iterations/neb0_image07_iter12_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 01:00:44
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- 32 1.10 31 1.10 8 1.85 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 38 1.10 37 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 0.464- 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 0.575 0.419- 20 1.66 19 1.68 3 1.84 1 1.85
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 1.49 30 1.72 28 1.76
16 0.604 0.640 0.408- 68 1.49 67 1.50 29 1.72 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 0.515- 40 0.97 8 1.68
20 0.416 0.624 0.330- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.461 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 0.217 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 1.72
30 0.687 0.634 0.633- 71 1.02 72 1.02 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 0.462 0.486 0.353- 3 1.10
39 0.464 0.485 0.470- 3 1.09
40 0.443 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 0.204 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 0.422 0.417- 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 1.49
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 0.646 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360413460 0.530682020 0.423293320
0.373044980 0.421667240 0.569730110
0.463408850 0.518469930 0.411854890
0.581541960 0.352035030 0.308630560
0.519165190 0.390849840 0.463696670
0.504676840 0.252331620 0.267074510
0.341377590 0.497657530 0.534355500
0.414840590 0.574516220 0.418629840
0.236131660 0.481228210 0.556977380
0.180494270 0.398239850 0.680247520
0.232107970 0.332511970 0.524373280
0.577373840 0.384817810 0.425907220
0.565571760 0.262976780 0.290652170
0.643077190 0.505315570 0.459175280
0.634187430 0.614233780 0.596714370
0.603681120 0.640155440 0.407522450
0.344668000 0.557938480 0.609564620
0.288453600 0.475693060 0.526386360
0.417206320 0.617321270 0.514518560
0.415651690 0.624343360 0.330462470
0.606014070 0.336280400 0.493791020
0.599229470 0.460506470 0.430492770
0.580738980 0.224297690 0.384945340
0.595239210 0.225916860 0.210800370
0.216516370 0.402500090 0.588400390
0.233326460 0.344961030 0.410820820
0.132962070 0.446577610 0.673116070
0.627526520 0.586360700 0.486430380
0.614790300 0.620893170 0.297683980
0.686917000 0.633990920 0.633149380
0.360015840 0.490243390 0.373221540
0.335480690 0.567726020 0.401268020
0.368451320 0.590081630 0.596498240
0.369711460 0.380662080 0.521231680
0.360378520 0.403585190 0.634232130
0.408769050 0.432631660 0.578009240
0.496119260 0.543085120 0.412305250
0.462475120 0.486324990 0.352600060
0.463702630 0.485265850 0.469592730
0.442528480 0.646558220 0.524379520
0.444330400 0.632584350 0.302677460
0.230384800 0.526911190 0.634948970
0.210654160 0.507826880 0.479258820
0.167606190 0.326535210 0.688420510
0.203526250 0.422576580 0.762149510
0.278020400 0.310852280 0.549336180
0.198984250 0.279137870 0.544759930
0.259771800 0.368923600 0.382900620
0.204840100 0.355601850 0.376850790
0.132790130 0.494178400 0.696854480
0.110296510 0.440589840 0.623320850
0.562118590 0.383777090 0.262622600
0.616853870 0.357163560 0.288996890
0.603867860 0.289283720 0.476203160
0.501040610 0.422222400 0.417285010
0.516556210 0.415089270 0.528990360
0.500914700 0.343549280 0.465186020
0.495364100 0.199215670 0.262457900
0.495410060 0.276451860 0.203697220
0.484260270 0.275166900 0.319871990
0.583555820 0.175960000 0.382715790
0.582073520 0.221908550 0.152042260
0.665141980 0.476675470 0.539956300
0.674831130 0.505055490 0.382585040
0.606550050 0.676219070 0.603259520
0.617707010 0.561196880 0.658254330
0.553875740 0.639324770 0.414863210
0.620648210 0.709059310 0.425300310
0.598449690 0.582437810 0.267547900
0.646404470 0.624431730 0.273359560
0.708229520 0.596759130 0.650840180
0.703806470 0.673026180 0.605836660
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)
0.36041346 0.53068202 0.42329332
0.37304498 0.42166724 0.56973011
0.46340885 0.51846993 0.41185489
0.58154196 0.35203503 0.30863056
0.51916519 0.39084984 0.46369667
0.50467684 0.25233162 0.26707451
0.34137759 0.49765753 0.53435550
0.41484059 0.57451622 0.41862984
0.23613166 0.48122821 0.55697738
0.18049427 0.39823985 0.68024752
0.23210797 0.33251197 0.52437328
0.57737384 0.38481781 0.42590722
0.56557176 0.26297678 0.29065217
0.64307719 0.50531557 0.45917528
0.63418743 0.61423378 0.59671437
0.60368112 0.64015544 0.40752245
0.34466800 0.55793848 0.60956462
0.28845360 0.47569306 0.52638636
0.41720632 0.61732127 0.51451856
