./iterations/neb0_image07_iter10_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
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 00:50:02
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 0.531 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.463 0.518 0.412- 39 1.09 37 1.10 38 1.10 8 1.84
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.519 0.391 0.463- 55 1.08 57 1.09 56 1.10 12 1.84
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.574 0.419- 20 1.66 19 1.68 3 1.84 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 21 1.65 22 1.65 5 1.84 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.604 0.640 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.514- 40 0.97 8 1.68
20 0.416 0.624 0.331- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.460 0.430- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.216 0.403 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.73
30 0.687 0.634 0.633- 72 1.01 71 1.01 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.10
33 0.368 0.590 0.596- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.463 0.486 0.352- 3 1.10
39 0.464 0.484 0.470- 3 1.09
40 0.442 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.327 0.688- 10 1.49
45 0.203 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.501 0.423 0.418- 5 1.08
56 0.517 0.415 0.529- 5 1.10
57 0.501 0.344 0.465- 5 1.09
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.50
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.582 0.268- 29 1.02
70 0.647 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.01
72 0.704 0.673 0.606- 30 1.01
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)
0.360433010 0.530738720 0.423280300
0.373019210 0.421741910 0.569724100
0.463450090 0.518125070 0.412104050
0.581560530 0.351966780 0.308654230
0.518949440 0.391428250 0.463312140
0.504704680 0.252252240 0.267077690
0.341343810 0.497737260 0.534353080
0.415035450 0.574166420 0.418731730
0.236111130 0.481282010 0.556983630
0.180459220 0.398329970 0.680224440
0.232077310 0.332608300 0.524371570
0.577110820 0.384913490 0.425919110
0.565600220 0.262885670 0.290666180
0.643165230 0.505267570 0.459243870
0.634288700 0.614218120 0.596845980
0.603716050 0.640093140 0.407719610
0.344635340 0.558004130 0.609554000
0.288417620 0.475766750 0.526381470
0.417234520 0.617301020 0.514367770
0.415760380 0.624143270 0.330737100
0.605823830 0.336299440 0.493716970
0.599279710 0.460463730 0.430493330
0.580792400 0.224210850 0.384955080
0.595272790 0.225845410 0.210810730
0.216487780 0.402592880 0.588399830
0.233296560 0.345024050 0.410825390
0.132929040 0.446640960 0.673101120
0.627521130 0.586331730 0.486160990
0.614794840 0.620908400 0.297611400
0.686969700 0.633889160 0.633038670
0.359972160 0.490298880 0.373209320
0.335482640 0.567831750 0.401261660
0.368419940 0.590156270 0.596495440
0.369684240 0.380743140 0.521218710
0.360347140 0.403672770 0.634217650
0.408740580 0.432715000 0.578003560
0.496206280 0.542994410 0.412262430
0.462671160 0.485979360 0.352448240
0.464135920 0.484492950 0.469604110
0.442492900 0.646606180 0.524382620
0.444298320 0.632630730 0.302638820
0.230354330 0.526994880 0.634953400
0.210621790 0.507906780 0.479253630
0.167570980 0.326596910 0.688409360
0.203491800 0.422643030 0.762151590
0.277996110 0.310927620 0.549343240
0.198955090 0.279212130 0.544756610
0.259739930 0.368996760 0.382905250
0.204819990 0.355669410 0.376857380
0.132757230 0.494244150 0.696853610
0.110269490 0.440667080 0.623317720
0.562139800 0.383699650 0.262616800
0.616881630 0.357084280 0.289014200
0.603873160 0.289264270 0.476181960
0.500596370 0.423020750 0.417633700
0.516500270 0.415180650 0.529013010
0.500880910 0.344077580 0.464972720
0.495383290 0.199140240 0.262451370
0.495446280 0.276383330 0.203701010
0.484285490 0.275106160 0.319859540
0.583572790 0.175885030 0.382726360
0.582104680 0.221832710 0.152066350
0.665165960 0.476596440 0.539946610
0.674861290 0.504982270 0.382601950
0.606571850 0.676175320 0.603302250
0.617727520 0.561093160 0.658358340
0.553936060 0.639234350 0.414884510
0.620681130 0.708957810 0.425332260
0.598453350 0.582277550 0.267518040
0.646502800 0.624367030 0.273316060
0.708209420 0.596762370 0.650799380
0.703789330 0.672848510 0.605879980
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)
0.36043301 0.53073872 0.42328030
0.37301921 0.42174191 0.56972410
0.46345009 0.51812507 0.41210405
0.58156053 0.35196678 0.30865423
0.51894944 0.39142825 0.46331214
0.50470468 0.25225224 0.26707769
0.34134381 0.49773726 0.53435308
0.41503545 0.57416642 0.41873173
0.23611113 0.48128201 0.55698363
0.18045922 0.39832997 0.68022444
0.23207731 0.33260830 0.52437157
0.57711082 0.38491349 0.42591911
0.56560022 0.26288567 0.29066618
0.64316523 0.50526757 0.45924387
0.63428870 0.61421812 0.59684598
0.60371605 0.64009314 0.40771961
0.34463534 0.55800413 0.60955400
0.28841762 0.47576675 0.52638147
0.41723452 0.61730102 0.51436777
0.41576038 0.62414327 0.33073710
0.60582383 0.33629944 0.49371697
0.59927971 0.46046373 0.43049333
0.58079240 0.22421085 0.38495508
0.59527279 0.22584541 0.21081073
0.21648778 0.40259288 0.58839983
0.23329656 0.34502405 0.41082539
0.13292904 0.44664096 0.67310112
0.62752113 0.58633173 0.48616099
0.61479484 0.62090840 0.29761140
0.68696970 0.63388916 0.63303867
0.35997216 0.49029888 0.37320932
0.33548264 0.56783175 0.40126166
0.36841994 0.59015627 0.59649544
0.36968424 0.38074314 0.52121871
0.36034714 0.40367277 0.63421765
0.40874058 0.43271500 0.57800356
0.49620628 0.54299441 0.41226243
0.46267116 0.48597936 0.35244824
0.46413592 0.48449295 0.46960411
0.44249290 0.64660618 0.52438262
0.44429832 0.63263073 0.30263882
0.23035433 0.52699488 0.63495340
0.21062179 0.50790678 0.47925363
0.16757098 0.32659691 0.68840936
0.20349180 0.42264303 0.76215159
0.27799611 0.31092762 0.54934324
0.19895509 0.27921213 0.54475661
0.25973993 0.36899676 0.38290525
0.20481999 0.35566941 0.37685738
0.13275723 0.49424415 0.69685361
0.11026949 0.44066708 0.62331772
0.56213980 0.38369965 0.26261680
0.61688163 0.35708428 0.28901420
0.60387316 0.28926427 0.47618196
0.50059637 0.42302075 0.41763370
0.51650027 0.41518065 0.52901301
0.50088091 0.34407758 0.46497272
0.49538329 0.19914024 0.26245137
0.49544628 0.27638333 0.20370101
0.48428549 0.27510616 0.31985954
0.58357279 0.17588503 0.38272636
0.58210468 0.22183271 0.15206635
0.66516596 0.47659644 0.53994661
0.67486129 0.50498227 0.38260195
0.60657185 0.67617532 0.60330225
0.61772752 0.56109316 0.65835834
0.55393606 0.63923435 0.41488451
