./iterations/neb0_image02_iter2_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 23:33:03
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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.356 0.440 0.559- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.631 0.641 0.349- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.599 0.547 0.502- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.422 0.562 0.409- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.231 0.528 0.559- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.649 0.350 0.315- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.350 0.582 0.600- 33 0.98 7 1.66
18 0.282 0.523 0.517- 9 1.64 7 1.65
19 0.435 0.597 0.508- 40 0.97 8 1.69
20 0.435 0.614 0.326- 41 0.98 8 1.66
21 0.537 0.614 0.381- 54 0.99 12 1.67
22 0.589 0.514 0.320- 12 1.64 14 1.64
23 0.570 0.745 0.374- 61 0.97 13 1.68
24 0.653 0.779 0.316- 62 0.97 13 1.66
25 0.212 0.449 0.593- 9 1.75 10 1.75 11 1.76
26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72
27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73
28 0.595 0.376 0.290- 14 1.73 16 1.75 15 1.76
29 0.690 0.396 0.264- 69 1.02 70 1.02 16 1.72
30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72
31 0.350 0.516 0.361- 1 1.10
32 0.344 0.600 0.397- 1 1.10
33 0.380 0.600 0.591- 17 0.98
34 0.347 0.401 0.510- 2 1.10
35 0.340 0.426 0.623- 2 1.10
36 0.392 0.438 0.569- 2 1.10
37 0.489 0.492 0.391- 3 1.10
38 0.443 0.458 0.332- 3 1.10
39 0.447 0.447 0.449- 3 1.10
40 0.465 0.612 0.514- 19 0.97
41 0.467 0.617 0.315- 20 0.98
42 0.230 0.572 0.639- 9 1.49
43 0.202 0.556 0.487- 9 1.49
44 0.182 0.368 0.715- 10 1.49
45 0.221 0.470 0.766- 10 1.49
46 0.255 0.345 0.524- 11 1.49
47 0.175 0.337 0.544- 11 1.49
48 0.233 0.418 0.371- 26 1.02
49 0.178 0.426 0.385- 26 1.02
50 0.138 0.530 0.735- 27 1.02
51 0.111 0.466 0.687- 27 1.02
52 0.664 0.623 0.368- 4 1.10
53 0.630 0.642 0.276- 4 1.11
54 0.540 0.663 0.376- 21 0.99
55 0.631 0.520 0.504- 5 1.10
56 0.573 0.511 0.522- 5 1.10
57 0.600 0.587 0.551- 5 1.10
58 0.638 0.800 0.521- 6 1.10
59 0.679 0.735 0.512- 6 1.10
60 0.624 0.716 0.551- 6 1.10
61 0.560 0.790 0.371- 23 0.97
62 0.671 0.815 0.341- 24 0.97
63 0.534 0.452 0.218- 14 1.49
64 0.611 0.470 0.169- 14 1.49
65 0.571 0.269 0.374- 15 1.49
66 0.514 0.357 0.356- 15 1.49
67 0.658 0.356 0.412- 16 1.49
68 0.653 0.279 0.287- 16 1.49
69 0.703 0.437 0.294- 29 1.02
70 0.693 0.400 0.196- 29 1.02
71 0.505 0.300 0.185- 30 1.02
72 0.545 0.241 0.192- 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)
0.359988960 0.551476820 0.413668730
0.355642330 0.439611610 0.559039640
0.452882760 0.482102700 0.394577810
0.630829160 0.641204760 0.349337930
0.598791650 0.546729510 0.501627290
0.643335350 0.746743220 0.503033870
0.336700520 0.524824720 0.524360690
0.421636670 0.562290300 0.409253690
0.231318770 0.527554780 0.558640140
0.189155050 0.441178780 0.700239310
0.212172090 0.381766130 0.517754470
0.587743460 0.578687000 0.386735430
0.625185610 0.729680870 0.385811910
0.582110240 0.453800550 0.246728550
0.550990180 0.319399780 0.313143350
0.649150450 0.350388060 0.314947790
0.349849170 0.581572000 0.600367620
0.281706890 0.522941390 0.517419180
0.434580200 0.597298330 0.508112850
0.434672540 0.613649290 0.326141300
0.537462390 0.614325040 0.381321310
0.588511180 0.514199740 0.319636850
0.570333290 0.744518560 0.374271280
0.653043010 0.778988630 0.316003700
0.211608720 0.449462990 0.592787240
0.206113370 0.403188840 0.407410680
0.138728630 0.480226970 0.720311380
0.594605450 0.375738550 0.289717250
0.690256250 0.396486390 0.263858040
0.526969550 0.276226510 0.226332980
0.349973990 0.515728440 0.361348900
0.344357390 0.599830300 0.396655550
0.379717590 0.600004450 0.590744590
0.346923840 0.401041110 0.509715950
0.339936410 0.425822290 0.622759400
0.391982620 0.438406560 0.569022030
0.488970580 0.491696570 0.391415450
0.443293690 0.457813840 0.331570700
0.446761320 0.446521340 0.449067050
0.465327860 0.611907690 0.514343010
0.466645180 0.616503580 0.314790210
0.229572100 0.571772050 0.638896790
0.202439800 0.555707960 0.486984260
0.182439620 0.368098730 0.714519060
0.220695510 0.470379690 0.766267080
0.255483420 0.345276270 0.523567380
0.174599230 0.337080640 0.544319430
0.233105780 0.417619890 0.371233050
0.178074140 0.426353230 0.385095390
0.137948610 0.529813550 0.735410830
0.110680000 0.466485770 0.686826070
0.664245210 0.622862400 0.368118320
0.630094580 0.641994770 0.275663180
0.539704360 0.663375460 0.376377450
0.630911020 0.520159520 0.504303810
0.572702400 0.511178360 0.521954790
0.599714620 0.587242060 0.551231490
0.638076420 0.799516460 0.521211950
0.678928700 0.735347400 0.512412750
0.624358810 0.716189340 0.550793810
0.559905210 0.790382710 0.371423470
0.670869130 0.814755920 0.341105400
0.534456340 0.451914780 0.217993800
0.611316640 0.469885780 0.169210030
0.570950230 0.268732760 0.374411680
0.514247250 0.357404330 0.356463660
0.658447850 0.356440740 0.412456450
0.652935910 0.278960700 0.286890820
0.703431380 0.437379060 0.294139930
0.693201020 0.399553620 0.196485890
0.504914260 0.299645780 0.185335020
0.544508400 0.240887540 0.192423470
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)
0.35998896 0.55147682 0.41366873
0.35564233 0.43961161 0.55903964
0.45288276 0.48210270 0.39457781
0.63082916 0.64120476 0.34933793
0.59879165 0.54672951 0.50162729
0.64333535 0.74674322 0.50303387
