./iterations/neb0_image06_iter30_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 02:33:18
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 0.367 0.571 0.412- 31 1.10 32 1.10 8 1.86 7 1.87
2 0.363 0.459 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.458 0.499 0.393- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.624 0.622 0.351- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.591 0.527 0.503- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.344 0.544 0.523- 18 1.65 17 1.66 1 1.87 2 1.87
8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.86 3 1.87
9 0.239 0.547 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.220 0.401 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.581 0.560 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.434 0.249- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.358 0.601 0.599- 33 0.98 7 1.66
18 0.289 0.543 0.516- 9 1.64 7 1.65
19 0.442 0.616 0.506- 40 0.97 8 1.69
20 0.441 0.633 0.325- 41 0.97 8 1.67
21 0.533 0.601 0.383- 54 0.99 12 1.67
22 0.581 0.495 0.321- 12 1.64 14 1.65
23 0.563 0.725 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.317- 62 0.97 13 1.66
25 0.219 0.469 0.591- 9 1.75 10 1.76 11 1.76
26 0.214 0.423 0.405- 48 1.02 49 1.02 11 1.72
27 0.147 0.500 0.719- 50 1.02 51 1.02 10 1.73
28 0.587 0.356 0.292- 14 1.73 16 1.76 15 1.76
29 0.682 0.377 0.265- 69 1.02 70 1.02 16 1.72
30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.620 0.395- 1 1.10
33 0.387 0.620 0.589- 17 0.98
34 0.355 0.421 0.508- 2 1.10
35 0.348 0.445 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.494 0.508 0.390- 3 1.09
38 0.449 0.475 0.330- 3 1.10
39 0.452 0.464 0.448- 3 1.10
40 0.473 0.630 0.513- 19 0.97
41 0.473 0.632 0.310- 20 0.97
42 0.237 0.591 0.637- 9 1.49
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.388 0.713- 10 1.49
45 0.229 0.490 0.765- 10 1.49
46 0.263 0.365 0.522- 11 1.49
47 0.182 0.357 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.446 0.383- 26 1.02
50 0.146 0.550 0.734- 27 1.02
51 0.119 0.486 0.685- 27 1.02
52 0.658 0.604 0.369- 4 1.10
53 0.623 0.622 0.277- 4 1.11
54 0.537 0.650 0.379- 21 0.99
55 0.623 0.500 0.507- 5 1.10
56 0.565 0.492 0.523- 5 1.10
57 0.592 0.568 0.553- 5 1.10
58 0.630 0.780 0.523- 6 1.10
59 0.671 0.716 0.514- 6 1.10
60 0.617 0.697 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.795 0.343- 24 0.97
63 0.527 0.432 0.220- 14 1.49
64 0.604 0.450 0.171- 14 1.49
65 0.563 0.249 0.376- 15 1.49
66 0.506 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.259 0.288- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.685 0.380 0.198- 29 1.02
71 0.497 0.280 0.187- 30 1.02
72 0.537 0.221 0.194- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.367305920 0.570995060 0.412423330
0.363327250 0.459266940 0.557440460
0.458302540 0.498851770 0.393129910
0.624401820 0.621818840 0.350714260
0.591306930 0.527112940 0.503309600
0.635574430 0.727119970 0.504780980
0.344391240 0.544454190 0.522767460
0.428927170 0.580772600 0.407928700
0.239081570 0.547361500 0.556897350
0.197021400 0.460895930 0.698647250
0.219962650 0.401466010 0.516002990
0.581306000 0.559902940 0.388441000
0.617902530 0.710136130 0.387489430
0.574311490 0.434439490 0.248548330
0.543141780 0.299898730 0.314811810
0.641349440 0.330873090 0.316672010
0.357538420 0.601250050 0.598680880
0.289483020 0.542649980 0.515625820
0.442074350 0.616415910 0.506445450
0.441142780 0.633493340 0.325476680
0.532877570 0.600776520 0.383337760
0.580677680 0.495390830 0.321126680
0.562977900 0.725494300 0.376057340
0.645205090 0.759681260 0.317478360
0.219424960 0.469158640 0.591114810
0.213863290 0.422504120 0.405490100
0.146549710 0.499875870 0.718905240
0.586785400 0.356352400 0.291501310
0.682318080 0.377121810 0.265465600
0.519358170 0.256776650 0.227697520
0.357808060 0.535280210 0.359765450
0.352193610 0.619563060 0.395043120
0.387457310 0.619528870 0.588989440
0.354684870 0.420653790 0.508100570
0.347617010 0.445414220 0.621098890
0.399645360 0.458002820 0.567401210
0.494203610 0.507944960 0.390408840
0.449012700 0.474785760 0.329940270
0.451964090 0.463619540 0.447828510
0.473051830 0.629732090 0.513184320
0.472588290 0.632361620 0.309573900
0.237377540 0.591498370 0.637146010
0.210185990 0.575386350 0.485312810
0.190320960 0.387822340 0.712905930
0.228552140 0.490097840 0.764669930
0.263214270 0.364892440 0.521875430
0.182341530 0.356913640 0.542679010
0.240887960 0.437362500 0.369662530
0.185913100 0.446143010 0.383485760
0.145780690 0.549525560 0.733715660
0.118529470 0.486129840 0.685257650
0.657932030 0.603831250 0.369020320
0.622650380 0.622358610 0.277063900
0.537229740 0.649710630 0.379206540
0.623287850 0.500190930 0.506960390
0.564839670 0.491904690 0.522958120
0.591956350 0.567670170 0.552901680
0.630290640 0.779886770 0.522852610
0.671151590 0.715674650 0.514051290
0.616574610 0.696526840 0.552461040
0.552016410 0.771057350 0.372897820
0.663113510 0.795308960 0.342550430
0.526686180 0.432317580 0.219588180
0.603558240 0.450368830 0.170898750
0.563130660 0.249154580 0.376013340
0.506344320 0.337911280 0.358108430
0.650678740 0.336924800 0.414192040
0.645248490 0.259433340 0.288493630
0.695814950 0.417747870 0.295757990
0.685414550 0.379933160 0.198056460
0.497040550 0.279826210 0.187026990
0.536741930 0.221231140 0.194038010
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)
0.36730592 0.57099506 0.41242333
0.36332725 0.45926694 0.55744046
0.45830254 0.49885177 0.39312991
0.62440182 0.62181884 0.35071426
0.59130693 0.52711294 0.50330960
0.63557443 0.72711997 0.50478098
0.34439124 0.54445419 0.52276746
0.42892717 0.58077260 0.40792870
0.23908157 0.54736150 0.55689735
0.19702140 0.46089593 0.69864725
0.21996265 0.40146601 0.51600299
0.58130600 0.55990294 0.38844100
0.61790253 0.71013613 0.38748943
0.57431149 0.43443949 0.24854833
0.54314178 0.29989873 0.31481181
0.64134944 0.33087309 0.31667201
0.35753842 0.60125005 0.59868088
0.28948302 0.54264998 0.51562582
0.44207435 0.61641591 0.50644545
0.44114278 0.63349334 0.32547668
0.53287757 0.60077652 0.38333776
0.58067768 0.49539083 0.32112668
0.56297790 0.72549430 0.37605734
0.64520509 0.75968126 0.31747836