0.62068113 0.70895781 0.42533226
0.59845335 0.58227755 0.26751804
0.64650280 0.62436703 0.27331606
0.70820942 0.59676237 0.65079938
0.70378933 0.67284851 0.60587998
position of ions in cartesian coordinates (Angst):
10.81299030 10.61477440 6.34920450
11.19057630 8.43483820 8.54586150
13.90350270 10.36250140 6.18156075
17.44681590 7.03933560 4.62981345
15.56848320 7.82856500 6.94968210
15.14114040 5.04504480 4.00616535
10.24031430 9.95474520 8.01529620
12.45106350 11.48332840 6.28097595
7.08333390 9.62564020 8.35475445
5.41377660 7.96659940 10.20336660
6.96231930 6.65216600 7.86557355
17.31332460 7.69826980 6.38878665
16.96800660 5.25771340 4.35999270
19.29495690 10.10535140 6.88865805
19.02866100 12.28436240 8.95268970
18.11148150 12.80186280 6.11579415
10.33906020 11.16008260 9.14331000
8.65252860 9.51533500 7.89572205
12.51703560 12.34602040 7.71551655
12.47281140 12.48286540 4.96105650
18.17471490 6.72598880 7.40575455
17.97839130 9.20927460 6.45739995
17.42377200 4.48421700 5.77432620
17.85818370 4.51690820 3.16216095
6.49463340 8.05185760 8.82599745
6.99889680 6.90048100 6.16238085
3.98787120 8.93281920 10.09651680
18.82563390 11.72663460 7.29241485
18.44384520 12.41816800 4.46417100
20.60909100 12.67778320 9.49558005
10.79916480 9.80597760 5.59813980
10.06447920 11.35663500 6.01892490
11.05259820 11.80312540 8.94743160
11.09052720 7.61486280 7.81828065
10.81041420 8.07345540 9.51326475
12.26221740 8.65430000 8.67005340
14.88618840 10.85988820 6.18393645
13.88013480 9.71958720 5.28672360
13.92407760 9.68985900 7.04406165
13.27478700 12.93212360 7.86573930
13.32894960 12.65261460 4.53958230
6.91062990 10.53989760 9.52430100
6.31865370 10.15813560 7.18880445
5.02712940 6.53193820 10.32614040
6.10475400 8.45286060 11.43227385
8.33988330 6.21855240 8.24014860
5.96865270 5.58424260 8.17134915
7.79219790 7.37993520 5.74357875
6.14459970 7.11338820 5.65286070
3.98271690 9.88488300 10.45280415
3.30808470 8.81334160 9.34976580
16.86419400 7.67399300 3.93925200
18.50644890 7.14168560 4.33521300
18.11619480 5.78528540 7.14272940
15.01789110 8.46041500 6.26450550
15.49500810 8.30361300 7.93519515
15.02642730 6.88155160 6.97459080
14.86149870 3.98280480 3.93677055
14.86338840 5.52766660 3.05551515
14.52856470 5.50212320 4.79789310
17.50718370 3.51770060 5.74089540
17.46314040 4.43665420 2.28099525
19.95497880 9.53192880 8.09919915
20.24583870 10.09964540 5.73902925
18.19715550 13.52350640 9.04953375
18.53182560 11.22186320 9.87537510
16.61808180 12.78468700 6.22326765
18.62043390 14.17915620 6.37998390
17.95360050 11.64555100 4.01277060
19.39508400 12.48734060 4.09974090
21.24628260 11.93524740 9.76199070
21.11367990 13.45697020 9.08819970
--------------------------------------------------------------------------------------------------------
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 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. 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 2412
Maximum index for augmentation-charges 4248 (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) : 0.1508845E+04 (-0.4357349E+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 = 15523.10471064
-Hartree energ DENC = -21036.51592483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26177481
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00504923
eigenvalues EBANDS = -1047.85033920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.84512437 eV
energy without entropy = 1508.85017360 energy(sigma->0) = 1508.84680744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259137E+04 (-0.1184244E+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 = 15523.10471064
-Hartree energ DENC = -21036.51592483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26177481
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04990238
eigenvalues EBANDS = -2307.04249705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.70791812 eV
energy without entropy = 249.65801575 energy(sigma->0) = 249.69128400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6058471E+03 (-0.6019069E+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 = 15523.10471064
-Hartree energ DENC = -21036.51592483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26177481
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03460822
eigenvalues EBANDS = -2912.87429274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.13917173 eV
energy without entropy = -356.17377994 energy(sigma->0) = -356.15070780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7697926E+02 (-0.7665927E+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 = 15523.10471064
-Hartree energ DENC = -21036.51592483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26177481
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03051284
eigenvalues EBANDS = -2989.84946229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11843665 eV
energy without entropy = -433.14894949 energy(sigma->0) = -433.12860760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1805527E+01 (-0.1802512E+01)
number of electron 184.0000002 magnetization
augmentation part 8.2920497 magnetization
Broyden mixing:
rms(total) = 0.42744E+01 rms(broyden)= 0.42719E+01
rms(prec ) = 0.44342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21036.51592483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26177481
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03072388
eigenvalues EBANDS = -2991.65520046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92396378 eV
energy without entropy = -434.95468766 energy(sigma->0) = -434.93420508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4614118E+02 (-0.1491650E+02)
number of electron 183.9999998 magnetization
augmentation part 6.4081613 magnetization
Broyden mixing:
rms(total) = 0.20889E+01 rms(broyden)= 0.20881E+01
rms(prec ) = 0.21270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21463.17312198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.57757752
PAW double counting = 10158.62763395 -10013.15677513
entropy T*S EENTRO = 0.04737312
eigenvalues EBANDS = -2539.05189119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.78278748 eV
energy without entropy = -388.83016060 energy(sigma->0) = -388.79857852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3520116E+01 (-0.1308659E+01)
number of electron 183.9999998 magnetization
augmentation part 6.1076775 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
1.2927 1.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21605.45798168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.86777977
