0612
1.1191 1.1191 0.9124 0.8807 0.8111 0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21483.76899564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21516504
PAW double counting = 19213.40514347 -19069.07061090
entropy T*S EENTRO = 0.01163345
eigenvalues EBANDS = -2128.47300166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05349610 eV
energy without entropy = -381.06512955 energy(sigma->0) = -381.05737391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7489353E-03 (-0.2478557E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1654240 magnetization
Broyden mixing:
rms(total) = 0.53740E-03 rms(broyden)= 0.53726E-03
rms(prec ) = 0.66318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9291
8.1575 4.9000 2.6769 2.6769 2.0414 1.0424 1.0424 1.1393 1.1393 1.1678
1.1678 0.9915 0.9915 0.9807 0.9237 0.8781 0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21483.81857011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21406766
PAW double counting = 19212.85895420 -19068.52445160
entropy T*S EENTRO = 0.01163357
eigenvalues EBANDS = -2128.42304890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05424503 eV
energy without entropy = -381.06587860 energy(sigma->0) = -381.05812289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5332522E-03 (-0.2270020E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1654462 magnetization
Broyden mixing:
rms(total) = 0.23011E-03 rms(broyden)= 0.22995E-03
rms(prec ) = 0.32011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
8.2543 5.4154 2.9609 2.5589 2.2197 1.0508 1.0508 1.1856 1.1856 1.1964
1.1964 1.0458 1.0458 0.8892 0.8892 0.9317 0.9317 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21483.87240811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21399277
PAW double counting = 19212.04745816 -19067.71292908
entropy T*S EENTRO = 0.01163373
eigenvalues EBANDS = -2128.36969590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05477828 eV
energy without entropy = -381.06641201 energy(sigma->0) = -381.05865619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1520615E-03 (-0.4451659E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1654619 magnetization
Broyden mixing:
rms(total) = 0.21388E-03 rms(broyden)= 0.21380E-03
rms(prec ) = 0.26866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
8.3982 5.5386 3.1098 2.5097 2.1692 1.0499 1.0499 1.4436 1.4436 1.2628
1.2628 1.0900 1.0900 0.9267 0.9267 1.0356 0.9284 0.8570 0.8570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21483.89830894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21414162
PAW double counting = 19212.02664285 -19067.69218106
entropy T*S EENTRO = 0.01163384
eigenvalues EBANDS = -2128.34402879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05493034 eV
energy without entropy = -381.06656418 energy(sigma->0) = -381.05880829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1224428E-03 (-0.3392242E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1654541 magnetization
Broyden mixing:
rms(total) = 0.12207E-03 rms(broyden)= 0.12202E-03
rms(prec ) = 0.15600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9861
8.6344 5.9775 3.6803 2.4749 2.4749 2.0533 1.0505 1.0505 1.1651 1.1651
1.2354 1.2354 1.0572 1.0572 0.9015 0.9015 0.9404 0.9404 0.8628 0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21483.92701268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21436001
PAW double counting = 19212.10456037 -19067.77015053
entropy T*S EENTRO = 0.01163383
eigenvalues EBANDS = -2128.31561393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05505279 eV
energy without entropy = -381.06668662 energy(sigma->0) = -381.05893073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5172904E-04 (-0.2196053E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1654467 magnetization
Broyden mixing:
rms(total) = 0.12006E-03 rms(broyden)= 0.12002E-03