0.41565169 0.62434336 0.33046247
0.60601407 0.33628040 0.49379102
0.59922947 0.46050647 0.43049277
0.58073898 0.22429769 0.38494534
0.59523921 0.22591686 0.21080037
0.21651637 0.40250009 0.58840039
0.23332646 0.34496103 0.41082082
0.13296207 0.44657761 0.67311607
0.62752652 0.58636070 0.48643038
0.61479030 0.62089317 0.29768398
0.68691700 0.63399092 0.63314938
0.36001584 0.49024339 0.37322154
0.33548069 0.56772602 0.40126802
0.36845132 0.59008163 0.59649824
0.36971146 0.38066208 0.52123168
0.36037852 0.40358519 0.63423213
0.40876905 0.43263166 0.57800924
0.49611926 0.54308512 0.41230525
0.46247512 0.48632499 0.35260006
0.46370263 0.48526585 0.46959273
0.44252848 0.64655822 0.52437952
0.44433040 0.63258435 0.30267746
0.23038480 0.52691119 0.63494897
0.21065416 0.50782688 0.47925882
0.16760619 0.32653521 0.68842051
0.20352625 0.42257658 0.76214951
0.27802040 0.31085228 0.54933618
0.19898425 0.27913787 0.54475993
0.25977180 0.36892360 0.38290062
0.20484010 0.35560185 0.37685079
0.13279013 0.49417840 0.69685448
0.11029651 0.44058984 0.62332085
0.56211859 0.38377709 0.26262260
0.61685387 0.35716356 0.28899689
0.60386786 0.28928372 0.47620316
0.50104061 0.42222240 0.41728501
0.51655621 0.41508927 0.52899036
0.50091470 0.34354928 0.46518602
0.49536410 0.19921567 0.26245790
0.49541006 0.27645186 0.20369722
0.48426027 0.27516690 0.31987199
0.58355582 0.17596000 0.38271579
0.58207352 0.22190855 0.15204226
0.66514198 0.47667547 0.53995630
0.67483113 0.50505549 0.38258504
0.60655005 0.67621907 0.60325952
0.61770701 0.56119688 0.65825433
0.55387574 0.63932477 0.41486321
0.62064821 0.70905931 0.42530031
0.59844969 0.58243781 0.26754790
0.64640447 0.62443173 0.27335956
0.70822952 0.59675913 0.65084018
0.70380647 0.67302618 0.60583666
position of ions in cartesian coordinates (Angst):
10.81240380 10.61364040 6.34939980
11.19134940 8.43334480 8.54595165
13.90226550 10.36939860 6.17782335
17.44625880 7.04070060 4.62945840
15.57495570 7.81699680 6.95545005
15.14030520 5.04663240 4.00611765
10.24132770 9.95315060 8.01533250
12.44521770 11.49032440 6.27944760
7.08394980 9.62456420 8.35466070
5.41482810 7.96479700 10.20371280
6.96323910 6.65023940 7.86559920
17.32121520 7.69635620 6.38860830
16.96715280 5.25953560 4.35978255
19.29231570 10.10631140 6.88762920
19.02562290 12.28467560 8.95071555
18.11043360 12.80310880 6.11283675
10.34004000 11.15876960 9.14346930
8.65360800 9.51386120 7.89579540
12.51618960 12.34642540 7.71777840
12.46955070 12.48686720 4.95693705
18.18042210 6.72560800 7.40686530
17.97688410 9.21012940 6.45739155
17.42216940 4.48595380 5.77418010
17.85717630 4.51833720 3.16200555
6.49549110 8.05000180 8.82600585
6.99979380 6.89922060 6.16231230
3.98886210 8.93155220 10.09674105
18.82579560 11.72721400 7.29645570
18.44370900 12.41786340 4.46525970
20.60751000 12.67981840 9.49724070
10.80047520 9.80486780 5.59832310
10.06442070 11.35452040 6.01902030
11.05353960 11.80163260 8.94747360
11.09134380 7.61324160 7.81847520
10.81135560 8.07170380 9.51348195
12.26307150 8.65263320 8.67013860
14.88357780 10.86170240 6.18457875
13.87425360 9.72649980 5.28900090
13.91107890 9.70531700 7.04389095
13.27585440 12.93116440 7.86569280
13.32991200 12.65168700 4.54016190
6.91154400 10.53822380 9.52423455
6.31962480 10.15653760 7.18888230
5.02818570 6.53070420 10.32630765
6.10578750 8.45153160 11.43224265
8.34061200 6.21704560 8.24004270
5.96952750 5.58275740 8.17139895
7.79315400 7.37847200 5.74350930
6.14520300 7.11203700 5.65276185
3.98370390 9.88356800 10.45281720
3.30889530 8.81179680 9.34981275
16.86355770 7.67554180 3.93933900
18.50561610 7.14327120 4.33495335
18.11603580 5.78567440 7.14304740
15.03121830 8.44444800 6.25927515
15.49668630 8.30178540 7.93485540
15.02744100 6.87098560 6.97779030
14.86092300 3.98431340 3.93686850
14.86230180 5.52903720 3.05545830
14.52780810 5.50333800 4.79807985
17.50667460 3.51920000 5.74073685
17.46220560 4.43817100 2.28063390
19.95425940 9.53350940 8.09934450
20.24493390 10.10110980 5.73877560
18.19650150 13.52438140 9.04889280
18.53121030 11.22393760 9.87381495
16.61627220 12.78649540 6.22294815
18.61944630 14.18118620 6.37950465
17.95349070 11.64875620 4.01321850
19.39213410 12.48863460 4.10039340
21.24688560 11.93518260 9.76260270
21.11419410 13.46052360 9.08754990
--------------------------------------------------------------------------------------------------------
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 1508492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. 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 2413
