./iterations/neb0_image02_iter10_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 2024.09.29 00:28:53
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- 36 1.10 35 1.10 34 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 1.10 13 1.86 12 1.88
5 0.599 0.547 0.502- 56 1.10 55 1.10 57 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 1.68 1 1.86 3 1.87
9 0.231 0.527 0.559- 43 1.49 42 1.50 18 1.64 25 1.74
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- 67 1.49 68 1.49 29 1.72 28 1.76
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 1.68
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 0.588 0.514 0.320- 12 1.64 14 1.64
23 0.570 0.744 0.374- 61 0.97 13 1.68
24 0.653 0.779 0.316- 62 0.97 13 1.66
25 0.212 0.450 0.593- 9 1.74 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 1.76 15 1.76
29 0.690 0.397 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 0.446 0.449- 3 1.10
40 0.465 0.612 0.514- 19 0.97
41 0.467 0.616 0.315- 20 0.98
42 0.230 0.572 0.639- 9 1.50
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 1.10
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 0.544 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)
0.360027510 0.551462730 0.413630130
0.355661460 0.439600580 0.559058090
0.452898730 0.482003430 0.394612410
0.630811980 0.641148090 0.349314870
0.598763200 0.546726720 0.501604180
0.643338070 0.746722650 0.502988220
0.336637670 0.524814070 0.524395730
0.421662910 0.562309660 0.409308220
0.231258480 0.527423970 0.558641510
0.189175440 0.441224280 0.700159930
0.212149370 0.381907740 0.517740690
0.587739710 0.578716920 0.386787370
0.625136940 0.729711860 0.385836110
0.582087200 0.453927630 0.246573290
0.550976600 0.319487730 0.313352070
0.649198840 0.350374150 0.315002130
0.349875290 0.581586260 0.600333290
0.281787370 0.522997320 0.517316000
0.434595140 0.597271380 0.508176130
0.434673770 0.613694000 0.326141070
0.537449370 0.614416270 0.381250680
0.588456440 0.514151900 0.319577160
0.570325020 0.744496590 0.374286500
0.653001210 0.779000520 0.315998310
0.211655540 0.449508490 0.592822020
0.206121090 0.403141520 0.407367060
0.138743680 0.480218560 0.720397420
0.594572170 0.375706910 0.289652160
0.690238610 0.396575810 0.263820990
0.527012940 0.276245240 0.226258930
0.349994040 0.515723450 0.361365540
0.344392830 0.599789420 0.396657750
0.379724870 0.599978340 0.590758090
0.346917060 0.401034800 0.509704490
0.339916150 0.425809210 0.622740910
0.391979570 0.438389270 0.569021290
0.488953500 0.491659620 0.391485590
0.443293360 0.457755900 0.331616120
0.446729940 0.446464980 0.449138190
0.465339470 0.611839240 0.514346890
0.466661790 0.616309300 0.314931210
0.229610170 0.571810770 0.638863060
0.202458490 0.555745820 0.486953360
0.182480310 0.368098590 0.714519700
0.220718540 0.470393860 0.766297910
0.255469660 0.345263960 0.523529500
0.174595420 0.337123030 0.544324760
0.233110230 0.417660220 0.371240810
0.178097590 0.426397600 0.385103360
0.137969180 0.529821070 0.735397190
0.110709790 0.466477890 0.686843430
0.664203690 0.622862600 0.368099610
0.630072630 0.641994500 0.275693890
0.539774220 0.663471600 0.376427110
0.630880320 0.520182440 0.504355460
0.572661500 0.511204510 0.521973790
0.599681870 0.587267050 0.551215210
0.638073030 0.799506990 0.521209680
0.678933650 0.735336830 0.512404890
0.624350940 0.716190590 0.550782880
0.559897710 0.790355170 0.371433410
0.670855560 0.814750510 0.341089850
0.534452990 0.451877410 0.217981390
0.611319260 0.469885450 0.169192740
0.570942030 0.268705340 0.374367530
0.514216390 0.357384740 0.356459130
0.658443100 0.356480170 0.412488210
0.652957930 0.278973250 0.286860010
0.703466830 0.437397830 0.294166480
0.693191770 0.399542830 0.196446800
0.504899220 0.299586350 0.185317970
0.544493940 0.240860800 0.192343780
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)
0.36002751 0.55146273 0.41363013
0.35566146 0.43960058 0.55905809
0.45289873 0.48200343 0.39461241
0.63081198 0.64114809 0.34931487
0.59876320 0.54672672 0.50160418
0.64333807 0.74672265 0.50298822
0.33663767 0.52481407 0.52439573
0.42166291 0.56230966 0.40930822
0.23125848 0.52742397 0.55864151
0.18917544 0.44122428 0.70015993
0.21214937 0.38190774 0.51774069
0.58773971 0.57871692 0.38678737
0.62513694 0.72971186 0.38583611
0.58208720 0.45392763 0.24657329
0.55097660 0.31948773 0.31335207
0.64919884 0.35037415 0.31500213
0.34987529 0.58158626 0.60033329
0.28178737 0.52299732 0.51731600
0.43459514 0.59727138 0.50817613
0.43467377 0.61369400 0.32614107
0.53744937 0.61441627 0.38125068
0.58845644 0.51415190 0.31957716
0.57032502 0.74449659 0.37428650
