./iterations/neb0_image05_iter5_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:53:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.366 0.566 0.412- 31 1.10 32 1.10 8 1.87 7 1.88
2 0.361 0.454 0.558- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.459 0.496 0.393- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.625 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.593 0.532 0.503- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.342 0.539 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.427 0.576 0.408- 20 1.67 19 1.69 1 1.87 3 1.87
9 0.237 0.542 0.557- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.218 0.396 0.517- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.582 0.564 0.388- 22 1.63 21 1.67 5 1.87 4 1.88
13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.644 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.356 0.596 0.599- 33 0.98 7 1.66
18 0.287 0.537 0.516- 9 1.64 7 1.65
19 0.440 0.612 0.507- 40 0.97 8 1.69
20 0.440 0.628 0.325- 41 0.97 8 1.67
21 0.532 0.600 0.382- 54 0.98 12 1.67
22 0.583 0.500 0.321- 12 1.63 14 1.64
23 0.565 0.730 0.375- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76
26 0.212 0.417 0.406- 48 1.02 49 1.02 11 1.72
27 0.144 0.495 0.719- 50 1.02 51 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76
29 0.685 0.382 0.265- 69 1.02 70 1.02 16 1.72
30 0.521 0.262 0.227- 72 1.02 71 1.02 15 1.72
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.614 0.395- 1 1.10
33 0.385 0.614 0.590- 17 0.98
34 0.353 0.415 0.509- 2 1.10
35 0.346 0.440 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.494 0.506 0.390- 3 1.09
38 0.449 0.472 0.330- 3 1.10
39 0.452 0.461 0.448- 3 1.10
40 0.471 0.626 0.513- 19 0.97
41 0.472 0.631 0.314- 20 0.97
42 0.235 0.586 0.638- 9 1.50
43 0.208 0.570 0.486- 9 1.49
44 0.188 0.382 0.713- 10 1.49
45 0.226 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.351 0.543- 11 1.49
48 0.239 0.432 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.544 0.734- 27 1.02
51 0.116 0.481 0.686- 27 1.02
52 0.659 0.609 0.369- 4 1.10
53 0.624 0.628 0.277- 4 1.10
54 0.534 0.649 0.378- 21 0.98
55 0.625 0.506 0.505- 5 1.10
56 0.567 0.497 0.523- 5 1.10
57 0.594 0.573 0.552- 5 1.10
58 0.632 0.785 0.522- 6 1.10
59 0.673 0.721 0.514- 6 1.10
60 0.619 0.702 0.552- 6 1.10
61 0.554 0.776 0.373- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.438 0.219- 14 1.49
64 0.606 0.456 0.170- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.509 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.265 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.688 0.385 0.198- 29 1.02
71 0.499 0.285 0.187- 30 1.02
72 0.539 0.227 0.194- 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)
0.365663480 0.565836730 0.412473290
0.361321000 0.453950040 0.557877520
0.458522760 0.496146660 0.393425400
0.625156940 0.626863780 0.350494860
0.593101890 0.532402320 0.502799780
0.637662400 0.732390680 0.504199870
0.342358950 0.539171480 0.523185660
0.427445730 0.576471650 0.408042410
0.236960890 0.541836430 0.557459480
0.194823030 0.455550010 0.698983730
0.217851430 0.396157410 0.516553460
0.582269570 0.564292200 0.387941280
0.619540600 0.715352850 0.387011540
0.576400370 0.439478820 0.247833680
0.545330530 0.305142190 0.314497370
0.643518220 0.336036170 0.316145210
0.355528540 0.595911090 0.599187940
0.287394080 0.537334660 0.516210100
0.440210830 0.611724220 0.507020090
0.440228670 0.628228500 0.324870750
0.532058000 0.600487150 0.382495480
0.582842230 0.499897030 0.320826160
0.564639460 0.730155950 0.375459750
0.647347710 0.764640660 0.317189970
0.217290960 0.463807610 0.591620700
0.211785190 0.417495230 0.406217520
0.144398670 0.494557510 0.719172150
0.588909670 0.361366570 0.290869240
0.684576570 0.382171920 0.265035380
0.521320650 0.261905070 0.227445350
0.355654120 0.530070500 0.360179590
0.350031900 0.614160320 0.395477760
0.385387640 0.614331020 0.589556640
0.352593750 0.415376530 0.508531170
0.345597930 0.440156840 0.621579810
0.397649910 0.452743310 0.567832980
0.494365160 0.505916050 0.390264380
0.448919310 0.472086710 0.330392920
0.452353530 0.460779150 0.447924790
0.470982510 0.626125550 0.513157840
0.472167440 0.630515620 0.313533100
0.235251940 0.586124500 0.637708480
0.208115770 0.570060560 0.485797360
0.188119960 0.382441270 0.713339960
0.226369600 0.484720910 0.765097380
0.261150440 0.359607370 0.522372270
0.180270180 0.351429750 0.543141840
0.238777300 0.431972250 0.370057850
0.183753900 0.440701720 0.383922420
0.143625430 0.544149040 0.734222350
0.116363520 0.480824580 0.685651360
0.658556190 0.608525160 0.369290580
0.624418750 0.627654470 0.276853500
0.534264140 0.649267680 0.377664830
0.625230320 0.505836780 0.505482410
0.567017600 0.496852240 0.523138310
0.594036010 0.572910260 0.552420250
0.632404890 0.785174130 0.522391340
0.673256180 0.721003040 0.513591200