Maximum index for augmentation-charges 4251 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1508868E+04 (-0.4357401E+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 = 15519.98791329
-Hartree energ DENC = -21033.27056924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25767213
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00469884
eigenvalues EBANDS = -1047.95236296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.86790656 eV
energy without entropy = 1508.87260541 energy(sigma->0) = 1508.86947285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259236E+04 (-0.1184485E+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 = 15519.98791329
-Hartree energ DENC = -21033.27056924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25767213
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05014766
eigenvalues EBANDS = -2307.24339970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.63171633 eV
energy without entropy = 249.58156867 energy(sigma->0) = 249.61500044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6058654E+03 (-0.6019405E+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 = 15519.98791329
-Hartree energ DENC = -21033.27056924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25767213
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03433819
eigenvalues EBANDS = -2913.09297719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.23367063 eV
energy without entropy = -356.26800882 energy(sigma->0) = -356.24511669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7692696E+02 (-0.7660783E+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 = 15519.98791329
-Hartree energ DENC = -21033.27056924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25767213
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049426
eigenvalues EBANDS = -2990.01609408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.16063146 eV
energy without entropy = -433.19112572 energy(sigma->0) = -433.17079621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1804167E+01 (-0.1801171E+01)
number of electron 184.0000016 magnetization
augmentation part 8.2917611 magnetization
Broyden mixing:
rms(total) = 0.42750E+01 rms(broyden)= 0.42724E+01
rms(prec ) = 0.44348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21033.27056924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25767213
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03069776
eigenvalues EBANDS = -2991.82046440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96479828 eV
energy without entropy = -434.99549604 energy(sigma->0) = -434.97503086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4615960E+02 (-0.1492430E+02)
number of electron 184.0000009 magnetization
augmentation part 6.4075678 magnetization
Broyden mixing:
rms(total) = 0.20882E+01 rms(broyden)= 0.20874E+01
rms(prec ) = 0.21263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
1.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21459.88173476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.57816280
PAW double counting = 10159.37919786 -10013.90731907
entropy T*S EENTRO = 0.04475196
eigenvalues EBANDS = -2539.24787298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.80519530 eV
energy without entropy = -388.84994726 energy(sigma->0) = -388.82011262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3533468E+01 (-0.1294272E+01)
number of electron 184.0000008 magnetization
augmentation part 6.1081238 magnetization
Broyden mixing:
rms(total) = 0.10423E+01 rms(broyden)= 0.10420E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
1.2938 1.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21602.04928657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.87309761
PAW double counting = 15124.33511672 -14979.60939497
entropy T*S EENTRO = 0.04535381
eigenvalues EBANDS = -2401.09623305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27172756 eV
energy without entropy = -385.31708137 energy(sigma->0) = -385.28684549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425363E+01 (-0.2486015E+00)
number of electron 184.0000007 magnetization
augmentation part 6.2055419 magnetization
Broyden mixing:
rms(total) = 0.42642E+00 rms(broyden)= 0.42636E+00
rms(prec ) = 0.44465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
2.2759 1.0776 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21672.27373321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.82719961
PAW double counting = 17386.25242217 -17241.73818739
entropy T*S EENTRO = 0.01360686