0.65300121 0.77900052 0.31599831
0.21165554 0.44950849 0.59282202
0.20612109 0.40314152 0.40736706
0.13874368 0.48021856 0.72039742
0.59457217 0.37570691 0.28965216
0.69023861 0.39657581 0.26382099
0.52701294 0.27624524 0.22625893
0.34999404 0.51572345 0.36136554
0.34439283 0.59978942 0.39665775
0.37972487 0.59997834 0.59075809
0.34691706 0.40103480 0.50970449
0.33991615 0.42580921 0.62274091
0.39197957 0.43838927 0.56902129
0.48895350 0.49165962 0.39148559
0.44329336 0.45775590 0.33161612
0.44672994 0.44646498 0.44913819
0.46533947 0.61183924 0.51434689
0.46666179 0.61630930 0.31493121
0.22961017 0.57181077 0.63886306
0.20245849 0.55574582 0.48695336
0.18248031 0.36809859 0.71451970
0.22071854 0.47039386 0.76629791
0.25546966 0.34526396 0.52352950
0.17459542 0.33712303 0.54432476
0.23311023 0.41766022 0.37124081
0.17809759 0.42639760 0.38510336
0.13796918 0.52982107 0.73539719
0.11070979 0.46647789 0.68684343
0.66420369 0.62286260 0.36809961
0.63007263 0.64199450 0.27569389
0.53977422 0.66347160 0.37642711
0.63088032 0.52018244 0.50435546
0.57266150 0.51120451 0.52197379
0.59968187 0.58726705 0.55121521
0.63807303 0.79950699 0.52120968
0.67893365 0.73533683 0.51240489
0.62435094 0.71619059 0.55078288
0.55989771 0.79035517 0.37143341
0.67085556 0.81475051 0.34108985
0.53445299 0.45187741 0.21798139
0.61131926 0.46988545 0.16919274
0.57094203 0.26870534 0.37436753
0.51421639 0.35738474 0.35645913
0.65844310 0.35648017 0.41248821
0.65295793 0.27897325 0.28686001
0.70346683 0.43739783 0.29416648
0.69319177 0.39954283 0.19644680
0.50489922 0.29958635 0.18531797
0.54449394 0.24086080 0.19234378
position of ions in cartesian coordinates (Angst):
10.80082530 11.02925460 6.20445195
10.66984380 8.79201160 8.38587135
13.58696190 9.64006860 5.91918615
18.92435940 12.82296180 5.23972305
17.96289600 10.93453440 7.52406270
19.30014210 14.93445300 7.54482330
10.09913010 10.49628140 7.86593595
12.64988730 11.24619320 6.13962330
6.93775440 10.54847940 8.37962265
5.67526320 8.82448560 10.50239895
6.36448110 7.63815480 7.76611035
17.63219130 11.57433840 5.80181055
18.75410820 14.59423720 5.78754165
17.46261600 9.07855260 3.69859935
16.52929800 6.38975460 4.70028105
19.47596520 7.00748300 4.72503195
10.49625870 11.63172520 9.00499935
8.45362110 10.45994640 7.75974000
13.03785420 11.94542760 7.62264195
13.04021310 12.27388000 4.89211605
16.12348110 12.28832540 5.71876020
17.65369320 10.28303800 4.79365740
17.10975060 14.88993180 5.61429750
19.59003630 15.58001040 4.73997465
6.34966620 8.99016980 8.89233030
6.18363270 8.06283040 6.11050590
4.16231040 9.60437120 10.80596130
17.83716510 7.51413820 4.34478240
20.70715830 7.93151620 3.95731485
15.81038820 5.52490480 3.39388395
10.49982120 10.31446900 5.42048310
10.33178490 11.99578840 5.94986625
11.39174610 11.99956680 8.86137135
10.40751180 8.02069600 7.64556735
10.19748450 8.51618420 9.34111365
11.75938710 8.76778540 8.53531935
14.66860500 9.83319240 5.87228385
13.29880080 9.15511800 4.97424180
13.40189820 8.92929960 6.73707285
13.96018410 12.23678480 7.71520335
13.99985370 12.32618600 4.72396815
6.88830510 11.43621540 9.58294590
6.07375470 11.11491640 7.30430040
5.47440930 7.36197180 10.71779550
6.62155620 9.40787720 11.49446865
7.66408980 6.90527920 7.85294250
5.23786260 6.74246060 8.16487140
6.99330690 8.35320440 5.56861215
5.34292770 8.52795200 5.77655040
4.13907540 10.59642140 11.03095785
3.32129370 9.32955780 10.30265145
19.92611070 12.45725200 5.52149415
18.90217890 12.83989000 4.13540835
16.19322660 13.26943200 5.64640665
18.92640960 10.40364880 7.56533190
17.17984500 10.22409020 7.82960685
17.99045610 11.74534100 8.26822815
19.14219090 15.99013980 7.81814520
20.36800950 14.70673660 7.68607335
18.73052820 14.32381180 8.26174320
16.79693130 15.80710340 5.57150115
20.12566680 16.29501020 5.11634775
16.03358970 9.03754820 3.26972085
18.33957780 9.39770900 2.53789110
17.12826090 5.37410680 5.61551295
15.42649170 7.14769480 5.34688695
19.75329300 7.12960340 6.18732315
19.58873790 5.57946500 4.30290015
21.10400490 8.74795660 4.41249720
20.79575310 7.99085660 2.94670200
15.14697660 5.99172700 2.77976955
16.33481820 4.81721600 2.88515670
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2383
Maximum index for augmentation-charges 4255 (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) : 0.1509799E+04 (-0.4352169E+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 = 15584.70167527
-Hartree energ DENC = -21102.90549341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84833316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00154461