0.618687020 0.701847140 0.551979930
0.554225840 0.776042890 0.372601670
0.665194440 0.800410880 0.342276030
0.528792290 0.437564440 0.219170960
0.605649260 0.455544970 0.170403410
0.565274990 0.254378280 0.375574240
0.508558220 0.343072590 0.357642130
0.652772160 0.342111780 0.413646760
0.647265750 0.264621070 0.288063480
0.697767610 0.423038350 0.295327560
0.687528610 0.385207700 0.197658660
0.499229620 0.285288120 0.186506870
0.538832160 0.226528110 0.193580070
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)
0.36566348 0.56583673 0.41247329
0.36132100 0.45395004 0.55787752
0.45852276 0.49614666 0.39342540
0.62515694 0.62686378 0.35049486
0.59310189 0.53240232 0.50279978
0.63766240 0.73239068 0.50419987
0.34235895 0.53917148 0.52318566
0.42744573 0.57647165 0.40804241
0.23696089 0.54183643 0.55745948
0.19482303 0.45555001 0.69898373
0.21785143 0.39615741 0.51655346
0.58226957 0.56429220 0.38794128
0.61954060 0.71535285 0.38701154
0.57640037 0.43947882 0.24783368
0.54533053 0.30514219 0.31449737
0.64351822 0.33603617 0.31614521
0.35552854 0.59591109 0.59918794
0.28739408 0.53733466 0.51621010
0.44021083 0.61172422 0.50702009
0.44022867 0.62822850 0.32487075
0.53205800 0.60048715 0.38249548
0.58284223 0.49989703 0.32082616
0.56463946 0.73015595 0.37545975
0.64734771 0.76464066 0.31718997
0.21729096 0.46380761 0.59162070
0.21178519 0.41749523 0.40621752
0.14439867 0.49455751 0.71917215
0.58890967 0.36136657 0.29086924
0.68457657 0.38217192 0.26503538
0.52132065 0.26190507 0.22744535
0.35565412 0.53007050 0.36017959
0.35003190 0.61416032 0.39547776
0.38538764 0.61433102 0.58955664
0.35259375 0.41537653 0.50853117
0.34559793 0.44015684 0.62157981
0.39764991 0.45274331 0.56783298
0.49436516 0.50591605 0.39026438
0.44891931 0.47208671 0.33039292
0.45235353 0.46077915 0.44792479
0.47098251 0.62612555 0.51315784
0.47216744 0.63051562 0.31353310
0.23525194 0.58612450 0.63770848
0.20811577 0.57006056 0.48579736
0.18811996 0.38244127 0.71333996
0.22636960 0.48472091 0.76509738
0.26115044 0.35960737 0.52237227
0.18027018 0.35142975 0.54314184
0.23877730 0.43197225 0.37005785
0.18375390 0.44070172 0.38392242
0.14362543 0.54414904 0.73422235
0.11636352 0.48082458 0.68565136
0.65855619 0.60852516 0.36929058
0.62441875 0.62765447 0.27685350
0.53426414 0.64926768 0.37766483
0.62523032 0.50583678 0.50548241
0.56701760 0.49685224 0.52313831
0.59403601 0.57291026 0.55242025
0.63240489 0.78517413 0.52239134
0.67325618 0.72100304 0.51359120
0.61868702 0.70184714 0.55197993
0.55422584 0.77604289 0.37260167
0.66519444 0.80041088 0.34227603
0.52879229 0.43756444 0.21917096
0.60564926 0.45554497 0.17040341
0.56527499 0.25437828 0.37557424
0.50855822 0.34307259 0.35764213
0.65277216 0.34211178 0.41364676
0.64726575 0.26462107 0.28806348
0.69776761 0.42303835 0.29532756
0.68752861 0.38520770 0.19765866
0.49922962 0.28528812 0.18650687
0.53883216 0.22652811 0.19358007
position of ions in cartesian coordinates (Angst):
10.96990440 11.31673460 6.18709935
10.83963000 9.07900080 8.36816280
13.75568280 9.92293320 5.90138100
18.75470820 12.53727560 5.25742290
17.79305670 10.64804640 7.54199670
19.12987200 14.64781360 7.56299805
10.27076850 10.78342960 7.84778490
12.82337190 11.52943300 6.12063615
7.10882670 10.83672860 8.36189220
5.84469090 9.11100020 10.48475595
6.53554290 7.92314820 7.74830190
17.46808710 11.28584400 5.81911920
18.58621800 14.30705700 5.80517310
17.29201110 8.78957640 3.71750520
16.35991590 6.10284380 4.71746055
19.30554660 6.72072340 4.74217815
10.66585620 11.91822180 8.98781910
8.62182240 10.74669320 7.74315150
13.20632490 12.23448440 7.60530135
13.20686010 12.56457000 4.87306125
15.96174000 12.00974300 5.73743220
17.48526690 9.99794060 4.81239240
16.93918380 14.60311900 5.63189625
19.42043130 15.29281320 4.75784955
6.51872880 9.27615220 8.87431050
6.35355570 8.34990460 6.09326280
4.33196010 9.89115020 10.78758225
17.66729010 7.22733140 4.36303860
20.53729710 7.64343840 3.97553070
15.63961950 5.23810140 3.41168025
10.66962360 10.60141000 5.40269385
10.50095700 12.28320640 5.93216640
11.56162920 12.28662040 8.84334960
10.57781250 8.30753060 7.62796755
10.36793790 8.80313680 9.32369715
11.92949730 9.05486620 8.51749470
14.83095480 10.11832100 5.85396570
13.46757930 9.44173420 4.95589380
13.57060590 9.21558300 6.71887185
14.12947530 12.52251100 7.69736760
14.16502320 12.61031240 4.70299650
7.05755820 11.72249000 9.56562720
6.24347310 11.40121120 7.28696040
5.64359880 7.64882540 10.70009940
6.79108800 9.69441820 11.47646070
7.83451320 7.19214740 7.83558405
5.40810540 7.02859500 8.14712760
7.16331900 8.63944500 5.55086775
5.51261700 8.81403440 5.75883630
4.30876290 10.88298080 11.01333525
3.49090560 9.61649160 10.28477040
19.75668570 12.17050320 5.53935870
18.73256250 12.55308940 4.15280250
16.02792420 12.98535360 5.66497245
18.75690960 10.11673560 7.58223615
