iterations/neb0_image09_iter61_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 10:47:43
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 0.226 0.525 0.348- 31 1.10 32 1.11 8 1.81 7 1.85
2 0.282 0.393 0.302- 34 1.10 35 1.10 36 1.11 7 1.88
3 0.152 0.453 0.250- 37 1.10 39 1.10 38 1.10 8 1.86
4 0.668 0.645 0.464- 52 1.12 53 1.29 12 2.00 13 2.00
5 0.586 0.572 0.560- 57 1.23 56 1.27 12 2.01
6 0.586 0.773 0.461- 59 1.11 60 1.12 58 1.13 13 2.02
7 0.278 0.487 0.306- 17 1.66 18 1.70 1 1.85 2 1.88
8 0.181 0.534 0.268- 20 1.66 19 1.68 1 1.81 3 1.86
9 0.362 0.526 0.382- 43 1.56 18 1.66 25 1.72
10 0.434 0.458 0.313- 25 1.82 27 1.94
11 0.384 0.414 0.501- 47 1.47 46 1.51 26 1.73 25 1.75
12 0.619 0.578 0.445- 22 1.63 21 1.76 4 2.00 5 2.01
13 0.643 0.731 0.417- 23 1.70 24 1.79 4 2.00 6 2.02
14 0.628 0.425 0.413- 64 1.50 63 1.50 22 1.68 28 1.78
15 0.557 0.326 0.344- 66 1.48 65 1.52 30 1.75 28 1.82
16 0.555 0.367 0.540- 68 1.50 67 1.52 29 1.73 28 1.78
17 0.294 0.515 0.208- 33 0.98 7 1.66
18 0.307 0.519 0.395- 9 1.66 7 1.70
19 0.207 0.562 0.176- 40 0.97 8 1.68
20 0.146 0.594 0.298- 41 0.96 8 1.66
21 0.577 0.599 0.368- 54 0.98 12 1.76
22 0.642 0.503 0.442- 12 1.63 14 1.68
23 0.629 0.723 0.308- 61 0.98 13 1.70
24 0.679 0.802 0.419- 62 1.00 13 1.79
25 0.389 0.451 0.396- 9 1.72 11 1.75 10 1.82
26 0.360 0.454 0.591- 49 1.01 48 1.01 11 1.73
27 0.422 0.537 0.243- 10 1.94
28 0.579 0.379 0.433- 16 1.78 14 1.78 15 1.82
29 0.592 0.384 0.625- 70 1.00 69 1.03 16 1.73
30 0.591 0.261 0.303- 72 1.02 71 1.02 15 1.75
31 0.218 0.496 0.408- 1 1.10
32 0.238 0.574 0.371- 1 1.11
33 0.271 0.541 0.177- 17 0.98
34 0.276 0.370 0.368- 2 1.10
35 0.314 0.375 0.275- 2 1.10
36 0.255 0.376 0.256- 2 1.11
37 0.125 0.459 0.200- 3 1.10
38 0.136 0.436 0.313- 3 1.10
39 0.174 0.412 0.228- 3 1.10
40 0.188 0.583 0.132- 19 0.97
41 0.119 0.578 0.325- 20 0.96
42 0.366 0.552 0.273-
43 0.377 0.586 0.441- 9 1.56
44 0.482 0.476 0.372-
45 0.437 0.382 0.253-
46 0.352 0.355 0.490- 11 1.51
47 0.425 0.388 0.543- 11 1.47
48 0.329 0.474 0.590- 26 1.01
49 0.374 0.485 0.635- 26 1.01
50 0.437 0.586 0.290-
51 0.354 0.627 0.264-
52 0.664 0.658 0.536- 4 1.12
53 0.707 0.667 0.479- 4 1.29
54 0.586 0.620 0.311- 21 0.98
55 0.605 0.627 0.603-
56 0.582 0.528 0.621- 5 1.27
57 0.548 0.568 0.533- 5 1.23
58 0.582 0.824 0.432- 6 1.13
59 0.584 0.783 0.534- 6 1.11
60 0.552 0.750 0.445- 6 1.12
61 0.630 0.757 0.260- 23 0.98
62 0.680 0.820 0.481- 24 1.00
63 0.633 0.414 0.314- 14 1.50
64 0.665 0.391 0.465- 14 1.50
65 0.515 0.291 0.375- 15 1.52
66 0.548 0.367 0.263- 15 1.48
67 0.519 0.419 0.564- 16 1.52
68 0.536 0.298 0.548- 16 1.50
69 0.594 0.433 0.643- 29 1.03
70 0.620 0.359 0.642- 29 1.00
71 0.615 0.272 0.258- 30 1.02
72 0.600 0.221 0.340- 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)
0.225837080 0.524540670 0.347739900
0.281565980 0.393125220 0.302028850
0.151546190 0.452871220 0.250119630
0.667878730 0.644910260 0.464373540
0.586226710 0.571829930 0.560497430
0.585624050 0.772841410 0.461161630
0.277996980 0.486813160 0.306298420
0.181151630 0.533588700 0.267729880
0.361637790 0.525953510 0.381982800
0.433850010 0.457903050 0.313240680
0.383874290 0.413745170 0.500845720
0.619335770 0.577871070 0.444614530
0.642630440 0.730510800 0.417083310
0.628415970 0.424659600 0.412632680
0.557192230 0.325912760 0.343655430
0.554880480 0.367495050 0.540259400
0.294294510 0.515290730 0.207510300
0.306760700 0.518678090 0.394607460
0.207060490 0.561640300 0.176023580
0.145998040 0.593672580 0.297833050
0.577377460 0.599499950 0.368331810
0.641685700 0.503485940 0.441768100
0.628990810 0.723205090 0.307780250
0.679013700 0.801663680 0.418900680
0.389445690 0.451177050 0.395629090
0.359936620 0.454325230 0.590670070
0.422354870 0.537290530 0.242596910
0.578574900 0.378888960 0.432645210
0.592462320 0.383786520 0.624958400
0.590584330 0.261220890 0.302650160
0.217664420 0.495597930 0.407949320
0.238337300 0.573521850 0.371205840
0.270845050 0.540892790 0.176757560
0.276333510 0.370459820 0.368152040
0.313672790 0.375003630 0.275477220
0.255090680 0.375603930 0.256395400
0.125091520 0.459126930 0.200458170
0.136157710 0.436412040 0.313034260
0.173688950 0.412423460 0.227529540
0.188317250 0.582773680 0.131883770
0.118647260 0.578424330 0.324848870
0.366397730 0.551946690 0.272708180
0.376740330 0.586302560 0.440722400
0.481500270 0.476191790 0.371811250
0.437476060 0.381946730 0.253076330
0.352380090 0.355481600 0.490210660
0.424646050 0.387647580 0.542658750
0.328998490 0.474421070 0.589678510
0.374214300 0.485086630 0.635305150
0.436866430 0.586430500 0.290342780
0.353738230 0.626977390 0.264420890
0.664395170 0.658277090 0.536445660
0.707434730 0.667060830 0.479073080
0.586036270 0.619950210 0.311233580
0.605382920 0.626521040 0.603469110
0.582051950 0.527993350 0.621418900
0.547783040 0.567632020 0.532839800
0.581828420 0.824322670 0.431617560
0.584018730 0.782555460 0.534082270
0.552404080 0.750449280 0.444940840
0.630406060 0.756652320 0.260007550
0.679790620 0.819968420 0.481271390
0.633081460 0.413620750 0.313975740
0.664663660 0.391336950 0.464681840
0.515027430 0.290554710 0.375045080
0.547981500 0.366945020 0.263251800
0.519157870 0.418516940 0.563931850
0.535630260 0.298368080 0.548464330
0.594207800 0.433405370 0.643073890
0.620380380 0.359335380 0.642363550
0.615174960 0.271699490 0.257564700