rms(prec ) = 0.13606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9540
8.6420 6.0285 3.7272 2.5145 2.5145 1.9727 1.1995 1.1995 1.0583 1.0583
1.2168 1.2168 1.1275 1.1275 0.9345 0.9345 0.9921 0.9921 0.8695 0.8695
0.8393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21483.93899910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21433410
PAW double counting = 19212.07717230 -19067.74275760
entropy T*S EENTRO = 0.01163386
eigenvalues EBANDS = -2128.30365823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05510452 eV
energy without entropy = -381.06673838 energy(sigma->0) = -381.05898247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1634272E-04 (-0.7897547E-07)
number of electron 183.9999968 magnetization
augmentation part 6.1654517 magnetization
Broyden mixing:
rms(total) = 0.61025E-04 rms(broyden)= 0.61002E-04
rms(prec ) = 0.76866E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
8.7467 6.5518 4.3624 2.5942 2.5942 2.1405 1.0530 1.0530 1.2706 1.2706
1.4411 1.2514 1.2514 1.2322 1.0899 1.0899 0.9132 0.9132 0.9162 0.9162
0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21483.93904372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21420666
PAW double counting = 19212.08018710 -19067.74572420
entropy T*S EENTRO = 0.01163389
eigenvalues EBANDS = -2128.30355074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05512086 eV
energy without entropy = -381.06675475 energy(sigma->0) = -381.05899882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2187835E-04 (-0.1122040E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1654578 magnetization
Broyden mixing:
rms(total) = 0.10458E-03 rms(broyden)= 0.10454E-03
rms(prec ) = 0.11021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9696
8.7387 6.7251 4.4390 2.7863 2.5037 1.9931 1.6326 1.0612 1.0612 1.1266
1.1266 1.2371 1.2371 1.0858 1.0858 1.1372 0.9142 0.9142 0.9792 0.9792
0.8459 0.8459 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21483.94703945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21425461
PAW double counting = 19212.16441140 -19067.82992263
entropy T*S EENTRO = 0.01163387
eigenvalues EBANDS = -2128.29565068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05514274 eV
energy without entropy = -381.06677661 energy(sigma->0) = -381.05902069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2269997E-05 (-0.2507395E-07)
number of electron 183.9999968 magnetization
augmentation part 6.1654578 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15123.38546455
-Hartree energ DENC = -21483.94854033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21428453
PAW double counting = 19212.17844350 -19067.84398636
entropy T*S EENTRO = 0.01163386
eigenvalues EBANDS = -2128.29415036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.05514501 eV
energy without entropy = -381.06677886 energy(sigma->0) = -381.05902296
--------------------------------------------------------------------------------------------------------
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 -57.5505 2 -57.3644 3 -57.9353 4 -57.5360 5 -57.1274
6 -58.0478 7 -92.9356 8 -93.4875 9 -93.1186 10 -92.7359
11 -92.6302 12 -93.1765 13 -93.3354 14 -93.1577 15 -92.5614
16 -92.9930 17 -79.3519 18 -79.4492 19 -80.3731 20 -80.1842
21 -79.2463 22 -79.7888 23 -80.6738 24 -80.3922 25 -71.9056
26 -72.2174 27 -71.8740 28 -72.0431 29 -72.6557 30 -72.1975
31 -41.7129 32 -41.5925 33 -43.3885 34 -41.2068 35 -41.1686
36 -41.3383 37 -41.6721 38 -41.7008 39 -41.6360 40 -44.9547
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66 -39.3228 67 -40.1398 68 -39.7299 69 -43.3723 70 -43.3287
71 -42.8835 72 -42.9617
E-fermi : -4.6100 XC(G=0): -1.0211 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.0054 2.00000
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125 1.0691 0.00000
126 1.0834 0.00000
127 1.1050 0.00000
128 1.1712 0.00000