0.21942496 0.46915864 0.59111481
0.21386329 0.42250412 0.40549010
0.14654971 0.49987587 0.71890524
0.58678540 0.35635240 0.29150131
0.68231808 0.37712181 0.26546560
0.51935817 0.25677665 0.22769752
0.35780806 0.53528021 0.35976545
0.35219361 0.61956306 0.39504312
0.38745731 0.61952887 0.58898944
0.35468487 0.42065379 0.50810057
0.34761701 0.44541422 0.62109889
0.39964536 0.45800282 0.56740121
0.49420361 0.50794496 0.39040884
0.44901270 0.47478576 0.32994027
0.45196409 0.46361954 0.44782851
0.47305183 0.62973209 0.51318432
0.47258829 0.63236162 0.30957390
0.23737754 0.59149837 0.63714601
0.21018599 0.57538635 0.48531281
0.19032096 0.38782234 0.71290593
0.22855214 0.49009784 0.76466993
0.26321427 0.36489244 0.52187543
0.18234153 0.35691364 0.54267901
0.24088796 0.43736250 0.36966253
0.18591310 0.44614301 0.38348576
0.14578069 0.54952556 0.73371566
0.11852947 0.48612984 0.68525765
0.65793203 0.60383125 0.36902032
0.62265038 0.62235861 0.27706390
0.53722974 0.64971063 0.37920654
0.62328785 0.50019093 0.50696039
0.56483967 0.49190469 0.52295812
0.59195635 0.56767017 0.55290168
0.63029064 0.77988677 0.52285261
0.67115159 0.71567465 0.51405129
0.61657461 0.69652684 0.55246104
0.55201641 0.77105735 0.37289782
0.66311351 0.79530896 0.34255043
0.52668618 0.43231758 0.21958818
0.60355824 0.45036883 0.17089875
0.56313066 0.24915458 0.37601334
0.50634432 0.33791128 0.35810843
0.65067874 0.33692480 0.41419204
0.64524849 0.25943334 0.28849363
0.69581495 0.41774787 0.29575799
0.68541455 0.37993316 0.19805646
0.49704055 0.27982621 0.18702699
0.53674193 0.22123114 0.19403801
position of ions in cartesian coordinates (Angst):
11.01917760 11.41990120 6.18634995
10.89981750 9.18533880 8.36160690
13.74907620 9.97703540 5.89694865
18.73205460 12.43637680 5.26071390
17.73920790 10.54225880 7.54964400
19.06723290 14.54239940 7.57171470
10.33173720 10.88908380 7.84151190
12.86781510 11.61545200 6.11893050
7.17244710 10.94723000 8.35346025
5.91064200 9.21791860 10.47970875
6.59887950 8.02932020 7.74004485
17.43918000 11.19805880 5.82661500
18.53707590 14.20272260 5.81234145
17.22934470 8.68878980 3.72822495
16.29425340 5.99797460 4.72217715
19.24048320 6.61746180 4.75008015
10.72615260 12.02500100 8.98021320
8.68449060 10.85299960 7.73438730
13.26223050 12.32831820 7.59668175
13.23428340 12.66986680 4.88215020
15.98632710 12.01553040 5.75006640
17.42033040 9.90781660 4.81690020
16.88933700 14.50988600 5.64086010
19.35615270 15.19362520 4.76217540
6.58274880 9.38317280 8.86672215
6.41589870 8.45008240 6.08235150
4.39649130 9.99751740 10.78357860
17.60356200 7.12704800 4.37251965
20.46954240 7.54243620 3.98198400
15.58074510 5.13553300 3.41546280
10.73424180 10.70560420 5.39648175
10.56580830 12.39126120 5.92564680
11.62371930 12.39057740 8.83484160
10.64054610 8.41307580 7.62150855
10.42851030 8.90828440 9.31648335
11.98936080 9.16005640 8.51101815
14.82610830 10.15889920 5.85613260
13.47038100 9.49571520 4.94910405
13.55892270 9.27239080 6.71742765
14.19155490 12.59464180 7.69776480
14.17764870 12.64723240 4.64360850
7.12132620 11.82996740 9.55719015
6.30557970 11.50772700 7.27969215
5.70962880 7.75644680 10.69358895
6.85656420 9.80195680 11.47004895
7.89642810 7.29784880 7.82813145
5.47024590 7.13827280 8.14018515
7.22663880 8.74725000 5.54493795
5.57739300 8.92286020 5.75228640
4.37342070 10.99051120 11.00573490
3.55588410 9.72259680 10.27886475
19.73796090 12.07662500 5.53530480
18.67951140 12.44717220 4.15595850
16.11689220 12.99421260 5.68809810
18.69863550 10.00381860 7.60440585
16.94519010 9.83809380 7.84437180
17.75869050 11.35340340 8.29352520
18.90871920 15.59773540 7.84278915
20.13454770 14.31349300 7.71076935
18.49723830 13.93053680 8.28691560
16.56049230 15.42114700 5.59346730
19.89340530 15.90617920 5.13825645
15.80058540 8.64635160 3.29382270
18.10674720 9.00737660 2.56348125
16.89391980 4.98309160 5.64020010
15.19032960 6.75822560 5.37162645
19.52036220 6.73849600 6.21288060
19.35745470 5.18866680 4.32740445
20.87444850 8.35495740 4.43636985
20.56243650 7.59866320 2.97084690
14.91121650 5.59652420 2.80540485
16.10225790 4.42462280 2.91057015
--------------------------------------------------------------------------------------------------------
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 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2384
Maximum index for augmentation-charges 4251 (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 : 306
total energy-change (2. order) : 0.1627977E+04 (-0.4227788E+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 = 16316.93110391
-Hartree energ DENC = -21833.05790028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26312960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00715875
eigenvalues EBANDS = -926.01627660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1627.97716757 eV
energy without entropy = 1627.97000882 energy(sigma->0) = 1627.97478132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1324657E+04 (-0.1246337E+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 = 16316.93110391
-Hartree energ DENC = -21833.05790028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26312960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04556526
eigenvalues EBANDS = -2250.62036014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.32036002 eV
energy without entropy = 303.36592527 energy(sigma->0) = 303.33554843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6552057E+03 (-0.6489351E+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 = 16316.93110391
-Hartree energ DENC = -21833.05790028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26312960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02101831
eigenvalues EBANDS = -2905.89266525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.88536153 eV
energy without entropy = -351.90637984 energy(sigma->0) = -351.89236763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8101800E+02 (-0.8066868E+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 = 16316.93110391
-Hartree energ DENC = -21833.05790028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26312960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03419364