17.01052800 9.93704480 7.84707465
17.82108030 11.45820520 8.28630375
18.97214670 15.70348260 7.83587010
20.19768540 14.42006080 7.70386800
18.56061060 14.03694280 8.27969895
16.62677520 15.52085780 5.58902505
19.95583320 16.00821760 5.13414045
15.86376870 8.75128880 3.28756440
18.16947780 9.11089940 2.55605115
16.95824970 5.08756560 5.63361360
15.25674660 6.86145180 5.36463195
19.58316480 6.84223560 6.20470140
19.41797250 5.29242140 4.32095220
20.93302830 8.46076700 4.42991340
20.62585830 7.70415400 2.96487990
14.97688860 5.70576240 2.79760305
16.16496480 4.53056220 2.90370105
--------------------------------------------------------------------------------------------------------
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 1508461. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2388
Maximum index for augmentation-charges 4246 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1512340E+04 (-0.4353824E+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 = 16147.51848449
-Hartree energ DENC = -21664.27860653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13923411
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03883080
eigenvalues EBANDS = -1040.92825374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.33964132 eV
energy without entropy = 1512.30081052 energy(sigma->0) = 1512.32669772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259480E+04 (-0.1181950E+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 = 16147.51848449
-Hartree energ DENC = -21664.27860653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13923411
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03574429
eigenvalues EBANDS = -2300.40554151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.85926704 eV
energy without entropy = 252.82352275 energy(sigma->0) = 252.84735228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6076914E+03 (-0.6038768E+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 = 16147.51848449
-Hartree energ DENC = -21664.27860653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13923411
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02615180
eigenvalues EBANDS = -2908.08732146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.83210540 eV
energy without entropy = -354.85825720 energy(sigma->0) = -354.84082267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7819187E+02 (-0.7786122E+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 = 16147.51848449
-Hartree energ DENC = -21664.27860653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13923411
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03341139
eigenvalues EBANDS = -2986.28645154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.02397588 eV
energy without entropy = -433.05738728 energy(sigma->0) = -433.03511301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1858817E+01 (-0.1855327E+01)
number of electron 183.9999981 magnetization
augmentation part 8.2866664 magnetization
Broyden mixing:
rms(total) = 0.42587E+01 rms(broyden)= 0.42562E+01
rms(prec ) = 0.44182E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -21664.27860653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13923411
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03375097
eigenvalues EBANDS = -2988.14560794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88279271 eV
energy without entropy = -434.91654368 energy(sigma->0) = -434.89404303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4581660E+02 (-0.1484319E+02)
number of electron 183.9999979 magnetization
augmentation part 6.4080953 magnetization
Broyden mixing:
rms(total) = 0.20793E+01 rms(broyden)= 0.20786E+01
rms(prec ) = 0.21171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22089.15325836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39159893
PAW double counting = 10124.98922664 -9979.49011059
entropy T*S EENTRO = 0.04249012
eigenvalues EBANDS = -2537.60633264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06619584 eV
energy without entropy = -389.10868595 energy(sigma->0) = -389.08035921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3474607E+01 (-0.1252240E+01)
number of electron 183.9999978 magnetization
augmentation part 6.1100602 magnetization
Broyden mixing:
rms(total) = 0.10356E+01 rms(broyden)= 0.10354E+01
rms(prec ) = 0.10603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
1.2918 1.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22229.75840795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.61107183
PAW double counting = 15046.99480383 -14902.23641043
entropy T*S EENTRO = 0.04549016
eigenvalues EBANDS = -2401.00832596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59158843 eV
energy without entropy = -385.63707860 energy(sigma->0) = -385.60675182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425447E+01 (-0.1867446E+00)
number of electron 183.9999979 magnetization
