iterations/neb0_image06_iter36_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 05:39:20
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 0.219 0.526 0.331- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.271 0.396 0.284- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.644 0.481- 53 1.09 52 1.12 12 1.76 13 1.85
5 0.571 0.589 0.532- 55 1.12 57 1.27 12 1.85
6 0.592 0.776 0.480- 60 1.10 59 1.11 58 1.11 13 1.90
7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.172 0.534 0.250- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.363 0.540 0.365- 42 1.46 43 1.49 18 1.65 25 1.75
10 0.440 0.466 0.338- 45 1.48 44 1.63 25 1.74 27 2.10
11 0.377 0.420 0.494- 47 1.49 46 1.50 26 1.73 25 1.74
12 0.615 0.581 0.447- 22 1.65 21 1.76 4 1.76 5 1.85
13 0.641 0.728 0.434- 24 1.66 23 1.68 4 1.85 6 1.90
14 0.634 0.422 0.431- 64 1.47 63 1.52 22 1.63 28 1.75
15 0.568 0.322 0.360- 65 1.49 66 1.49 28 1.70 30 1.75
16 0.562 0.368 0.558- 67 1.51 68 1.52 29 1.65 28 1.83
17 0.284 0.518 0.189- 33 0.99 7 1.65
18 0.311 0.513 0.360- 9 1.65 7 1.65
19 0.197 0.563 0.158- 40 0.98 8 1.67
20 0.137 0.593 0.280- 41 0.98 8 1.66
21 0.593 0.588 0.339- 54 1.01 12 1.76
22 0.628 0.501 0.456- 14 1.63 12 1.65
23 0.638 0.714 0.324- 61 0.97 13 1.68
24 0.687 0.772 0.450- 62 0.96 13 1.66
25 0.393 0.472 0.406- 10 1.74 11 1.74 9 1.75
26 0.348 0.458 0.579- 48 1.01 49 1.02 11 1.73
27 0.433 0.566 0.300- 51 1.11 10 2.10
28 0.587 0.370 0.445- 15 1.70 14 1.75 16 1.83
29 0.598 0.386 0.637- 69 1.01 70 1.02 16 1.65
30 0.602 0.258 0.319- 71 1.02 72 1.02 15 1.75
31 0.207 0.498 0.389- 1 1.10
32 0.227 0.577 0.354- 1 1.11
33 0.260 0.542 0.160- 17 0.99
34 0.266 0.372 0.349- 2 1.10
35 0.302 0.376 0.258- 2 1.10
36 0.244 0.379 0.240- 2 1.10
37 0.114 0.462 0.183- 3 1.10
38 0.125 0.438 0.295- 3 1.10
39 0.162 0.414 0.209- 3 1.10
40 0.177 0.584 0.114- 19 0.98
41 0.108 0.581 0.306- 20 0.98
42 0.379 0.559 0.277- 9 1.46
43 0.364 0.597 0.428- 9 1.49
44 0.477 0.436 0.408- 10 1.63
45 0.451 0.435 0.251- 10 1.48
46 0.346 0.370 0.453- 11 1.50
47 0.418 0.387 0.529- 11 1.49
48 0.317 0.476 0.565- 26 1.01
49 0.364 0.491 0.621- 26 1.02
50 0.485 0.558 0.314-
51 0.423 0.586 0.367- 27 1.11
52 0.640 0.642 0.552- 4 1.12
53 0.687 0.629 0.471- 4 1.09
54 0.609 0.623 0.304- 21 1.01
55 0.566 0.589 0.606- 5 1.12
56 0.573 0.524 0.507-
57 0.541 0.622 0.490- 5 1.27
58 0.591 0.827 0.450- 6 1.11
59 0.594 0.783 0.553- 6 1.11
60 0.559 0.754 0.466- 6 1.10
61 0.643 0.753 0.285- 23 0.97
62 0.687 0.805 0.497- 24 0.96
63 0.644 0.418 0.332- 14 1.52
64 0.673 0.403 0.485- 14 1.47
65 0.526 0.290 0.392- 15 1.49
66 0.559 0.365 0.281- 15 1.49
67 0.525 0.417 0.567- 16 1.51
68 0.545 0.297 0.567- 16 1.52
69 0.603 0.434 0.657- 29 1.01
70 0.625 0.357 0.655- 29 1.02
71 0.626 0.270 0.275- 30 1.02
72 0.611 0.220 0.360- 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)
0.218647320 0.526385550 0.330661140
0.270987380 0.395635250 0.284430070
0.140415360 0.454721420 0.232492340
0.652232230 0.643684110 0.480511110
0.570864410 0.589270880 0.531814610
0.591645630 0.776498820 0.479565430
0.272153380 0.488886080 0.289650620
0.172094350 0.534184070 0.250155150
0.362929460 0.539893480 0.365198530
0.440476450 0.466066360 0.338397210
0.377223180 0.419900040 0.493538390
0.615088580 0.580648500 0.446541920
0.640860850 0.727900810 0.433987180
0.633538670 0.421944140 0.431091240
0.567813330 0.322095620 0.360380790
0.562482090 0.367742740 0.557530000
0.284350980 0.517695310 0.189224990
0.311201710 0.512760640 0.360343280
0.196762760 0.562880710 0.157869650
0.136571210 0.593306110 0.280362790
0.592714840 0.587743600 0.338737810
0.627780400 0.500960400 0.456416490
0.637763690 0.714353920 0.323730550
0.686901530 0.772328830 0.450289680
0.393324900 0.471867820 0.405886230
0.348160060 0.458395850 0.578808550
0.432603360 0.566420860 0.299852870
0.586814460 0.370329110 0.445435730
0.598170480 0.386262340 0.637338230
0.601610700 0.257861220 0.318900660
0.207320420 0.497855110 0.389308780
0.227241780 0.577167990 0.354114100
0.259996150 0.542494070 0.159947570
0.265525970 0.371778110 0.349394990
0.302488690 0.375815250 0.257841260
0.244094010 0.379356290 0.239602290
0.113836820 0.461850900 0.182767200
0.124742710 0.438068290 0.295202060
0.162318610 0.414180210 0.209432240
0.177433150 0.584226210 0.113942390
0.107817560 0.580850220 0.306010050
0.379187670 0.558627220 0.276808500
0.363568200 0.597221840 0.428226780
0.477146240 0.436241980 0.407918350
0.450558730 0.434617390 0.251499730
0.346213120 0.369988800 0.452561600
0.418172830 0.387167840 0.529187350
0.317254790 0.475886240 0.565309900
0.364156230 0.490548860 0.620509350
0.485473970 0.557941190 0.313814270
0.423151240 0.585682990 0.366951860
0.640443590 0.641635400 0.551579690
0.686774650 0.628950860 0.471023700
0.608973710 0.623406880 0.303772020
0.566138950 0.589194550 0.605839460
0.572596380 0.524108500 0.506895630
0.541068480 0.621695980 0.490061310
0.590634790 0.827212930 0.450208280
0.593764670 0.782548510 0.552731740
0.558994440 0.753504580 0.465532780
0.642995090 0.752626340 0.285332070
0.686941050 0.804922350 0.496997740
0.643587570 0.418131190 0.331738380
0.672529190 0.402633550 0.484822350
0.525966330 0.290307930 0.392441720