eigenvalues EBANDS = -2333.15729161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84636469 eV
energy without entropy = -383.85997154 energy(sigma->0) = -383.85090030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5580293E+00 (-0.6123768E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1757205 magnetization
Broyden mixing:
rms(total) = 0.96793E-01 rms(broyden)= 0.96725E-01
rms(prec ) = 0.11592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
2.2708 1.0398 1.0398 1.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21752.87196272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01029830
PAW double counting = 19079.57423482 -18935.36621116
entropy T*S EENTRO = 0.02399498
eigenvalues EBANDS = -2255.88830854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28833543 eV
energy without entropy = -383.31233041 energy(sigma->0) = -383.29633376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6039542E-01 (-0.1448818E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1632665 magnetization
Broyden mixing:
rms(total) = 0.74386E-01 rms(broyden)= 0.74313E-01
rms(prec ) = 0.89518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
2.2221 1.4543 1.0512 1.0512 0.7840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21774.89571834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59286579
PAW double counting = 19136.71094980 -18992.45195355
entropy T*S EENTRO = 0.04298712
eigenvalues EBANDS = -2234.45668972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22794001 eV
energy without entropy = -383.27092714 energy(sigma->0) = -383.24226906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1658438E-01 (-0.5739657E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1619651 magnetization
Broyden mixing:
rms(total) = 0.75131E-01 rms(broyden)= 0.74941E-01
rms(prec ) = 0.89369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
2.2405 1.4494 1.0797 1.0797 0.8794 0.4469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21785.83266404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78411780
PAW double counting = 19124.29497323 -18979.98671020
entropy T*S EENTRO = 0.03985714
eigenvalues EBANDS = -2223.74054846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21135564 eV
energy without entropy = -383.25121278 energy(sigma->0) = -383.22464135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9121209E-02 (-0.9408603E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1628244 magnetization
Broyden mixing:
rms(total) = 0.48114E-01 rms(broyden)= 0.47866E-01
rms(prec ) = 0.61841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
2.1562 2.1562 1.1262 1.1262 0.9172 0.9172 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21792.64625365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92027068
PAW double counting = 19129.93097199 -18985.60304777
entropy T*S EENTRO = 0.04197357
eigenvalues EBANDS = -2217.07576813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20223443 eV
energy without entropy = -383.24420800 energy(sigma->0) = -383.21622562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1211888E-01 (-0.3869349E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1617633 magnetization
Broyden mixing:
rms(total) = 0.32893E-01 rms(broyden)= 0.32790E-01
rms(prec ) = 0.43415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.2640 2.2640 1.1864 1.1864 1.0814 0.7332 0.7332 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21809.63110036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22245806
PAW double counting = 19116.79791560 -18972.42257352
entropy T*S EENTRO = 0.04051170
eigenvalues EBANDS = -2200.42694592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19011555 eV
energy without entropy = -383.23062725 energy(sigma->0) = -383.20361945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1129061E-02 (-0.4117876E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1594490 magnetization
Broyden mixing:
rms(total) = 0.30067E-01 rms(broyden)= 0.29959E-01
rms(prec ) = 0.38490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.8965 2.5929 0.9413 0.9413 1.0928 1.0928 0.9058 0.4039 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21818.13509210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36702112
PAW double counting = 19112.92047006 -18968.53351685
entropy T*S EENTRO = 0.04049847
eigenvalues EBANDS = -2192.08024420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19124461 eV