0.33670052 0.52482472 0.52436069
0.42163667 0.56229030 0.40925369
0.23131877 0.52755478 0.55864014
0.18915505 0.44117878 0.70023931
0.21217209 0.38176613 0.51775447
0.58774346 0.57868700 0.38673543
0.62518561 0.72968087 0.38581191
0.58211024 0.45380055 0.24672855
0.55099018 0.31939978 0.31314335
0.64915045 0.35038806 0.31494779
0.34984917 0.58157200 0.60036762
0.28170689 0.52294139 0.51741918
0.43458020 0.59729833 0.50811285
0.43467254 0.61364929 0.32614130
0.53746239 0.61432504 0.38132131
0.58851118 0.51419974 0.31963685
0.57033329 0.74451856 0.37427128
0.65304301 0.77898863 0.31600370
0.21160872 0.44946299 0.59278724
0.20611337 0.40318884 0.40741068
0.13872863 0.48022697 0.72031138
0.59460545 0.37573855 0.28971725
0.69025625 0.39648639 0.26385804
0.52696955 0.27622651 0.22633298
0.34997399 0.51572844 0.36134890
0.34435739 0.59983030 0.39665555
0.37971759 0.60000445 0.59074459
0.34692384 0.40104111 0.50971595
0.33993641 0.42582229 0.62275940
0.39198262 0.43840656 0.56902203
0.48897058 0.49169657 0.39141545
0.44329369 0.45781384 0.33157070
0.44676132 0.44652134 0.44906705
0.46532786 0.61190769 0.51434301
0.46664518 0.61650358 0.31479021
0.22957210 0.57177205 0.63889679
0.20243980 0.55570796 0.48698426
0.18243962 0.36809873 0.71451906
0.22069551 0.47037969 0.76626708
0.25548342 0.34527627 0.52356738
0.17459923 0.33708064 0.54431943
0.23310578 0.41761989 0.37123305
0.17807414 0.42635323 0.38509539
0.13794861 0.52981355 0.73541083
0.11068000 0.46648577 0.68682607
0.66424521 0.62286240 0.36811832
0.63009458 0.64199477 0.27566318
0.53970436 0.66337546 0.37637745
0.63091102 0.52015952 0.50430381
0.57270240 0.51117836 0.52195479
0.59971462 0.58724206 0.55123149
0.63807642 0.79951646 0.52121195
0.67892870 0.73534740 0.51241275
0.62435881 0.71618934 0.55079381
0.55990521 0.79038271 0.37142347
0.67086913 0.81475592 0.34110540
0.53445634 0.45191478 0.21799380
0.61131664 0.46988578 0.16921003
0.57095023 0.26873276 0.37441168
0.51424725 0.35740433 0.35646366
0.65844785 0.35644074 0.41245645
0.65293591 0.27896070 0.28689082
0.70343138 0.43737906 0.29413993
0.69320102 0.39955362 0.19648589
0.50491426 0.29964578 0.18533502
0.54450840 0.24088754 0.19242347
position of ions in cartesian coordinates (Angst):
10.79966880 11.02953640 6.20503095
10.66926990 8.79223220 8.38559460
13.58648280 9.64205400 5.91866715
18.92487480 12.82409520 5.24006895
17.96374950 10.93459020 7.52440935
19.30006050 14.93486440 7.54550805
10.10101560 10.49649440 7.86541035
12.64910010 11.24580600 6.13880535
6.93956310 10.55109560 8.37960210
5.67465150 8.82357560 10.50358965
6.36516270 7.63532260 7.76631705
17.63230380 11.57374000 5.80103145
18.75556830 14.59361740 5.78717865
17.46330720 9.07601100 3.70092825
16.52970540 6.38799560 4.69715025
19.47451350 7.00776120 4.72421685
10.49547510 11.63144000 9.00551430
8.45120670 10.45882780 7.76128770
13.03740600 11.94596660 7.62169275
13.04017620 12.27298580 4.89211950
16.12387170 12.28650080 5.71981965
17.65533540 10.28399480 4.79455275
17.10999870 14.89037120 5.61406920
19.59129030 15.57977260 4.74005550
6.34826160 8.98925980 8.89180860
6.18340110 8.06377680 6.11116020
4.16185890 9.60453940 10.80467070
17.83816350 7.51477100 4.34575875
20.70768750 7.92972780 3.95787060
15.80908650 5.52453020 3.39499470
10.49921970 10.31456880 5.42023350
10.33072170 11.99660600 5.94983325
11.39152770 12.00008900 8.86116885
10.40771520 8.02082220 7.64573925
10.19809230 8.51644580 9.34139100
11.75947860 8.76813120 8.53533045
14.66911740 9.83393140 5.87123175
13.29881070 9.15627680 4.97356050
13.40283960 8.93042680 6.73600575
13.95983580 12.23815380 7.71514515
13.99935540 12.33007160 4.72185315
6.88716300 11.43544100 9.58345185
6.07319400 11.11415920 7.30476390
5.47318860 7.36197460 10.71778590
6.62086530 9.40759380 11.49400620
7.66450260 6.90552540 7.85351070
5.23797690 6.74161280 8.16479145
6.99317340 8.35239780 5.56849575
5.34222420 8.52706460 5.77643085
4.13845830 10.59627100 11.03116245
3.32040000 9.32971540 10.30239105
19.92735630 12.45724800 5.52177480
18.90283740 12.83989540 4.13494770
16.19113080 13.26750920 5.64566175
18.92733060 10.40319040 7.56455715
17.18107200 10.22356720 7.82932185
17.99143860 11.74484120 8.26847235
19.14229260 15.99032920 7.81817925
20.36786100 14.70694800 7.68619125
18.73076430 14.32378680 8.26190715
16.79715630 15.80765420 5.57135205
20.12607390 16.29511840 5.11658100
16.03369020 9.03829560 3.26990700
18.33949920 9.39771560 2.53815045
17.12850690 5.37465520 5.61617520
15.42741750 7.14808660 5.34695490
19.75343550 7.12881480 6.18684675
19.58807730 5.57921400 4.30336230
21.10294140 8.74758120 4.41209895
20.79603060 7.99107240 2.94728835
15.14742780 5.99291560 2.78002530
16.33525200 4.81775080 2.88635205
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2381
Maximum index for augmentation-charges 4259 (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) : 0.1509802E+04 (-0.4352166E+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 = 15583.52350882
-Hartree energ DENC = -21101.72412706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84821316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00092111
eigenvalues EBANDS = -1041.69459178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.80203421 eV
energy without entropy = 1509.80295532 energy(sigma->0) = 1509.80234125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255466E+04 (-0.1178418E+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 = 15583.52350882