0.559362800 0.364991640 0.280606350
0.524711960 0.416865790 0.566945950
0.545034900 0.296872170 0.566550400
0.603171520 0.434212580 0.656746580
0.624852770 0.357496440 0.655394970
0.626293990 0.270034330 0.275491240
0.610958480 0.219758950 0.359601420
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)
0.21864732 0.52638555 0.33066114
0.27098738 0.39563525 0.28443007
0.14041536 0.45472142 0.23249234
0.65223223 0.64368411 0.48051111
0.57086441 0.58927088 0.53181461
0.59164563 0.77649882 0.47956543
0.27215338 0.48888608 0.28965062
0.17209435 0.53418407 0.25015515
0.36292946 0.53989348 0.36519853
0.44047645 0.46606636 0.33839721
0.37722318 0.41990004 0.49353839
0.61508858 0.58064850 0.44654192
0.64086085 0.72790081 0.43398718
0.63353867 0.42194414 0.43109124
0.56781333 0.32209562 0.36038079
0.56248209 0.36774274 0.55753000
0.28435098 0.51769531 0.18922499
0.31120171 0.51276064 0.36034328
0.19676276 0.56288071 0.15786965
0.13657121 0.59330611 0.28036279
0.59271484 0.58774360 0.33873781
0.62778040 0.50096040 0.45641649
0.63776369 0.71435392 0.32373055
0.68690153 0.77232883 0.45028968
0.39332490 0.47186782 0.40588623
0.34816006 0.45839585 0.57880855
0.43260336 0.56642086 0.29985287
0.58681446 0.37032911 0.44543573
0.59817048 0.38626234 0.63733823
0.60161070 0.25786122 0.31890066
0.20732042 0.49785511 0.38930878
0.22724178 0.57716799 0.35411410
0.25999615 0.54249407 0.15994757
0.26552597 0.37177811 0.34939499
0.30248869 0.37581525 0.25784126
0.24409401 0.37935629 0.23960229
0.11383682 0.46185090 0.18276720
0.12474271 0.43806829 0.29520206
0.16231861 0.41418021 0.20943224
0.17743315 0.58422621 0.11394239
0.10781756 0.58085022 0.30601005
0.37918767 0.55862722 0.27680850
0.36356820 0.59722184 0.42822678
0.47714624 0.43624198 0.40791835
0.45055873 0.43461739 0.25149973
0.34621312 0.36998880 0.45256160
0.41817283 0.38716784 0.52918735
0.31725479 0.47588624 0.56530990
0.36415623 0.49054886 0.62050935
0.48547397 0.55794119 0.31381427
0.42315124 0.58568299 0.36695186
0.64044359 0.64163540 0.55157969
0.68677465 0.62895086 0.47102370
0.60897371 0.62340688 0.30377202
0.56613895 0.58919455 0.60583946
0.57259638 0.52410850 0.50689563
0.54106848 0.62169598 0.49006131
0.59063479 0.82721293 0.45020828
0.59376467 0.78254851 0.55273174
0.55899444 0.75350458 0.46553278
0.64299509 0.75262634 0.28533207
0.68694105 0.80492235 0.49699774
0.64358757 0.41813119 0.33173838
0.67252919 0.40263355 0.48482235
0.52596633 0.29030793 0.39244172
0.55936280 0.36499164 0.28060635
0.52471196 0.41686579 0.56694595
0.54503490 0.29687217 0.56655040
0.60317152 0.43421258 0.65674658
0.62485277 0.35749644 0.65539497
0.62629399 0.27003433 0.27549124
0.61095848 0.21975895 0.35960142
position of ions in cartesian coordinates (Angst):
6.55941960 10.52771100 4.95991710
8.12962140 7.91270500 4.26645105
4.21246080 9.09442840 3.48738510
19.56696690 12.87368220 7.20766665
17.12593230 11.78541760 7.97721915
17.74936890 15.52997640 7.19348145
8.16460140 9.77772160 4.34475930
5.16283050 10.68368140 3.75232725
10.88788380 10.79786960 5.47797795
13.21429350 9.32132720 5.07595815
11.31669540 8.39800080 7.40307585
18.45265740 11.61297000 6.69812880
19.22582550 14.55801620 6.50980770
19.00616010 8.43888280 6.46636860
17.03439990 6.44191240 5.40571185
16.87446270 7.35485480 8.36295000
8.53052940 10.35390620 2.83837485
9.33605130 10.25521280 5.40514920
5.90288280 11.25761420 2.36804475
4.09713630 11.86612220 4.20544185
17.78144520 11.75487200 5.08106715
18.83341200 10.01920800 6.84624735
19.13291070 14.28707840 4.85595825
20.60704590 15.44657660 6.75434520
11.79974700 9.43735640 6.08829345
10.44480180 9.16791700 8.68212825
12.97810080 11.32841720 4.49779305
17.60443380 7.40658220 6.68153595
17.94511440 7.72524680 9.56007345
18.04832100 5.15722440 4.78350990
6.21961260 9.95710220 5.83963170
6.81725340 11.54335980 5.31171150
7.79988450 10.84988140 2.39921355
7.96577910 7.43556220 5.24092485
9.07466070 7.51630500 3.86761890
7.32282030 7.58712580 3.59403435
3.41510460 9.23701800 2.74150800
3.74228130 8.76136580 4.42803090
4.86955830 8.28360420 3.14148360
5.32299450 11.68452420 1.70913585
3.23452680 11.61700440 4.59015075
11.37563010 11.17254440 4.15212750
10.90704600 11.94443680 6.42340170
14.31438720 8.72483960 6.11877525
13.51676190 8.69234780 3.77249595
10.38639360 7.39977600 6.78842400
12.54518490 7.74335680 7.93781025
9.51764370 9.51772480 8.47964850
10.92468690 9.81097720 9.30764025
14.56421910 11.15882380 4.70721405
12.69453720 11.71365980 5.50427790
19.21330770 12.83270800 8.27369535
20.60323950 12.57901720 7.06535550
18.26921130 12.46813760 4.55658030
16.98416850 11.78389100 9.08759190
17.17789140 10.48217000 7.60343445
16.23205440 12.43391960 7.35091965
17.71904370 16.54425860 6.75312420
17.81294010 15.65097020 8.29097610
16.76983320 15.07009160 6.98299170
19.28985270 15.05252680 4.27998105
20.60823150 16.09844700 7.45496610
19.30762710 8.36262380 4.97607570
20.17587570 8.05267100 7.27233525
15.77898990 5.80615860 5.88662580
16.78088400 7.29983280 4.20909525
15.74135880 8.33731580 8.50418925
16.35104700 5.93744340 8.49825600
18.09514560 8.68425160 9.85119870
18.74558310 7.14992880 9.83092455
18.78881970 5.40068660 4.13236860
18.32875440 4.39517900 5.39402130