augmentation part 6.2081066 magnetization
Broyden mixing:
rms(total) = 0.42188E+00 rms(broyden)= 0.42182E+00
rms(prec ) = 0.44083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
2.2976 1.0808 1.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22301.22682810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55117960
PAW double counting = 17252.98566385 -17108.44386914
entropy T*S EENTRO = 0.04786124
eigenvalues EBANDS = -2331.84033941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16614188 eV
energy without entropy = -384.21400312 energy(sigma->0) = -384.18209563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5156953E+00 (-0.1374360E+00)
number of electron 183.9999978 magnetization
augmentation part 6.1768067 magnetization
Broyden mixing:
rms(total) = 0.12999E+00 rms(broyden)= 0.12975E+00
rms(prec ) = 0.15033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
2.3224 1.0626 1.0626 0.7572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22385.67781556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81914817
PAW double counting = 18941.77554523 -18797.54719995
entropy T*S EENTRO = 0.03256196
eigenvalues EBANDS = -2250.81287647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65044654 eV
energy without entropy = -383.68300850 energy(sigma->0) = -383.66130052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6081750E-01 (-0.3608937E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1709188 magnetization
Broyden mixing:
rms(total) = 0.12774E+00 rms(broyden)= 0.12746E+00
rms(prec ) = 0.14488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
2.3154 1.0560 1.0560 0.5987 0.5467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22399.55352445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19207926
PAW double counting = 19000.50589087 -18856.25062248
entropy T*S EENTRO = 0.04199473
eigenvalues EBANDS = -2237.28563705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58962903 eV
energy without entropy = -383.63162376 energy(sigma->0) = -383.60362728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3411916E-01 (-0.1821872E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1666732 magnetization
Broyden mixing:
rms(total) = 0.71055E-01 rms(broyden)= 0.70660E-01
rms(prec ) = 0.87109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
2.2274 1.5377 1.0494 1.0494 0.4762 0.4762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22404.88516759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29068345
PAW double counting = 19000.76002291 -18856.48525730
entropy T*S EENTRO = 0.04623917
eigenvalues EBANDS = -2232.04222059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55550987 eV
energy without entropy = -383.60174903 energy(sigma->0) = -383.57092292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2444185E-01 (-0.2296274E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1668410 magnetization
Broyden mixing:
rms(total) = 0.41341E-01 rms(broyden)= 0.41327E-01
rms(prec ) = 0.57787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.2332 2.2332 1.1068 1.1068 0.8900 0.4809 0.4809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22420.99138304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56124049
PAW double counting = 18985.91797678 -18841.57742284
entropy T*S EENTRO = 0.04415557
eigenvalues EBANDS = -2216.24582505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53106801 eV
energy without entropy = -383.57522358 energy(sigma->0) = -383.54578654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2075743E-01 (-0.1542779E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1648823 magnetization
Broyden mixing:
rms(total) = 0.28047E-01 rms(broyden)= 0.28024E-01
rms(prec ) = 0.40630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
2.6042 2.6042 1.0924 1.0924 1.0552 1.0552 0.4680 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22442.04411534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93104265
PAW double counting = 18980.23335208 -18835.84046796
entropy T*S EENTRO = 0.04616791
eigenvalues EBANDS = -2195.59648001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51031058 eV
energy without entropy = -383.55647849 energy(sigma->0) = -383.52569989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.9593705E-03 (-0.4340061E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1603016 magnetization
Broyden mixing:
rms(total) = 0.40325E-01 rms(broyden)= 0.40156E-01
rms(prec ) = 0.47582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
3.1511 2.4988 1.1357 1.1181 1.1181 0.7451 0.7451 0.4592 0.4592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22460.65150655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21740199
PAW double counting = 18962.82415433 -18818.40628528
entropy T*S EENTRO = 0.04637012
eigenvalues EBANDS = -2177.29967592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50935121 eV