eigenvalues EBANDS = -1041.69359982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.79932278 eV
energy without entropy = 1509.80086739 energy(sigma->0) = 1509.79983765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1255413E+04 (-0.1178419E+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 = 15584.70167527
-Hartree energ DENC = -21102.90549341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84833316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03411140
eigenvalues EBANDS = -2297.14227614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.38630247 eV
energy without entropy = 254.35219107 energy(sigma->0) = 254.37493200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6087750E+03 (-0.6047134E+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 = 15584.70167527
-Hartree energ DENC = -21102.90549341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84833316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01870967
eigenvalues EBANDS = -2905.90186270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.38868582 eV
energy without entropy = -354.40739549 energy(sigma->0) = -354.39492238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7882446E+02 (-0.7849658E+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 = 15584.70167527
-Hartree energ DENC = -21102.90549341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84833316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03338183
eigenvalues EBANDS = -2984.74099028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21314123 eV
energy without entropy = -433.24652307 energy(sigma->0) = -433.22426851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1860175E+01 (-0.1857058E+01)
number of electron 183.9999931 magnetization
augmentation part 8.2882292 magnetization
Broyden mixing:
rms(total) = 0.42602E+01 rms(broyden)= 0.42576E+01
rms(prec ) = 0.44198E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21102.90549341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84833316
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03363217
eigenvalues EBANDS = -2986.60141533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07331596 eV
energy without entropy = -435.10694812 energy(sigma->0) = -435.08452668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4587022E+02 (-0.1489549E+02)
number of electron 183.9999948 magnetization
augmentation part 6.4043353 magnetization
Broyden mixing:
rms(total) = 0.20811E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21528.90309272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16306074
PAW double counting = 10126.41573604 -9980.92155276
entropy T*S EENTRO = 0.04259579
eigenvalues EBANDS = -2534.94322430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.20309634 eV
energy without entropy = -389.24569213 energy(sigma->0) = -389.21729494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3455550E+01 (-0.1250453E+01)
number of electron 183.9999951 magnetization
augmentation part 6.1088718 magnetization
Broyden mixing:
rms(total) = 0.10372E+01 rms(broyden)= 0.10370E+01
rms(prec ) = 0.10619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904 1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21668.87374327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36998742
PAW double counting = 15045.70917588 -14900.94681996
entropy T*S EENTRO = 0.04652344
eigenvalues EBANDS = -2398.99605112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74754674 eV
energy without entropy = -385.79407018 energy(sigma->0) = -385.76305455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1418605E+01 (-0.2011578E+00)
number of electron 183.9999949 magnetization
augmentation part 6.2051665 magnetization
Broyden mixing:
rms(total) = 0.42823E+00 rms(broyden)= 0.42814E+00
rms(prec ) = 0.44830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.2660 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21740.59678021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33255725
PAW double counting = 17256.74442675 -17112.20180904
entropy T*S EENTRO = 0.05246929
eigenvalues EBANDS = -2329.60318625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.32894134 eV
energy without entropy = -384.38141063 energy(sigma->0) = -384.34643111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5233471E+00 (-0.2090819E+00)
number of electron 183.9999950 magnetization
augmentation part 6.1776190 magnetization
Broyden mixing:
rms(total) = 0.11876E+00 rms(broyden)= 0.11857E+00
rms(prec ) = 0.13698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