-Hartree energ DENC = -21101.72412706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84821316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03475329
eigenvalues EBANDS = -2297.19577660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.33652379 eV
energy without entropy = 254.30177050 energy(sigma->0) = 254.32493936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6087455E+03 (-0.6047081E+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 = 15583.52350882
-Hartree energ DENC = -21101.72412706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84821316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01963596
eigenvalues EBANDS = -2905.92612603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.40894297 eV
energy without entropy = -354.42857893 energy(sigma->0) = -354.41548829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7880221E+02 (-0.7847396E+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 = 15583.52350882
-Hartree energ DENC = -21101.72412706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84821316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03398287
eigenvalues EBANDS = -2984.74268731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21115733 eV
energy without entropy = -433.24514020 energy(sigma->0) = -433.22248496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1859955E+01 (-0.1856831E+01)
number of electron 183.9999932 magnetization
augmentation part 8.2879587 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44201E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21101.72412706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84821316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03421736
eigenvalues EBANDS = -2986.60287725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07111279 eV
energy without entropy = -435.10533015 energy(sigma->0) = -435.08251858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4586983E+02 (-0.1489339E+02)
number of electron 183.9999949 magnetization
augmentation part 6.4043902 magnetization
Broyden mixing:
rms(total) = 0.20817E+01 rms(broyden)= 0.20809E+01
rms(prec ) = 0.21193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21527.72864358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16149727
PAW double counting = 10128.21507071 -9982.72212420
entropy T*S EENTRO = 0.04403118
eigenvalues EBANDS = -2534.93633172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20128591 eV
energy without entropy = -389.24531709 energy(sigma->0) = -389.21596297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3449783E+01 (-0.1262027E+01)
number of electron 183.9999951 magnetization
augmentation part 6.1088038 magnetization
Broyden mixing:
rms(total) = 0.10389E+01 rms(broyden)= 0.10386E+01
rms(prec ) = 0.10640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21668.00804687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.37133794
PAW double counting = 15050.29262688 -14905.53212103
entropy T*S EENTRO = 0.05070486
eigenvalues EBANDS = -2398.69121918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.75150298 eV
energy without entropy = -385.80220784 energy(sigma->0) = -385.76840460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1405772E+01 (-0.2894092E+00)
number of electron 183.9999951 magnetization
augmentation part 6.2049039 magnetization
Broyden mixing:
rms(total) = 0.42839E+00 rms(broyden)= 0.42834E+00
rms(prec ) = 0.44684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.2789 1.0738 1.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21738.16173442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30984075
PAW double counting = 17252.29741049 -17107.75554559
entropy T*S EENTRO = 0.01564771
eigenvalues EBANDS = -2330.81656392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.34573057 eV
energy without entropy = -384.36137828 energy(sigma->0) = -384.35094647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5679269E+00 (-0.6624640E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1765387 magnetization
Broyden mixing:
rms(total) = 0.94953E-01 rms(broyden)= 0.94880E-01
rms(prec ) = 0.11471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
2.2810 1.0208 1.0208 1.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21820.27858719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53437610
PAW double counting = 18948.97156291 -18804.73765742
entropy T*S EENTRO = 0.02330851
eigenvalues EBANDS = -2252.05602102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77780368 eV
energy without entropy = -383.80111219 energy(sigma->0) = -383.78557319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5739265E-01 (-0.1182703E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1648966 magnetization
Broyden mixing:
rms(total) = 0.68124E-01 rms(broyden)= 0.68090E-01
rms(prec ) = 0.84353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
2.2367 1.4635 1.0795 1.0795 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21841.32196351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08057177
PAW double counting = 19007.52447706 -18863.24681033
entropy T*S EENTRO = 0.03005731
eigenvalues EBANDS = -2231.55195777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72041103 eV