PAW double counting = 15123.70495626 -14978.97992450
entropy T*S EENTRO = 0.04459010
eigenvalues EBANDS = -2400.78850717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26267098 eV
energy without entropy = -385.30726108 energy(sigma->0) = -385.27753435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1435371E+01 (-0.2228197E+00)
number of electron 183.9999997 magnetization
augmentation part 6.2052045 magnetization
Broyden mixing:
rms(total) = 0.42626E+00 rms(broyden)= 0.42621E+00
rms(prec ) = 0.44446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
2.2849 1.0788 1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21675.65091421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.81152018
PAW double counting = 17379.53157955 -17235.01762577
entropy T*S EENTRO = 0.01677539
eigenvalues EBANDS = -2332.86505096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82729959 eV
energy without entropy = -383.84407498 energy(sigma->0) = -383.83289138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5583428E+00 (-0.6229203E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1750866 magnetization
Broyden mixing:
rms(total) = 0.97642E-01 rms(broyden)= 0.97568E-01
rms(prec ) = 0.11651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
2.2638 1.0409 1.0409 1.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21757.07659215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03702244
PAW double counting = 19087.25184577 -18943.04660054
entropy T*S EENTRO = 0.02911578
eigenvalues EBANDS = -2254.81016429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26895675 eV
energy without entropy = -383.29807253 energy(sigma->0) = -383.27866201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5540921E-01 (-0.1632158E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1633661 magnetization
Broyden mixing:
rms(total) = 0.78238E-01 rms(broyden)= 0.78136E-01
rms(prec ) = 0.93163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
2.2670 1.3467 1.0058 1.0058 0.7141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21778.42806977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57851781
PAW double counting = 19126.70346080 -18982.44285871
entropy T*S EENTRO = 0.04350527
eigenvalues EBANDS = -2234.01451917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21354754 eV
energy without entropy = -383.25705281 energy(sigma->0) = -383.22804929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1585969E-01 (-0.7741327E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1614490 magnetization
Broyden mixing:
rms(total) = 0.58782E-01 rms(broyden)= 0.58671E-01
rms(prec ) = 0.73477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
2.1129 1.8749 1.1187 1.1187 0.8596 0.5121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21786.49839370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74312388
PAW double counting = 19134.72125168 -18990.42916932
entropy T*S EENTRO = 0.04309613
eigenvalues EBANDS = -2226.12401274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19768784 eV
energy without entropy = -383.24078397 energy(sigma->0) = -383.21205322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1662557E-01 (-0.4446594E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1635586 magnetization
Broyden mixing:
rms(total) = 0.53091E-01 rms(broyden)= 0.52948E-01
rms(prec ) = 0.65276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.1936 1.7117 1.1859 1.1859 0.9460 0.5060 0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21802.31859275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01924220
PAW double counting = 19122.00759470 -18977.65602453
entropy T*S EENTRO = 0.04317082
eigenvalues EBANDS = -2210.62286894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18106228 eV
energy without entropy = -383.22423310 energy(sigma->0) = -383.19545255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2494908E-02 (-0.4070204E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1631835 magnetization
Broyden mixing:
rms(total) = 0.41819E-01 rms(broyden)= 0.41590E-01
rms(prec ) = 0.53336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.5120 2.5120 1.0711 1.0711 0.9597 0.9597 0.4700 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21807.76966195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12643219
PAW double counting = 19125.96141180 -18981.60290104
entropy T*S EENTRO = 0.04583459
eigenvalues EBANDS = -2205.28609919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17856737 eV
energy without entropy = -383.22440195 energy(sigma->0) = -383.19384556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5666853E-02 (-0.3214549E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1599473 magnetization
Broyden mixing:
rms(total) = 0.29230E-01 rms(broyden)= 0.29055E-01
rms(prec ) = 0.37419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
2.8682 2.6284 1.1302 1.1302 1.0571 1.0571 0.8912 0.5099 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21824.02645933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39859360
PAW double counting = 19105.58061178 -18961.18301141
entropy T*S EENTRO = 0.04560196
eigenvalues EBANDS = -2189.33465335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17290052 eV
energy without entropy = -383.21850248 energy(sigma->0) = -383.18810117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6024460E-02 (-0.1267255E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1564583 magnetization
Broyden mixing:
rms(total) = 0.17620E-01 rms(broyden)= 0.17600E-01
rms(prec ) = 0.23562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
3.3119 2.5489 1.2819 1.2819 0.9733 0.9733 0.9393 0.9393 0.5200 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21835.35648235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54797916
PAW double counting = 19090.36013498 -18945.95041326
entropy T*S EENTRO = 0.04769157
eigenvalues EBANDS = -2178.17425129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17892497 eV
energy without entropy = -383.22661654 energy(sigma->0) = -383.19482216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1042807E-01 (-0.4583295E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1568589 magnetization
Broyden mixing:
rms(total) = 0.16989E-01 rms(broyden)= 0.16901E-01
rms(prec ) = 0.21667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
3.4548 2.5312 1.4127 1.4127 1.0195 1.0195 1.0761 0.9330 0.5629 0.5629
0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21842.95452951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60359741