0.599851670 0.221067800 0.340259570
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)
0.22583708 0.52454067 0.34773990
0.28156598 0.39312522 0.30202885
0.15154619 0.45287122 0.25011963
0.66787873 0.64491026 0.46437354
0.58622671 0.57182993 0.56049743
0.58562405 0.77284141 0.46116163
0.27799698 0.48681316 0.30629842
0.18115163 0.53358870 0.26772988
0.36163779 0.52595351 0.38198280
0.43385001 0.45790305 0.31324068
0.38387429 0.41374517 0.50084572
0.61933577 0.57787107 0.44461453
0.64263044 0.73051080 0.41708331
0.62841597 0.42465960 0.41263268
0.55719223 0.32591276 0.34365543
0.55488048 0.36749505 0.54025940
0.29429451 0.51529073 0.20751030
0.30676070 0.51867809 0.39460746
0.20706049 0.56164030 0.17602358
0.14599804 0.59367258 0.29783305
0.57737746 0.59949995 0.36833181
0.64168570 0.50348594 0.44176810
0.62899081 0.72320509 0.30778025
0.67901370 0.80166368 0.41890068
0.38944569 0.45117705 0.39562909
0.35993662 0.45432523 0.59067007
0.42235487 0.53729053 0.24259691
0.57857490 0.37888896 0.43264521
0.59246232 0.38378652 0.62495840
0.59058433 0.26122089 0.30265016
0.21766442 0.49559793 0.40794932
0.23833730 0.57352185 0.37120584
0.27084505 0.54089279 0.17675756
0.27633351 0.37045982 0.36815204
0.31367279 0.37500363 0.27547722
0.25509068 0.37560393 0.25639540
0.12509152 0.45912693 0.20045817
0.13615771 0.43641204 0.31303426
0.17368895 0.41242346 0.22752954
0.18831725 0.58277368 0.13188377
0.11864726 0.57842433 0.32484887
0.36639773 0.55194669 0.27270818
0.37674033 0.58630256 0.44072240
0.48150027 0.47619179 0.37181125
0.43747606 0.38194673 0.25307633
0.35238009 0.35548160 0.49021066
0.42464605 0.38764758 0.54265875
0.32899849 0.47442107 0.58967851
0.37421430 0.48508663 0.63530515
0.43686643 0.58643050 0.29034278
0.35373823 0.62697739 0.26442089
0.66439517 0.65827709 0.53644566
0.70743473 0.66706083 0.47907308
0.58603627 0.61995021 0.31123358
0.60538292 0.62652104 0.60346911
0.58205195 0.52799335 0.62141890
0.54778304 0.56763202 0.53283980
0.58182842 0.82432267 0.43161756
0.58401873 0.78255546 0.53408227
0.55240408 0.75044928 0.44494084
0.63040606 0.75665232 0.26000755
0.67979062 0.81996842 0.48127139
0.63308146 0.41362075 0.31397574
0.66466366 0.39133695 0.46468184
0.51502743 0.29055471 0.37504508
0.54798150 0.36694502 0.26325180
0.51915787 0.41851694 0.56393185
0.53563026 0.29836808 0.54846433
0.59420780 0.43340537 0.64307389
0.62038038 0.35933538 0.64236355
0.61517496 0.27169949 0.25756470
0.59985167 0.22106780 0.34025957
position of ions in cartesian coordinates (Angst):
6.77511240 10.49081340 5.21609850
8.44697940 7.86250440 4.53043275
4.54638570 9.05742440 3.75179445
20.03636190 12.89820520 6.96560310
17.58680130 11.43659860 8.40746145
17.56872150 15.45682820 6.91742445
8.33990940 9.73626320 4.59447630
5.43454890 10.67177400 4.01594820
10.84913370 10.51907020 5.72974200
13.01550030 9.15806100 4.69861020
11.51622870 8.27490340 7.51268580
18.58007310 11.55742140 6.66921795
19.27891320 14.61021600 6.25624965
18.85247910 8.49319200 6.18949020
16.71576690 6.51825520 5.15483145
16.64641440 7.34990100 8.10389100
8.82883530 10.30581460 3.11265450
9.20282100 10.37356180 5.91911190
6.21181470 11.23280600 2.64035370
4.37994120 11.87345160 4.46749575
17.32132380 11.98999900 5.52497715
19.25057100 10.06971880 6.62652150
18.86972430 14.46410180 4.61670375
20.37041100 16.03327360 6.28351020
11.68337070 9.02354100 5.93443635
10.79809860 9.08650460 8.86005105
12.67064610 10.74581060 3.63895365
17.35724700 7.57777920 6.48967815
17.77386960 7.67573040 9.37437600
17.71752990 5.22441780 4.53975240
6.52993260 9.91195860 6.11923980
7.15011900 11.47043700 5.56808760
8.12535150 10.81785580 2.65136340
8.29000530 7.40919640 5.52228060
9.41018370 7.50007260 4.13215830
7.65272040 7.51207860 3.84593100
3.75274560 9.18253860 3.00687255
4.08473130 8.72824080 4.69551390
5.21066850 8.24846920 3.41294310
5.64951750 11.65547360 1.97825655
3.55941780 11.56848660 4.87273305
10.99193190 11.03893380 4.09062270
11.30220990 11.72605120 6.61083600
14.44500810 9.52383580 5.57716875
13.12428180 7.63893460 3.79614495
10.57140270 7.10963200 7.35315990
12.73938150 7.75295160 8.13988125
9.86995470 9.48842140 8.84517765
11.22642900 9.70173260 9.52957725
13.10599290 11.72861000 4.35514170
10.61214690 12.53954780 3.96631335
19.93185510 13.16554180 8.04668490
21.22304190 13.34121660 7.18609620
17.58108810 12.39900420 4.66850370
18.16148760 12.53042080 9.05203665
17.46155850 10.55986700 9.32128350
16.43349120 11.35264040 7.99259700
17.45485260 16.48645340 6.47426340
17.52056190 15.65110920 8.01123405
16.57212240 15.00898560 6.67411260
18.91218180 15.13304640 3.90011325
20.39371860 16.39936840 7.21907085
18.99244380 8.27241500 4.70963610
19.93990980 7.82673900 6.97022760
15.45082290 5.81109420 5.62567620
16.43944500 7.33890040 3.94877700
15.57473610 8.37033880 8.45897775
16.06890780 5.96736160 8.22696495
17.82623400 8.66810740 9.64610835
18.61141140 7.18670760 9.63545325
18.45524880 5.43398980 3.86347050
17.99555010 4.42135600 5.10389355
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2390
Maximum index for augmentation-charges 1420 (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) : 0.1402951E+04 (-0.4382385E+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 = 14567.99763961
-Hartree energ DENC = -20162.81409640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.45984860