eigenvalues EBANDS = -2986.92384068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.90336163 eV
energy without entropy = -432.93755527 energy(sigma->0) = -432.91475951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1919688E+01 (-0.1915874E+01)
number of electron 184.0000063 magnetization
augmentation part 8.2877143 magnetization
Broyden mixing:
rms(total) = 0.42579E+01 rms(broyden)= 0.42554E+01
rms(prec ) = 0.44173E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -21833.05790028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26312960
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03439065
eigenvalues EBANDS = -2988.84372539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82304932 eV
energy without entropy = -434.85743997 energy(sigma->0) = -434.83451287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4578121E+02 (-0.1482970E+02)
number of electron 184.0000056 magnetization
augmentation part 6.4106808 magnetization
Broyden mixing:
rms(total) = 0.20784E+01 rms(broyden)= 0.20777E+01
rms(prec ) = 0.21162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22257.62909937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.48724641
PAW double counting = 10126.17184237 -9980.67578616
entropy T*S EENTRO = 0.04286973
eigenvalues EBANDS = -2538.61172422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04184174 eV
energy without entropy = -389.08471146 energy(sigma->0) = -389.05613164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3473054E+01 (-0.1262749E+01)
number of electron 184.0000056 magnetization
augmentation part 6.1112309 magnetization
Broyden mixing:
rms(total) = 0.10365E+01 rms(broyden)= 0.10362E+01
rms(prec ) = 0.10616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
1.2919 1.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22399.03683957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.72041491
PAW double counting = 15054.82643679 -14910.07910468
entropy T*S EENTRO = 0.04916161
eigenvalues EBANDS = -2401.22166580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56878724 eV
energy without entropy = -385.61794885 energy(sigma->0) = -385.58517444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1416259E+01 (-0.2635299E+00)
number of electron 184.0000057 magnetization
augmentation part 6.2113296 magnetization
Broyden mixing:
rms(total) = 0.42324E+00 rms(broyden)= 0.42319E+00
rms(prec ) = 0.44204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
2.2888 1.0774 1.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22470.02526485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64497853
PAW double counting = 17262.47509831 -17117.94069389
entropy T*S EENTRO = 0.02097313
eigenvalues EBANDS = -2332.50042871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15252797 eV
energy without entropy = -384.17350110 energy(sigma->0) = -384.15951902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5767614E+00 (-0.6603622E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1800539 magnetization
Broyden mixing:
rms(total) = 0.93171E-01 rms(broyden)= 0.93095E-01
rms(prec ) = 0.11318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
2.2862 1.0252 1.0252 1.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22553.69248375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89264293
PAW double counting = 18956.78041945 -18812.56604449
entropy T*S EENTRO = 0.03018194
eigenvalues EBANDS = -2252.19329213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57576656 eV
energy without entropy = -383.60594850 energy(sigma->0) = -383.58582721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4834322E-01 (-0.1727224E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1684146 magnetization
Broyden mixing:
rms(total) = 0.88440E-01 rms(broyden)= 0.88275E-01
rms(prec ) = 0.10411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.2795 1.2861 0.9873 0.9873 0.5604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22575.02628860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41976832
PAW double counting = 19008.02205387 -18863.75770892
entropy T*S EENTRO = 0.03097893
eigenvalues EBANDS = -2231.38903645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52742335 eV
energy without entropy = -383.55840228 energy(sigma->0) = -383.53774966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1496405E-01 (-0.1248249E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1673623 magnetization
Broyden mixing:
rms(total) = 0.61841E-01 rms(broyden)= 0.61645E-01
rms(prec ) = 0.77737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
2.1475 1.7579 1.1150 1.1150 0.8667 0.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22581.34110479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52538379
PAW double counting = 19007.78945424 -18863.49873583
entropy T*S EENTRO = 0.03085343
eigenvalues EBANDS = -2225.19111966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51245930 eV
energy without entropy = -383.54331273 energy(sigma->0) = -383.52274378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2633121E-01 (-0.1812097E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1701797 magnetization
Broyden mixing:
rms(total) = 0.34873E-01 rms(broyden)= 0.34864E-01
rms(prec ) = 0.50193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
2.5835 2.5835 1.0777 1.0777 1.0248 0.7678 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22599.00558221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80481747
PAW double counting = 18991.37382000 -18847.01481842
entropy T*S EENTRO = 0.03005828
eigenvalues EBANDS = -2207.84723272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48612809 eV
energy without entropy = -383.51618637 energy(sigma->0) = -383.49614752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1777091E-01 (-0.2507138E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1667221 magnetization
Broyden mixing:
rms(total) = 0.20406E-01 rms(broyden)= 0.20353E-01
rms(prec ) = 0.30455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
2.6869 2.6869 1.2024 1.2024 1.0515 1.0515 0.7995 0.4470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22623.48695480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23220404