energy without entropy = -383.75046835 energy(sigma->0) = -383.73043014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2636341E-01 (-0.2172111E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1638853 magnetization
Broyden mixing:
rms(total) = 0.42416E-01 rms(broyden)= 0.42404E-01
rms(prec ) = 0.58546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
2.1105 2.1105 0.9200 0.9200 1.1220 1.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21856.77164775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35244935
PAW double counting = 19003.52901837 -18859.18738992
entropy T*S EENTRO = 0.02868934
eigenvalues EBANDS = -2216.41038144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69404763 eV
energy without entropy = -383.72273696 energy(sigma->0) = -383.70361074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1807010E-01 (-0.1274160E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1630404 magnetization
Broyden mixing:
rms(total) = 0.25955E-01 rms(broyden)= 0.25927E-01
rms(prec ) = 0.39816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
2.6359 2.6359 1.0832 1.0832 0.9005 0.8955 0.8955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21875.07313807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67025306
PAW double counting = 18989.97647778 -18845.58863803
entropy T*S EENTRO = 0.03093262
eigenvalues EBANDS = -2198.45707931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67597753 eV
energy without entropy = -383.70691015 energy(sigma->0) = -383.68628840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5199862E-02 (-0.4334376E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1604819 magnetization
Broyden mixing:
rms(total) = 0.42908E-01 rms(broyden)= 0.42749E-01
rms(prec ) = 0.50103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
2.8476 2.5688 0.9384 1.0494 1.0494 1.0166 1.0166 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21893.57420296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96733065
PAW double counting = 18970.43869695 -18826.01182069
entropy T*S EENTRO = 0.03154664
eigenvalues EBANDS = -2180.28754267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67077766 eV
energy without entropy = -383.70232430 energy(sigma->0) = -383.68129321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2432105E-03 (-0.2417653E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1579079 magnetization
Broyden mixing:
rms(total) = 0.15264E-01 rms(broyden)= 0.15099E-01
rms(prec ) = 0.23002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
3.1207 2.5327 1.1853 1.1853 1.0233 1.0233 0.8247 0.8247 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21898.80658678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03996501
PAW double counting = 18966.42708050 -18821.99856633
entropy T*S EENTRO = 0.03344722
eigenvalues EBANDS = -2175.13157492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67102087 eV
energy without entropy = -383.70446810 energy(sigma->0) = -383.68216995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1031953E-01 (-0.4456689E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1580623 magnetization
Broyden mixing:
rms(total) = 0.16328E-01 rms(broyden)= 0.16260E-01
rms(prec ) = 0.21502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
3.4329 2.5343 1.3862 1.3862 1.0540 1.0540 0.8657 0.8657 0.7245 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21908.05466748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11136093
PAW double counting = 18947.04790387 -18802.60833386
entropy T*S EENTRO = 0.03752910
eigenvalues EBANDS = -2165.98034739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68134040 eV
energy without entropy = -383.71886951 energy(sigma->0) = -383.69385010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6180083E-02 (-0.5014368E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1578944 magnetization
Broyden mixing:
rms(total) = 0.14321E-01 rms(broyden)= 0.14298E-01
rms(prec ) = 0.19313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
3.4638 2.5288 1.3729 1.3729 1.0573 1.0573 0.8593 0.8593 0.6671 0.3281
0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21913.96338669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15179703
PAW double counting = 18938.23485586 -18793.79169617
entropy T*S EENTRO = 0.04109714
eigenvalues EBANDS = -2160.12540207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68752048 eV
energy without entropy = -383.72861762 energy(sigma->0) = -383.70121953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1023170E-02 (-0.1650362E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1580115 magnetization
Broyden mixing:
rms(total) = 0.11114E-01 rms(broyden)= 0.11110E-01
rms(prec ) = 0.15606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
3.6856 2.4945 1.8532 1.1154 1.1154 0.9380 0.9380 0.9788 0.9112 0.6502
0.6502 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21914.62520933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15381585
PAW double counting = 18938.63579150 -18794.19228676
entropy T*S EENTRO = 0.04098438
eigenvalues EBANDS = -2159.46685371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68854365 eV
energy without entropy = -383.72952803 energy(sigma->0) = -383.70220511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5698248E-02 (-0.7426843E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1577465 magnetization
Broyden mixing:
rms(total) = 0.83803E-02 rms(broyden)= 0.83713E-02