PAW double counting = 19069.11202129 -18924.69341653
entropy T*S EENTRO = 0.05110269
eigenvalues EBANDS = -2170.65454463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18935304 eV
energy without entropy = -383.24045573 energy(sigma->0) = -383.20638727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7477354E-02 (-0.3518697E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1567561 magnetization
Broyden mixing:
rms(total) = 0.10213E-01 rms(broyden)= 0.10174E-01
rms(prec ) = 0.13795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
4.0449 2.5503 1.9004 1.3006 1.0218 1.0327 1.0327 0.9042 0.9042 0.6007
0.6007 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21847.20702893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62846220
PAW double counting = 19065.29139302 -18920.87275655
entropy T*S EENTRO = 0.05240259
eigenvalues EBANDS = -2166.43571895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19683040 eV
energy without entropy = -383.24923298 energy(sigma->0) = -383.21429793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.8087299E-02 (-0.4078586E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1571532 magnetization
Broyden mixing:
rms(total) = 0.13088E-01 rms(broyden)= 0.13056E-01
rms(prec ) = 0.14735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
4.1447 2.5113 2.1807 1.1491 1.1491 1.0427 1.0427 0.7369 0.7369 0.8533
0.5820 0.5820 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21852.00978483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64975111
PAW double counting = 19059.37475971 -18914.95277021
entropy T*S EENTRO = 0.05147688
eigenvalues EBANDS = -2161.66476658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20491770 eV
energy without entropy = -383.25639457 energy(sigma->0) = -383.22207666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1220121E-02 (-0.2344881E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1572639 magnetization
Broyden mixing:
rms(total) = 0.76646E-02 rms(broyden)= 0.76445E-02
rms(prec ) = 0.94671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
4.6729 2.4153 2.4153 1.1480 1.1480 1.1122 1.1122 0.9091 0.9091 0.8481
0.5250 0.5314 0.5314 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21852.87131897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65742061
PAW double counting = 19059.71286936 -18915.29123161
entropy T*S EENTRO = 0.05223522
eigenvalues EBANDS = -2160.81252865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20613782 eV
energy without entropy = -383.25837303 energy(sigma->0) = -383.22354956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4739214E-02 (-0.5117887E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1569173 magnetization
Broyden mixing:
rms(total) = 0.45823E-02 rms(broyden)= 0.45807E-02
rms(prec ) = 0.61202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
5.5252 2.7322 2.3836 1.3172 1.3172 1.2730 0.8714 0.8714 0.9092 0.9092
0.7589 0.6523 0.6523 0.5591 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21854.95006198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66683580
PAW double counting = 19061.40998178 -18916.98764550
entropy T*S EENTRO = 0.05211660
eigenvalues EBANDS = -2158.74851997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21087703 eV
energy without entropy = -383.26299363 energy(sigma->0) = -383.22824923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6971023E-02 (-0.6930676E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1563948 magnetization
Broyden mixing:
rms(total) = 0.34106E-02 rms(broyden)= 0.33996E-02
rms(prec ) = 0.41860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
6.4424 3.0254 2.4175 1.5612 1.3003 1.3003 0.9432 0.9432 1.0742 1.0742
0.7580 0.7580 0.6391 0.6391 0.5529 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21857.19321103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67029348
PAW double counting = 19064.95997995 -18920.53760675
entropy T*S EENTRO = 0.05183760
eigenvalues EBANDS = -2156.51555753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21784805 eV
energy without entropy = -383.26968566 energy(sigma->0) = -383.23512726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5249398E-02 (-0.3317232E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1563263 magnetization
Broyden mixing:
rms(total) = 0.32750E-02 rms(broyden)= 0.32720E-02
rms(prec ) = 0.38113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
6.8046 3.3054 2.3763 2.0263 1.2779 1.2779 1.1720 1.1720 1.0168 1.0168
0.7697 0.7697 0.8491 0.6087 0.6087 0.5480 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.34360655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66594274
PAW double counting = 19067.23526618 -18922.81255536
entropy T*S EENTRO = 0.05171972
eigenvalues EBANDS = -2155.36628041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22309745 eV
energy without entropy = -383.27481717 energy(sigma->0) = -383.24033736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2785159E-02 (-0.1831245E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1564036 magnetization
Broyden mixing:
rms(total) = 0.14286E-02 rms(broyden)= 0.14256E-02
rms(prec ) = 0.17501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
7.4853 3.6334 2.4182 2.4182 1.4352 1.4352 1.0565 1.0565 1.0934 1.0934
0.7970 0.7970 0.9235 0.8731 0.6151 0.6151 0.5496 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.63883670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66117597
PAW double counting = 19068.47250638 -18924.04926733
entropy T*S EENTRO = 0.05184810
eigenvalues EBANDS = -2155.06972526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22588261 eV
energy without entropy = -383.27773071 energy(sigma->0) = -383.24316531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1364554E-02 (-0.9711629E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1564012 magnetization
Broyden mixing:
rms(total) = 0.13735E-02 rms(broyden)= 0.13675E-02
rms(prec ) = 0.15514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6017
7.6286 4.0117 2.5318 2.5318 1.4459 1.4459 1.1028 1.1028 0.8048 0.8048
1.1148 0.9559 0.9559 0.9672 0.9672 0.2920 0.6099 0.6099 0.5489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.82554990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65875536
PAW double counting = 19068.31199502 -18923.88844269
entropy T*S EENTRO = 0.05195322
eigenvalues EBANDS = -2154.88237439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22724717 eV
energy without entropy = -383.27920038 energy(sigma->0) = -383.24456490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6706516E-03 (-0.3035748E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1563353 magnetization