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05377195
eigenvalues EBANDS = -1067.48873075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1402.95084129 eV
energy without entropy = 1403.00461325 energy(sigma->0) = 1402.96876528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1183863E+04 (-0.1108275E+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 = 14567.99763961
-Hartree energ DENC = -20162.81409640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.45984860
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05467324
eigenvalues EBANDS = -2251.46046127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 219.08755597 eV
energy without entropy = 219.03288272 energy(sigma->0) = 219.06933155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5595054E+03 (-0.5537695E+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 = 14567.99763961
-Hartree energ DENC = -20162.81409640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.45984860
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2810.92281084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -340.41787103 eV
energy without entropy = -340.42946684 energy(sigma->0) = -340.42173630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7370949E+02 (-0.7316980E+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 = 14567.99763961
-Hartree energ DENC = -20162.81409640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.45984860
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2884.63229730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12735749 eV
energy without entropy = -414.13895330 energy(sigma->0) = -414.13122276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1989781E+01 (-0.1984842E+01)
number of electron 183.9999942 magnetization
augmentation part 8.0535200 magnetization
Broyden mixing:
rms(total) = 0.40307E+01 rms(broyden)= 0.40281E+01
rms(prec ) = 0.41924E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20162.81409640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.45984860
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2886.62207877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11713896 eV
energy without entropy = -416.12873477 energy(sigma->0) = -416.12100423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4055646E+02 (-0.1658637E+02)
number of electron 183.9999961 magnetization
augmentation part 5.9368514 magnetization
Broyden mixing:
rms(total) = 0.21319E+01 rms(broyden)= 0.21302E+01
rms(prec ) = 0.21837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9839
0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20569.73523696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.49853994
PAW double counting = 9579.71530899 -9433.65440969
entropy T*S EENTRO = 0.01348742
eigenvalues EBANDS = -2458.63771504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.56068013 eV
energy without entropy = -375.57416755 energy(sigma->0) = -375.56517594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2581272E+01 (-0.4131795E+01)
number of electron 183.9999950 magnetization
augmentation part 5.9509652 magnetization
Broyden mixing:
rms(total) = 0.12382E+01 rms(broyden)= 0.12368E+01
rms(prec ) = 0.12877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
1.2401 0.7673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20649.07024274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.46785887
PAW double counting = 13041.72623119 -12895.79794565
entropy T*S EENTRO = 0.02306453
eigenvalues EBANDS = -2381.56771942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.97940800 eV
energy without entropy = -373.00247254 energy(sigma->0) = -372.98709618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) : 0.1991919E+01 (-0.1513748E+01)
number of electron 183.9999957 magnetization
augmentation part 5.7971307 magnetization
Broyden mixing:
rms(total) = 0.77902E+00 rms(broyden)= 0.77780E+00
rms(prec ) = 0.81152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
1.6121 1.2361 0.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20721.78846702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.29218180
PAW double counting = 14875.39181747 -14729.70912408
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -2310.42483920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.98748928 eV
energy without entropy = -370.99908582 energy(sigma->0) = -370.99135479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9666569E+00 (-0.4943808E+00)
number of electron 183.9999954 magnetization
augmentation part 5.9026256 magnetization
Broyden mixing:
rms(total) = 0.24557E+00 rms(broyden)= 0.24448E+00
rms(prec ) = 0.26476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
2.2317 1.0651 1.0651 0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20774.02103544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.18393070
PAW double counting = 16191.50237443 -16045.86592691
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2260.07111613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.02083234 eV
energy without entropy = -370.03242815 energy(sigma->0) = -370.02469761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2103747E+00 (-0.7615756E-01)
number of electron 183.9999955 magnetization
augmentation part 5.8651673 magnetization
Broyden mixing:
rms(total) = 0.93937E-01 rms(broyden)= 0.93825E-01
rms(prec ) = 0.10881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
2.2332 1.2266 0.9914 0.9914 0.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20823.08122516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34738174
PAW double counting = 16847.09830024 -16701.55835263
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2212.86750287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.81045766 eV
energy without entropy = -369.82205347 energy(sigma->0) = -369.81432293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3368309E-01 (-0.6320800E-02)
number of electron 183.9999955 magnetization
augmentation part 5.8588118 magnetization
Broyden mixing:
rms(total) = 0.62502E-01 rms(broyden)= 0.62489E-01
rms(prec ) = 0.76037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
2.1509 2.1509 1.0732 1.0732 0.8530 0.5043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20839.72175042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.75249433
PAW double counting = 16844.11223908 -16698.53551554
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2196.63518304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.77677458 eV
energy without entropy = -369.78837039 energy(sigma->0) = -369.78063985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2403567E-01 (-0.1820517E-02)
number of electron 183.9999955 magnetization
augmentation part 5.8591486 magnetization
Broyden mixing:
rms(total) = 0.27791E-01 rms(broyden)= 0.27779E-01
rms(prec ) = 0.41651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
2.4949 2.4949 0.5038 1.0480 1.0480 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20860.02996270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.08511095
PAW double counting = 16777.62904530 -16631.99239720
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2176.69547627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.75273890 eV
energy without entropy = -369.76433471 energy(sigma->0) = -369.75660417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6130226E-02 (-0.1262043E-02)
number of electron 183.9999955 magnetization
augmentation part 5.8585341 magnetization
Broyden mixing:
rms(total) = 0.17863E-01 rms(broyden)= 0.17851E-01
rms(prec ) = 0.28440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
2.6245 2.6245 0.5037 1.2368 1.2368 1.0454 1.0454 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20876.47044067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.37027297
PAW double counting = 16757.44722739 -16611.78684942
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2160.55775997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.74660868 eV
energy without entropy = -369.75820449 energy(sigma->0) = -369.75047395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9732659E-02 (-0.1064244E-02)
number of electron 183.9999955 magnetization
augmentation part 5.8542067 magnetization
Broyden mixing:
rms(total) = 0.13929E-01 rms(broyden)= 0.13915E-01
rms(prec ) = 0.20505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
2.7537 2.7537 0.5037 1.4504 1.4504 1.0349 1.0349 1.0599 0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20889.61879609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.51395515
PAW double counting = 16737.11376322 -16591.44122027
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2147.57498436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.75634133 eV
energy without entropy = -369.76793715 energy(sigma->0) = -369.76020661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1178115E-01 (-0.5745731E-03)
number of electron 183.9999955 magnetization
augmentation part 5.8566584 magnetization
Broyden mixing:
rms(total) = 0.10170E-01 rms(broyden)= 0.10149E-01
rms(prec ) = 0.14092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
3.9793 2.5989 2.3030 0.5036 1.0726 1.0726 1.1310 1.1310 0.9458 0.8311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20899.65910292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.59638152
PAW double counting = 16725.89055811 -16580.20447380
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2137.64242642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.76812248 eV
energy without entropy = -369.77971829 energy(sigma->0) = -369.77198775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9474899E-02 (-0.4842175E-03)
number of electron 183.9999955 magnetization
augmentation part 5.8548364 magnetization
Broyden mixing:
rms(total) = 0.63643E-02 rms(broyden)= 0.63431E-02
rms(prec ) = 0.83198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6299
5.2371 2.5782 2.2855 0.5036 1.0698 1.0698 1.1004 1.1004 1.1984 0.9699
0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20908.47911052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.67186155
PAW double counting = 16723.33577908 -16577.64486735
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.91220115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.77759738 eV
energy without entropy = -369.78919319 energy(sigma->0) = -369.78146265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5291551E-02 (-0.1567383E-03)
number of electron 183.9999955 magnetization
augmentation part 5.8554955 magnetization
Broyden mixing:
rms(total) = 0.44233E-02 rms(broyden)= 0.44142E-02
rms(prec ) = 0.56819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6006