rms(prec ) = 0.11490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
4.6261 2.4256 2.2614 0.8134 0.8134 1.0860 1.0860 1.0874 1.0874 0.8579
0.8288 0.8288 0.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21918.39050554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17997233
PAW double counting = 18940.81712212 -18796.37433338
entropy T*S EENTRO = 0.04092361
eigenvalues EBANDS = -2155.73263546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69424190 eV
energy without entropy = -383.73516551 energy(sigma->0) = -383.70788310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6787907E-02 (-0.1437200E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1580137 magnetization
Broyden mixing:
rms(total) = 0.67238E-02 rms(broyden)= 0.67191E-02
rms(prec ) = 0.84510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
5.2629 2.6859 2.3825 1.1618 1.1618 1.1888 0.9530 0.9530 1.0362 1.0362
0.8348 0.7452 0.7452 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21922.72618501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19998961
PAW double counting = 18937.50845125 -18793.06223398
entropy T*S EENTRO = 0.04141482
eigenvalues EBANDS = -2151.42768093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70102981 eV
energy without entropy = -383.74244463 energy(sigma->0) = -383.71483475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.9389038E-02 (-0.1256314E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1575799 magnetization
Broyden mixing:
rms(total) = 0.18013E-01 rms(broyden)= 0.17952E-01
rms(prec ) = 0.20161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
5.2887 2.6567 2.3942 1.2008 1.2008 1.0416 1.0416 1.1072 1.1072 0.9054
0.9054 0.7999 0.7999 0.3161 0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21925.38138989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19789865
PAW double counting = 18940.57171347 -18796.12624162
entropy T*S EENTRO = 0.04138225
eigenvalues EBANDS = -2148.77899612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71041885 eV
energy without entropy = -383.75180110 energy(sigma->0) = -383.72421293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2053969E-02 (-0.6875786E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1574044 magnetization
Broyden mixing:
rms(total) = 0.11010E-01 rms(broyden)= 0.11006E-01
rms(prec ) = 0.12175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
5.8196 2.7458 2.3968 1.3504 1.3504 0.7677 0.7677 1.0448 1.0448 0.9388
0.9388 1.0832 0.9736 0.8356 0.3157 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21925.66172191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19452265
PAW double counting = 18940.14258396 -18795.69640560
entropy T*S EENTRO = 0.04189323
eigenvalues EBANDS = -2148.49855957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71247282 eV
energy without entropy = -383.75436604 energy(sigma->0) = -383.72643723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1824473E-02 (-0.1872124E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1573303 magnetization
Broyden mixing:
rms(total) = 0.47556E-02 rms(broyden)= 0.46699E-02
rms(prec ) = 0.55391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
6.7285 2.9759 2.3911 1.5445 1.5445 0.7792 0.7792 1.3445 1.1071 1.1071
0.9994 0.9994 0.8175 0.8175 0.6750 0.6750 0.3157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21926.34706717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19633713
PAW double counting = 18938.52078726 -18794.07416450
entropy T*S EENTRO = 0.04261084
eigenvalues EBANDS = -2147.81801527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71429729 eV
energy without entropy = -383.75690813 energy(sigma->0) = -383.72850090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4053507E-02 (-0.3338921E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1573377 magnetization
Broyden mixing:
rms(total) = 0.69912E-02 rms(broyden)= 0.69791E-02
rms(prec ) = 0.80168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
7.0210 3.3436 2.3870 1.9292 1.1955 1.1955 0.7810 0.7810 1.1471 1.1471
1.0591 1.0591 0.9340 0.9340 0.8538 0.8538 0.3157 0.5584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21927.17156429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19231956
PAW double counting = 18939.92399234 -18795.47740741
entropy T*S EENTRO = 0.04332450
eigenvalues EBANDS = -2146.99422992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71835080 eV
energy without entropy = -383.76167530 energy(sigma->0) = -383.73279230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1831097E-02 (-0.1422077E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1571200 magnetization
Broyden mixing:
rms(total) = 0.19336E-02 rms(broyden)= 0.19053E-02
rms(prec ) = 0.22786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
7.5556 3.7593 2.3911 2.3911 1.3541 1.3541 0.7814 0.7814 1.0044 1.0044
1.1489 1.1489 0.9743 0.8984 0.8984 0.8115 0.8115 0.3157 0.5671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21927.49870705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18985347
PAW double counting = 18942.18601583 -18797.73988063
entropy T*S EENTRO = 0.04354243
eigenvalues EBANDS = -2146.66622036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72018189 eV
energy without entropy = -383.76372432 energy(sigma->0) = -383.73469604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1414630E-02 (-0.1273632E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1572157 magnetization