2.3254 1.0614 1.0614 0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21820.58522191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47854857
PAW double counting = 18905.04556008 -18760.80551498
entropy T*S EENTRO = 0.01889061
eigenvalues EBANDS = -2252.90123744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.80559420 eV
energy without entropy = -383.82448481 energy(sigma->0) = -383.81189107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6770604E-01 (-0.1287956E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1655074 magnetization
Broyden mixing:
rms(total) = 0.88631E-01 rms(broyden)= 0.88587E-01
rms(prec ) = 0.10483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
2.2783 1.2539 0.9226 0.9905 0.9905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21838.54650546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02708669
PAW double counting = 19013.55399766 -18869.29513333
entropy T*S EENTRO = 0.02497285
eigenvalues EBANDS = -2235.44568743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73788816 eV
energy without entropy = -383.76286100 energy(sigma->0) = -383.74621244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3041105E-01 (-0.1647138E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1664998 magnetization
Broyden mixing:
rms(total) = 0.80293E-01 rms(broyden)= 0.80072E-01
rms(prec ) = 0.94671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.1960 1.5894 1.0826 1.0826 0.7867 0.4924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21852.82551886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24714187
PAW double counting = 18996.57909436 -18852.25296285
entropy T*S EENTRO = 0.02951421
eigenvalues EBANDS = -2221.42812670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70747710 eV
energy without entropy = -383.73699131 energy(sigma->0) = -383.71731517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2027995E-01 (-0.9537044E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1647857 magnetization
Broyden mixing:
rms(total) = 0.45249E-01 rms(broyden)= 0.44978E-01
rms(prec ) = 0.58863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
2.1247 2.1247 1.1014 1.1014 0.7644 0.7644 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21863.70840659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44005823
PAW double counting = 18988.39436468 -18844.03282629
entropy T*S EENTRO = 0.03569084
eigenvalues EBANDS = -2210.75945889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68719715 eV
energy without entropy = -383.72288799 energy(sigma->0) = -383.69909410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1196621E-01 (-0.1181604E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1633656 magnetization
Broyden mixing:
rms(total) = 0.33044E-01 rms(broyden)= 0.33011E-01
rms(prec ) = 0.46205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
2.5251 2.5251 1.1736 1.1736 1.0738 0.8521 0.8521 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21876.30899241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66451503
PAW double counting = 18984.41057884 -18840.02120764
entropy T*S EENTRO = 0.03901096
eigenvalues EBANDS = -2198.40251659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67523094 eV
energy without entropy = -383.71424190 energy(sigma->0) = -383.68823459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.8288100E-02 (-0.1850473E-01)
number of electron 183.9999949 magnetization
augmentation part 6.1588484 magnetization
Broyden mixing:
rms(total) = 0.11295E+00 rms(broyden)= 0.11269E+00
rms(prec ) = 0.12587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
2.5364 2.5364 1.1106 1.1106 1.0641 1.0641 0.7875 0.3932 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21895.53368999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95454668
PAW double counting = 18971.66282976 -18827.24223452
entropy T*S EENTRO = 0.04249810
eigenvalues EBANDS = -2179.51084993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68351903 eV
energy without entropy = -383.72601713 energy(sigma->0) = -383.69768507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1709854E-01 (-0.6825529E-02)
number of electron 183.9999951 magnetization
augmentation part 6.1580317 magnetization
Broyden mixing:
rms(total) = 0.32509E-01 rms(broyden)= 0.32208E-01
rms(prec ) = 0.38575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.7698 2.7698 1.2432 1.2432 0.9903 0.9903 0.8998 0.5451 0.4055 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21897.99313720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99102944
PAW double counting = 18967.41436069 -18822.99051678
entropy T*S EENTRO = 0.03955053