5.4285 2.4819 2.4819 1.3232 1.0672 1.0672 1.1311 1.1311 0.5036 1.0227
0.8730 0.6960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20911.73228606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.68820719
PAW double counting = 16720.90777158 -16575.21392476
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2125.68359790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.78288893 eV
energy without entropy = -369.79448474 energy(sigma->0) = -369.78675420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7525573E-02 (-0.5684733E-04)
number of electron 183.9999955 magnetization
augmentation part 5.8549274 magnetization
Broyden mixing:
rms(total) = 0.27381E-02 rms(broyden)= 0.27366E-02
rms(prec ) = 0.36426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
6.5024 2.9482 2.4673 2.0314 0.5036 0.9909 0.9909 1.1917 1.1917 1.0007
1.0007 0.8781 0.8059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20913.16074867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.68705754
PAW double counting = 16729.02738920 -16583.33447184
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2124.26058175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.79041451 eV
energy without entropy = -369.80201032 energy(sigma->0) = -369.79427978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5625233E-02 (-0.3029683E-04)
number of electron 183.9999955 magnetization
augmentation part 5.8546777 magnetization
Broyden mixing:
rms(total) = 0.17519E-02 rms(broyden)= 0.17510E-02
rms(prec ) = 0.22584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7871
7.1315 3.3549 2.3634 2.3634 0.5036 1.0103 1.0103 1.2344 1.2344 1.0066
1.0066 0.7943 1.0341 0.9712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20914.47595223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.68219019
PAW double counting = 16733.09156410 -16587.39855595
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.94622686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.79603974 eV
energy without entropy = -369.80763555 energy(sigma->0) = -369.79990501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3062610E-02 (-0.2119312E-04)
number of electron 183.9999955 magnetization
augmentation part 5.8546637 magnetization
Broyden mixing:
rms(total) = 0.14271E-02 rms(broyden)= 0.14241E-02
rms(prec ) = 0.17366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
7.4266 3.6656 2.3437 2.3437 1.2974 1.2974 0.5036 0.9949 0.9949 1.0366
1.0366 1.1413 0.8407 0.8407 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20914.80981852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.67441211
PAW double counting = 16732.68660597 -16586.99321450
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.60802842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.79910235 eV
energy without entropy = -369.81069816 energy(sigma->0) = -369.80296762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1170262E-02 (-0.5908540E-05)
number of electron 183.9999955 magnetization
augmentation part 5.8548746 magnetization
Broyden mixing:
rms(total) = 0.82745E-03 rms(broyden)= 0.82554E-03
rms(prec ) = 0.10534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8181
7.7548 3.9669 2.4857 2.4857 1.6789 0.5036 1.0372 1.0372 1.0657 1.0657
1.0591 1.0591 1.1450 0.7973 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20914.88326003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.67085514
PAW double counting = 16732.47336865 -16586.77993816
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.53223924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.80027261 eV
energy without entropy = -369.81186842 energy(sigma->0) = -369.80413788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1151682E-02 (-0.6373095E-05)
number of electron 183.9999955 magnetization
augmentation part 5.8548068 magnetization
Broyden mixing:
rms(total) = 0.71669E-03 rms(broyden)= 0.71569E-03
rms(prec ) = 0.85891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8710
8.0699 4.8523 2.5577 2.5577 2.0055 0.5036 1.0185 1.0185 1.2144 1.2144
1.0845 1.0845 1.0099 1.0099 0.7889 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20914.95290901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.66848365
PAW double counting = 16731.49318894 -16585.79960664
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.46152226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.80142429 eV
energy without entropy = -369.81302010 energy(sigma->0) = -369.80528956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4725141E-03 (-0.2915513E-05)
number of electron 183.9999955 magnetization
augmentation part 5.8548260 magnetization
Broyden mixing:
rms(total) = 0.45224E-03 rms(broyden)= 0.45005E-03
rms(prec ) = 0.52706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8788
8.2647 5.1515 2.6895 2.6357 2.0587 0.5036 1.0783 1.0783 1.0992 1.0992
1.2839 1.1881 1.1881 0.9898 0.9898 0.8699 0.8699 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20915.00605963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.66847548
PAW double counting = 16731.66146039 -16585.96820556
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.40850850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.80189681 eV
energy without entropy = -369.81349262 energy(sigma->0) = -369.80576208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2038129E-03 (-0.8230707E-06)