Broyden mixing:
rms(total) = 0.83306E-03 rms(broyden)= 0.83040E-03
rms(prec ) = 0.95984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
8.0547 4.3012 2.5062 2.5062 1.6686 1.6686 1.4425 1.0366 1.0366 1.1046
1.0398 1.0398 0.8063 0.8063 0.8642 0.8642 0.2920 0.6104 0.6104 0.5488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.87051121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65799958
PAW double counting = 19068.44446705 -18924.02102877
entropy T*S EENTRO = 0.05197959
eigenvalues EBANDS = -2154.83724029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22791782 eV
energy without entropy = -383.27989741 energy(sigma->0) = -383.24524435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4787104E-03 (-0.2806500E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1562874 magnetization
Broyden mixing:
rms(total) = 0.48798E-03 rms(broyden)= 0.48514E-03
rms(prec ) = 0.56882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
8.2697 4.6811 2.5491 2.5491 2.0042 1.4687 1.4687 1.0933 1.0933 1.1411
1.1411 0.8193 0.8193 0.8953 0.8953 0.8692 0.8692 0.2920 0.6101 0.6101
0.5488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.96971994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65753114
PAW double counting = 19068.12941486 -18923.70606373
entropy T*S EENTRO = 0.05192411
eigenvalues EBANDS = -2154.73789919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22839653 eV
energy without entropy = -383.28032063 energy(sigma->0) = -383.24570456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1793930E-03 (-0.7084749E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1562882 magnetization
Broyden mixing:
rms(total) = 0.44093E-03 rms(broyden)= 0.44030E-03
rms(prec ) = 0.49353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
8.4015 4.8991 2.6649 2.6649 1.7926 1.7926 1.1792 1.1792 1.2175 1.2175
1.0271 1.0271 1.1057 0.8106 0.8106 0.8972 0.8972 0.2920 0.7883 0.6106
0.6106 0.5486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.96093114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65679843
PAW double counting = 19067.95240313 -18923.52902864
entropy T*S EENTRO = 0.05193816
eigenvalues EBANDS = -2154.74617209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22857592 eV
energy without entropy = -383.28051408 energy(sigma->0) = -383.24588864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1002920E-03 (-0.5938635E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1563337 magnetization
Broyden mixing:
rms(total) = 0.27596E-03 rms(broyden)= 0.27519E-03
rms(prec ) = 0.32280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6891
8.5609 5.2499 2.8067 2.8067 2.1730 1.5518 1.5518 1.1505 1.1505 1.2126
1.2126 1.1178 0.9844 0.9844 0.8144 0.8144 0.9246 0.9246 0.2920 0.7972
0.6102 0.6102 0.5487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.95751994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65621454
PAW double counting = 19067.71124595 -18923.28780232
entropy T*S EENTRO = 0.05195261
eigenvalues EBANDS = -2154.74918329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22867621 eV
energy without entropy = -383.28062882 energy(sigma->0) = -383.24599375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7792555E-04 (-0.3155984E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1563220 magnetization
Broyden mixing:
rms(total) = 0.15988E-03 rms(broyden)= 0.15853E-03
rms(prec ) = 0.18685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6957
8.7174 5.5145 3.1565 2.5041 2.1156 2.1156 1.3592 1.3592 1.1455 1.1455
1.1606 1.1606 0.9845 0.9845 0.8132 0.8132 0.2920 0.9587 0.9020 0.9020
0.8240 0.5487 0.6101 0.6101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.97317311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65656770
PAW double counting = 19067.67455055 -18923.25118057
entropy T*S EENTRO = 0.05194437
eigenvalues EBANDS = -2154.73387931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22875414 eV
energy without entropy = -383.28069851 energy(sigma->0) = -383.24606893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2814705E-04 (-0.1304971E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1563169 magnetization
Broyden mixing:
rms(total) = 0.89789E-04 rms(broyden)= 0.89666E-04
rms(prec ) = 0.11034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
8.7402 5.8852 3.4062 2.5061 2.5061 2.0181 1.4673 1.4673 1.1226 1.1226
1.2028 1.2028 1.2165 0.9876 0.9876 0.8141 0.8141 0.2920 0.8870 0.8870
0.8857 0.8857 0.5487 0.6102 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.97458950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65655408
PAW double counting = 19067.69451788 -18923.27114693
entropy T*S EENTRO = 0.05194200
eigenvalues EBANDS = -2154.73247605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22878228 eV
energy without entropy = -383.28072429 energy(sigma->0) = -383.24609629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2412551E-04 (-0.9444069E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1563101 magnetization
Broyden mixing:
rms(total) = 0.67174E-04 rms(broyden)= 0.66930E-04
rms(prec ) = 0.79899E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7544
8.8795 6.1861 3.8594 2.5568 2.4175 2.4175 1.4199 1.4199 1.1530 1.1530
1.2060 1.2060 1.2810 1.2403 0.9903 0.9903 0.8138 0.8138 0.2920 0.9127
0.9127 0.8615 0.8615 0.6102 0.6102 0.5487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.97653716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65660748
PAW double counting = 19067.75070601 -18923.32734763
entropy T*S EENTRO = 0.05193914
eigenvalues EBANDS = -2154.73059049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22880641 eV
energy without entropy = -383.28074555 energy(sigma->0) = -383.24611946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1352540E-04 (-0.6155974E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1563051 magnetization
Broyden mixing:
rms(total) = 0.59354E-04 rms(broyden)= 0.59297E-04
rms(prec ) = 0.64901E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7551
8.9279 6.3705 4.1359 2.6085 2.6085 2.2383 1.6482 1.3860 1.3860 1.1231
1.1231 1.2784 1.2784 0.2920 1.1866 0.8138 0.8138 0.9880 0.9880 0.5487
0.6102 0.6102 0.9888 0.8639 0.8639 0.8529 0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.97782745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65661016
PAW double counting = 19067.73142223 -18923.30804597
entropy T*S EENTRO = 0.05194302