energy without entropy = -383.55572134 energy(sigma->0) = -383.52480792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7733211E-03 (-0.2976017E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1599815 magnetization
Broyden mixing:
rms(total) = 0.24410E-01 rms(broyden)= 0.24155E-01
rms(prec ) = 0.29754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
3.3373 2.4872 1.1597 1.1597 1.1272 0.8743 0.8743 0.4727 0.4727 0.4826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22468.11589097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30097054
PAW double counting = 18949.31975219 -18804.88586148
entropy T*S EENTRO = 0.04891173
eigenvalues EBANDS = -2169.93819662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51012453 eV
energy without entropy = -383.55903626 energy(sigma->0) = -383.52642844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7836249E-02 (-0.4375080E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1604836 magnetization
Broyden mixing:
rms(total) = 0.10703E-01 rms(broyden)= 0.10691E-01
rms(prec ) = 0.15882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
4.1251 2.4981 1.9450 1.1674 1.1674 0.9448 0.9448 0.9044 0.4690 0.4690
0.5314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22474.10780296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33831568
PAW double counting = 18936.82407821 -18792.38415756
entropy T*S EENTRO = 0.04856762
eigenvalues EBANDS = -2163.99715185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51796078 eV
energy without entropy = -383.56652840 energy(sigma->0) = -383.53414999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1439041E-01 (-0.5093316E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1601792 magnetization
Broyden mixing:
rms(total) = 0.10322E-01 rms(broyden)= 0.10284E-01
rms(prec ) = 0.12671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
4.8320 2.5487 2.3308 1.0979 1.0979 1.0522 0.8766 0.8766 0.7320 0.4673
0.4673 0.5596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22484.80674990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40634459
PAW double counting = 18919.53486968 -18775.08988751
entropy T*S EENTRO = 0.05050797
eigenvalues EBANDS = -2153.38762610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53235119 eV
energy without entropy = -383.58285916 energy(sigma->0) = -383.54918718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5896688E-02 (-0.3190296E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1599931 magnetization
Broyden mixing:
rms(total) = 0.76786E-02 rms(broyden)= 0.76446E-02
rms(prec ) = 0.94743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
4.9615 2.5439 2.3453 1.1168 1.0911 1.0911 0.8398 0.8398 0.4668 0.4668
0.5936 0.5572 0.5572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22487.97700591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41926400
PAW double counting = 18917.46258120 -18773.01841931
entropy T*S EENTRO = 0.05323086
eigenvalues EBANDS = -2150.23808880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53824788 eV
energy without entropy = -383.59147873 energy(sigma->0) = -383.55599149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.3071015E-02 (-0.8951908E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1599117 magnetization
Broyden mixing:
rms(total) = 0.69371E-02 rms(broyden)= 0.69268E-02
rms(prec ) = 0.87815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
4.9219 2.5281 2.3748 1.1023 1.1023 1.0857 0.9030 0.9030 0.5977 0.5977
0.4667 0.4667 0.5673 0.5673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22488.84364663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41812150
PAW double counting = 18919.27571342 -18774.83139846
entropy T*S EENTRO = 0.05466208
eigenvalues EBANDS = -2149.37496089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54131889 eV
energy without entropy = -383.59598097 energy(sigma->0) = -383.55953958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1375290E-02 (-0.2033810E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1597173 magnetization
Broyden mixing:
rms(total) = 0.73006E-02 rms(broyden)= 0.72979E-02
rms(prec ) = 0.91742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
4.9399 2.4633 2.4633 0.7381 1.0925 1.0925 1.0979 0.9073 0.9073 0.6993
0.6993 0.4666 0.4666 0.6141 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22489.14395616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41812624
PAW double counting = 18921.52895482 -18777.08501710
entropy T*S EENTRO = 0.05567600
eigenvalues EBANDS = -2149.07666806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54269418 eV
energy without entropy = -383.59837018 energy(sigma->0) = -383.56125285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3588940E-03 (-0.4486916E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1596037 magnetization
Broyden mixing:
rms(total) = 0.71507E-02 rms(broyden)= 0.71502E-02
rms(prec ) = 0.89518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
5.0640 2.0112 2.5162 2.5162 1.1852 1.1852 1.1684 0.8416 0.8416 0.9387
0.9387 0.7082 0.4669 0.4669 0.5767 0.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22489.04744432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41931792
PAW double counting = 18921.88182557 -18777.43838785
entropy T*S EENTRO = 0.05495180
eigenvalues EBANDS = -2149.17278848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54233529 eV
energy without entropy = -383.59728708 energy(sigma->0) = -383.56065255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1370461E-02 (-0.5158916E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1595621 magnetization
Broyden mixing:
rms(total) = 0.60411E-02 rms(broyden)= 0.60237E-02
rms(prec ) = 0.75522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4508
5.5902 2.7914 2.7782 2.4657 1.6200 1.1666 1.1666 0.9112 0.9112 0.8851
0.8851 0.8311 0.4663 0.4663 0.5854 0.5854 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22489.31273560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42024410
PAW double counting = 18924.30188914 -18779.85880153
entropy T*S EENTRO = 0.05208144
eigenvalues EBANDS = -2148.90657339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54370575 eV
energy without entropy = -383.59578719 energy(sigma->0) = -383.56106623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5684306E-02 (-0.1418494E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1593294 magnetization
Broyden mixing:
rms(total) = 0.58434E-02 rms(broyden)= 0.58193E-02
rms(prec ) = 0.68537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
5.8042 3.1815 2.9799 2.4095 1.8536 1.2273 0.9172 0.9172 1.0401 1.0401
1.0169 0.7502 0.7502 0.4664 0.4664 0.5904 0.5904 0.4996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22490.24662533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41413858
PAW double counting = 18929.32704463 -18784.88290201
entropy T*S EENTRO = 0.04794110
eigenvalues EBANDS = -2147.96917711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54939005 eV
energy without entropy = -383.59733116 energy(sigma->0) = -383.56537042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3751701E-02 (-0.8536172E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1591179 magnetization
Broyden mixing:
rms(total) = 0.70020E-02 rms(broyden)= 0.69936E-02
rms(prec ) = 0.77736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
5.7952 3.5771 3.1647 2.4173 2.1412 1.0023 1.0023 0.8534 0.8534 1.0791
1.0791 1.0066 1.0066 0.4664 0.4664 0.6043 0.6043 0.6148 0.5527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22490.38943376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40500891
PAW double counting = 18930.68985038 -18786.24498001
entropy T*S EENTRO = 0.04542287
eigenvalues EBANDS = -2147.81920023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55314175 eV
energy without entropy = -383.59856463 energy(sigma->0) = -383.56828271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2079716E-02 (-0.5142509E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1591031 magnetization
Broyden mixing:
rms(total) = 0.70136E-02 rms(broyden)= 0.70096E-02
rms(prec ) = 0.76528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
5.8091 3.9249 3.1792 2.4308 2.0323 1.1223 1.1223 0.9387 0.9387 1.1003
1.1003 1.0077 1.0077 0.6372 0.6372 0.4664 0.4664 0.5773 0.5773 0.5044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22490.24536316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40035934
PAW double counting = 18932.41644964 -18787.97103965
entropy T*S EENTRO = 0.04323585
eigenvalues EBANDS = -2147.95905356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55522147 eV
energy without entropy = -383.59845731 energy(sigma->0) = -383.56963342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.7469704E-03 (-0.4589792E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1591196 magnetization
Broyden mixing:
rms(total) = 0.81555E-02 rms(broyden)= 0.81532E-02
rms(prec ) = 0.88406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
5.9676 3.1846 3.2468 2.4237 1.2148 2.0645 1.1488 1.1488 0.8920 0.8920
1.1172 1.1172 0.9743 0.9743 0.6887 0.6887 0.4664 0.4664 0.5966 0.5966
0.5202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22489.86731132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39651705
PAW double counting = 18931.42846024 -18786.98279866
entropy T*S EENTRO = 0.04142048
eigenvalues EBANDS = -2148.33244632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55596844 eV
energy without entropy = -383.59738892 energy(sigma->0) = -383.56977527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1413907E-03 (-0.4883494E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1593435 magnetization
Broyden mixing:
rms(total) = 0.81612E-02 rms(broyden)= 0.81594E-02
rms(prec ) = 0.88148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
5.9646 3.2471 3.2445 2.4243 2.0597 1.1063 1.1502 1.1502 0.8911 0.8911
1.1191 1.1191 0.9709 0.9709 0.6900 0.6900 0.4664 0.4664 0.5973 0.5973
0.5199 0.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22490.33508415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39797711
PAW double counting = 18931.95554087 -18787.50979899
entropy T*S EENTRO = 0.04345239
eigenvalues EBANDS = -2147.86810437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55582705 eV
energy without entropy = -383.59927944 energy(sigma->0) = -383.57031118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9181380E-05 (-0.8093154E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1593435 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16147.51848449
-Hartree energ DENC = -22490.25959795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39764586
PAW double counting = 18931.78475768 -18787.33895017
entropy T*S EENTRO = 0.04307252
eigenvalues EBANDS = -2147.94295425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55583623 eV
energy without entropy = -383.59890875 energy(sigma->0) = -383.57019374
--------------------------------------------------------------------------------------------------------
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 -57.2133 2 -57.2491 3 -57.2054 4 -58.0164 5 -57.9148
6 -58.3296 7 -92.8872 8 -92.9106 9 -93.1368 10 -92.9467
11 -92.9208 12 -93.6569 13 -93.9122 14 -93.4143 15 -93.0141
16 -93.1508 17 -79.2055 18 -79.6935 19 -79.8703 20 -79.4850
21 -80.1909 22 -80.1740 23 -80.8738 24 -80.5863 25 -72.1019
26 -72.3017 27 -72.4727 28 -72.1723 29 -72.6777 30 -72.3303
31 -41.3088 32 -41.2293 33 -43.2900 34 -41.0642 35 -41.0299
36 -41.0846 37 -41.0699 38 -41.0751 39 -41.0907 40 -44.2097
41 -43.7846 42 -39.9040 43 -39.8188 44 -39.9655 45 -39.9548
46 -39.8795 47 -39.9360 48 -43.0152 49 -43.0370 50 -43.1463
51 -43.1652 52 -42.1136 53 -42.0426 54 -44.1909 55 -41.7067
56 -41.6554 57 -41.7535 58 -42.1406 59 -42.1134 60 -42.0941
61 -45.1659 62 -45.0006 63 -40.1622 64 -40.1378 65 -40.0971
66 -40.0678 67 -40.0860 68 -40.0874 69 -43.4071 70 -43.3671
71 -43.0737 72 -43.0924
E-fermi : -5.3178 XC(G=0): -1.1137 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3939 2.00000
2 -24.8796 2.00000
3 -24.7033 2.00000
4 -24.3664 2.00000
5 -24.1172 2.00000
6 -23.9659 2.00000
7 -23.7628 2.00000
8 -23.4316 2.00000
9 -20.8345 2.00000
10 -20.6371 2.00000
11 -20.5059 2.00000
12 -20.4546 2.00000
13 -19.8103 2.00000
14 -19.6668 2.00000
15 -17.6271 2.00000
16 -17.1523 2.00000
17 -16.7615 2.00000
18 -16.7410 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.157 13.506 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.506 17.958 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.297 -0.002 0.001 8.409 0.004 -0.002
-0.003 -0.004 -0.002 -4.292 -0.002 0.004 8.400 0.003
-0.002 -0.002 0.001 -0.002 -4.291 -0.002 0.003 8.397
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0.005 0.006 -0.002 0.003 8.397 0.004 -0.007 -18.567
total augmentation occupancy for first ion, spin component: 1
7.242 -3.065 0.056 -0.174 -0.113 0.008 -0.027 -0.018
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0.056 -0.041 1.592 -0.001 0.000 0.139 0.005 -0.003
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------------------------ 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 4719.74658 5577.19867 5850.56085 1738.75949 967.74354 -2188.05317
Hartree 6459.87622 7654.82727 8377.03350 1471.15778 796.30999 -2006.97770
E(xc) -723.11547 -723.93098 -725.14821 0.72713 0.39807 -0.18860
Local -13113.89357-15208.87535-16263.65873 -3183.23611 -1737.04953 4199.94157
n-local -65.52994 -63.01875 -66.68009 0.56541 0.53362 0.53772
augment 8.21534 9.75951 13.54334 -1.42051 -1.08052 -0.17250
Kinetic 2691.49746 2730.66705 2790.05964 -25.57579 -26.73149 -4.94768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4406281 -10.6098350 -11.5269670 0.9773994 0.1236785 0.1396533
in kB -1.8586375 -1.8887597 -2.0520272 0.1739964 0.0220172 0.0248610
external PRESSURE = -1.9331415 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)
-----------------------------------------------------------------------------------
10.96990 11.31673 6.18710 0.025201 -0.012546 0.023019
10.83963 9.07900 8.36816 -0.016839 0.006348 0.001154
13.75568 9.92293 5.90138 -0.154255 -0.084525 0.001631
18.75471 12.53728 5.25742 0.036634 0.017189 0.001624
17.79306 10.64805 7.54200 0.005992 0.001362 0.019525
19.12987 14.64781 7.56300 0.001335 0.001329 0.005970
10.27077 10.78343 7.84778 0.059838 0.007344 -0.028591
12.82337 11.52943 6.12064 0.030722 -0.013854 -0.023403
7.10883 10.83673 8.36189 0.046903 0.053161 -0.025930
5.84469 9.11100 10.48476 0.007130 -0.014563 0.033729
6.53554 7.92315 7.74830 0.016675 -0.039071 0.015401