PAW double counting = 18982.99469232 -18838.58382881
entropy T*S EENTRO = 0.02913309
eigenvalues EBANDS = -2183.82641253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46835718 eV
energy without entropy = -383.49749027 energy(sigma->0) = -383.47806821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9055902E-02 (-0.2050884E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1605200 magnetization
Broyden mixing:
rms(total) = 0.16939E-01 rms(broyden)= 0.16917E-01
rms(prec ) = 0.23090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
3.2702 2.5175 1.2617 1.2617 0.9914 0.9914 0.8945 0.8009 0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22636.46553968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39148241
PAW double counting = 18965.44473092 -18821.03459642
entropy T*S EENTRO = 0.03030124
eigenvalues EBANDS = -2171.01660105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47741308 eV
energy without entropy = -383.50771432 energy(sigma->0) = -383.48751350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6413837E-02 (-0.4903291E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1616926 magnetization
Broyden mixing:
rms(total) = 0.12277E-01 rms(broyden)= 0.12266E-01
rms(prec ) = 0.16821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
3.4920 2.4053 1.8896 1.0954 1.0954 1.1512 1.1512 0.9362 0.7373 0.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22643.84620850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44324396
PAW double counting = 18945.59574441 -18801.16934933
entropy T*S EENTRO = 0.02893428
eigenvalues EBANDS = -2163.70900125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48382692 eV
energy without entropy = -383.51276120 energy(sigma->0) = -383.49347168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1185487E-01 (-0.3249410E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1617851 magnetization
Broyden mixing:
rms(total) = 0.77359E-02 rms(broyden)= 0.77230E-02
rms(prec ) = 0.11061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5846
5.0105 2.5890 2.4400 1.0326 1.0326 1.0889 1.0889 0.9342 0.9342 0.8301
0.4496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22650.82197205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49528679
PAW double counting = 18943.46289080 -18799.03561539
entropy T*S EENTRO = 0.02719788
eigenvalues EBANDS = -2156.79627933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49568179 eV
energy without entropy = -383.52287967 energy(sigma->0) = -383.50474775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9324406E-02 (-0.2445819E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1625806 magnetization
Broyden mixing:
rms(total) = 0.61637E-02 rms(broyden)= 0.61602E-02
rms(prec ) = 0.78242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
5.5812 2.7544 2.3710 1.1155 1.1155 1.2027 1.1094 1.1094 0.9275 0.9275
0.7632 0.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22656.48604886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50762142
PAW double counting = 18931.06059681 -18786.62671331
entropy T*S EENTRO = 0.02635757
eigenvalues EBANDS = -2151.15962933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50500620 eV
energy without entropy = -383.53136377 energy(sigma->0) = -383.51379206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6102217E-02 (-0.1485821E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1617074 magnetization
Broyden mixing:
rms(total) = 0.43555E-02 rms(broyden)= 0.43485E-02
rms(prec ) = 0.56443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
5.8058 2.8451 2.3724 1.2742 1.0656 1.0656 1.1618 1.1618 0.9190 0.9190
0.4497 0.7623 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22658.09962862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51090627
PAW double counting = 18933.00409262 -18788.57067301
entropy T*S EENTRO = 0.02630323
eigenvalues EBANDS = -2149.55491841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51110842 eV
energy without entropy = -383.53741165 energy(sigma->0) = -383.51987616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4807802E-02 (-0.2743998E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1615012 magnetization
Broyden mixing:
rms(total) = 0.31775E-02 rms(broyden)= 0.31769E-02
rms(prec ) = 0.42609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
6.6311 3.1522 2.2670 2.2670 1.0375 1.0375 1.2257 1.2257 0.9944 0.9944
0.4497 0.9125 0.7677 0.7677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22658.64882915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50435906
PAW double counting = 18937.57605352 -18793.14244455
entropy T*S EENTRO = 0.02608640
eigenvalues EBANDS = -2149.00395101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51591622 eV
energy without entropy = -383.54200262 energy(sigma->0) = -383.52461169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6060090E-02 (-0.5253699E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1616271 magnetization
Broyden mixing:
rms(total) = 0.15824E-02 rms(broyden)= 0.15811E-02
rms(prec ) = 0.22945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
7.1906 3.6658 2.4466 2.4466 1.0172 1.0172 0.4497 1.1683 1.1683 1.0031
1.0031 0.9976 0.9976 0.8413 0.7682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.39017649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49359167
PAW double counting = 18942.94554373 -18798.51021605
entropy T*S EENTRO = 0.02582714
eigenvalues EBANDS = -2148.25935581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52197631 eV
energy without entropy = -383.54780345 energy(sigma->0) = -383.53058535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2471642E-02 (-0.2916483E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1615726 magnetization
Broyden mixing:
rms(total) = 0.13671E-02 rms(broyden)= 0.13661E-02
rms(prec ) = 0.17362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7377
7.4242 3.8385 2.4868 2.4868 1.0043 1.0043 1.2796 1.2796 1.2119 0.4497
1.0118 1.0118 0.8933 0.8933 0.7636 0.7636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.66571730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49146135
PAW double counting = 18944.38759461 -18799.95196054