eigenvalues EBANDS = -2177.07108805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66642050 eV
energy without entropy = -383.70597103 energy(sigma->0) = -383.67960401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9201915E-02 (-0.7111619E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1579764 magnetization
Broyden mixing:
rms(total) = 0.30926E-01 rms(broyden)= 0.30923E-01
rms(prec ) = 0.36300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
3.3367 2.5160 1.2229 1.2229 1.0413 1.0413 1.0751 0.7713 0.7713 0.3882
0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21907.61561121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08441636
PAW double counting = 18947.18334812 -18802.74454461
entropy T*S EENTRO = 0.03993529
eigenvalues EBANDS = -2167.56654723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67562241 eV
energy without entropy = -383.71555770 energy(sigma->0) = -383.68893418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6011550E-02 (-0.2731081E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1578369 magnetization
Broyden mixing:
rms(total) = 0.13551E-01 rms(broyden)= 0.13487E-01
rms(prec ) = 0.17384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
3.6755 2.5054 1.5514 1.5514 1.1553 1.1553 0.9847 0.8883 0.8883 0.6855
0.3898 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21913.40469073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14082195
PAW double counting = 18940.34121747 -18795.89797147
entropy T*S EENTRO = 0.04064450
eigenvalues EBANDS = -2161.84503656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68163396 eV
energy without entropy = -383.72227847 energy(sigma->0) = -383.69518213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1458825E-01 (-0.4230888E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1582816 magnetization
Broyden mixing:
rms(total) = 0.18020E-01 rms(broyden)= 0.17996E-01
rms(prec ) = 0.20635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
4.9390 2.3765 2.3432 1.5337 1.0273 1.0273 1.1439 1.1439 0.7647 0.7647
0.7610 0.3881 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21920.53730693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16789524
PAW double counting = 18931.02397671 -18786.57549157
entropy T*S EENTRO = 0.04180445
eigenvalues EBANDS = -2154.76048099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69622222 eV
energy without entropy = -383.73802667 energy(sigma->0) = -383.71015704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8019397E-02 (-0.3516235E-03)
number of electron 183.9999951 magnetization
augmentation part 6.1581399 magnetization
Broyden mixing:
rms(total) = 0.79654E-02 rms(broyden)= 0.78299E-02
rms(prec ) = 0.91207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
5.3142 2.4834 2.4834 1.2545 1.2545 1.0851 1.0851 1.1546 0.7935 0.7935
0.7327 0.7327 0.3880 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21925.59951547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19871295
PAW double counting = 18928.96244204 -18784.51356073
entropy T*S EENTRO = 0.04387849
eigenvalues EBANDS = -2149.73957976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70424161 eV
energy without entropy = -383.74812010 energy(sigma->0) = -383.71886778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3939188E-02 (-0.7010650E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1573824 magnetization
Broyden mixing:
rms(total) = 0.67202E-02 rms(broyden)= 0.67146E-02
rms(prec ) = 0.77008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
5.5526 2.5255 2.5255 1.2747 1.2747 1.2189 1.0184 1.0184 1.0196 1.0196
0.7309 0.7309 0.6615 0.3881 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21926.80393569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20270966
PAW double counting = 18930.52365972 -18786.07610467
entropy T*S EENTRO = 0.04436798
eigenvalues EBANDS = -2148.54225867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70818080 eV
energy without entropy = -383.75254878 energy(sigma->0) = -383.72297013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4227429E-02 (-0.2232592E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1573777 magnetization
Broyden mixing:
rms(total) = 0.44183E-02 rms(broyden)= 0.44168E-02
rms(prec ) = 0.52538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
6.5913 2.9456 2.4554 1.6322 1.6322 1.0556 1.0556 1.1630 0.8553 0.8553
0.9044 0.9044 0.7393 0.7393 0.3880 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21927.75686302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20094660
PAW double counting = 18934.09215946 -18789.64373281