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2388
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) : 0.1433164E+04 (-0.4413305E+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 = 14729.39773363
-Hartree energ DENC = -20269.11942310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.19334542
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03433737
eigenvalues EBANDS = -1096.19180085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1433.16414465 eV
energy without entropy = 1433.12980729 energy(sigma->0) = 1433.15269886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1196478E+04 (-0.1124195E+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 = 14729.39773363
-Hartree energ DENC = -20269.11942310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.19334542
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02456649
eigenvalues EBANDS = -2292.65986490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.68630972 eV
energy without entropy = 236.66174323 energy(sigma->0) = 236.67812089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5884109E+03 (-0.5839619E+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 = 14729.39773363
-Hartree energ DENC = -20269.11942310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.19334542
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2881.05782232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.72461837 eV
energy without entropy = -351.73621419 energy(sigma->0) = -351.72848365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7113548E+02 (-0.7070955E+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 = 14729.39773363
-Hartree energ DENC = -20269.11942310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.19334542
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2952.19330343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.86009949 eV
energy without entropy = -422.87169530 energy(sigma->0) = -422.86396476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1766316E+01 (-0.1761503E+01)
number of electron 183.9999976 magnetization
augmentation part 8.1206613 magnetization
Broyden mixing:
rms(total) = 0.41968E+01 rms(broyden)= 0.41944E+01
rms(prec ) = 0.43553E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -20269.11942310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.19334542
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2953.95961902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.62641508 eV
energy without entropy = -424.63801089 energy(sigma->0) = -424.63028035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4389735E+02 (-0.1478899E+02)
number of electron 183.9999985 magnetization
augmentation part 6.1841872 magnetization
Broyden mixing:
rms(total) = 0.20624E+01 rms(broyden)= 0.20615E+01
rms(prec ) = 0.20997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
1.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -20688.93014435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.71871764
PAW double counting = 10020.93741407 -9875.24858049
entropy T*S EENTRO = 0.01553698
eigenvalues EBANDS = -2509.86145206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.72906898 eV
energy without entropy = -380.74460596 energy(sigma->0) = -380.73424798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3307992E+01 (-0.1179657E+01)
number of electron 183.9999987 magnetization
augmentation part 5.9533607 magnetization
Broyden mixing:
rms(total) = 0.10279E+01 rms(broyden)= 0.10277E+01
rms(prec ) = 0.10538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.2642 1.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -20816.35144248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.96523525
PAW double counting = 14626.91588998 -14481.76562406
entropy T*S EENTRO = 0.02918800
eigenvalues EBANDS = -2385.85376307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.42107715 eV
energy without entropy = -377.45026515 energy(sigma->0) = -377.43080648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1419673E+01 (-0.2601194E+00)
number of electron 183.9999986 magnetization
augmentation part 6.0170541 magnetization
Broyden mixing:
rms(total) = 0.43680E+00 rms(broyden)= 0.43675E+00
rms(prec ) = 0.45523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
2.2565 1.0573 1.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -20893.54270110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.02362130
PAW double counting = 16854.12302155 -16709.17145189
entropy T*S EENTRO = 0.01205223
eigenvalues EBANDS = -2311.08538514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.00140382 eV
energy without entropy = -376.01345605 energy(sigma->0) = -376.00542123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5547240E+00 (-0.7063768E-01)
number of electron 183.9999986 magnetization
augmentation part 6.0077245 magnetization
Broyden mixing:
rms(total) = 0.97343E-01 rms(broyden)= 0.97279E-01
rms(prec ) = 0.11770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
2.2844 1.0362 1.0362 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -20974.09855911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.95782151
PAW double counting = 18499.42485068 -18354.70339601