energy without entropy = -383.23174308 energy(sigma->0) = -383.20474410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2429665E-03 (-0.1950293E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1586043 magnetization
Broyden mixing:
rms(total) = 0.28043E-01 rms(broyden)= 0.27985E-01
rms(prec ) = 0.34512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
3.1708 2.5146 1.2037 1.2037 1.1191 1.1191 0.9641 0.7960 0.4311 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21828.79975952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51839676
PAW double counting = 19091.33495170 -18946.92176037
entropy T*S EENTRO = 0.03967852
eigenvalues EBANDS = -2181.59261356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19148758 eV
energy without entropy = -383.23116610 energy(sigma->0) = -383.20471375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1400287E-01 (-0.1448454E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1569438 magnetization
Broyden mixing:
rms(total) = 0.27112E-01 rms(broyden)= 0.26949E-01
rms(prec ) = 0.31236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
3.6401 2.4825 2.0142 1.2918 0.9557 0.9557 0.9976 0.9976 0.5871 0.5131
0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21838.24197839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61017136
PAW double counting = 19080.47791768 -18936.06279672
entropy T*S EENTRO = 0.04125340
eigenvalues EBANDS = -2172.25967666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20549044 eV
energy without entropy = -383.24674384 energy(sigma->0) = -383.21924158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1090915E-01 (-0.1691843E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1564584 magnetization
Broyden mixing:
rms(total) = 0.22015E-01 rms(broyden)= 0.21928E-01
rms(prec ) = 0.24757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
4.1944 2.4795 2.1196 1.1599 1.1599 1.0323 1.0323 0.8737 0.8737 0.6778
0.5002 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21845.58559595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66136941
PAW double counting = 19069.11891208 -18924.70165754
entropy T*S EENTRO = 0.04142471
eigenvalues EBANDS = -2164.98047118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21639960 eV
energy without entropy = -383.25782431 energy(sigma->0) = -383.23020784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5223132E-02 (-0.3095839E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1564278 magnetization
Broyden mixing:
rms(total) = 0.89823E-02 rms(broyden)= 0.89507E-02
rms(prec ) = 0.10641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
5.0294 2.4225 2.4225 1.3001 1.3001 1.0893 1.0893 0.9078 0.7565 0.7565
0.7067 0.4914 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21848.86617242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68097235
PAW double counting = 19064.83324242 -18920.41327399
entropy T*S EENTRO = 0.04053155
eigenvalues EBANDS = -2161.72654152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22162273 eV
energy without entropy = -383.26215428 energy(sigma->0) = -383.23513325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7265882E-02 (-0.7790975E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1568412 magnetization
Broyden mixing:
rms(total) = 0.80835E-02 rms(broyden)= 0.80572E-02
rms(prec ) = 0.91930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
5.5667 2.5114 2.5114 1.2651 1.2651 1.1053 1.1053 1.0641 0.8396 0.8396
0.8071 0.6570 0.5023 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21851.49971674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68654220
PAW double counting = 19064.45612213 -18920.03359529
entropy T*S EENTRO = 0.04012821
eigenvalues EBANDS = -2159.10798801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22888861 eV
energy without entropy = -383.26901682 energy(sigma->0) = -383.24226468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.4402030E-02 (-0.6498064E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1565633 magnetization
Broyden mixing:
rms(total) = 0.32784E-02 rms(broyden)= 0.32471E-02
rms(prec ) = 0.42536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
6.4035 2.8387 2.3023 1.8694 1.1914 1.1914 1.2083 1.2083 0.8438 0.8438
0.9135 0.9135 0.6333 0.5031 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21852.53064290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68614371
PAW double counting = 19066.77047718 -18922.34771647
entropy T*S EENTRO = 0.04033813
eigenvalues EBANDS = -2158.08150916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23329064 eV