entropy T*S EENTRO = 0.04501026
eigenvalues EBANDS = -2147.59330959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71240823 eV
energy without entropy = -383.75741849 energy(sigma->0) = -383.72741165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4049809E-02 (-0.2505733E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1573690 magnetization
Broyden mixing:
rms(total) = 0.26097E-02 rms(broyden)= 0.26031E-02
rms(prec ) = 0.32072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
6.9261 3.1524 2.3868 1.7808 1.7808 1.0228 1.0228 1.1840 1.0179 1.0179
0.9141 0.9141 0.7362 0.7362 0.6738 0.3881 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21928.88112657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19737846
PAW double counting = 18935.77843921 -18791.32957698
entropy T*S EENTRO = 0.04614822
eigenvalues EBANDS = -2146.47110125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71645804 eV
energy without entropy = -383.76260626 energy(sigma->0) = -383.73184078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1667983E-02 (-0.2498253E-04)
number of electron 183.9999951 magnetization
augmentation part 6.1572122 magnetization
Broyden mixing:
rms(total) = 0.20796E-02 rms(broyden)= 0.20723E-02
rms(prec ) = 0.26325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
6.9540 3.1772 2.3836 1.7567 1.7567 1.2217 1.0196 1.0196 1.0202 1.0202
0.9095 0.9095 0.7290 0.7290 0.6628 0.3881 0.2772 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21929.22351723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19521574
PAW double counting = 18936.17242322 -18791.72393862
entropy T*S EENTRO = 0.04720629
eigenvalues EBANDS = -2146.12889629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71812602 eV
energy without entropy = -383.76533231 energy(sigma->0) = -383.73386145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3641690E-03 (-0.4727287E-05)
number of electron 183.9999951 magnetization
augmentation part 6.1571726 magnetization
Broyden mixing:
rms(total) = 0.21511E-02 rms(broyden)= 0.21500E-02
rms(prec ) = 0.27134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
6.9460 3.1721 2.3908 1.7366 1.7366 1.2267 1.0084 1.0084 1.0246 1.0246
0.9091 0.9091 0.7251 0.7251 0.6640 0.3881 0.2771 0.4123 0.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21929.28651918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19429261
PAW double counting = 18936.18539135 -18791.73687227
entropy T*S EENTRO = 0.04757574
eigenvalues EBANDS = -2146.06573930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71849019 eV
energy without entropy = -383.76606593 energy(sigma->0) = -383.73434877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2936642E-05 (-0.2860784E-06)
number of electron 183.9999951 magnetization
augmentation part 6.1571726 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15584.70167527
-Hartree energ DENC = -21929.28615019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19429559
PAW double counting = 18936.18675019 -18791.73823230
entropy T*S EENTRO = 0.04757299
eigenvalues EBANDS = -2146.06610441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71848726 eV
energy without entropy = -383.76606025 energy(sigma->0) = -383.73434492
--------------------------------------------------------------------------------------------------------
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 -57.2186 2 -57.2394 3 -57.3686 4 -57.9627 5 -57.8714
6 -58.2847 7 -92.8805 8 -92.9466 9 -93.1575 10 -92.9706
11 -92.9427 12 -93.5822 13 -93.8572 14 -93.3924 15 -93.0202
16 -93.1394 17 -79.1660 18 -79.7054 19 -79.8992 20 -79.5169
21 -80.0475 22 -80.1220 23 -80.8149 24 -80.5386 25 -72.1412
26 -72.3413 27 -72.4961 28 -72.1618 29 -72.6371 30 -72.3942
31 -41.3341 32 -41.2496 33 -43.2813 34 -41.0658 35 -41.0312
36 -41.0908 37 -41.1956 38 -41.1817 39 -41.1812 40 -44.2203
41 -43.7379 42 -39.9122 43 -39.8334 44 -39.9827 45 -39.9689
46 -39.8847 47 -39.9531 48 -43.0428 49 -43.0588 50 -43.1686
51 -43.1833 52 -42.0631 53 -41.9867 54 -43.9366 55 -41.6673
56 -41.6261 57 -41.7048 58 -42.0960 59 -42.0680 60 -42.0441
61 -45.1230 62 -44.9576 63 -40.1530 64 -40.1303 65 -40.1010
66 -40.0778 67 -40.0838 68 -40.0760 69 -43.3841 70 -43.3492
71 -43.1066 72 -43.1251
E-fermi : -5.3489 XC(G=0): -1.0923 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3366 2.00000
2 -24.8036 2.00000
3 -24.5530 2.00000
4 -24.3992 2.00000
5 -24.0266 2.00000
6 -23.9660 2.00000
7 -23.7883 2.00000
8 -23.4180 2.00000
9 -20.8079 2.00000
10 -20.6643 2.00000
11 -20.5373 2.00000
12 -20.4832 2.00000
13 -19.7968 2.00000
14 -19.7063 2.00000