129 1.1780 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.314 0.002 -0.003 8.441 -0.003 0.005
0.003 0.004 0.002 -4.312 0.001 -0.003 8.437 -0.001
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.001 8.429
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0.003 0.005 0.005 -0.001 8.429 -0.009 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
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0.091 -0.070 1.592 -0.003 -0.008 0.138 -0.003 0.005
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-0.005 0.003 0.005 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4797.88073 4527.23174 5798.26053 695.24221 -443.34024 1233.42690
Hartree 6786.09844 6641.92132 8055.93241 591.60078 -379.26248 1189.73855
E(xc) -724.90631 -725.04894 -725.14982 0.29214 -0.42750 -0.13442
Local -13575.85083-13150.74108-15825.26374 -1276.23720 799.34229 -2429.40720
n-local -66.94410 -63.92485 -62.95172 -1.24737 2.52074 -0.11489
augment 10.90946 9.88299 9.94743 -0.42143 1.30807 -0.09624
Kinetic 2756.47609 2740.63011 2733.63464 -4.08149 21.23844 8.99534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5737688 -7.2859697 -2.8275317 5.1476368 1.3793188 2.4080455
in kB -0.6362013 -1.2970462 -0.5033564 0.9163808 0.2455459 0.4286795
external PRESSURE = -0.8122013 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54408 10.51992 4.98298 -0.171205 0.093808 0.011886
8.12314 7.91341 4.25071 0.049279 -0.039649 0.104055
4.21564 9.10107 3.49871 0.003612 -0.123636 0.028695
19.25675 12.94294 7.21907 0.838468 -3.162036 -0.015787
16.43865 11.63638 7.33899 2.608122 3.167949 1.553024
17.76494 15.51768 7.20876 -0.648990 0.611654 0.128221
8.13331 9.76315 4.34637 0.476679 0.267689 0.298952
5.15962 10.70124 3.77485 -0.351341 0.082071 -0.342633
10.85892 10.75960 5.52107 -0.788171 -1.646291 -0.472534
13.54667 9.46528 5.45196 0.468326 0.905795 1.016302
11.32664 8.39532 7.39303 -0.213672 -0.202196 0.008164
18.16641 11.52276 6.55120 -1.281135 0.343949 -0.467593
19.14820 14.60518 6.50048 0.121800 -1.566144 0.471692
18.99164 8.39611 6.44523 -0.348288 0.777083 -1.093564
17.05968 6.45864 5.41665 -1.546144 -0.731539 -1.903415
16.86595 7.38676 8.32343 -0.157291 -1.307535 -1.083312
8.55902 10.44045 2.90035 -0.143671 -0.010473 -0.089035
9.26984 10.17512 5.47431 1.108654 0.489071 0.205215
5.89120 11.21876 2.34775 0.542683 -0.557928 0.957489
4.08340 11.92031 4.17163 0.744811 0.076583 -0.329865
17.96442 11.67798 4.88277 0.740043 1.079031 0.232324
18.71610 9.97386 6.80721 0.045269 0.887969 0.451776
19.08245 14.28277 4.88406 -0.187773 0.491344 -0.732067
20.55477 15.34952 6.75357 1.552303 2.230989 1.073229
11.88107 9.43240 6.13645 1.306196 1.778726 -1.451887
10.47613 9.22394 8.63922 -0.114897 -0.554958 -0.334409
14.37936 11.03016 5.35386 -8.929671 -4.713729 8.641850
17.58314 7.42424 6.68001 0.752475 1.015198 2.140847
17.92594 7.72594 9.60401 0.474811 0.049986 0.305529
18.05940 5.19221 4.82205 0.365305 -0.076234 -0.128042
6.20836 9.94918 5.86523 -0.043328 0.013670 -0.014127
6.79877 11.53619 5.33921 0.035308 -0.091254 -0.020000
7.79994 10.84649 2.42950 0.042397 0.009094 -0.023003
7.97365 7.46448 5.24227 -0.024271 -0.039612 0.025874
9.08003 7.54596 3.85470 0.037803 0.013077 -0.020220
7.33099 7.57120 3.58601 -0.257424 -0.232884 -0.218883
3.41560 9.21611 2.74458 0.115802 -0.010231 0.105471
3.75246 8.74261 4.43901 0.062000 0.057249 -0.167128
4.89931 8.30366 3.14763 -0.142650 0.143698 0.054377
5.35209 11.67221 1.70994 -0.615752 0.503096 -0.691810
3.25138 11.66912 4.56879 -0.624168 -0.187734 0.296473
11.23256 11.14424 4.12458 0.182365 -0.044432 0.185263
10.89828 11.91158 6.40575 -0.027031 0.524255 0.445192
14.37718 8.49258 6.25793 -0.364160 0.108334 -0.027406
13.57118 9.14300 4.08923 -0.181286 -0.903451 -1.789917
10.39616 7.40517 6.77258 -0.041737 -0.040654 0.202288
12.55725 7.76018 7.91317 0.058656 -0.179432 0.253204
9.50409 9.49313 8.46088 0.430803 0.186113 0.399567