Broyden mixing:
rms(total) = 0.34980E-02 rms(broyden)= 0.34793E-02
rms(prec ) = 0.39082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
7.7845 4.0922 2.4657 2.4657 1.1519 1.1519 0.7750 0.7750 1.2930 1.2930
1.1206 1.1206 0.9973 0.9973 0.7938 0.7938 0.8957 0.8142 0.3157 0.5750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21927.69109203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18545525
PAW double counting = 18942.51581992 -18798.06902947
entropy T*S EENTRO = 0.04390293
eigenvalues EBANDS = -2146.47186754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72159652 eV
energy without entropy = -383.76549945 energy(sigma->0) = -383.73623083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.5018733E-03 (-0.6950954E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1572847 magnetization
Broyden mixing:
rms(total) = 0.38469E-02 rms(broyden)= 0.38260E-02
rms(prec ) = 0.44049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
7.8656 4.1120 2.5300 2.5300 1.2884 1.2884 1.5560 1.5560 0.7789 0.7789
0.9849 0.9849 1.0760 1.0760 1.0126 0.8639 0.8639 0.8117 0.3157 0.5786
0.5786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21927.72926193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18512554
PAW double counting = 18942.33260038 -18797.88568331
entropy T*S EENTRO = 0.04445658
eigenvalues EBANDS = -2146.43455008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72209840 eV
energy without entropy = -383.76655497 energy(sigma->0) = -383.73691726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3674349E-03 (-0.5317565E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1573112 magnetization
Broyden mixing:
rms(total) = 0.49054E-02 rms(broyden)= 0.49032E-02
rms(prec ) = 0.55857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
8.0638 4.9647 2.7784 2.7784 2.2286 1.3120 1.3120 0.7799 0.7799 0.9827
0.9827 1.1765 1.1765 1.0930 0.9242 0.9242 0.8712 0.8712 0.3157 0.6128
0.6128 0.5613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21927.79448486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18505033
PAW double counting = 18942.16100071 -18797.71404224
entropy T*S EENTRO = 0.04491087
eigenvalues EBANDS = -2146.37011505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72246583 eV
energy without entropy = -383.76737670 energy(sigma->0) = -383.73743612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.2385046E-03 (-0.3451458E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1572113 magnetization
Broyden mixing:
rms(total) = 0.36074E-02 rms(broyden)= 0.36061E-02
rms(prec ) = 0.41301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6252
8.2343 5.3051 3.1589 2.6310 2.2808 1.3347 1.3347 0.7801 0.7801 0.9638
0.9638 1.1339 1.1339 1.1347 0.9199 0.9199 0.8568 0.8568 0.3157 0.5747
0.5747 0.5954 0.5954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21927.88751201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18515039
PAW double counting = 18942.42320595 -18797.97634827
entropy T*S EENTRO = 0.04548425
eigenvalues EBANDS = -2146.27789908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72270434 eV
energy without entropy = -383.76818859 energy(sigma->0) = -383.73786575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2772360E-04 (-0.2660941E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1571719 magnetization
Broyden mixing:
rms(total) = 0.36448E-02 rms(broyden)= 0.36446E-02
rms(prec ) = 0.41675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
8.2307 5.2385 3.1464 2.6664 2.2655 1.3292 1.3292 0.7800 0.7800 0.9692
0.9692 1.1427 1.1330 1.1330 0.9236 0.9236 0.8544 0.8544 0.3157 0.5859
0.5859 0.5742 0.5742 0.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21927.90215515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18507655
PAW double counting = 18942.38298335 -18797.93611056
entropy T*S EENTRO = 0.04562999
eigenvalues EBANDS = -2146.26337066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72273206 eV
energy without entropy = -383.76836205 energy(sigma->0) = -383.73794206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.8025399E-06 (-0.9098867E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1571719 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15583.52350882
-Hartree energ DENC = -21927.90116168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18507256
PAW double counting = 18942.37452633 -18797.92765250
entropy T*S EENTRO = 0.04561795
eigenvalues EBANDS = -2146.26434834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72273126 eV
energy without entropy = -383.76834921 energy(sigma->0) = -383.73793724
--------------------------------------------------------------------------------------------------------
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 -57.2589 2 -57.2730 3 -57.3804 4 -57.9561 5 -57.8590
6 -58.2731 7 -92.9202 8 -92.9648 9 -93.1560 10 -92.9682
11 -92.9432 12 -93.5706 13 -93.8472 14 -93.3864 15 -93.0115
16 -93.1191 17 -79.2153 18 -79.7224 19 -79.9124 20 -79.5298
21 -80.0475 22 -80.1171 23 -80.7966 24 -80.5285 25 -72.1245
26 -72.3361 27 -72.4903 28 -72.1550 29 -72.6117 30 -72.3847
31 -41.3612 32 -41.2766 33 -43.3043 34 -41.0948 35 -41.0565
36 -41.1101 37 -41.1978 38 -41.1883 39 -41.1913 40 -44.2236
41 -43.7485 42 -39.9276 43 -39.8352 44 -39.9907 45 -39.9798
46 -39.9047 47 -39.9623 48 -43.0432 49 -43.0602 50 -43.1667