number of electron 183.9999955 magnetization
augmentation part 5.8547556 magnetization
Broyden mixing:
rms(total) = 0.21687E-03 rms(broyden)= 0.21673E-03
rms(prec ) = 0.28015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9049
8.3691 5.5372 3.0075 2.6129 1.8869 1.8869 0.5036 1.1111 1.1111 1.0568
1.0568 1.2662 1.2662 1.0086 1.0086 0.9684 0.8763 0.8763 0.7826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20915.02990912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.66860092
PAW double counting = 16731.35657264 -16585.66332469
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.38498138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.80210062 eV
energy without entropy = -369.81369643 energy(sigma->0) = -369.80596589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1368682E-03 (-0.6480472E-06)
number of electron 183.9999955 magnetization
augmentation part 5.8547741 magnetization
Broyden mixing:
rms(total) = 0.23698E-03 rms(broyden)= 0.23686E-03
rms(prec ) = 0.26410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
8.5501 5.7290 3.2188 2.5064 2.1913 1.8393 1.1748 1.1748 1.0577 1.0577
1.2833 1.2833 0.5036 1.0238 1.0238 0.9481 0.9481 0.8782 0.8782 0.7806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20915.03888538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.66821977
PAW double counting = 16731.20050035 -16585.50714736
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.37586588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.80223749 eV
energy without entropy = -369.81383330 energy(sigma->0) = -369.80610276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4484527E-04 (-0.2200369E-06)
number of electron 183.9999955 magnetization
augmentation part 5.8547807 magnetization
Broyden mixing:
rms(total) = 0.16710E-03 rms(broyden)= 0.16708E-03
rms(prec ) = 0.18691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
8.5984 5.9353 3.4067 2.5117 2.2702 2.1293 1.2226 1.2226 0.5036 1.2689
1.2689 1.0236 1.0236 1.0762 1.0762 0.9737 0.9737 0.9996 0.7807 0.8838
0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20915.04662175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.66825287
PAW double counting = 16731.35124561 -16585.65785735
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.36824273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.80228233 eV
energy without entropy = -369.81387814 energy(sigma->0) = -369.80614760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3242078E-04 (-0.1896136E-06)
number of electron 183.9999955 magnetization
augmentation part 5.8547973 magnetization
Broyden mixing:
rms(total) = 0.12772E-03 rms(broyden)= 0.12762E-03
rms(prec ) = 0.14046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
8.7192 6.2318 3.7850 2.5628 2.5628 1.9554 1.2747 1.2747 0.5036 1.0384
1.0384 1.2902 1.2902 1.0905 1.0905 1.2013 0.9509 0.9509 0.9808 0.7807
0.8584 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20915.04900617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.66822781
PAW double counting = 16731.41044271 -16585.71701761
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.36590252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.80231475 eV
energy without entropy = -369.81391056 energy(sigma->0) = -369.80618002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1638882E-04 (-0.8472504E-07)
number of electron 183.9999955 magnetization
augmentation part 5.8547849 magnetization
Broyden mixing:
rms(total) = 0.64507E-04 rms(broyden)= 0.64468E-04
rms(prec ) = 0.74838E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
8.7454 6.4723 4.0430 2.5976 2.5976 2.0271 1.2347 1.2347 1.3873 1.3377
1.3377 0.5036 1.0475 1.0475 1.0600 1.0600 1.0067 1.0067 0.9747 0.8760
0.8760 0.7810 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20915.05362999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.66831421
PAW double counting = 16731.41763866 -16585.72425959
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.36133544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.80233114 eV
energy without entropy = -369.81392695 energy(sigma->0) = -369.80619641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9323838E-05 (-0.4581131E-07)
number of electron 183.9999955 magnetization
augmentation part 5.8547849 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14567.99763961
-Hartree energ DENC = -20915.05679978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.66836776
PAW double counting = 16731.42823301 -16585.73485795
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.35822452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.80234047 eV
energy without entropy = -369.81393628 energy(sigma->0) = -369.80620574
--------------------------------------------------------------------------------------------------------
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 -57.5320 2 -57.7904 3 -58.0437 4 -58.6922 5 -58.5916
6 -57.6106 7 -93.4340 8 -93.4411 9 -94.3909 10 -93.9132
11 -93.2626 12 -94.4249 13 -93.9598 14 -93.5431 15 -93.1604
16 -93.0701 17 -79.7433 18 -80.2858 19 -80.5311 20 -80.2693
21 -80.3802 22 -80.3280 23 -79.9545 24 -79.7937 25 -72.8087
26 -72.6310 27 -72.5241 28 -72.2482 29 -72.3720 30 -72.4041
31 -41.8657 32 -41.6474 33 -43.6891 34 -41.4760 35 -41.4464