entropy T*S EENTRO = 0.01286607
eigenvalues EBANDS = -2233.67970218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.44667981 eV
energy without entropy = -375.45954588 energy(sigma->0) = -375.45096850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.6359460E-01 (-0.1155401E-01)
number of electron 183.9999986 magnetization
augmentation part 5.9913356 magnetization
Broyden mixing:
rms(total) = 0.68927E-01 rms(broyden)= 0.68907E-01
rms(prec ) = 0.85793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
2.2293 1.4977 1.0825 1.0825 0.8764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -20997.53537252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.59738190
PAW double counting = 18576.38574486 -18431.64236548
entropy T*S EENTRO = 0.01449328
eigenvalues EBANDS = -2210.84240649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38308521 eV
energy without entropy = -375.39757850 energy(sigma->0) = -375.38791631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3162942E-01 (-0.2326840E-02)
number of electron 183.9999986 magnetization
augmentation part 5.9890349 magnetization
Broyden mixing:
rms(total) = 0.39770E-01 rms(broyden)= 0.39763E-01
rms(prec ) = 0.56676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
2.2413 2.2413 0.9342 0.9342 1.0860 1.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21015.63009926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.89781554
PAW double counting = 18565.59004043 -18420.77952582
entropy T*S EENTRO = 0.01416415
eigenvalues EBANDS = -2193.08329006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.35145579 eV
energy without entropy = -375.36561994 energy(sigma->0) = -375.35617718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2160945E-01 (-0.1317542E-02)
number of electron 183.9999986 magnetization
augmentation part 5.9877606 magnetization
Broyden mixing:
rms(total) = 0.21384E-01 rms(broyden)= 0.21380E-01
rms(prec ) = 0.35872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
2.8957 2.5110 0.9484 1.0998 1.0998 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21036.78179348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.25237055
PAW double counting = 18550.82169112 -18405.96463915
entropy T*S EENTRO = 0.01493430
eigenvalues EBANDS = -2172.31184891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.32984634 eV
energy without entropy = -375.34478064 energy(sigma->0) = -375.33482444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3332473E-02 (-0.1720580E-02)
number of electron 183.9999986 magnetization
augmentation part 5.9851238 magnetization
Broyden mixing:
rms(total) = 0.14297E-01 rms(broyden)= 0.14290E-01
rms(prec ) = 0.22856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
3.2164 2.5009 1.2739 1.2739 1.0471 1.0471 0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21057.67097998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.53391427
PAW double counting = 18522.30845072 -18377.41796394
entropy T*S EENTRO = 0.01558312
eigenvalues EBANDS = -2151.73495729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.32651387 eV
energy without entropy = -375.34209699 energy(sigma->0) = -375.33170824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1245916E-01 (-0.8051289E-03)
number of electron 183.9999986 magnetization
augmentation part 5.9846505 magnetization
Broyden mixing:
rms(total) = 0.96949E-02 rms(broyden)= 0.96875E-02
rms(prec ) = 0.14883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
4.0206 2.4636 1.9629 1.0719 1.0719 1.1847 1.1847 0.9343 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21069.82068971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.62417695
PAW double counting = 18501.92181451 -18357.02114688
entropy T*S EENTRO = 0.01545277
eigenvalues EBANDS = -2139.69801989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.33897302 eV
energy without entropy = -375.35442580 energy(sigma->0) = -375.34412395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1170535E-01 (-0.3386019E-03)
number of electron 183.9999986 magnetization
augmentation part 5.9839598 magnetization
Broyden mixing:
rms(total) = 0.55513E-02 rms(broyden)= 0.55478E-02
rms(prec ) = 0.83257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7421
5.1999 2.5225 2.4038 1.1221 1.1221 1.0833 1.0833 0.9059 0.9892 0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21079.99218286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69741767
PAW double counting = 18493.13169446 -18348.22618328
entropy T*S EENTRO = 0.01506732
eigenvalues EBANDS = -2129.61593092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.35067837 eV
energy without entropy = -375.36574570 energy(sigma->0) = -375.35570082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8123243E-02 (-0.1476515E-03)
number of electron 183.9999986 magnetization
augmentation part 5.9836967 magnetization
Broyden mixing:
rms(total) = 0.45368E-02 rms(broyden)= 0.45350E-02
rms(prec ) = 0.60641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
5.5160 2.6563 2.4173 1.2468 1.2468 1.0288 1.0288 1.1164 0.9175 0.9175
0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21084.50480958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.71801270