eigenvalues EBANDS = -2154.72933816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22881994 eV
energy without entropy = -383.28076296 energy(sigma->0) = -383.24613428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4428379E-05 (-0.2201494E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1563051 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15523.10471064
-Hartree energ DENC = -21858.97774846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65661483
PAW double counting = 19067.73450763 -18923.31112309
entropy T*S EENTRO = 0.05194371
eigenvalues EBANDS = -2154.72943521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22882436 eV
energy without entropy = -383.28076807 energy(sigma->0) = -383.24613893
--------------------------------------------------------------------------------------------------------
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 -57.6134 2 -57.5531 3 -57.8065 4 -57.6686 5 -57.4485
6 -58.0181 7 -93.2033 8 -93.3739 9 -93.3430 10 -93.0770
11 -93.0284 12 -93.1471 13 -93.5728 14 -93.2584 15 -93.0547
16 -93.0628 17 -79.4987 18 -79.9620 19 -80.3976 20 -80.1134
21 -79.4861 22 -79.8793 23 -80.4823 24 -80.2693 25 -72.2594
26 -72.4324 27 -72.5796 28 -72.0918 29 -72.3979 30 -72.5456
31 -41.7264 32 -41.6555 33 -43.5462 34 -41.3663 35 -41.3115
36 -41.3873 37 -41.7001 38 -41.7872 39 -41.7341 40 -44.7474
41 -44.5507 42 -40.0997 43 -39.9972 44 -40.0698 45 -40.0710
46 -39.9794 47 -40.0595 48 -43.1378 49 -43.1546 50 -43.2645
51 -43.2808 52 -41.8024 53 -41.7019 54 -43.5960 55 -41.5882
56 -41.4440 57 -41.5091 58 -41.8006 59 -41.8566 60 -41.7938
61 -44.7956 62 -44.7065 63 -40.0429 64 -39.9780 65 -40.1022
66 -40.0466 67 -40.0664 68 -40.0533 69 -43.1122 70 -43.0862
71 -43.2764 72 -43.2918
E-fermi : -5.4263 XC(G=0): -1.0324 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0464 2.00000
2 -24.9210 2.00000
3 -24.4854 2.00000
4 -24.4091 2.00000
5 -24.2436 2.00000
6 -24.2148 2.00000
7 -23.7161 2.00000
8 -23.6870 2.00000
9 -20.7596 2.00000
10 -20.7548 2.00000
11 -20.5740 2.00000
12 -20.5450 2.00000
13 -19.8131 2.00000
14 -19.7448 2.00000
15 -17.4329 2.00000
16 -17.2748 2.00000
17 -16.9441 2.00000
18 -16.7194 2.00000
19 -16.4521 2.00000
20 -16.3186 2.00000
21 -13.7726 2.00000
22 -13.7046 2.00000
23 -13.4298 2.00000
24 -13.3447 2.00000
25 -13.0441 2.00000
26 -12.9601 2.00000
27 -12.5209 2.00000
28 -12.4247 2.00000
29 -12.3888 2.00000
30 -12.3816 2.00000
31 -11.8075 2.00000
32 -11.7803 2.00000
33 -11.6776 2.00000
34 -11.6765 2.00000
35 -11.5507 2.00000
36 -11.4883 2.00000
37 -10.6952 2.00000
38 -10.6805 2.00000
39 -10.3819 2.00000
40 -10.2923 2.00000
41 -10.0891 2.00000
42 -10.0113 2.00000
43 -9.8791 2.00000
44 -9.8709 2.00000
45 -9.8276 2.00000
46 -9.7985 2.00000
47 -9.7360 2.00000
48 -9.6245 2.00000
49 -9.4920 2.00000
50 -9.4704 2.00000
51 -9.4160 2.00000
52 -9.3704 2.00000
53 -9.2548 2.00000
54 -9.1993 2.00000
55 -9.1409 2.00000
56 -9.0869 2.00000
57 -8.8582 2.00000
58 -8.8336 2.00000
59 -8.7233 2.00000
60 -8.6683 2.00000
61 -8.6111 2.00000
62 -8.4963 2.00000
63 -8.3052 2.00000
64 -8.2644 2.00000
65 -8.2039 2.00000
66 -8.1803 2.00000
67 -8.0222 2.00000
68 -7.9590 2.00000
69 -7.8300 2.00000
70 -7.7825 2.00000
71 -7.6934 2.00000
72 -7.6178 2.00000
73 -7.4588 2.00000
74 -7.3861 2.00000
75 -7.3162 2.00000
76 -7.2933 2.00000
77 -7.2352 2.00000
78 -7.1315 2.00000
79 -7.0682 2.00000
80 -7.0597 2.00000
81 -6.8730 2.00000
82 -6.8184 2.00000
83 -6.7491 2.00000
84 -6.5464 2.00000
85 -6.3290 2.00000
86 -6.2433 2.00000
87 -6.0601 2.00007
88 -5.9756 2.00072
89 -5.6484 2.06625
90 -5.6453 2.06478
91 -5.5894 1.98790
92 -5.5557 1.88029
93 -0.9245 -0.00000
94 -0.6758 -0.00000
95 -0.5387 -0.00000
96 -0.4975 -0.00000
97 -0.3259 -0.00000
98 -0.2667 -0.00000
99 -0.0916 0.00000
100 -0.0184 0.00000
101 0.0741 0.00000
102 0.1959 0.00000
103 0.2172 0.00000
104 0.2469 0.00000
105 0.2903 0.00000
106 0.3488 0.00000
107 0.4012 0.00000
108 0.4326 0.00000
109 0.4900 0.00000
110 0.5213 0.00000
111 0.5306 0.00000
112 0.5742 0.00000
113 0.6185 0.00000
114 0.6711 0.00000
115 0.7036 0.00000
116 0.7216 0.00000
117 0.7344 0.00000
118 0.7957 0.00000
119 0.8274 0.00000
120 0.8497 0.00000
121 0.8623 0.00000
122 0.8862 0.00000
123 0.9038 0.00000
124 0.9370 0.00000
125 0.9907 0.00000
126 1.0324 0.00000
127 1.0519 0.00000
128 1.0650 0.00000
129 1.0881 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.005
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.667 -0.008 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.652 -0.004
0.005 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.286 -3.092 0.025 -0.194 -0.113 0.003 -0.030 -0.018
-3.092 1.338 -0.018 0.156 0.085 -0.002 0.017 0.010
0.025 -0.018 1.592 -0.005 0.005 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.006 0.005 0.129 0.002
-0.113 0.085 0.005 -0.006 1.599 -0.006 0.002 0.129
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ 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 3097.82648 5749.72194 6675.54407 1172.28523 1094.61654 -993.65346
Hartree 5151.29230 7783.02637 8924.65437 952.75397 930.21218 -947.64946
E(xc) -724.55901 -724.02854 -724.63990 0.62407 0.40441 0.02433
Local -10228.82613-15495.90793-17605.30058 -2082.81600 -2011.05865 1953.86372
n-local -63.08150 -64.06053 -66.23674 0.50655 0.62549 0.80786
augment 10.03771 9.35231 11.85711 -2.17639 -0.60818 -0.49414
Kinetic 2736.23338 2721.25447 2760.57935 -43.52720 -15.12764 -12.28046
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3140263 -7.8791669 -10.7795729 -2.3497642 -0.9358443 0.6183945
in kB -1.4800605 -1.4026470 -1.9189764 -0.4183043 -0.1665987 0.1100864
external PRESSURE = -1.6005613 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
-----------------------------------------------------------------------------------------------
0.986E+02 -.165E+02 0.115E+03 -.972E+02 0.162E+02 -.112E+03 -.152E+01 0.287E+00 -.340E+01 -.218E-04 -.207E-04 0.296E-04
-.184E+02 0.129E+03 -.824E+02 0.167E+02 -.126E+03 0.816E+02 0.171E+01 -.246E+01 0.777E+00 -.762E-04 0.882E-05 0.481E-04
-.281E+02 -.531E+01 0.485E+02 0.257E+02 0.743E+01 -.482E+02 0.269E+01 -.233E+01 -.423E+00 -.167E-03 0.428E-05 0.163E-04
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0.618E+02 0.622E+02 -.740E+02 -.587E+02 -.625E+02 0.733E+02 -.325E+01 0.217E+00 0.781E+00 -.903E-04 -.539E-04 0.447E-04
0.114E+03 0.960E+02 0.772E+02 -.111E+03 -.958E+02 -.763E+02 -.298E+01 -.200E+00 -.840E+00 -.496E-04 0.409E-04 0.345E-04
0.189E+02 0.218E+02 -.471E+01 -.152E+02 -.219E+02 0.466E+01 -.365E+01 0.109E+00 0.332E-01 -.141E-03 -.712E-04 0.596E-05