energy without entropy = -383.27362877 energy(sigma->0) = -383.24673668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7293278E-02 (-0.5124409E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1565493 magnetization
Broyden mixing:
rms(total) = 0.27778E-02 rms(broyden)= 0.27607E-02
rms(prec ) = 0.32891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
6.8831 3.2103 2.2035 2.1937 1.1573 1.1573 1.1961 1.1961 0.9156 0.9156
0.8586 0.8586 0.8001 0.6279 0.5035 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21853.56968990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67403949
PAW double counting = 19070.35091545 -18925.92617216
entropy T*S EENTRO = 0.04002706
eigenvalues EBANDS = -2157.03932275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24058392 eV
energy without entropy = -383.28061097 energy(sigma->0) = -383.25392627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2177730E-02 (-0.1012092E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1565204 magnetization
Broyden mixing:
rms(total) = 0.19872E-02 rms(broyden)= 0.19864E-02
rms(prec ) = 0.23222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
7.0840 3.3694 2.2377 2.2377 1.3117 1.3117 1.1084 1.1084 1.1224 1.1224
0.8215 0.8215 0.9197 0.8368 0.6233 0.5037 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21853.82570352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67002737
PAW double counting = 19071.67365254 -18927.24907752
entropy T*S EENTRO = 0.04011526
eigenvalues EBANDS = -2156.78139466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24276165 eV
energy without entropy = -383.28287690 energy(sigma->0) = -383.25613340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1852297E-02 (-0.9226458E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1565313 magnetization
Broyden mixing:
rms(total) = 0.12962E-02 rms(broyden)= 0.12949E-02
rms(prec ) = 0.15075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6453
7.6963 4.0026 2.4070 2.4070 1.4875 1.4875 1.1247 1.1247 1.0333 1.0333
0.9877 0.9877 0.8307 0.8307 0.7354 0.6352 0.5035 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21853.93782240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66674901
PAW double counting = 19071.46112718 -18927.03686784
entropy T*S EENTRO = 0.04015185
eigenvalues EBANDS = -2156.66757063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24461395 eV
energy without entropy = -383.28476580 energy(sigma->0) = -383.25799790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1090984E-02 (-0.4597706E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1564561 magnetization
Broyden mixing:
rms(total) = 0.85134E-03 rms(broyden)= 0.84853E-03
rms(prec ) = 0.99175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
7.9908 4.4238 2.4900 2.4900 1.5259 1.5259 1.1232 1.1232 1.0398 1.0398
1.0560 1.0495 1.0495 0.8283 0.8283 0.7681 0.6273 0.5036 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21854.04017791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66526845
PAW double counting = 19072.06784889 -18927.64374419
entropy T*S EENTRO = 0.04016802
eigenvalues EBANDS = -2156.56468709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24570493 eV
energy without entropy = -383.28587295 energy(sigma->0) = -383.25909427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4389560E-03 (-0.2125950E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1564149 magnetization
Broyden mixing:
rms(total) = 0.39726E-03 rms(broyden)= 0.39351E-03
rms(prec ) = 0.50399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7041
8.3644 4.8490 2.5687 2.5687 1.5824 1.5824 1.0821 1.0821 1.2681 1.2681
0.8328 0.8328 1.0303 1.0303 0.9589 0.9589 0.7906 0.6266 0.5036 0.3008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21854.05596081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66441522
PAW double counting = 19071.86175278 -18927.43766577
entropy T*S EENTRO = 0.04013709
eigenvalues EBANDS = -2156.54844128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24614389 eV
energy without entropy = -383.28628098 energy(sigma->0) = -383.25952292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2896051E-03 (-0.9455953E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1564118 magnetization
Broyden mixing:
rms(total) = 0.34483E-03 rms(broyden)= 0.34350E-03
rms(prec ) = 0.40488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
8.4387 4.9628 2.5196 2.5196 2.1610 1.4776 1.4776 1.1090 1.1090 1.1867
1.1867 1.0571 1.0571 0.3008 0.8286 0.8286 0.9373 0.9373 0.5036 0.6268
0.7579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21854.06889001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66443639