PAW double counting = 18492.76933309 -18347.86197744
entropy T*S EENTRO = 0.01452755
eigenvalues EBANDS = -2125.13332717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.35880162 eV
energy without entropy = -375.37332917 energy(sigma->0) = -375.36364414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7883309E-02 (-0.5049819E-04)
number of electron 183.9999987 magnetization
augmentation part 5.9839030 magnetization
Broyden mixing:
rms(total) = 0.32982E-02 rms(broyden)= 0.32971E-02
rms(prec ) = 0.44341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7911
5.9788 3.0415 2.4082 1.7941 1.3349 1.0302 1.0302 1.0196 1.0196 0.9284
0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21085.79981665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.70843487
PAW double counting = 18498.59720716 -18353.68922673
entropy T*S EENTRO = 0.01406758
eigenvalues EBANDS = -2123.83679038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.36668493 eV
energy without entropy = -375.38075251 energy(sigma->0) = -375.37137412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8175459E-02 (-0.5550343E-04)
number of electron 183.9999987 magnetization
augmentation part 5.9835735 magnetization
Broyden mixing:
rms(total) = 0.17943E-02 rms(broyden)= 0.17935E-02
rms(prec ) = 0.25502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8517
6.8840 3.3297 2.3185 2.3185 1.2331 1.2331 0.8607 0.9532 0.9532 1.0066
1.0066 0.9871 0.9871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21087.24159348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.70258374
PAW double counting = 18506.38692909 -18361.47870564
entropy T*S EENTRO = 0.01355543
eigenvalues EBANDS = -2122.39706876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.37486039 eV
energy without entropy = -375.38841582 energy(sigma->0) = -375.37937886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3320346E-02 (-0.1856823E-04)
number of electron 183.9999987 magnetization
augmentation part 5.9834847 magnetization
Broyden mixing:
rms(total) = 0.14471E-02 rms(broyden)= 0.14464E-02
rms(prec ) = 0.19308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
7.0715 3.5383 2.3465 2.3465 1.4237 1.4237 1.0188 1.0188 1.0506 1.0506
0.9057 0.9057 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21087.84043276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69758280
PAW double counting = 18506.63385993 -18361.72467775
entropy T*S EENTRO = 0.01329161
eigenvalues EBANDS = -2121.79724379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.37818073 eV
energy without entropy = -375.39147234 energy(sigma->0) = -375.38261127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2157567E-02 (-0.1002370E-04)
number of electron 183.9999987 magnetization
augmentation part 5.9834486 magnetization
Broyden mixing:
rms(total) = 0.93664E-03 rms(broyden)= 0.93608E-03
rms(prec ) = 0.12952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
7.5803 4.2352 2.4431 2.4431 1.5457 1.3258 1.3258 0.9391 0.9391 1.0367
1.0367 1.0144 1.0144 0.8410 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21088.09293357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69423722
PAW double counting = 18505.46614913 -18360.55712200
entropy T*S EENTRO = 0.01310825
eigenvalues EBANDS = -2121.54321655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38033830 eV
energy without entropy = -375.39344655 energy(sigma->0) = -375.38470772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1269678E-02 (-0.6217945E-05)
number of electron 183.9999987 magnetization
augmentation part 5.9833680 magnetization
Broyden mixing:
rms(total) = 0.71135E-03 rms(broyden)= 0.71109E-03
rms(prec ) = 0.94086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
7.8837 4.6458 2.5485 2.5485 1.6161 1.6161 0.9800 0.9800 1.0572 1.0572
1.0837 1.0837 1.0402 0.8520 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21088.34105057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69358249
PAW double counting = 18506.10062210 -18361.19189864
entropy T*S EENTRO = 0.01293531
eigenvalues EBANDS = -2121.29523789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38160798 eV
energy without entropy = -375.39454329 energy(sigma->0) = -375.38591975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5525596E-03 (-0.3222837E-05)
number of electron 183.9999987 magnetization
augmentation part 5.9834341 magnetization
Broyden mixing:
rms(total) = 0.44932E-03 rms(broyden)= 0.44891E-03
rms(prec ) = 0.62691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9591
8.2304 5.1824 2.6231 2.6231 1.9650 1.3377 1.3377 1.1770 1.1770 0.9790
0.9790 1.0011 1.0011 0.8993 0.8993 0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21088.41574441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69200482
PAW double counting = 18505.17242029 -18360.26340266
entropy T*S EENTRO = 0.01282239
eigenvalues EBANDS = -2121.21970019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38216054 eV
energy without entropy = -375.39498293 energy(sigma->0) = -375.38643467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2932319E-03 (-0.1204243E-05)
number of electron 183.9999987 magnetization
augmentation part 5.9833902 magnetization