entropy T*S EENTRO = 0.02573573
eigenvalues EBANDS = -2147.98437131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52444795 eV
energy without entropy = -383.55018368 energy(sigma->0) = -383.53302653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8606803E-03 (-0.8310900E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1613789 magnetization
Broyden mixing:
rms(total) = 0.10031E-02 rms(broyden)= 0.10021E-02
rms(prec ) = 0.12796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
7.5555 4.0035 2.5279 2.5279 0.9764 0.9764 1.2660 1.2660 1.2311 0.4497
1.0124 1.0124 0.9477 0.9477 0.7842 0.8560 0.8560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.68772274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49101137
PAW double counting = 18942.99952052 -18798.56404430
entropy T*S EENTRO = 0.02570776
eigenvalues EBANDS = -2147.96259075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52530863 eV
energy without entropy = -383.55101639 energy(sigma->0) = -383.53387788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4571544E-03 (-0.1081506E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1614143 magnetization
Broyden mixing:
rms(total) = 0.66670E-03 rms(broyden)= 0.66651E-03
rms(prec ) = 0.91654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8345
8.1721 4.8250 2.6054 2.6054 2.0880 1.0076 1.0076 1.3185 1.3185 0.4497
1.1460 1.1460 0.9731 0.9731 0.8908 0.8908 0.7838 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.67199905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48975272
PAW double counting = 18942.76460329 -18798.32898958
entropy T*S EENTRO = 0.02568274
eigenvalues EBANDS = -2147.97762541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52576579 eV
energy without entropy = -383.55144853 energy(sigma->0) = -383.53432670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6330199E-03 (-0.4433066E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1614197 magnetization
Broyden mixing:
rms(total) = 0.48038E-03 rms(broyden)= 0.48008E-03
rms(prec ) = 0.58025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8346
8.2443 5.2488 2.8673 2.5976 2.2100 0.9934 0.9934 1.0939 1.0939 1.2985
1.2985 0.4497 0.9500 0.9500 1.0437 1.0437 0.8985 0.7909 0.7909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.66063193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48880452
PAW double counting = 18941.52045988 -18797.08497462
entropy T*S EENTRO = 0.02564811
eigenvalues EBANDS = -2147.98851428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52639881 eV
energy without entropy = -383.55204692 energy(sigma->0) = -383.53494818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1414634E-03 (-0.1970414E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1614080 magnetization
Broyden mixing:
rms(total) = 0.38619E-03 rms(broyden)= 0.38582E-03
rms(prec ) = 0.45199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8289
8.4148 5.4701 3.0732 2.5626 1.9871 1.7940 1.2084 1.2084 1.0052 1.0052
1.1703 1.1703 0.4497 0.9660 0.9660 0.9014 0.9014 0.8163 0.8163 0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.63567128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48909451
PAW double counting = 18941.01860730 -18796.58316145
entropy T*S EENTRO = 0.02563890
eigenvalues EBANDS = -2148.01385776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52654027 eV
energy without entropy = -383.55217917 energy(sigma->0) = -383.53508657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9203208E-04 (-0.4590592E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1613963 magnetization
Broyden mixing:
rms(total) = 0.38978E-03 rms(broyden)= 0.38968E-03
rms(prec ) = 0.42762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8122
8.6224 5.6117 3.0908 2.6037 2.2044 1.6434 1.3232 1.3232 0.9933 0.9933
0.4497 1.0861 1.0861 1.0169 1.0169 0.8715 0.8715 0.7960 0.7960 0.8283
0.8283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.61901476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48902555
PAW double counting = 18940.96715893 -18796.53168303
entropy T*S EENTRO = 0.02562532
eigenvalues EBANDS = -2148.03055382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52663230 eV
energy without entropy = -383.55225762 energy(sigma->0) = -383.53517407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3423724E-04 (-0.2701795E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1614127 magnetization
Broyden mixing:
rms(total) = 0.34938E-03 rms(broyden)= 0.34931E-03
rms(prec ) = 0.37802E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7833
8.6785 5.7248 3.1212 2.4346 2.4346 1.5245 1.3450 1.3450 0.9955 0.9955
1.0420 1.0420 0.4497 1.0592 1.0592 0.9780 0.9780 0.8935 0.8935 0.7910
0.7910 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.61532379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48902295
PAW double counting = 18941.05064312 -18796.61519564
entropy T*S EENTRO = 0.02562256
eigenvalues EBANDS = -2148.03424524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52666654 eV
energy without entropy = -383.55228910 energy(sigma->0) = -383.53520739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2144266E-04 (-0.1321272E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1614216 magnetization
Broyden mixing:
rms(total) = 0.16472E-03 rms(broyden)= 0.16463E-03
rms(prec ) = 0.19481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
8.9310 6.1752 3.7040 2.4883 2.4883 1.9751 1.1780 1.1780 1.4108 1.4108
1.0051 1.0051 0.4497 1.0695 1.0695 0.9514 0.9514 0.8553 0.8553 0.8479
0.7904 0.8129 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.61325930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48911092
PAW double counting = 18941.26864423 -18796.83321909
entropy T*S EENTRO = 0.02562069
eigenvalues EBANDS = -2148.03639494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52668798 eV
energy without entropy = -383.55230867 energy(sigma->0) = -383.53522821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4224231E-04 (-0.2633298E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1614335 magnetization
Broyden mixing:
rms(total) = 0.14840E-03 rms(broyden)= 0.14829E-03