0.236E+02 -.348E+02 0.574E+02 -.220E+02 0.311E+02 -.586E+02 -.171E+01 0.388E+01 0.110E+01 -.889E-04 -.455E-04 -.117E-04
0.179E+03 -.127E+03 -.132E+02 -.181E+03 0.129E+03 0.138E+02 0.225E+01 -.205E+01 -.576E+00 0.327E-04 -.202E-03 0.470E-04
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-.166E+02 0.398E+02 0.951E+01 0.138E+02 -.426E+02 -.915E+01 0.312E+01 0.278E+01 -.410E+00 -.867E-04 -.110E-03 0.412E-04
0.779E+01 0.565E+02 0.799E+02 -.102E+02 -.545E+02 -.808E+02 0.244E+01 -.199E+01 0.925E+00 -.629E-04 -.495E-05 -.124E-04
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-.136E+02 -.184E+03 0.189E+02 0.130E+02 0.185E+03 -.199E+02 0.658E+00 -.147E+01 0.730E+00 -.143E-03 0.824E-04 0.202E-03
0.119E+03 -.187E+03 -.280E+03 -.144E+03 0.186E+03 0.309E+03 0.251E+02 0.145E+01 -.286E+02 -.138E-04 -.135E-03 0.299E-04
0.153E+03 -.285E+01 0.462E+02 -.151E+03 -.701E+01 -.573E+02 -.113E+01 0.986E+01 0.110E+02 -.894E-04 -.137E-03 0.682E-04
0.353E+01 -.258E+03 -.168E+03 -.323E+02 0.250E+03 0.186E+03 0.287E+02 0.827E+01 -.177E+02 -.149E-04 -.437E-04 0.718E-05
0.953E+02 -.241E+03 0.247E+03 -.131E+03 0.253E+03 -.255E+03 0.352E+02 -.116E+02 0.794E+01 -.965E-04 -.142E-03 0.762E-04
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-.209E+03 0.187E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.333E+02 0.104E+02 -.143E+02 -.706E-04 0.544E-04 0.549E-04
0.134E+03 0.644E+02 -.549E+02 -.133E+03 -.660E+02 0.555E+02 -.330E+00 0.156E+01 -.650E+00 -.628E-04 0.395E-04 0.288E-04
0.108E+03 0.134E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.238E+01 0.152E+02 -.261E+01 -.244E-04 0.119E-03 0.159E-03
0.212E+03 -.302E+02 -.702E+02 -.212E+03 0.206E+02 0.795E+02 -.294E+00 0.961E+01 -.933E+01 0.147E-03 -.752E-05 -.125E-03
-.117E+03 -.102E+03 -.426E+02 0.117E+03 0.103E+03 0.427E+02 -.477E+00 -.781E+00 0.195E+00 -.579E-04 -.673E-04 0.255E-03
-.871E+02 -.135E+03 0.179E+03 0.791E+02 0.148E+03 -.179E+03 0.795E+01 -.137E+02 -.511E-01 0.291E-05 -.135E-03 0.144E-04
-.177E+03 -.952E+02 -.126E+03 0.167E+03 0.990E+02 0.137E+03 0.102E+02 -.375E+01 -.106E+02 0.509E-04 0.770E-04 0.105E-03
0.225E+02 0.432E+02 0.691E+02 -.226E+02 -.470E+02 -.727E+02 0.121E+00 0.384E+01 0.360E+01 -.660E-05 0.873E-05 0.102E-04
0.674E+02 -.540E+02 0.447E+02 -.710E+02 0.575E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.113E-04 -.243E-04 0.109E-04
-.374E+02 -.853E+02 -.295E+02 0.432E+02 0.906E+02 0.281E+02 -.580E+01 -.539E+01 0.143E+01 0.674E-05 -.895E-05 0.325E-05
0.444E+01 0.729E+02 0.258E+02 -.492E+01 -.769E+02 -.293E+02 0.483E+00 0.403E+01 0.350E+01 -.163E-04 0.333E-05 0.142E-04
0.136E+02 0.445E+02 -.729E+02 -.155E+02 -.463E+02 0.777E+02 0.184E+01 0.179E+01 -.474E+01 -.156E-04 -.177E-05 0.162E-04
-.505E+02 0.162E+02 -.328E+02 0.557E+02 -.152E+02 0.334E+02 -.521E+01 -.102E+01 -.652E+00 -.116E-04 0.140E-05 0.176E-04
-.486E+02 -.359E+02 0.797E+01 0.533E+02 0.384E+02 -.795E+01 -.484E+01 -.234E+01 -.411E-01 -.440E-04 -.244E-05 0.855E-05
0.509E+01 0.312E+02 0.674E+02 -.532E+01 -.342E+02 -.718E+02 0.862E-01 0.311E+01 0.432E+01 -.357E-04 -.600E-05 -.133E-04
-.163E+01 0.298E+02 -.449E+02 0.162E+01 -.331E+02 0.494E+02 -.182E+00 0.341E+01 -.434E+01 -.335E-04 -.334E-05 0.191E-04
-.703E+02 -.928E+02 -.369E+02 0.768E+02 0.979E+02 0.384E+02 -.640E+01 -.509E+01 -.148E+01 0.149E-04 0.153E-04 0.158E-04
-.708E+02 -.491E+02 0.721E+02 0.780E+02 0.508E+02 -.758E+02 -.722E+01 -.160E+01 0.380E+01 -.308E-04 -.295E-04 0.166E-04
0.308E+02 -.470E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.308E+00 -.193E+01 -.241E+01 -.256E-05 -.453E-04 -.263E-05
0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.158E+01 -.111E+01 0.242E+01 0.914E-07 -.357E-04 0.246E-04
0.331E+02 0.507E+02 -.234E+02 -.339E+02 -.537E+02 0.236E+02 0.819E+00 0.299E+01 -.287E+00 0.321E-04 0.478E-04 -.252E-04
0.306E+01 -.319E+01 -.555E+02 -.161E+01 0.418E+01 0.581E+02 -.144E+01 -.988E+00 -.256E+01 0.102E-04 -.278E-06 -.365E-04
-.175E+02 0.499E+02 -.141E+02 0.204E+02 -.508E+02 0.149E+02 -.284E+01 0.909E+00 -.782E+00 -.157E-04 0.276E-04 0.214E-04
0.403E+02 0.566E+02 -.516E+01 -.423E+02 -.589E+02 0.579E+01 0.205E+01 0.225E+01 -.632E+00 0.144E-04 0.449E-04 0.159E-04
-.339E+02 -.106E+02 0.612E+02 0.396E+02 0.139E+02 -.642E+02 -.566E+01 -.330E+01 0.299E+01 -.166E-04 0.108E-04 0.281E-04
0.843E+02 0.142E+01 0.623E+02 -.904E+02 -.135E-01 -.660E+02 0.603E+01 -.140E+01 0.365E+01 0.940E-05 0.181E-04 0.313E-04
0.343E+02 -.776E+02 -.371E+02 -.343E+02 0.843E+02 0.397E+02 0.663E-01 -.673E+01 -.262E+01 0.200E-04 -.102E-03 -.585E-04
0.843E+02 0.423E+01 0.468E+02 -.891E+02 -.512E+01 -.521E+02 0.487E+01 0.892E+00 0.524E+01 0.860E-04 0.178E-04 0.507E-04
0.171E+02 -.340E+02 0.691E+02 -.198E+02 0.371E+02 -.724E+02 0.272E+01 -.305E+01 0.329E+01 -.280E-04 -.905E-05 -.738E-05
-.845E+02 -.439E+01 0.445E+02 0.896E+02 0.491E+01 -.459E+02 -.506E+01 -.513E+00 0.143E+01 -.190E-04 -.149E-04 0.257E-05
-.324E+02 0.102E+03 -.195E+02 0.321E+02 -.110E+03 0.175E+02 0.358E+00 0.783E+01 0.202E+01 -.152E-04 -.610E-05 0.165E-04
0.328E+02 -.103E+02 0.321E+02 -.357E+02 0.137E+02 -.360E+02 0.292E+01 -.332E+01 0.354E+01 -.355E-04 -.268E-05 -.323E-05
0.954E+01 -.852E+01 -.764E+02 -.984E+01 0.108E+02 0.814E+02 0.366E+00 -.234E+01 -.488E+01 -.284E-04 -.712E-05 0.329E-04
0.435E+02 0.649E+02 -.198E+02 -.462E+02 -.700E+02 0.201E+02 0.278E+01 0.471E+01 -.151E+00 -.255E-04 -.185E-04 0.154E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.337E+00 -.254E-06 0.472E-04 0.133E-04
0.354E+02 -.638E+01 0.690E+02 -.368E+02 0.871E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 -.837E-05 0.706E-05 0.249E-04
0.569E+02 0.543E+01 -.224E+02 -.599E+02 -.322E+01 0.263E+02 0.304E+01 -.222E+01 -.386E+01 -.245E-05 0.152E-05 -.518E-05
-.227E+02 0.128E+03 -.135E+02 0.235E+02 -.136E+03 0.134E+02 -.802E+00 0.825E+01 0.873E-01 -.131E-04 0.994E-05 0.154E-04
0.153E+02 0.307E+02 0.111E+03 -.184E+02 -.315E+02 -.119E+03 0.317E+01 0.810E+00 0.764E+01 0.322E-05 0.153E-04 0.451E-04
-.581E+02 0.211E+02 -.400E+02 0.595E+02 -.223E+02 0.425E+02 -.136E+01 0.125E+01 -.249E+01 0.106E-04 -.183E-04 0.151E-04
-.706E+02 0.157E+01 0.335E+02 0.726E+02 -.159E+01 -.359E+02 -.197E+01 0.849E-02 0.237E+01 0.199E-04 -.276E-04 0.136E-04
0.112E+02 -.523E+02 -.265E+02 -.128E+02 0.548E+02 0.268E+02 0.170E+01 -.253E+01 -.257E+00 -.119E-04 0.154E-04 0.164E-04
0.515E+00 0.132E+02 -.523E+02 -.153E+01 -.154E+02 0.543E+02 0.105E+01 0.219E+01 -.192E+01 -.977E-05 -.353E-05 0.137E-04
0.251E+02 -.371E+02 0.168E+01 -.281E+02 0.371E+02 -.144E+01 0.298E+01 0.912E-02 -.211E+00 -.593E-04 0.831E-05 0.371E-04