51 -43.1826 52 -42.0476 53 -41.9734 54 -43.9372 55 -41.6514
56 -41.6149 57 -41.6960 58 -42.0888 59 -42.0576 60 -42.0357
61 -45.1059 62 -44.9515 63 -40.1423 64 -40.1074 65 -40.0865
66 -40.0523 67 -40.0573 68 -40.0553 69 -43.3593 70 -43.3249
71 -43.1033 72 -43.1179
E-fermi : -5.3407 XC(G=0): -1.0439 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3186 2.00000
2 -24.7939 2.00000
3 -24.5518 2.00000
4 -24.4083 2.00000
5 -24.0239 2.00000
6 -23.9893 2.00000
7 -23.7984 2.00000
8 -23.4506 2.00000
9 -20.7918 2.00000
10 -20.6560 2.00000
11 -20.5357 2.00000
12 -20.4780 2.00000
13 -19.8006 2.00000
14 -19.6809 2.00000
15 -17.5615 2.00000
16 -17.0883 2.00000
17 -16.8168 2.00000
18 -16.6853 2.00000
19 -16.3336 2.00000
20 -16.0155 2.00000
21 -14.1146 2.00000
22 -13.7174 2.00000
23 -13.5301 2.00000
24 -12.9933 2.00000
25 -12.9069 2.00000
26 -12.8668 2.00000
27 -12.7599 2.00000
28 -12.5757 2.00000
29 -12.2428 2.00000
30 -12.0311 2.00000
31 -11.7686 2.00000
32 -11.7568 2.00000
33 -11.6057 2.00000
34 -11.5303 2.00000
35 -11.4925 2.00000
36 -11.4610 2.00000
37 -10.8816 2.00000
38 -10.5151 2.00000
39 -10.4863 2.00000
40 -10.3299 2.00000
41 -10.1225 2.00000
42 -10.0019 2.00000
43 -9.8464 2.00000
44 -9.7932 2.00000
45 -9.7334 2.00000
46 -9.7220 2.00000
47 -9.6500 2.00000
48 -9.6016 2.00000
49 -9.4622 2.00000
50 -9.4458 2.00000
51 -9.3692 2.00000
52 -9.2534 2.00000
53 -9.1605 2.00000
54 -9.1030 2.00000
55 -9.0341 2.00000
56 -8.9569 2.00000
57 -8.8324 2.00000
58 -8.7733 2.00000
59 -8.7605 2.00000
60 -8.5712 2.00000
61 -8.5482 2.00000
62 -8.4867 2.00000
63 -8.3642 2.00000
64 -8.2588 2.00000
65 -8.2463 2.00000
66 -8.1760 2.00000
67 -8.0818 2.00000
68 -7.8914 2.00000
69 -7.8310 2.00000
70 -7.7051 2.00000
71 -7.5609 2.00000
72 -7.5140 2.00000
73 -7.4815 2.00000
74 -7.4136 2.00000
75 -7.3938 2.00000
76 -7.2642 2.00000
77 -7.1683 2.00000
78 -7.1460 2.00000
79 -7.0035 2.00000
80 -6.9655 2.00000
81 -6.7919 2.00000
82 -6.6119 2.00000
83 -6.5026 2.00000
84 -6.4038 2.00000
85 -6.2833 2.00000
86 -6.2389 2.00000
87 -6.2014 2.00000
88 -5.7638 2.01081
89 -5.7461 2.01463
90 -5.5409 2.05043
91 -5.5294 2.03646
92 -5.4720 1.88767
93 -1.0492 -0.00000
94 -0.5872 -0.00000
95 -0.4548 -0.00000
96 -0.3753 -0.00000
97 -0.3384 -0.00000
98 -0.2147 -0.00000
99 -0.1186 -0.00000
100 0.0944 0.00000
101 0.1461 0.00000
102 0.1611 0.00000
103 0.2130 0.00000
104 0.2823 0.00000
105 0.3432 0.00000
106 0.3700 0.00000
107 0.4143 0.00000
108 0.4611 0.00000
109 0.4820 0.00000
110 0.5102 0.00000
111 0.5527 0.00000
112 0.5891 0.00000
113 0.6181 0.00000
114 0.6345 0.00000
115 0.7135 0.00000
116 0.7191 0.00000
117 0.7404 0.00000
118 0.7703 0.00000
119 0.8063 0.00000
120 0.8723 0.00000
121 0.8789 0.00000
122 0.9188 0.00000
123 0.9328 0.00000
124 0.9589 0.00000
125 0.9959 0.00000
126 1.0243 0.00000
127 1.0409 0.00000
128 1.0579 0.00000
129 1.0837 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
10.160 13.510 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.510 17.963 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.299 -0.002 0.001 8.413 0.004 -0.002
-0.003 -0.004 -0.002 -4.295 -0.002 0.004 8.405 0.003
-0.001 -0.002 0.001 -0.002 -4.293 -0.002 0.003 8.402
-0.002 -0.003 8.413 0.004 -0.002 -18.597 -0.008 0.004
0.009 0.012 0.004 8.405 0.003 -0.008 -18.581 -0.007
0.005 0.006 -0.002 0.003 8.402 0.004 -0.007 -18.576
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.058 -0.174 -0.110 0.008 -0.027 -0.017
-3.080 1.331 -0.042 0.140 0.083 -0.004 0.015 0.009
0.058 -0.042 1.591 -0.001 0.001 0.139 0.005 -0.003
-0.174 0.140 -0.001 1.597 -0.006 0.005 0.129 0.003
-0.110 0.083 0.001 -0.006 1.597 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 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 4829.88616 5209.24748 5544.37743 1997.62600 931.48970 -2156.71454
Hartree 6590.81711 7283.54453 8054.03401 1724.42747 760.55733 -1975.93362
E(xc) -723.03354 -723.76753 -724.94311 0.69969 0.40723 -0.19476
Local -13355.09044-14469.79939-15634.60072 -3695.25450 -1665.01810 4137.32731
n-local -64.97282 -63.05162 -66.66523 0.60494 0.57776 0.60419
augment 8.17937 9.80859 13.57022 -1.44194 -1.08625 -0.17801
Kinetic 2689.65695 2729.97564 2789.79489 -26.61667 -26.70290 -4.84885
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7944728 -11.2795567 -11.6697653 0.0449873 0.2247796 0.0617085
in kB -2.0996485 -2.0079833 -2.0774482 0.0080086 0.0400152 0.0109853
external PRESSURE = -2.0616933 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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-.747E+02 -.491E+02 -.251E+02 0.776E+02 0.549E+02 0.284E+02 -.289E+01 -.577E+01 -.327E+01 0.426E-02 0.515E-02 0.197E-02
-.470E+02 0.525E+01 0.874E+02 0.477E+02 -.487E+01 -.946E+02 -.686E+00 -.382E+00 0.718E+01 0.298E-02 0.140E-02 -.573E-02
0.581E+02 -.446E+01 0.623E+02 -.628E+02 0.769E+01 -.665E+02 0.476E+01 -.326E+01 0.429E+01 -.179E-01 0.971E-02 -.158E-01
-.322E+02 0.784E+02 0.511E+02 0.358E+02 -.834E+02 -.546E+02 -.366E+01 0.507E+01 0.353E+01 0.932E-02 -.175E-01 -.133E-01
-----------------------------------------------------------------------------------------------
-.103E+03 -.628E+02 0.590E+01 -.611E-12 -.114E-12 0.348E-12 0.103E+03 0.627E+02 -.600E+01 -.343E+00 0.102E+00 0.818E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.79967 11.02954 6.20503 -0.009452 -0.002359 -0.005602
10.66927 8.79223 8.38559 0.003006 0.006496 0.003629