36 -41.5662 37 -41.8856 38 -41.9193 39 -41.8651 40 -44.8899
41 -44.7748 42 -41.0311 43 -40.3150 44 -39.4224 45 -39.8617
46 -39.6803 47 -40.2548 48 -43.2898 49 -43.3903 50 -41.1772
51 -39.4629 52 -42.1295 53 -41.7332 54 -44.2575 55 -40.5447
56 -40.9105 57 -40.7985 58 -40.9611 59 -41.0321 60 -40.9385
61 -44.2967 62 -43.8184 63 -40.1658 64 -39.7636 65 -40.0012
66 -40.0200 67 -39.7541 68 -40.0901 69 -42.9445 70 -43.2176
71 -43.0115 72 -43.0558
E-fermi : -4.3802 XC(G=0): -1.0580 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.5821 2.00000
3 -24.5537 2.00000
4 -24.4895 2.00000
5 -24.2446 2.00000
6 -24.1492 2.00000
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14 -17.8964 2.00000
15 -17.4386 2.00000
16 -16.9496 2.00000
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18 -16.5367 2.00000
19 -16.0972 2.00000
20 -15.5051 2.00000
21 -13.7173 2.00000
22 -13.6591 2.00000
23 -13.3705 2.00000
24 -13.2156 2.00000
25 -12.9399 2.00000
26 -12.8593 2.00000
27 -12.6759 2.00000
28 -12.6190 2.00000
29 -12.3881 2.00000
30 -12.1611 2.00000
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32 -11.5102 2.00000
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83 -6.2309 2.00000
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88 -5.8531 2.00000
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90 -5.5330 2.00000
91 -5.4573 2.00000
92 -4.5486 2.00000
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97 -0.7639 -0.00000
98 -0.6121 -0.00000
99 -0.5031 -0.00000
100 -0.4045 -0.00000
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104 -0.0800 -0.00000
105 -0.0498 -0.00000
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107 0.1020 -0.00000
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109 0.2413 -0.00000
110 0.3265 -0.00000
111 0.3795 -0.00000
112 0.4056 -0.00000
113 0.4332 -0.00000
114 0.4780 -0.00000
115 0.5666 -0.00000
116 0.5857 -0.00000
117 0.5926 -0.00000
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119 0.6764 -0.00000
120 0.7097 -0.00000
121 0.7243 -0.00000
122 0.7663 -0.00000
123 0.7888 -0.00000
124 0.8319 -0.00000
125 0.8543 -0.00000
126 0.8668 -0.00000
127 0.8812 -0.00000
128 0.9264 -0.00000
129 0.9859 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
10.180 13.536 0.000 0.003 0.001 -0.001 -0.009 -0.002
13.536 17.999 0.000 0.004 0.001 -0.002 -0.012 -0.003
0.000 0.000 -4.312 0.002 -0.003 8.435 -0.003 0.005
0.003 0.004 0.002 -4.311 0.000 -0.003 8.433 -0.001
0.001 0.001 -0.003 0.000 -4.305 0.005 -0.001 8.423
-0.001 -0.002 8.435 -0.003 0.005 -18.636 0.006 -0.010
-0.009 -0.012 -0.003 8.433 -0.001 0.006 -18.632 0.002
-0.002 -0.003 0.005 -0.001 8.423 -0.010 0.002 -18.612
total augmentation occupancy for first ion, spin component: 1
7.588 -3.266 0.059 0.149 0.046 0.008 0.025 0.009
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0.059 -0.039 1.595 -0.013 -0.006 0.139 -0.005 0.006
0.149 -0.126 -0.013 1.619 0.042 -0.005 0.138 0.003
0.046 -0.034 -0.006 0.042 1.680 0.006 0.003 0.131
0.008 -0.004 0.139 -0.005 0.006 0.012 -0.001 0.001
0.025 -0.014 -0.005 0.138 0.003 -0.001 0.012 0.000
0.009 -0.006 0.006 0.003 0.131 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 4069.33770 4237.99289 6260.65460 305.30686 -587.85143 1125.32394
Hartree 6101.23675 6438.73538 8375.08515 324.44095 -486.10549 1049.20081
E(xc) -714.12584 -714.50290 -713.68799 0.21245 -0.38214 0.03353
Local -12161.31555-12683.66267-16582.37023 -636.05381 1047.16734 -2169.33258
n-local -56.36726 -50.57416 -57.40066 -1.92217 0.03133 2.49443
augment 10.13518 10.30208 8.10777 0.24914 1.83315 -0.65371
Kinetic 2709.59255 2705.94378 2659.28276 -4.61105 24.07636 -11.67324
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.7437203 -43.0028617 -37.5658506 -12.3776243 -1.2308842 -4.6068202
in kB -5.1169486 -7.6553567 -6.6874616 -2.2034610 -0.2191216 -0.8201048
external PRESSURE = -6.4865889 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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-----------------------------------------------------------------------------------------------
0.166E+02 -.407E+02 -.187E+02 0.782E-13 -.270E-12 -.213E-12 -.166E+02 0.408E+02 0.187E+02 0.916E-03 -.156E-02 0.208E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77511 10.49081 5.21610 0.040005 -0.048976 0.140988
8.44698 7.86250 4.53043 -0.055699 0.170384 0.035861
4.54639 9.05742 3.75179 -0.148646 0.007275 -0.058731
20.03636 12.89821 6.96560 0.619573 3.543277 0.756933
17.58680 11.43660 8.40746 -0.793283 0.907036 1.452457
17.56872 15.45683 6.91742 0.021772 0.161311 0.302757
8.33991 9.73626 4.59448 -0.148827 -0.130840 0.179668
5.43455 10.67177 4.01595 -0.163274 0.151671 -0.047422
10.84913 10.51907 5.72974 0.100231 2.175452 0.531097
13.01550 9.15806 4.69861 1.830326 0.661833 -0.404734
11.51623 8.27490 7.51269 -0.800106 -1.199451 0.696495
18.58007 11.55742 6.66922 -0.623967 0.200243 1.714660
19.27891 14.61022 6.25625 -0.805870 2.456802 -0.912181
18.85248 8.49319 6.18949 0.423557 -0.982970 0.241218
16.71577 6.51826 5.15483 0.245171 -0.107401 0.226661
16.64641 7.34990 8.10389 0.196940 0.487211 0.231518
8.82884 10.30581 3.11265 -0.283166 -0.183527 0.363274
9.20282 10.37356 5.91911 1.822363 -0.497530 -0.893706
6.21181 11.23281 2.64035 -0.059381 -0.111229 0.103932
4.37994 11.87345 4.46750 -0.101167 0.050761 -0.242494