-.230E+02 -.653E+02 0.823E+00 0.240E+02 0.682E+02 -.279E+00 -.103E+01 -.286E+01 -.515E+00 -.102E-04 0.318E-04 0.441E-04
0.179E+02 0.316E+02 0.664E+02 -.214E+02 -.368E+02 -.696E+02 0.347E+01 0.531E+01 0.321E+01 -.723E-04 -.983E-04 -.601E-04
-.897E+02 -.253E+02 0.534E+02 0.961E+02 0.259E+02 -.559E+02 -.658E+01 -.567E+00 0.260E+01 0.973E-04 -.522E-05 -.398E-04
-.792E+02 0.416E+02 -.381E+02 0.838E+02 -.471E+02 0.402E+02 -.454E+01 0.531E+01 -.202E+01 -.277E-04 0.547E-04 -.132E-04
-.679E+02 -.734E+02 0.138E+02 0.716E+02 0.792E+02 -.167E+02 -.360E+01 -.565E+01 0.284E+01 -.240E-04 -.492E-04 0.441E-04
-----------------------------------------------------------------------------------------------
-.416E+02 0.214E+02 0.924E+02 -.483E-12 0.171E-12 -.597E-12 0.416E+02 -.213E+02 -.924E+02 -.166E-02 -.976E-03 0.194E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81299 10.61477 6.34920 -0.096911 0.021426 0.001158
11.19058 8.43484 8.54586 -0.008234 0.006456 -0.003254
13.90350 10.36250 6.18156 0.334577 -0.210907 -0.051490
17.44682 7.03934 4.62981 0.020336 -0.022522 -0.028808
15.56848 7.82856 6.94968 -0.161735 -0.046208 0.063286
15.14114 5.04504 4.00617 -0.002308 0.000238 -0.000842
10.24031 9.95475 8.01530 0.024470 -0.001693 -0.008355
12.45106 11.48333 6.28098 -0.098159 0.129829 -0.037879
7.08333 9.62564 8.35475 0.000085 0.046498 -0.014047
5.41378 7.96660 10.20337 0.001978 -0.027237 0.022034
6.96232 6.65217 7.86557 0.006847 -0.023038 0.018433
17.31332 7.69827 6.38879 0.341285 -0.057450 -0.050623
16.96801 5.25771 4.35999 -0.003168 0.005017 0.005013
19.29496 10.10535 6.88866 -0.104786 0.009683 -0.043920
19.02866 12.28436 8.95269 -0.323193 -0.142430 -0.149483
18.11148 12.80186 6.11579 0.040244 -0.012551 -0.346822
10.33906 11.16008 9.14331 -0.004610 0.007273 0.006029
8.65253 9.51533 7.89572 0.023552 -0.004997 -0.001334
12.51704 12.34602 7.71552 -0.101611 0.113456 0.087674
12.47281 12.48287 4.96106 -0.164517 0.227875 -0.143186
18.17471 6.72599 7.40575 0.240495 -0.086756 0.051695
17.97839 9.20927 6.45740 0.026235 -0.011436 0.030517
17.42377 4.48422 5.77433 -0.009812 0.007195 0.000364
17.85818 4.51691 3.16216 0.007160 -0.006928 -0.004703
6.49463 8.05186 8.82600 -0.005838 -0.005838 -0.002380
6.99890 6.90048 6.16238 -0.000768 0.009017 -0.001580
3.98787 8.93282 10.09652 0.010073 0.006734 -0.001751
18.82563 11.72663 7.29241 0.115646 -0.011419 0.263075
18.44385 12.41817 4.46417 0.006228 -0.050934 0.014598
20.60909 12.67778 9.49558 -0.026196 0.014510 0.042585
10.79916 9.80598 5.59814 0.026142 0.026845 0.007044
10.06448 11.35664 6.01892 -0.066723 -0.012765 -0.003975
11.05260 11.80313 8.94743 0.001025 -0.001577 0.001199
11.09053 7.61486 7.81828 0.000416 0.000446 0.003240
10.81041 8.07346 9.51326 0.000815 -0.003663 0.004226
12.26222 8.65430 8.67005 -0.008399 -0.001873 -0.002623
14.88619 10.85989 6.18394 -0.061704 0.187140 -0.020114
13.88013 9.71959 5.28672 -0.146980 0.114991 -0.041964
13.92408 9.68986 7.04406 -0.195129 0.077359 0.126726
13.27479 12.93212 7.86574 0.019189 0.025602 0.005526
13.32895 12.65261 4.53958 0.007441 0.012482 0.006618
6.91063 10.53990 9.52430 -0.004562 -0.007921 0.000504
6.31865 10.15814 7.18880 -0.003768 -0.007117 0.004409
5.02713 6.53194 10.32614 0.001586 0.011739 0.001127
6.10475 8.45286 11.43227 0.004979 0.004986 -0.006443
8.33988 6.21855 8.24015 -0.002906 0.002888 -0.002192
5.96865 5.58424 8.17135 -0.003195 -0.000268 -0.003829
7.79220 7.37994 5.74358 0.003802 0.001626 -0.007114
6.14460 7.11339 5.65286 -0.011448 0.005773 -0.011246
3.98272 9.88488 10.45280 -0.001139 0.000469 -0.003727
3.30808 8.81334 9.34977 -0.004015 0.002545 -0.000237
16.86419 7.67399 3.93925 0.010407 0.002297 0.023723
18.50645 7.14169 4.33521 0.000741 -0.000492 -0.012652
18.11619 5.78529 7.14273 0.033826 -0.067046 0.017334
15.01789 8.46041 6.26451 -0.023514 0.051660 -0.279167
15.49501 8.30361 7.93520 0.067792 -0.058550 0.159918
15.02643 6.88155 6.97459 0.068293 -0.380856 0.131448
14.86150 3.98280 3.93677 0.007075 -0.003821 0.002355
14.86339 5.52767 3.05552 -0.006487 0.000366 -0.000155
14.52856 5.50212 4.79789 0.001076 -0.002139 0.003099
17.50718 3.51770 5.74090 0.005607 -0.002867 -0.003828
17.46314 4.43665 2.28100 -0.003463 -0.000086 -0.008955
19.95498 9.53193 8.09920 0.001486 -0.005435 0.002067
20.24584 10.09965 5.73903 0.003177 -0.012295 -0.004062
18.19716 13.52351 9.04953 0.038994 -0.008772 0.003438
18.53183 11.22186 9.87538 0.037398 0.033780 -0.008572
16.61808 12.78469 6.22327 -0.016925 0.005970 0.021287
18.62043 14.17916 6.37998 -0.003560 0.004976 0.029844
17.95360 11.64555 4.01277 0.054460 0.092411 0.077100
19.39508 12.48734 4.09974 -0.129255 -0.005495 0.069577
21.24628 11.93525 9.76199 0.107394 -0.101389 0.050495
21.11368 13.45697 9.08820 0.102682 0.135213 -0.047457
-----------------------------------------------------------------------------------
total drift: 0.005306 0.027497 -0.007887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2288243642 eV
energy without entropy= -383.2807680708 energy(sigma->0) = -383.24613893
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.180
2 0.672 1.504 0.017 2.193
3 0.676 1.520 0.018 2.214
4 0.672 1.492 0.013 2.177
5 0.677 1.532 0.018 2.227
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.674 0.977 0.330 1.982
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.669 0.971 0.342 1.981
13 0.672 0.958 0.318 1.949
14 0.673 0.965 0.271 1.909
15 0.678 0.981 0.237 1.897
16 0.679 0.978 0.240 1.896
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.952 0.010 4.204
20 1.245 2.949 0.011 4.204
21 1.245 2.950 0.011 4.206
22 1.235 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.962 2.233 0.014 3.208
30 0.965 2.240 0.014 3.219
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.166
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
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 0.152 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 0.161
54 0.150 0.006 0.000 0.156
55 0.166 0.003 0.000 0.169
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
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 0.152
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 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.86 3.06 92.04
total amount of memory used by VASP MPI-rank0 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. 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): 312.823
User time (sec): 308.241
System time (sec): 4.583
Elapsed time (sec): 312.907
Maximum memory used (kb): 2924672.
Average memory used (kb): N/A
Minor page faults: 252732
Major page faults: 0
Voluntary context switches: 3557