Broyden mixing:
rms(total) = 0.32062E-03 rms(broyden)= 0.32039E-03
rms(prec ) = 0.44413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9509
8.4249 5.4554 2.7393 2.5868 2.0424 1.4610 1.4610 1.0604 1.0604 1.0665
1.0665 1.1517 0.9228 0.9228 0.9005 0.9005 0.9470 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21088.47445506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69180223
PAW double counting = 18504.93533143 -18360.02639395
entropy T*S EENTRO = 0.01274460
eigenvalues EBANDS = -2121.16092226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38245377 eV
energy without entropy = -375.39519837 energy(sigma->0) = -375.38670197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1073681E-03 (-0.5930445E-06)
number of electron 183.9999987 magnetization
augmentation part 5.9833823 magnetization
Broyden mixing:
rms(total) = 0.23788E-03 rms(broyden)= 0.23777E-03
rms(prec ) = 0.33529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9605
8.6085 5.7393 3.0349 2.4180 2.4180 1.5090 1.5090 1.1813 1.1813 0.9799
0.9799 1.2002 0.9429 0.9429 0.9682 0.9682 0.8999 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21088.51206814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69184989
PAW double counting = 18504.97402255 -18360.06508469
entropy T*S EENTRO = 0.01269997
eigenvalues EBANDS = -2121.12341994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38256114 eV
energy without entropy = -375.39526111 energy(sigma->0) = -375.38679446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9177670E-04 (-0.5052422E-06)
number of electron 183.9999987 magnetization
augmentation part 5.9833745 magnetization
Broyden mixing:
rms(total) = 0.16341E-03 rms(broyden)= 0.16326E-03
rms(prec ) = 0.22453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9982
8.8179 6.2421 3.6307 2.4254 2.4254 1.5318 1.5318 1.3911 1.1016 1.1016
1.0304 1.0304 1.2048 0.9337 0.9337 0.9959 0.9959 0.8613 0.8891 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21088.55397345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69215803
PAW double counting = 18504.92029799 -18360.01138411
entropy T*S EENTRO = 0.01265151
eigenvalues EBANDS = -2121.08184210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38265291 eV
energy without entropy = -375.39530443 energy(sigma->0) = -375.38687008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3497519E-04 (-0.3785413E-06)
number of electron 183.9999987 magnetization
augmentation part 5.9833640 magnetization
Broyden mixing:
rms(total) = 0.17284E-03 rms(broyden)= 0.17277E-03
rms(prec ) = 0.20338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0082
8.8910 6.6977 4.0186 2.4987 2.4987 1.7123 1.4854 1.4854 1.1351 1.1351
0.9681 0.9681 1.2093 0.9847 0.9847 1.0958 0.9342 0.8845 0.8845 0.8506
0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21088.57445868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69223296
PAW double counting = 18504.83343474 -18359.92445452
entropy T*S EENTRO = 0.01262116
eigenvalues EBANDS = -2121.06150277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38268789 eV
energy without entropy = -375.39530905 energy(sigma->0) = -375.38689494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1801732E-04 (-0.1780405E-06)
number of electron 183.9999987 magnetization
augmentation part 5.9833580 magnetization
Broyden mixing:
rms(total) = 0.89714E-04 rms(broyden)= 0.89663E-04
rms(prec ) = 0.11432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0543
9.1236 7.1252 4.4484 2.7465 2.5141 1.9786 1.2634 1.2634 1.3753 1.3753
1.3287 0.9884 0.9884 1.1088 1.1088 0.9348 0.9348 0.9700 0.9700 0.8819
0.8827 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21088.58294182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69222011
PAW double counting = 18504.90628290 -18359.99724234
entropy T*S EENTRO = 0.01260305
eigenvalues EBANDS = -2121.05306704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38270591 eV
energy without entropy = -375.39530896 energy(sigma->0) = -375.38690692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1419387E-04 (-0.1438671E-06)
number of electron 183.9999987 magnetization
augmentation part 5.9833672 magnetization
Broyden mixing:
rms(total) = 0.63625E-04 rms(broyden)= 0.63560E-04
rms(prec ) = 0.77905E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0825
9.3678 7.3963 4.8572 2.9518 2.5609 2.1318 1.5362 1.5362 1.2272 1.2272
1.5516 0.9791 0.9791 1.1302 1.1302 0.9317 0.9317 0.9850 0.9850 0.8763
0.8763 0.9198 0.8291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21088.58748746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69205522
PAW double counting = 18504.99006349 -18360.08096963
entropy T*S EENTRO = 0.01258863
eigenvalues EBANDS = -2121.04840958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38272010 eV
energy without entropy = -375.39530873 energy(sigma->0) = -375.38691631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9886731E-05 (-0.7311980E-07)
number of electron 183.9999987 magnetization
augmentation part 5.9833672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14729.39773363
-Hartree energ DENC = -21088.59208031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69207956