17.32132 11.99000 5.52498 2.061843 -0.540418 1.252459
19.25057 10.06972 6.62652 -0.649384 -0.893399 -1.389081
18.86972 14.46410 4.61670 0.541347 -0.534392 0.084964
20.37041 16.03327 6.28351 -0.876536 -1.583342 1.470902
11.68337 9.02354 5.93444 0.709028 0.780222 -0.768021
10.79810 9.08650 8.86005 -0.488088 0.628693 -0.176373
12.67065 10.74581 3.63895 0.357206 0.319274 4.338723
17.35725 7.57778 6.48968 -0.458603 -0.151008 -0.177911
17.77387 7.67573 9.37438 -0.524416 0.774725 -0.000269
17.71753 5.22442 4.53975 0.068631 0.316589 0.123318
6.52993 9.91196 6.11924 -0.254368 0.015963 -0.007316
7.15012 11.47044 5.56809 -0.262041 -0.047994 -0.100749
8.12535 10.81786 2.65136 0.140116 0.015277 0.119286
8.29001 7.40920 5.52228 -0.006582 -0.004122 -0.081225
9.41018 7.50007 4.13216 -0.103734 0.123889 0.051848
7.65272 7.51208 3.84593 0.104359 -0.051816 0.093803
3.75275 9.18254 3.00687 -0.176636 -0.121915 -0.118396
4.08473 8.72824 4.69551 -0.051630 -0.027866 -0.001336
5.21067 8.24847 3.41294 0.027633 0.074184 -0.020145
5.64952 11.65547 1.97826 -0.083759 0.139106 -0.217856
3.55942 11.56849 4.87273 -0.302742 0.039356 0.118281
10.99193 11.03893 4.09062 0.983550 1.740726 -0.621169
11.30221 11.72605 6.61084 -0.214871 -1.019561 -0.652590
14.44501 9.52384 5.57717 -1.722244 -0.869272 -1.150448
13.12428 7.63893 3.79614 -0.213901 2.334627 1.270689
10.57140 7.10963 7.35316 0.157954 0.202125 -0.241560
12.73938 7.75295 8.13988 0.609003 0.064419 -0.324114
9.86995 9.48842 8.84518 -0.746420 -0.355872 -0.558681
11.22643 9.70173 9.52958 1.209744 0.128556 0.236793
13.10599 11.72861 4.35514 -1.487195 -3.618384 -2.254646
10.61215 12.53955 3.96631 -0.221966 -1.523647 0.657392
19.93186 13.16554 8.04668 -1.032062 -0.453796 0.129237
21.22304 13.34122 7.18610 -2.318820 -2.193551 -1.945411
17.58109 12.39900 4.66850 0.145084 -0.006228 0.440676
18.16149 12.53042 9.05204 -2.725407 -2.907352 -1.675731
17.46156 10.55987 9.32128 1.256872 2.066976 -2.735191
16.43349 11.35264 7.99260 2.250842 1.398942 1.337695
17.45485 16.48645 6.47426 0.634105 -0.632981 0.008354
17.52056 15.65111 8.01123 0.212667 -0.224516 -0.149320
16.57212 15.00899 6.67411 0.801440 -0.428842 -0.013037
18.91218 15.13305 3.90011 0.166473 -0.226065 0.889541
20.39372 16.39937 7.21907 0.023529 -0.366271 -1.272206
18.99244 8.27241 4.70964 0.118599 0.307838 0.099330
19.93991 7.82674 6.97023 -0.049921 -0.115020 -0.184644
15.45082 5.81109 5.62568 0.465503 0.440428 0.104073
16.43944 7.33890 3.94878 0.017102 0.144113 0.029337
15.57474 8.37034 8.45898 0.217538 -0.291684 -0.391569
16.06891 5.96736 8.22696 0.186856 0.160629 -0.155788
17.82623 8.66811 9.64611 0.074521 -0.544334 0.002635
18.61141 7.18671 9.63545 0.383388 -0.347934 -0.058448
18.45525 5.43399 3.86347 -0.147242 0.048758 0.123531
17.99555 4.42136 5.10389 -0.122916 0.104833 0.042115
-----------------------------------------------------------------------------------
total drift: 0.012874 0.045394 0.000827
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -369.8023404658 eV
energy without entropy= -369.8139362765 energy(sigma->0) = -369.80620574
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.676 1.523 0.014 2.213
2 0.670 1.497 0.017 2.184
3 0.672 1.510 0.017 2.200
4 0.662 1.344 0.011 2.017
5 0.652 1.277 0.009 1.938
6 0.667 1.438 0.016 2.122
7 0.676 0.957 0.314 1.947
8 0.677 0.985 0.332 1.994
9 0.674 0.880 0.262 1.816
10 0.673 0.796 0.143 1.612
11 0.676 0.975 0.235 1.887
12 0.651 0.843 0.277 1.771
13 0.666 0.826 0.232 1.724
14 0.670 0.926 0.246 1.843
15 0.675 0.942 0.211 1.828
16 0.676 0.958 0.226 1.860
17 1.245 2.941 0.010 4.197
18 1.260 2.909 0.007 4.176
19 1.243 2.953 0.010 4.206
20 1.247 2.946 0.011 4.204
21 1.251 2.888 0.009 4.149
22 1.249 2.940 0.006 4.195
23 1.232 2.948 0.008 4.188
24 1.257 2.863 0.009 4.129
25 0.983 2.161 0.007 3.151
26 0.971 2.231 0.015 3.218
27 1.063 1.813 0.006 2.882
28 0.974 2.144 0.006 3.124
29 0.961 2.237 0.014 3.212
30 0.965 2.219 0.014 3.197
31 0.159 0.002 0.000 0.162
32 0.157 0.002 0.000 0.160
33 0.146 0.006 0.000 0.152
34 0.161 0.002 0.000 0.163
35 0.160 0.002 0.000 0.162
36 0.161 0.002 0.000 0.163
37 0.163 0.002 0.000 0.165
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.157 0.006 0.000 0.163
42 0.112 0.001 0.000 0.113
43 0.141 0.001 0.000 0.142
44 0.129 0.000 0.000 0.130
45 0.124 0.000 0.000 0.124
46 0.151 0.001 0.000 0.151
47 0.153 0.001 0.000 0.153
48 0.164 0.004 0.000 0.168
49 0.165 0.004 0.000 0.169
50 0.117 0.001 0.000 0.118
51 0.107 0.000 0.000 0.108
52 0.157 0.002 0.000 0.160
53 0.125 0.001 0.000 0.127
54 0.148 0.005 0.000 0.154
55 0.122 0.001 0.000 0.123
56 0.134 0.001 0.000 0.135
57 0.139 0.001 0.000 0.140
58 0.157 0.002 0.000 0.159
59 0.161 0.002 0.000 0.163
60 0.158 0.002 0.000 0.160
61 0.148 0.005 0.000 0.154
62 0.147 0.005 0.000 0.153
63 0.151 0.001 0.000 0.151
64 0.152 0.001 0.000 0.153
65 0.147 0.001 0.000 0.148
66 0.151 0.001 0.000 0.152
67 0.149 0.001 0.000 0.149
68 0.150 0.001 0.000 0.150
69 0.158 0.004 0.000 0.162
70 0.164 0.004 0.000 0.168
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 32.86 53.97 2.70 89.53
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 672.971
User time (sec): 608.255
System time (sec): 64.716
Elapsed time (sec): 674.053
Maximum memory used (kb): 1292380.
Average memory used (kb): N/A
Minor page faults: 357811
Major page faults: 0
Voluntary context switches: 12316