17.46809 11.28584 5.81912 0.071317 0.011058 -0.012334
18.58622 14.30706 5.80517 -0.016903 -0.012218 0.001160
17.29201 8.78958 3.71751 0.000571 -0.055096 0.002513
16.35992 6.10284 4.71746 -0.060356 -0.078186 -0.115056
19.30555 6.72072 4.74218 -0.062204 0.005807 0.010659
10.66586 11.91822 8.98782 -0.002957 -0.005188 0.003726
8.62182 10.74669 7.74315 -0.060787 0.018563 0.008168
13.20632 12.23448 7.60530 -0.053866 0.009614 -0.006732
13.20686 12.56457 4.87306 -0.145364 0.053108 0.040780
15.96174 12.00974 5.73743 0.204894 0.060362 0.019267
17.48527 9.99794 4.81239 -0.002100 0.023924 -0.003484
16.93918 14.60312 5.63190 0.003642 0.010788 0.007495
19.42043 15.29281 4.75785 -0.007007 0.011715 -0.000666
6.51873 9.27615 8.87431 -0.000308 -0.011498 -0.009498
6.35356 8.34990 6.09326 -0.004743 -0.000783 -0.010653
4.33196 9.89115 10.78758 -0.003434 0.004876 -0.002104
17.66729 7.22733 4.36304 0.063111 0.059843 0.002444
20.53730 7.64344 3.97553 0.017371 0.021647 -0.023517
15.63962 5.23810 3.41168 0.026942 0.046312 0.099092
10.66962 10.60141 5.40269 0.008573 0.002535 0.004717
10.50096 12.28321 5.93217 0.009175 0.000765 -0.003117
11.56163 12.28662 8.84335 0.003061 -0.006791 -0.006813
10.57781 8.30753 7.62797 0.004608 0.003813 0.005674
10.36794 8.80314 9.32370 -0.001007 -0.006149 -0.001274
11.92950 9.05487 8.51749 -0.003617 -0.003412 -0.001665
14.83095 10.11832 5.85397 -0.066818 -0.055456 0.007293
13.46758 9.44173 4.95589 -0.049018 -0.065592 -0.022431
13.57061 9.21558 6.71887 -0.074891 -0.088222 0.049169
14.12948 12.52251 7.69737 0.014744 -0.059069 0.008714
14.16502 12.61031 4.70300 -0.055005 -0.168125 -0.058296
7.05756 11.72249 9.56563 0.002042 -0.005614 -0.008080
6.24347 11.40121 7.28696 -0.002436 -0.002634 0.001852
5.64360 7.64883 10.70010 0.006839 0.013126 -0.005621
6.79109 9.69442 11.47646 -0.001793 -0.000568 -0.010591
7.83451 7.19215 7.83558 -0.007741 0.004611 -0.000943
5.40811 7.02860 8.14713 0.005028 0.016216 -0.003445
7.16332 8.63945 5.55087 0.014316 0.005203 -0.011064
5.51262 8.81403 5.75884 -0.009477 0.010747 -0.005735
4.30876 10.88298 11.01334 0.003033 -0.005571 -0.002055
3.49091 9.61649 10.28477 0.008037 -0.000397 0.004937
19.75669 12.17050 5.53936 0.004331 0.004860 -0.007071
18.73256 12.55309 4.15280 -0.005118 -0.001970 -0.005108
16.02792 12.98535 5.66497 0.220965 0.295352 0.030247
18.75691 10.11674 7.58224 -0.012467 0.006632 0.006688
17.01053 9.93704 7.84707 -0.012316 0.007485 -0.003630
17.82108 11.45821 8.28630 -0.007187 0.004629 0.000802
18.97215 15.70348 7.83587 0.000153 -0.005916 -0.001919
20.19769 14.42006 7.70387 -0.001180 -0.002976 -0.000365
18.56061 14.03694 8.27970 -0.000331 -0.001386 -0.000223
16.62678 15.52086 5.58903 -0.003028 -0.008727 -0.000943
19.95583 16.00822 5.13414 -0.008531 -0.007804 -0.009033
15.86377 8.75129 3.28756 -0.012274 0.004408 -0.006974
18.16948 9.11090 2.55605 0.003610 0.008313 -0.000015
16.95825 5.08757 5.63361 0.005743 -0.004481 0.015243
15.25675 6.86145 5.36463 -0.025397 0.023448 0.021435
19.58316 6.84224 6.20470 0.005350 0.005713 0.007351
19.41797 5.29242 4.32095 0.010846 -0.001936 -0.003711
20.93303 8.46077 4.42991 0.006533 -0.002539 0.000641
20.62586 7.70415 2.96488 -0.005320 -0.001666 0.008296
14.97689 5.70576 2.79760 -0.008810 0.001276 -0.012802
16.16496 4.53056 2.90370 0.009620 -0.008955 -0.015526
-----------------------------------------------------------------------------------
total drift: 0.012094 0.035801 -0.012113
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5558362308 eV
energy without entropy= -383.5989087507 energy(sigma->0) = -383.57019374
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.673 1.511 0.017 2.202
4 0.671 1.494 0.013 2.179
5 0.672 1.506 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.667 0.957 0.332 1.956
8 0.673 0.956 0.312 1.942
9 0.673 0.965 0.275 1.913
10 0.679 0.981 0.236 1.896
11 0.679 0.981 0.237 1.897
12 0.665 0.957 0.334 1.956
13 0.672 0.959 0.317 1.947
14 0.672 0.965 0.277 1.914
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.896
17 1.245 2.949 0.011 4.204
18 1.233 2.979 0.004 4.216
19 1.244 2.945 0.010 4.198
20 1.246 2.941 0.011 4.198
21 1.246 2.951 0.010 4.207
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.961 2.239 0.014 3.214
27 0.965 2.233 0.014 3.211
28 0.974 2.196 0.006 3.176
29 0.960 2.244 0.014 3.218
30 0.962 2.234 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.155 0.006 0.000 0.161
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.155
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.79 3.03 91.92
total amount of memory used by VASP MPI-rank0 1508461. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 300.123
User time (sec): 295.416
System time (sec): 4.708
Elapsed time (sec): 300.212
Maximum memory used (kb): 2874600.
Average memory used (kb): N/A
Minor page faults: 222133
Major page faults: 0
Voluntary context switches: 3804