PAW double counting = 18505.01809054 -18360.10900051
entropy T*S EENTRO = 0.01258039
eigenvalues EBANDS = -2121.04383889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38272999 eV
energy without entropy = -375.39531038 energy(sigma->0) = -375.38692345
--------------------------------------------------------------------------------------------------------
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 -57.4836 2 -57.3725 3 -57.9568 4 -57.6835 5 -57.7371
6 -58.0555 7 -92.9558 8 -93.4253 9 -93.0621 10 -93.5889
11 -92.8828 12 -93.3454 13 -93.6634 14 -93.2761 15 -92.6625
16 -93.0865 17 -79.2905 18 -79.5576 19 -80.4236 20 -80.1957
21 -79.2674 22 -80.0756 23 -80.4233 24 -80.2064 25 -72.0974
26 -72.3919 27 -72.8358 28 -72.0487 29 -72.8246 30 -72.1553
31 -41.6558 32 -41.5449 33 -43.2917 34 -41.1823 35 -41.1555
36 -41.2468 37 -41.7650 38 -41.7947 39 -41.7206 40 -44.6723
41 -44.5688 42 -40.4267 43 -40.0599 44 -39.4991 45 -40.5412
46 -39.6639 47 -40.0105 48 -43.1203 49 -43.0682 50 -40.0409
51 -42.4796 52 -41.8462 53 -41.9155 54 -43.0234 55 -41.4467
56 -40.7307 57 -40.3648 58 -41.7677 59 -41.7744 60 -41.6597
61 -44.7403 62 -44.8179 63 -39.7199 64 -40.0837 65 -39.7509
66 -39.5887 67 -39.9064 68 -39.8812 69 -43.5439 70 -43.4643
71 -42.8923 72 -42.9106
E-fermi : -4.7879 XC(G=0): -1.0325 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.9739 2.00000
3 -24.4836 2.00000
4 -24.3947 2.00000
5 -24.2923 2.00000
6 -23.9496 2.00000
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19 -16.2453 2.00000
20 -15.7619 2.00000
21 -13.7365 2.00000
22 -13.5774 2.00000
23 -13.4871 2.00000
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25 -12.9982 2.00000
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27 -12.4858 2.00000
28 -12.4640 2.00000
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89 -5.5234 2.00000
90 -5.3321 2.00082
91 -5.3022 2.00167
92 -4.9552 1.99751
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97 -0.4325 -0.00000
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107 0.3763 -0.00000
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109 0.4427 -0.00000
110 0.4509 -0.00000
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113 0.6500 0.00000
114 0.6781 0.00000
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116 0.7067 0.00000
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120 0.8247 0.00000
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122 0.8852 0.00000
123 0.9015 0.00000
124 0.9126 0.00000
125 0.9777 0.00000
126 1.0084 0.00000
127 1.0472 0.00000
128 1.0638 0.00000
129 1.0853 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.989 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.311 0.002 -0.003 8.435 -0.003 0.005
0.003 0.004 0.002 -4.308 0.001 -0.003 8.430 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423
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-0.010 -0.014 -0.003 8.430 -0.002 0.005 -18.630 0.003
0.003 0.004 0.005 -0.002 8.423 -0.010 0.003 -18.616
total augmentation occupancy for first ion, spin component: 1
7.321 -3.112 0.090 0.193 -0.025 0.013 0.030 -0.004
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0.090 -0.068 1.592 -0.003 -0.007 0.138 -0.003 0.006
0.193 -0.154 -0.003 1.592 0.006 -0.003 0.132 -0.001
-0.025 0.025 -0.007 0.006 1.617 0.006 -0.001 0.126
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0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4490.15793 4335.89880 5903.32871 551.69485 -521.22123 1125.38041
Hartree 6496.06468 6473.97015 8118.55445 518.82234 -459.61466 1118.95209
E(xc) -720.43337 -721.24675 -721.18695 -0.06876 -0.52695 -0.37545
Local -12968.35951-12807.02966-15995.23300 -1074.80458 961.89952 -2245.97052
n-local -56.42595 -55.79846 -52.48623 -1.86118 4.41398 0.92367
augment 9.93090 10.14148 9.12503 -0.09590 1.10606 -0.31023
Kinetic 2731.70803 2733.31651 2705.39274 16.30970 16.70522 1.88220
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5945483 -17.9851920 -19.7425127 9.9964620 2.7619433 0.4821755
in kB -0.8179201 -3.2017185 -3.5145563 1.7795672 0.4916803 0.0858367
external PRESSURE = -2.5113983 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55942 10.52771 4.95992 0.020809 -0.070283 0.015326
8.12962 7.91270 4.26645 -0.032282 -0.037399 0.036368
4.21246 9.09443 3.48739 0.009127 0.002123 -0.024295
19.56697 12.87368 7.20767 0.933548 0.796859 0.722536
17.12593 11.78542 7.97722 -2.904909 -2.051305 -2.835520
17.74937 15.52998 7.19348 0.042559 -0.119935 -0.019472
8.16460 9.77772 4.34476 0.123071 0.003680 -0.039862
5.16283 10.68368 3.75233 0.103058 -0.107331 0.186504
10.88788 10.79787 5.47798 -1.606884 -0.849259 0.760825
13.21429 9.32133 5.07596 1.204911 2.475045 1.455535
11.31670 8.39800 7.40308 -0.433816 -0.247934 -0.235014
18.45266 11.61297 6.69813 -2.567703 -0.617402 -1.729371
19.22583 14.55802 6.50981 0.150680 0.213652 -0.098696
19.00616 8.43888 6.46637 -0.116674 -0.342526 -1.134523
17.03440 6.44191 5.40571 -0.250283 -0.797895 -1.314002
16.87446 7.35485 8.36295 -1.394792 -0.878967 -2.470895
8.53053 10.35391 2.83837 -0.197008 0.221690 -0.157267
9.33605 10.25521 5.40515 -0.493221 0.048645 0.070768
5.90288 11.25761 2.36804 -0.253182 0.108173 -0.317521