11.01729 9.77337 9.29743 -0.398700 0.270562 0.139445
14.94096 11.45066 4.83614 6.502121 4.488733 -6.403038
14.15625 11.58096 6.23659 0.669159 -0.562858 -1.517249
19.18527 12.85672 8.32154 -0.003658 0.312428 -0.164084
20.23176 12.39333 6.95983 -0.455328 1.098345 0.280214
18.34998 12.55030 4.54642 -0.482417 -1.080490 0.399730
16.46412 11.48875 8.41918 0.289735 0.127468 0.512502
15.92130 10.85431 6.99197 -2.328601 -2.845130 -1.600947
15.93473 12.62743 7.17153 0.330177 -0.758382 -0.113694
17.75236 16.50753 6.75383 -0.273580 0.484793 -0.027351
17.81401 15.63152 8.29910 0.100421 -0.016189 0.040848
16.82921 15.01437 6.96728 -0.363833 -0.052186 -0.053759
19.27369 15.06233 4.33390 -0.018300 -0.166764 -0.236764
20.61650 16.07906 7.43226 -0.065712 -0.983803 -0.957570
19.32084 8.35870 4.97159 0.028211 -0.234133 0.242360
20.14665 8.00887 7.23715 0.472876 -0.316620 0.434191
15.77765 5.81999 5.87848 0.182445 0.034651 0.013318
16.76257 7.30422 4.18296 0.193460 -0.239101 0.403799
15.75908 8.32881 8.39420 -0.374718 0.471534 0.115273
16.36128 5.96548 8.46787 0.109054 0.355466 0.052247
18.11091 8.69369 9.83792 0.100392 0.186699 0.138490
18.73870 7.14085 9.79631 -0.102640 0.071021 0.005744
18.79913 5.40631 4.15188 -0.102633 -0.033533 0.082818
18.34031 4.42828 5.42997 0.032155 -0.097967 0.033156
-----------------------------------------------------------------------------------
total drift: -0.010233 -0.029097 -0.019382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.0551450071 eV
energy without entropy= -381.0667788638 energy(sigma->0) = -381.05902296
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.500 0.013 2.186
2 0.673 1.516 0.017 2.207
3 0.670 1.495 0.017 2.182
4 0.674 1.479 0.013 2.165
5 0.681 1.540 0.020 2.241
6 0.676 1.539 0.018 2.233
7 0.671 0.970 0.339 1.980
8 0.672 0.955 0.313 1.940
9 0.678 0.942 0.242 1.862
10 0.676 0.963 0.221 1.861
11 0.681 0.998 0.248 1.927
12 0.661 0.923 0.308 1.891
13 0.682 1.033 0.377 2.092
14 0.676 0.976 0.281 1.933
15 0.680 1.005 0.263 1.948
16 0.683 0.985 0.235 1.902
17 1.245 2.948 0.010 4.203
18 1.237 2.953 0.005 4.195
19 1.241 2.963 0.010 4.214
20 1.245 2.950 0.011 4.205
21 1.248 2.914 0.010 4.172
22 1.231 2.976 0.004 4.211
23 1.246 2.955 0.011 4.211
24 1.245 2.953 0.010 4.208
25 0.974 2.174 0.006 3.153
26 0.957 2.243 0.013 3.213
27 0.967 2.297 0.016 3.280
28 0.977 2.217 0.006 3.201
29 0.964 2.246 0.014 3.224
30 0.966 2.233 0.014 3.213
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 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.164 0.002 0.000 0.167
37 0.161 0.002 0.000 0.163
38 0.160 0.002 0.000 0.162
39 0.160 0.002 0.000 0.162
40 0.160 0.006 0.000 0.167
41 0.159 0.006 0.000 0.166
42 0.150 0.001 0.000 0.151
43 0.156 0.001 0.000 0.157
44 0.150 0.001 0.000 0.150
45 0.164 0.001 0.000 0.165
46 0.152 0.001 0.000 0.152
47 0.153 0.001 0.000 0.154
48 0.158 0.004 0.000 0.162
49 0.161 0.004 0.000 0.165
50 0.207 0.008 0.001 0.216
51 0.152 0.003 0.000 0.156
52 0.158 0.002 0.000 0.161
53 0.151 0.002 0.000 0.153
54 0.141 0.005 0.000 0.146
55 0.165 0.002 0.000 0.167
56 0.185 0.003 0.000 0.188
57 0.158 0.002 0.000 0.160
58 0.164 0.002 0.000 0.166
59 0.161 0.002 0.000 0.163
60 0.163 0.002 0.000 0.165
61 0.154 0.006 0.000 0.160
62 0.146 0.005 0.000 0.151
63 0.150 0.001 0.000 0.151
64 0.157 0.001 0.000 0.157
65 0.151 0.001 0.000 0.151
66 0.148 0.001 0.000 0.149
67 0.155 0.001 0.000 0.156
68 0.149 0.001 0.000 0.150
69 0.162 0.004 0.000 0.166
70 0.160 0.004 0.000 0.164
71 0.160 0.004 0.000 0.164
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.20 55.95 3.07 92.23
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 660.238
User time (sec): 590.602
System time (sec): 69.636
Elapsed time (sec): 661.061
Maximum memory used (kb): 1291836.
Average memory used (kb): N/A
Minor page faults: 412805
Major page faults: 0
Voluntary context switches: 12261