rms(prec ) = 0.16130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
9.0215 6.4819 3.9594 2.5137 2.5137 2.2613 1.1521 1.1521 0.9964 0.9964
1.3110 1.3110 0.4497 1.0521 1.0521 1.1439 1.0298 1.0298 0.9102 0.9102
0.8326 0.8164 0.7626 0.7626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.59562972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48902181
PAW double counting = 18941.38868481 -18796.95323577
entropy T*S EENTRO = 0.02561602
eigenvalues EBANDS = -2148.05399689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52673022 eV
energy without entropy = -383.55234624 energy(sigma->0) = -383.53526890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1118519E-04 (-0.6750550E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1614360 magnetization
Broyden mixing:
rms(total) = 0.13256E-03 rms(broyden)= 0.13254E-03
rms(prec ) = 0.14175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8632
8.9806 6.7044 4.1512 2.5995 2.5995 1.9194 1.9194 1.3086 1.3086 1.0039
1.0039 1.2953 1.2953 0.4497 1.1033 1.1033 0.9939 0.9939 0.9362 0.9362
0.8202 0.8202 0.7767 0.7780 0.7780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.59172784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48902615
PAW double counting = 18941.41219383 -18796.97672288
entropy T*S EENTRO = 0.02561541
eigenvalues EBANDS = -2148.05793558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52674141 eV
energy without entropy = -383.55235682 energy(sigma->0) = -383.53527988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1086304E-04 (-0.8485186E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1614213 magnetization
Broyden mixing:
rms(total) = 0.10758E-03 rms(broyden)= 0.10750E-03
rms(prec ) = 0.11407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
8.9538 7.1042 4.3501 2.6773 2.6773 2.0620 1.8796 1.1843 1.1843 1.5403
1.5403 1.0029 1.0029 0.4497 1.0635 1.0635 1.0209 1.0209 0.9524 0.9524
0.8779 0.8779 0.7739 0.7739 0.7646 0.7646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.58834522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48912398
PAW double counting = 18941.43010706 -18796.99464257
entropy T*S EENTRO = 0.02561545
eigenvalues EBANDS = -2148.06142047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52675227 eV
energy without entropy = -383.55236772 energy(sigma->0) = -383.53529075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5180278E-05 (-0.3523401E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1614213 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16316.93110391
-Hartree energ DENC = -22659.58405518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48903059
PAW double counting = 18941.49712597 -18797.06166152
entropy T*S EENTRO = 0.02561430
eigenvalues EBANDS = -2148.06562111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52675745 eV
energy without entropy = -383.55237175 energy(sigma->0) = -383.53529555
--------------------------------------------------------------------------------------------------------
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 -57.1225 2 -57.1931 3 -57.2480 4 -58.0693 5 -57.9624
6 -58.3990 7 -92.7997 8 -92.8939 9 -92.9919 10 -92.7732
11 -92.7386 12 -93.6721 13 -94.0062 14 -93.5361 15 -93.1951
16 -93.2818 17 -79.1454 18 -79.5780 19 -79.8510 20 -79.4942
21 -80.0581 22 -80.2510 23 -81.0347 24 -80.6582 25 -71.8826
26 -72.1032 27 -72.2584 28 -72.3426 29 -72.7868 30 -72.6137
31 -41.2653 32 -41.1726 33 -43.2304 34 -41.0101 35 -40.9765
36 -41.0452 37 -41.1079 38 -41.1246 39 -41.1291 40 -44.1775
41 -43.7856 42 -39.7830 43 -39.6953 44 -39.8124 45 -39.8042
46 -39.7178 47 -39.7570 48 -42.8288 49 -42.8455 50 -42.9581
51 -42.9709 52 -42.1658 53 -42.1037 54 -43.9302 55 -41.7507
56 -41.6916 57 -41.7893 58 -42.2154 59 -42.1850 60 -42.1688
61 -45.3151 62 -45.0833 63 -40.2629 64 -40.2263 65 -40.2432
66 -40.2077 67 -40.2121 68 -40.2121 69 -43.5202 70 -43.4729
71 -43.3114 72 -43.3347
E-fermi : -5.1112 XC(G=0): -1.0254 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5523 2.00000
2 -24.9649 2.00000
3 -24.6266 2.00000
4 -24.3527 2.00000
5 -24.1183 2.00000
6 -23.8851 2.00000
7 -23.7579 2.00000
8 -23.3526 2.00000
9 -20.9583 2.00000
10 -20.7398 2.00000
11 -20.4334 2.00000
12 -20.2590 2.00000
13 -19.9744 2.00000
14 -19.4513 2.00000
15 -17.6947 2.00000
16 -17.2003 2.00000
17 -16.8047 2.00000
18 -16.7461 2.00000
19 -16.2530 2.00000
20 -15.9331 2.00000
21 -14.2992 2.00000
22 -13.8965 2.00000
23 -13.3896 2.00000
24 -13.1708 2.00000
25 -13.1159 2.00000
26 -12.7497 2.00000
27 -12.6983 2.00000
28 -12.6585 2.00000
29 -12.2082 2.00000
30 -12.0768 2.00000
31 -11.9205 2.00000
32 -11.7440 2.00000
33 -11.6843 2.00000
34 -11.4263 2.00000
35 -11.3347 2.00000
36 -11.2383 2.00000
37 -11.0578 2.00000
38 -10.6599 2.00000
39 -10.4955 2.00000
40 -10.3211 2.00000
41 -10.2734 2.00000
42 -10.1663 2.00000
43 -9.9922 2.00000
44 -9.8752 2.00000
45 -9.8188 2.00000
46 -9.7187 2.00000
47 -9.6311 2.00000
48 -9.5817 2.00000
49 -9.5380 2.00000
50 -9.4907 2.00000
51 -9.3151 2.00000
52 -9.2560 2.00000
53 -9.1391 2.00000
54 -9.0617 2.00000
55 -8.9380 2.00000
56 -8.9232 2.00000
57 -8.8991 2.00000
58 -8.8429 2.00000
59 -8.6408 2.00000
60 -8.6174 2.00000
61 -8.4973 2.00000
62 -8.4400 2.00000
63 -8.4009 2.00000
64 -8.3815 2.00000
65 -8.3457 2.00000
66 -8.1447 2.00000
67 -7.9467 2.00000
68 -7.9189 2.00000
69 -7.7687 2.00000
70 -7.6816 2.00000
71 -7.6610 2.00000
72 -7.5995 2.00000
73 -7.4368 2.00000
74 -7.3300 2.00000
75 -7.3014 2.00000
76 -7.2838 2.00000
77 -7.2368 2.00000
78 -7.1127 2.00000
79 -7.0874 2.00000
80 -6.8831 2.00000
81 -6.6578 2.00000
82 -6.5142 2.00000
83 -6.4925 2.00000
84 -6.4293 2.00000
85 -6.4080 2.00000
86 -6.2508 2.00000
87 -6.0080 2.00000
88 -5.9132 2.00000
89 -5.7249 2.00013
90 -5.6639 2.00066
91 -5.3293 2.06431
92 -5.2557 1.93491
93 -1.1406 -0.00000
94 -0.7010 -0.00000
95 -0.4544 -0.00000
96 -0.4338 -0.00000
97 -0.2855 -0.00000
98 -0.2313 -0.00000
99 -0.0853 -0.00000
100 0.0380 -0.00000
101 0.0634 -0.00000
102 0.0848 -0.00000
103 0.1339 -0.00000
104 0.2552 0.00000
105 0.3015 0.00000
106 0.3448 0.00000
107 0.3887 0.00000
108 0.4641 0.00000
109 0.5046 0.00000
110 0.5288 0.00000
111 0.5538 0.00000
112 0.6232 0.00000
113 0.6295 0.00000