15 -17.5720 2.00000
16 -17.1005 2.00000
17 -16.7894 2.00000
18 -16.6968 2.00000
19 -16.3123 2.00000
20 -15.9886 2.00000
21 -14.1225 2.00000
22 -13.7298 2.00000
23 -13.5197 2.00000
24 -13.0054 2.00000
25 -12.9096 2.00000
26 -12.8788 2.00000
27 -12.7441 2.00000
28 -12.5799 2.00000
29 -12.2355 2.00000
30 -12.0358 2.00000
31 -11.7859 2.00000
32 -11.7460 2.00000
33 -11.6028 2.00000
34 -11.5326 2.00000
35 -11.4777 2.00000
36 -11.4594 2.00000
37 -10.8904 2.00000
38 -10.5246 2.00000
39 -10.4823 2.00000
40 -10.3399 2.00000
41 -10.1325 2.00000
42 -10.0105 2.00000
43 -9.8446 2.00000
44 -9.7860 2.00000
45 -9.7384 2.00000
46 -9.7276 2.00000
47 -9.6492 2.00000
48 -9.5924 2.00000
49 -9.4745 2.00000
50 -9.4483 2.00000
51 -9.3652 2.00000
52 -9.2458 2.00000
53 -9.1430 2.00000
54 -9.1123 2.00000
55 -9.0222 2.00000
56 -8.9354 2.00000
57 -8.8345 2.00000
58 -8.7751 2.00000
59 -8.7653 2.00000
60 -8.5590 2.00000
61 -8.5405 2.00000
62 -8.4934 2.00000
63 -8.3716 2.00000
64 -8.2703 2.00000
65 -8.2356 2.00000
66 -8.1884 2.00000
67 -8.0684 2.00000
68 -7.8740 2.00000
69 -7.8419 2.00000
70 -7.7119 2.00000
71 -7.5590 2.00000
72 -7.5239 2.00000
73 -7.4732 2.00000
74 -7.4235 2.00000
75 -7.3768 2.00000
76 -7.2549 2.00000
77 -7.1728 2.00000
78 -7.1569 2.00000
79 -7.0140 2.00000
80 -6.9292 2.00000
81 -6.7728 2.00000
82 -6.5920 2.00000
83 -6.4886 2.00000
84 -6.4134 2.00000
85 -6.2758 2.00000
86 -6.2409 2.00000
87 -6.2030 2.00000
88 -5.7683 2.01155
89 -5.7212 2.02437
90 -5.5489 2.05029
91 -5.5286 2.02221
92 -5.4812 1.89158
93 -1.0416 -0.00000
94 -0.5796 -0.00000
95 -0.4342 -0.00000
96 -0.3562 -0.00000
97 -0.3238 -0.00000
98 -0.1984 -0.00000
99 -0.1130 -0.00000
100 0.1004 0.00000
101 0.1264 0.00000
102 0.1693 0.00000
103 0.2262 0.00000
104 0.2630 0.00000
105 0.3245 0.00000
106 0.3470 0.00000
107 0.4076 0.00000
108 0.4472 0.00000
109 0.4934 0.00000
110 0.5195 0.00000
111 0.5484 0.00000
112 0.5790 0.00000
113 0.5859 0.00000
114 0.6131 0.00000
115 0.6667 0.00000
116 0.6986 0.00000
117 0.7080 0.00000
118 0.7376 0.00000
119 0.7925 0.00000
120 0.8435 0.00000
121 0.8533 0.00000
122 0.8684 0.00000
123 0.9273 0.00000
124 0.9485 0.00000
125 0.9617 0.00000
126 0.9867 0.00000
127 0.9895 0.00000
128 1.0358 0.00000
129 1.0554 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
10.158 13.507 0.001 -0.003 -0.001 -0.002 0.010 0.005
13.507 17.959 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.297 -0.002 0.001 8.409 0.004 -0.002
-0.003 -0.004 -0.002 -4.293 -0.002 0.004 8.400 0.004
-0.001 -0.002 0.001 -0.002 -4.291 -0.002 0.004 8.398
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4829.50830 5208.02511 5547.15576 1999.16065 930.98976 -2156.55779
Hartree 6591.33641 7282.39388 8056.54564 1725.43750 759.95867 -1976.52252
E(xc) -723.04309 -723.77269 -724.94767 0.69727 0.41084 -0.19143
Local -13355.05398-14467.60077-15639.81995 -3697.61575 -1663.81547 4137.86266
n-local -64.95457 -63.15532 -66.68778 0.70698 0.53186 0.55872
augment 8.16275 9.82134 13.57265 -1.44926 -1.08960 -0.17792
Kinetic 2689.55950 2730.15776 2789.74175 -26.78981 -26.80385 -4.86819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7219431 -11.3679471 -11.6768621 0.1475792 0.1822106 0.1035272
in kB -2.0867368 -2.0237186 -2.0787115 0.0262720 0.0324371 0.0184299
external PRESSURE = -2.0630556 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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-----------------------------------------------------------------------------------------------
-.104E+03 -.618E+02 0.616E+01 0.142E-13 0.298E-12 -.995E-13 0.104E+03 0.619E+02 -.610E+01 -.239E+00 -.213E+00 -.746E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80083 11.02925 6.20445 -0.016277 -0.016024 0.045818
10.66984 8.79201 8.38587 -0.042340 0.017109 -0.015746
13.58696 9.64007 5.91919 -0.027843 0.025098 0.015638
18.92436 12.82296 5.23972 -0.016957 0.035373 0.017234
17.96290 10.93453 7.52406 -0.011399 0.010628 0.017883
19.30014 14.93445 7.54482 -0.003123 0.008416 0.014626
10.09913 10.49628 7.86594 0.164472 0.012664 -0.015007
12.64989 11.24619 6.13962 -0.003869 -0.030252 -0.015348
6.93775 10.54848 8.37962 0.148866 0.128560 -0.057670
5.67526 8.82449 10.50240 0.026433 -0.034321 0.072561
6.36448 7.63815 7.76611 0.030194 -0.080286 0.003198
17.63219 11.57434 5.80181 -0.023178 -0.048954 -0.052211
18.75411 14.59424 5.78754 0.020813 -0.031943 -0.012160
17.46262 9.07855 3.69860 0.007650 -0.110437 0.022542
16.52930 6.38975 4.70028 -0.012024 -0.054803 -0.109545
19.47597 7.00748 4.72503 -0.052088 0.029898 -0.030610
10.49626 11.63173 9.00500 -0.039347 -0.014897 0.003752