4.09714 11.86612 4.20544 -0.621815 0.230769 0.195877
17.78145 11.75487 5.08107 1.506150 0.670609 1.276233
18.83341 10.01921 6.84625 0.750983 0.056383 0.016173
19.13291 14.28708 4.85596 0.003898 0.140086 0.185717
20.60705 15.44658 6.75435 0.104186 -0.080075 -0.486473
11.79975 9.43736 6.08829 0.351691 -0.224615 -0.594348
10.44480 9.16792 8.68213 0.424690 -0.085300 -0.069212
12.97810 11.32842 4.49779 4.480544 -2.572071 2.093211
17.60443 7.40658 6.68154 0.480514 1.179065 2.275188
17.94511 7.72525 9.56007 1.684425 0.302286 1.571742
18.04832 5.15722 4.78351 -0.373909 0.407266 0.260286
6.21961 9.95710 5.83963 -0.022238 0.023155 0.058223
6.81725 11.54336 5.31171 -0.067116 -0.034009 -0.005456
7.79988 10.84988 2.39921 0.210526 -0.193383 0.162570
7.96578 7.43556 5.24092 -0.024556 0.022527 0.120827
9.07466 7.51631 3.86762 0.026408 0.047021 -0.054170
7.32282 7.58713 3.59403 -0.017680 -0.053214 -0.061905
3.41510 9.23702 2.74151 0.004838 -0.057931 -0.009763
3.74228 8.76137 4.42803 0.018643 0.011854 -0.044950
4.86956 8.28360 3.14148 -0.018576 -0.023508 -0.032947
5.32299 11.68452 1.70914 0.182837 -0.099611 0.145476
3.23453 11.61700 4.59015 0.383310 0.063156 -0.179927
11.37563 11.17254 4.15213 -0.787138 0.361655 -0.823084
10.90705 11.94444 6.42340 -0.015937 0.072619 0.182167
14.31439 8.72484 6.11878 -0.869170 0.699747 -1.190600
13.51676 8.69235 3.77250 -0.462424 -0.229907 -0.235240
10.38639 7.39978 6.78842 0.007059 -0.099211 0.261676
12.54518 7.74336 7.93781 -0.002836 0.064405 0.033810
9.51764 9.51772 8.47965 -0.318735 0.062325 -0.064988
10.92469 9.81098 9.30764 0.054397 -0.008696 0.053415
14.56422 11.15882 4.70721 -2.839899 0.640056 -0.087451
12.69454 11.71366 5.50428 1.477339 -0.160047 -1.613778
19.21331 12.83271 8.27370 1.006657 0.329678 -0.471382
20.60324 12.57902 7.06536 0.624643 0.369906 0.142993
18.26921 12.46814 4.55658 -0.730713 -0.774329 0.834831
16.98417 11.78389 9.08759 0.496274 0.215437 -0.909144
17.17789 10.48217 7.60343 -2.041130 3.067883 1.499492
16.23205 12.43392 7.35092 1.836291 -2.109139 1.923118
17.71904 16.54426 6.75312 0.102750 -0.136629 0.019403
17.81294 15.65097 8.29098 0.066762 -0.040680 -0.133835
16.76983 15.07009 6.98299 0.144348 -0.097052 -0.039547
19.28985 15.05253 4.27998 -0.016942 0.004107 -0.025147
20.60823 16.09845 7.45497 0.008223 0.471007 0.426099
19.30763 8.36262 4.97608 0.032602 -0.096187 0.421237
20.17588 8.05267 7.27234 0.186517 -0.334240 0.180969
15.77899 5.80616 5.88663 -0.064192 -0.054081 0.063127
16.78088 7.29983 4.20910 -0.004661 -0.037892 0.009901
15.74136 8.33732 8.50419 0.240028 -0.137869 -0.133570
16.35105 5.93744 8.49826 0.179297 0.369170 0.033342
18.09515 8.68425 9.85120 -0.053787 0.146370 0.094929
18.74558 7.14993 9.83092 -0.229121 0.067675 -0.122512
18.78882 5.40069 4.13237 0.093492 -0.021147 -0.033063
18.32875 4.39518 5.39402 0.075244 -0.085026 0.009037
-----------------------------------------------------------------------------------
total drift: -0.009194 -0.009830 0.012200
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -375.3827299862 eV
energy without entropy= -375.3953103799 energy(sigma->0) = -375.38692345
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.498 0.013 2.184
2 0.673 1.507 0.017 2.197
3 0.672 1.504 0.017 2.193
4 0.681 1.529 0.014 2.224
5 0.665 1.374 0.011 2.050
6 0.670 1.492 0.017 2.178
7 0.668 0.965 0.336 1.969
8 0.674 0.969 0.327 1.969
9 0.685 0.979 0.288 1.952
10 0.682 0.868 0.171 1.721
11 0.680 0.984 0.234 1.898
12 0.666 0.957 0.343 1.966
13 0.670 0.952 0.316 1.938
14 0.672 0.960 0.274 1.906
15 0.680 0.994 0.248 1.922
16 0.681 0.981 0.239 1.901
17 1.243 2.947 0.010 4.201
18 1.238 2.974 0.005 4.216
19 1.243 2.949 0.010 4.202
20 1.244 2.947 0.010 4.201
21 1.250 2.884 0.009 4.143
22 1.236 2.988 0.005 4.228
23 1.244 2.946 0.010 4.200
24 1.245 2.955 0.011 4.211
25 0.979 2.195 0.007 3.180
26 0.965 2.233 0.014 3.212
27 1.089 1.823 0.011 2.924
28 0.976 2.184 0.006 3.165
29 0.963 2.270 0.014 3.247
30 0.966 2.224 0.014 3.203
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.164
40 0.153 0.006 0.000 0.159
41 0.152 0.006 0.000 0.158
42 0.150 0.001 0.000 0.152
43 0.153 0.001 0.000 0.154
44 0.137 0.000 0.000 0.137
45 0.150 0.001 0.000 0.150
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.151
48 0.162 0.004 0.000 0.167
49 0.161 0.004 0.000 0.165
50 0.106 0.000 0.000 0.107
51 0.146 0.003 0.000 0.149
52 0.154 0.002 0.000 0.156
53 0.161 0.002 0.000 0.164
54 0.142 0.005 0.000 0.147
55 0.154 0.002 0.000 0.156
56 0.127 0.001 0.000 0.128
57 0.133 0.001 0.000 0.135
58 0.160 0.002 0.000 0.162
59 0.160 0.002 0.000 0.163
60 0.160 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.159 0.006 0.000 0.165
63 0.149 0.001 0.000 0.150
64 0.155 0.001 0.000 0.155
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.149 0.001 0.000 0.150
68 0.149 0.001 0.000 0.149
69 0.161 0.004 0.000 0.165
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.09 55.13 3.01 91.23
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 655.178
User time (sec): 586.187
System time (sec): 68.991
Elapsed time (sec): 656.972
Maximum memory used (kb): 1290696.
Average memory used (kb): N/A
Minor page faults: 366791
Major page faults: 0
Voluntary context switches: 12871