114 0.6978 0.00000
115 0.7027 0.00000
116 0.7377 0.00000
117 0.7676 0.00000
118 0.8140 0.00000
119 0.8491 0.00000
120 0.8747 0.00000
121 0.8865 0.00000
122 0.9194 0.00000
123 0.9531 0.00000
124 0.9664 0.00000
125 0.9833 0.00000
126 1.0235 0.00000
127 1.0478 0.00000
128 1.0735 0.00000
129 1.1041 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
10.152 13.499 0.001 -0.003 -0.001 -0.002 0.009 0.004
13.499 17.949 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.001 0.001 -4.292 -0.002 0.001 8.398 0.004 -0.002
-0.003 -0.004 -0.002 -4.288 -0.002 0.004 8.390 0.003
-0.001 -0.002 0.001 -0.002 -4.285 -0.002 0.003 8.386
-0.002 -0.002 8.398 0.004 -0.002 -18.567 -0.008 0.005
0.009 0.012 0.004 8.390 0.003 -0.008 -18.551 -0.007
0.004 0.006 -0.002 0.003 8.386 0.005 -0.007 -18.544
total augmentation occupancy for first ion, spin component: 1
7.320 -3.111 0.055 -0.171 -0.098 0.008 -0.027 -0.015
-3.111 1.348 -0.040 0.139 0.075 -0.004 0.015 0.008
0.055 -0.040 1.596 -0.003 0.001 0.140 0.004 -0.003
-0.171 0.139 -0.003 1.602 -0.011 0.004 0.130 0.003
-0.098 0.075 0.001 -0.011 1.604 -0.003 0.003 0.126
0.008 -0.004 0.140 0.004 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.004 0.130 0.003 0.001 0.011 0.000
-0.015 0.008 -0.003 0.003 0.126 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4614.48066 5754.73695 5947.70111 1651.63708 975.48837 -2196.71212
Hartree 6367.40073 7814.42190 8477.75590 1391.77612 803.50259 -2013.52773
E(xc) -723.20288 -723.94248 -725.23794 0.72694 0.41217 -0.20960
Local -12916.50959-15545.97134-16461.34942 -3018.10423 -1751.36726 4214.23226
n-local -66.13685 -62.52842 -66.52150 0.35197 0.38106 0.52002
augment 8.28091 9.73891 13.50890 -1.28760 -1.10626 -0.09581
Kinetic 2694.10611 2729.37143 2789.87198 -23.32912 -27.44053 -4.37966
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8181615 -11.4103047 -11.5082293 1.7711491 -0.1298568 -0.1726493
in kB -1.5698065 -2.0312591 -2.0486916 0.3152994 -0.0231171 -0.0307350
external PRESSURE = -1.8832524 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
-----------------------------------------------------------------------------------------------
0.120E+03 -.336E+02 0.113E+03 -.118E+03 0.330E+02 -.110E+03 -.132E+01 0.634E+00 -.308E+01 -.369E-04 0.868E-05 0.477E-05
0.203E+01 0.155E+03 -.775E+02 -.317E+01 -.152E+03 0.767E+02 0.116E+01 -.292E+01 0.905E+00 -.158E-04 -.233E-04 -.399E-04
0.366E+02 0.133E+03 0.289E+02 -.378E+02 -.131E+03 -.284E+02 0.121E+01 -.263E+01 -.474E+00 -.578E-04 -.154E-05 -.194E-04
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0.924E+02 -.204E+03 -.279E+03 -.119E+03 0.211E+03 0.306E+03 0.267E+02 -.749E+01 -.266E+02 0.309E-04 0.666E-04 -.107E-03
0.174E+03 -.656E+02 0.656E+02 -.175E+03 0.636E+02 -.800E+02 0.994E+00 0.207E+01 0.144E+02 -.141E-06 0.532E-04 -.145E-03
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0.540E+02 -.720E+02 0.392E+02 -.562E+02 0.767E+02 -.405E+02 0.219E+01 -.466E+01 0.129E+01 -.168E-05 -.121E-05 0.807E-05
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0.899E+01 0.674E+02 -.422E+02 -.100E+02 -.710E+02 0.462E+02 0.888E+00 0.349E+01 -.402E+01 -.116E-04 -.254E-04 0.138E-04
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0.546E+02 -.403E+02 0.319E+02 -.564E+02 0.414E+02 -.341E+02 0.180E+01 -.117E+01 0.224E+01 0.147E-04 0.117E-04 0.449E-05
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0.486E+02 0.504E+02 -.472E+01 -.509E+02 -.522E+02 0.553E+01 0.231E+01 0.187E+01 -.804E+00 0.811E-05 0.279E-04 0.211E-04
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0.887E+02 -.228E+02 0.489E+02 -.946E+02 0.260E+02 -.513E+02 0.594E+01 -.325E+01 0.238E+01 -.195E-04 0.514E-04 0.232E-04
0.339E+02 -.795E+02 -.319E+02 -.341E+02 0.864E+02 0.336E+02 0.166E+00 -.698E+01 -.168E+01 0.863E-05 -.157E-04 -.408E-04
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0.572E+01 -.873E+02 0.935E+01 -.490E+01 0.949E+02 -.984E+01 -.772E+00 -.758E+01 0.481E+00 0.193E-04 0.757E-04 -.972E-05
-.780E+02 0.387E+02 -.391E+02 0.826E+02 -.414E+02 0.394E+02 -.465E+01 0.266E+01 -.313E+00 0.521E-04 -.112E-04 0.114E-04
0.171E+02 0.517E+02 -.564E+02 -.210E+02 -.551E+02 0.578E+02 0.387E+01 0.346E+01 -.148E+01 -.133E-05 -.226E-04 0.237E-04
-.252E+02 -.289E+02 -.777E+02 0.253E+02 0.328E+02 0.814E+02 -.820E-01 -.390E+01 -.367E+01 0.229E-04 0.253E-04 0.269E-04
-.159E+02 -.772E+02 -.412E+02 0.151E+02 0.823E+02 0.426E+02 0.766E+00 -.513E+01 -.140E+01 -.381E-06 -.152E-04 -.369E-05
-.873E+02 -.607E+01 -.332E+02 0.925E+02 0.495E+01 0.340E+02 -.523E+01 0.112E+01 -.742E+00 -.831E-05 -.341E-05 -.193E-05
-.279E+00 0.614E+01 -.712E+02 -.249E+01 -.911E+01 0.748E+02 0.277E+01 0.297E+01 -.356E+01 0.162E-04 0.153E-04 -.573E-05
0.406E+02 -.124E+03 0.901E+01 -.435E+02 0.132E+03 -.948E+01 0.302E+01 -.776E+01 0.463E+00 -.372E-05 0.500E-04 0.883E-06
-.829E+02 -.965E+02 -.178E+02 0.876E+02 0.103E+03 0.208E+02 -.471E+01 -.620E+01 -.300E+01 -.270E-04 -.309E-04 -.486E-05
0.350E+02 0.994E+01 0.464E+02 -.379E+02 -.998E+01 -.473E+02 0.295E+01 0.435E-01 0.909E+00 0.419E-05 -.128E-04 -.831E-05
-.319E+02 -.448E+01 0.642E+02 0.337E+02 0.514E+01 -.666E+02 -.181E+01 -.661E+00 0.241E+01 0.110E-04 0.187E-05 -.810E-05
-.127E+02 0.539E+02 -.349E+02 0.139E+02 -.560E+02 0.368E+02 -.117E+01 0.211E+01 -.191E+01 -.385E-05 -.183E-04 0.951E-06
0.340E+02 0.192E+02 -.230E+02 -.363E+02 -.177E+02 0.244E+02 0.232E+01 -.157E+01 -.139E+01 -.677E-06 -.336E-04 -.567E-05
-.375E+02 0.242E+02 -.494E+02 0.381E+02 -.240E+02 0.524E+02 -.573E+00 -.220E+00 -.301E+01 0.231E-04 -.130E-04 0.168E-04
-.324E+02 0.596E+02 0.875E+01 0.327E+02 -.626E+02 -.960E+01 -.280E+00 0.294E+01 0.845E+00 0.561E-05 -.173E-04 -.231E-05
-.759E+02 -.480E+02 -.251E+02 0.789E+02 0.537E+02 0.284E+02 -.296E+01 -.575E+01 -.327E+01 0.454E-04 0.305E-04 0.242E-04
-.477E+02 0.622E+01 0.874E+02 0.484E+02 -.587E+01 -.946E+02 -.714E+00 -.347E+00 0.718E+01 0.244E-04 -.104E-05 -.385E-04
0.602E+02 -.448E+01 0.610E+02 -.651E+02 0.772E+01 -.653E+02 0.484E+01 -.323E+01 0.428E+01 0.315E-04 -.477E-04 0.255E-04
-.311E+02 0.781E+02 0.505E+02 0.348E+02 -.833E+02 -.541E+02 -.365E+01 0.513E+01 0.354E+01 -.250E-04 0.853E-05 0.116E-04