13.58648 9.64205 5.91867 0.003800 -0.015626 0.001035
18.92487 12.82410 5.24007 0.003188 -0.012136 -0.007239
17.96375 10.93459 7.52441 -0.004060 -0.000939 -0.007988
19.30006 14.93486 7.54551 0.002281 -0.005145 -0.010338
10.10102 10.49649 7.86541 0.019591 0.001007 0.005157
12.64910 11.24581 6.13881 0.030144 0.003084 0.005508
6.93956 10.55110 8.37960 0.005859 0.023234 -0.018002
5.67465 8.82358 10.50359 0.024948 -0.017026 0.015738
6.36516 7.63532 7.76632 0.001303 -0.000520 -0.000348
17.63230 11.57374 5.80103 0.011783 -0.013623 0.003341
18.75557 14.59362 5.78718 -0.017158 0.006042 0.005565
17.46331 9.07601 3.70093 0.005229 -0.015254 -0.016676
16.52971 6.38800 4.69715 -0.016790 -0.001020 -0.028430
19.47451 7.00776 4.72422 0.003463 0.009315 0.000513
10.49548 11.63144 9.00551 0.002701 0.001385 -0.005188
8.45121 10.45883 7.76129 -0.002539 0.000391 -0.007624
13.03741 11.94597 7.62169 0.000398 -0.001900 0.009297
13.04018 12.27299 4.89212 -0.006899 0.010056 -0.001663
16.12387 12.28650 5.71982 -0.015377 0.028525 -0.008757
17.65534 10.28399 4.79455 -0.013704 0.011093 0.002028
17.11000 14.89037 5.61407 0.001879 -0.005883 0.002204
19.59129 15.57977 4.74006 -0.009267 0.001386 -0.003664
6.34826 8.98926 8.89181 0.003424 -0.001500 0.004083
6.18340 8.06378 6.11116 -0.004045 -0.001653 0.001381
4.16186 9.60454 10.80467 -0.003549 0.005887 -0.000516
17.83816 7.51477 4.34576 -0.007825 0.010418 -0.004447
20.70769 7.92973 3.95787 0.009694 0.015479 -0.006830
15.80909 5.52453 3.39499 0.006722 -0.000781 0.005569
10.49922 10.31457 5.42023 0.007234 0.001626 0.003055
10.33072 11.99661 5.94983 0.010423 -0.008996 0.000763
11.39153 12.00009 8.86117 -0.003802 -0.006205 0.001036
10.40772 8.02082 7.64574 -0.000634 -0.007114 -0.004267
10.19809 8.51645 9.34139 -0.004215 -0.004199 0.000298
11.75948 8.76813 8.53533 -0.006576 -0.002890 -0.001600
14.66912 9.83393 5.87123 -0.010842 -0.005970 0.007869
13.29881 9.15628 4.97356 0.001966 -0.008022 0.008178
13.40284 8.93043 6.73601 -0.006349 -0.009725 0.008009
13.95984 12.23815 7.71515 -0.001068 -0.012859 -0.001410
13.99936 12.33007 4.72185 0.004117 -0.031856 0.017787
6.88716 11.43544 9.58345 0.005493 0.002729 0.000281
6.07319 11.11416 7.30476 0.000027 0.000595 0.001197
5.47319 7.36197 10.71779 0.006865 0.002781 -0.001176
6.62087 9.40759 11.49401 0.005523 0.002887 -0.002229
7.66450 6.90553 7.85351 -0.002352 0.001306 0.000112
5.23798 6.74161 8.16479 -0.002981 0.007847 -0.001062
6.99317 8.35240 5.56850 0.008588 0.005433 -0.006868
5.34222 8.52706 5.77643 -0.001832 0.009491 -0.002948
4.13846 10.59627 11.03116 0.003195 0.008682 0.002590
3.32040 9.32972 10.30239 -0.002156 -0.004186 -0.000916
19.92736 12.45725 5.52177 -0.016839 0.001956 -0.003689
18.90284 12.83990 4.13495 -0.005052 -0.000127 0.009168
16.19113 13.26751 5.64566 0.016602 0.008318 0.006581
18.92733 10.40319 7.56456 -0.009573 0.004770 0.005276
17.18107 10.22357 7.82932 -0.009465 0.003350 0.002240
17.99144 11.74484 8.26847 -0.007108 0.006745 0.001984
19.14229 15.99033 7.81818 -0.001350 0.002166 0.000999
20.36786 14.70695 7.68619 0.001656 -0.001516 -0.000233
18.73076 14.32379 8.26191 -0.003062 -0.001004 0.000340
16.79716 15.80765 5.57135 -0.001213 -0.001773 0.001068
20.12607 16.29512 5.11658 -0.001346 0.002495 -0.000138
16.03369 9.03830 3.26991 -0.000227 -0.002190 -0.000411
18.33950 9.39772 2.53815 -0.002102 0.003062 0.000473
17.12851 5.37466 5.61618 0.000507 -0.004327 -0.000066
15.42742 7.14809 5.34695 -0.006173 -0.002862 0.002374
19.75344 7.12881 6.18685 0.001747 0.004821 0.004127
19.58808 5.57921 4.30336 0.005346 0.000038 -0.002547
21.10294 8.74758 4.41210 0.002320 -0.001743 0.000970
20.79603 7.99107 2.94729 -0.006108 -0.002035 0.002781
15.14743 5.99292 2.78003 0.014336 -0.014895 0.008227
16.33525 4.81775 2.88635 -0.012272 0.014965 0.000042
-----------------------------------------------------------------------------------
total drift: -0.028324 -0.006014 -0.014720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7227312576 eV
energy without entropy= -383.7683492117 energy(sigma->0) = -383.73793724
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.957 0.332 1.956
8 0.673 0.960 0.316 1.950
9 0.673 0.965 0.275 1.914
10 0.679 0.981 0.236 1.896
11 0.679 0.981 0.236 1.896
12 0.664 0.956 0.334 1.954
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.278 1.915
15 0.678 0.982 0.237 1.898
16 0.679 0.979 0.239 1.897
17 1.245 2.947 0.011 4.202
18 1.233 2.979 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.246 2.941 0.011 4.198
21 1.244 2.946 0.010 4.199
22 1.230 2.990 0.004 4.224
23 1.241 2.954 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.961 2.240 0.014 3.215
27 0.965 2.230 0.014 3.208
28 0.974 2.198 0.006 3.178
29 0.959 2.244 0.014 3.217
30 0.963 2.239 0.014 3.216
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 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
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 0.161
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.153
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 0.151 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 33.08 55.79 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 319.448
User time (sec): 314.609
System time (sec): 4.839
Elapsed time (sec): 319.532
Maximum memory used (kb): 2843384.
Average memory used (kb): N/A
Minor page faults: 235289
Major page faults: 0
Voluntary context switches: 3747