8.45362 10.45995 7.75974 -0.219350 -0.008038 0.032238
13.03785 11.94543 7.62264 -0.004856 -0.003108 0.006427
13.04021 12.27388 4.89212 -0.002475 -0.007318 0.016681
16.12348 12.28833 5.71876 0.010268 0.014708 -0.002100
17.65369 10.28304 4.79366 -0.005743 0.083794 0.057945
17.10975 14.88993 5.61430 -0.018016 0.002281 0.002412
19.59004 15.58001 4.73997 -0.008527 0.006144 0.002951
6.34967 8.99017 8.89233 -0.019716 -0.038937 -0.003828
6.18363 8.06283 6.11051 -0.019399 0.020040 -0.010515
4.16231 9.60437 10.80596 -0.006986 0.002572 -0.014449
17.83717 7.51414 4.34478 0.039342 0.054432 -0.005940
20.70716 7.93152 3.95731 0.000047 0.002125 0.004779
15.81039 5.52490 3.39388 0.015848 0.033564 0.057072
10.49982 10.31447 5.42048 0.008431 -0.006821 -0.012650
10.33178 11.99579 5.94987 0.004313 0.006710 -0.005927
11.39175 11.99957 8.86137 0.022764 0.003058 -0.006985
10.40751 8.02070 7.64557 0.006161 -0.002444 0.006506
10.19748 8.51618 9.34111 0.002519 -0.009666 0.002591
11.75939 8.76779 8.53532 0.011459 -0.004277 0.003793
14.66861 9.83319 5.87228 0.016342 -0.012204 0.006740
13.29880 9.15512 4.97424 0.000894 -0.012938 -0.000551
13.40190 8.92930 6.73707 -0.002598 -0.007229 0.004871
13.96018 12.23678 7.71520 0.020043 -0.003908 0.004820
13.99985 12.32619 4.72397 0.019391 -0.018934 0.006479
6.88831 11.43622 9.58295 0.001328 -0.016007 -0.017426
6.07375 11.11492 7.30430 0.000131 -0.011017 0.003693
5.47441 7.36197 10.71780 0.007702 0.019780 -0.008974
6.62156 9.40788 11.49447 -0.003259 -0.000952 -0.015915
7.66409 6.90528 7.85294 -0.025176 0.019999 0.001439
5.23786 6.74246 8.16487 0.002315 0.023834 -0.003771
6.99331 8.35320 5.56861 0.009864 0.004206 -0.003887
5.34293 8.52795 5.77655 0.004070 0.004711 -0.003342
4.13908 10.59642 11.03096 0.003376 0.006753 0.002202
3.32129 9.32956 10.30265 0.003316 -0.000642 0.004883
19.92611 12.45725 5.52149 0.011689 -0.007551 0.003337
18.90218 12.83989 4.13541 -0.006609 -0.002617 -0.013284
16.19323 13.26943 5.64641 0.008620 0.005614 0.003664
18.92641 10.40365 7.56533 -0.003630 -0.000978 0.003516
17.17985 10.22409 7.82961 -0.006951 0.003802 -0.000523
17.99046 11.74534 8.26823 -0.007822 -0.002104 -0.007210
19.14219 15.99014 7.81815 0.001495 -0.008194 -0.002601
20.36801 14.70674 7.68607 -0.003465 -0.001775 -0.004199
18.73053 14.32381 8.26174 0.002105 0.001622 -0.005133
16.79693 15.80710 5.57150 -0.007474 0.002850 0.000396
20.12567 16.29501 5.11635 -0.006461 -0.004686 -0.003612
16.03359 9.03755 3.26972 -0.015136 0.002618 -0.012640
18.33958 9.39771 2.53789 0.011525 0.010869 -0.022210
17.12826 5.37411 5.61551 0.002525 -0.007561 0.014996
15.42649 7.14769 5.34689 -0.029284 0.013239 0.020353
19.75329 7.12960 6.18732 0.006084 0.004574 0.011337
19.58874 5.57946 4.30290 0.010900 -0.002170 0.000974
21.10400 8.74796 4.41250 0.005139 0.001941 -0.005394
20.79575 7.99086 2.94670 -0.001842 0.004195 0.003526
15.14698 5.99173 2.77977 -0.000472 -0.004508 0.000451
16.33482 4.81722 2.88516 0.005259 0.000719 -0.002963
-----------------------------------------------------------------------------------
total drift: -0.026286 -0.016133 -0.016483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7184872561 eV
energy without entropy= -383.7660602488 energy(sigma->0) = -383.73434492
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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
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1 0.670 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.673 0.960 0.316 1.949
9 0.673 0.964 0.274 1.912
10 0.679 0.981 0.236 1.896
11 0.679 0.981 0.237 1.897
12 0.664 0.955 0.333 1.952
13 0.672 0.959 0.317 1.948
14 0.672 0.966 0.278 1.915
15 0.678 0.982 0.236 1.897
16 0.679 0.978 0.238 1.896
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.246 2.940 0.011 4.198
21 1.244 2.945 0.010 4.198
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.172
26 0.962 2.240 0.014 3.216
27 0.965 2.230 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.959 2.244 0.014 3.217
30 0.963 2.236 0.014 3.213
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.162 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 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 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 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
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tot 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 259.692
User time (sec): 255.733
System time (sec): 3.959
Elapsed time (sec): 260.112
Maximum memory used (kb): 2813012.
Average memory used (kb): N/A
Minor page faults: 206982
Major page faults: 0
Voluntary context switches: 4462