-----------------------------------------------------------------------------------------------
-.105E+03 -.539E+02 0.673E+01 -.178E-12 0.384E-12 0.107E-12 0.105E+03 0.539E+02 -.672E+01 0.135E-02 0.976E-03 -.962E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01918 11.41990 6.18635 0.097101 0.026999 -0.056976
10.89982 9.18534 8.36161 0.017267 -0.026921 0.009441
13.74908 9.97704 5.89695 0.015085 -0.002884 0.012182
18.73205 12.43638 5.26071 0.018656 -0.019592 0.001780
17.73921 10.54226 7.54964 -0.008254 0.005354 -0.002911
19.06723 14.54240 7.57171 0.023957 -0.003072 -0.001429
10.33174 10.88908 7.84151 -0.110716 -0.020941 0.018258
12.86782 11.61545 6.11893 -0.062615 0.034968 0.009521
7.17245 10.94723 8.35346 -0.030791 -0.153953 0.031722
5.91064 9.21792 10.47971 -0.033655 0.038944 -0.063210
6.59888 8.02932 7.74004 -0.029387 0.059071 -0.007293
17.43918 11.19806 5.82662 0.005370 0.055897 0.023108
18.53708 14.20272 5.81234 0.041063 0.042630 -0.016330
17.22934 8.68879 3.72822 -0.014432 0.129182 -0.012713
16.29425 5.99797 4.72218 0.016299 0.036841 0.058281
19.24048 6.61746 4.75008 0.016966 -0.009092 0.028808
10.72615 12.02500 8.98021 0.033147 0.029192 0.024302
8.68449 10.85300 7.73439 -0.050113 0.012020 0.021399
13.26223 12.32832 7.59668 0.009346 -0.085310 0.023608
13.23428 12.66987 4.88215 -0.049714 -0.105793 -0.023439
15.98633 12.01553 5.75007 0.080853 -0.096584 0.024334
17.42033 9.90782 4.81690 -0.048456 0.000289 -0.038352
16.88934 14.50989 5.64086 0.085182 0.031087 -0.001910
19.35615 15.19363 4.76218 0.035680 0.033342 -0.018646
6.58275 9.38317 8.86672 0.021648 0.051765 -0.001511
6.41590 8.45008 6.08235 0.003400 -0.011619 -0.003700
4.39649 9.99752 10.78358 0.003632 -0.004985 0.014629
17.60356 7.12705 4.37252 -0.011043 -0.034810 0.025173
20.46954 7.54244 3.98198 -0.001488 0.015361 -0.052477
15.58075 5.13553 3.41546 0.016841 0.032172 0.036054
10.73424 10.70560 5.39648 -0.058432 -0.010639 0.002316
10.56581 12.39126 5.92565 -0.044694 0.001551 0.003773
11.62372 12.39058 8.83484 -0.015120 -0.013377 0.002112
10.64055 8.41308 7.62151 -0.013524 0.007884 -0.005751
10.42851 8.90828 9.31648 -0.014983 -0.002929 0.011076
11.98936 9.16006 8.51102 0.013191 0.004512 0.010740
14.82611 10.15890 5.85613 -0.018021 -0.088746 0.003442
13.47038 9.49572 4.94910 -0.111461 -0.036960 -0.017077
13.55892 9.27239 6.71743 -0.120906 -0.024786 0.010664
14.19155 12.59464 7.69776 -0.014651 -0.068167 -0.027513
14.17765 12.64723 4.64361 0.019590 -0.078301 -0.038915
7.12133 11.82997 9.55719 0.005802 0.027529 0.008824
6.30558 11.50773 7.27969 -0.005865 0.023535 -0.023087
5.70963 7.75645 10.69359 0.010662 -0.007888 0.005296
6.85656 9.80196 11.47005 0.010738 0.004910 0.010650
7.89643 7.29785 7.82813 0.012339 -0.014122 -0.007003
5.47025 7.13827 8.14019 0.000328 -0.004037 0.002876
7.22664 8.74725 5.54494 -0.004539 0.005136 0.008997
5.57739 8.92286 5.75229 0.018348 -0.005248 0.010640
4.37342 10.99051 11.00573 0.008505 -0.012934 -0.007309
3.55588 9.72260 10.27886 0.030468 0.005018 0.011485
19.73796 12.07662 5.53530 0.026557 0.052753 -0.051884
18.67951 12.44717 4.15596 0.074044 0.011414 0.027277
16.11689 12.99421 5.68810 0.048411 0.074417 -0.005927
18.69864 10.00382 7.60441 -0.022495 0.011852 0.008126
16.94519 9.83809 7.84437 0.011414 0.025033 -0.027181
17.75869 11.35340 8.29353 0.013145 -0.006332 0.005976
18.90872 15.59774 7.84279 0.002269 0.008554 0.007896
20.13455 14.31349 7.71077 0.015751 0.002847 0.027305
18.49724 13.93054 8.28692 0.000492 -0.000895 -0.007196
16.56049 15.42115 5.59347 0.026769 -0.005502 -0.005719
19.89341 15.90618 5.13826 0.031351 0.049312 -0.004034
15.80059 8.64635 3.29382 0.015366 0.006175 0.016463
18.10675 9.00738 2.56348 -0.012969 -0.003632 0.031158
16.89392 4.98309 5.64020 -0.008176 0.009464 -0.014722
15.19033 6.75823 5.37163 0.001274 -0.007075 -0.014826
19.52036 6.73850 6.21288 -0.007055 0.004697 -0.006575
19.35745 5.18867 4.32740 -0.009893 0.019993 -0.000571
20.87445 8.35496 4.43637 0.013751 0.008660 0.009062
20.56244 7.59866 2.97085 -0.003302 -0.001194 0.030106
14.91122 5.59652 2.80540 -0.036670 0.007417 -0.031207
16.10226 4.42462 2.91057 0.021360 -0.039456 -0.031466
-----------------------------------------------------------------------------------
total drift: -0.028000 -0.009928 0.007397
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5267574525 eV
energy without entropy= -383.5523717499 energy(sigma->0) = -383.53529555
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.499 0.013 2.183
2 0.672 1.505 0.017 2.194
3 0.673 1.510 0.017 2.200
4 0.671 1.495 0.013 2.179
5 0.672 1.504 0.017 2.193
6 0.671 1.506 0.017 2.194
7 0.667 0.961 0.335 1.963
8 0.673 0.958 0.313 1.944
9 0.673 0.965 0.274 1.913
10 0.678 0.981 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.664 0.958 0.335 1.957
13 0.673 0.959 0.317 1.949
14 0.671 0.962 0.276 1.909
15 0.678 0.981 0.236 1.895
16 0.679 0.979 0.239 1.896
17 1.245 2.946 0.011 4.201
18 1.233 2.980 0.004 4.218
19 1.244 2.944 0.010 4.198
20 1.247 2.940 0.011 4.198
21 1.245 2.953 0.010 4.208
22 1.230 2.987 0.004 4.220
23 1.239 2.962 0.009 4.210
24 1.245 2.946 0.011 4.202
25 0.975 2.188 0.006 3.169
26 0.961 2.240 0.014 3.215
27 0.964 2.231 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.959 2.244 0.013 3.216
30 0.963 2.238 0.014 3.215
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.166
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 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.153 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 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.153
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 0.145 0.006 0.000 0.151
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 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 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 0.152
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 55.81 3.03 91.93
total amount of memory used by VASP MPI-rank0 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 320.869
User time (sec): 315.896
System time (sec): 4.974
Elapsed time (sec): 320.975
Maximum memory used (kb): 2913264.
Average memory used (kb): N/A
Minor page faults: 248922
Major page faults: 0
Voluntary context switches: 4202