PAW double counting = 19071.60141339 -18927.17741339
entropy T*S EENTRO = 0.04016033
eigenvalues EBANDS = -2156.53575908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24643349 eV
energy without entropy = -383.28659382 energy(sigma->0) = -383.25982027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1512556E-03 (-0.5668369E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1564225 magnetization
Broyden mixing:
rms(total) = 0.27846E-03 rms(broyden)= 0.27829E-03
rms(prec ) = 0.32083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7698
8.7271 5.5412 3.2540 2.5112 2.2140 1.6190 1.6190 1.0749 1.0749 1.2226
1.2226 0.3008 1.0696 1.0696 0.9926 0.9926 0.8328 0.8328 0.5036 0.6268
0.8592 0.7757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21854.07690632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66471819
PAW double counting = 19071.34942381 -18926.92545700
entropy T*S EENTRO = 0.04015544
eigenvalues EBANDS = -2156.52813775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24658475 eV
energy without entropy = -383.28674019 energy(sigma->0) = -383.25996989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8858203E-04 (-0.4426067E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1564266 magnetization
Broyden mixing:
rms(total) = 0.16400E-03 rms(broyden)= 0.16335E-03
rms(prec ) = 0.18189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7506
8.7805 5.6303 3.3466 2.4429 1.7936 1.7709 1.7709 1.3002 1.3002 1.0968
1.0968 1.0547 1.0547 1.1051 1.1051 0.3008 0.8294 0.8294 0.8803 0.8803
0.5036 0.6268 0.7641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21854.06899285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66448244
PAW double counting = 19071.15536142 -18926.73133978
entropy T*S EENTRO = 0.04013872
eigenvalues EBANDS = -2156.53594217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24667333 eV
energy without entropy = -383.28681205 energy(sigma->0) = -383.26005290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1484700E-04 (-0.1059809E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1564261 magnetization
Broyden mixing:
rms(total) = 0.10490E-03 rms(broyden)= 0.10466E-03
rms(prec ) = 0.12409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7801
8.7883 5.9010 3.5248 2.5192 2.0577 1.9638 1.9638 1.0960 1.0960 1.3000
1.3000 1.2274 1.2274 0.3008 1.0683 1.0683 0.8312 0.8312 0.9192 0.9192
0.9195 0.5036 0.6267 0.7690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21854.06801326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66447953
PAW double counting = 19071.20438858 -18926.78034052
entropy T*S EENTRO = 0.04013282
eigenvalues EBANDS = -2156.53695423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24668818 eV
energy without entropy = -383.28682100 energy(sigma->0) = -383.26006578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2617809E-04 (-0.1733935E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1564026 magnetization
Broyden mixing:
rms(total) = 0.15568E-03 rms(broyden)= 0.15556E-03
rms(prec ) = 0.16470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7781
8.8674 6.1958 3.9055 2.4751 2.4751 1.6495 1.6495 1.3749 1.3749 1.2431
1.2431 1.1429 1.1429 0.3008 1.0649 1.0649 0.8310 0.8310 0.5036 1.0504
0.9041 0.9041 0.8623 0.6267 0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21854.06495960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66453683
PAW double counting = 19071.25076058 -18926.82674093
entropy T*S EENTRO = 0.04013113
eigenvalues EBANDS = -2156.54006125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24671435 eV
energy without entropy = -383.28684548 energy(sigma->0) = -383.26009140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6696695E-05 (-0.4566426E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1564026 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15519.98791329
-Hartree energ DENC = -21854.06535885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66453060
PAW double counting = 19071.23955200 -18926.81553347
entropy T*S EENTRO = 0.04012921
eigenvalues EBANDS = -2156.53965943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24672105 eV
energy without entropy = -383.28685026 energy(sigma->0) = -383.26009746
--------------------------------------------------------------------------------------------------------
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 -57.6188 2 -57.5455 3 -57.7992 4 -57.7077 5 -57.4628
6 -58.0378 7 -93.1938 8 -93.3877 9 -93.3002 10 -93.0202
11 -92.9732 12 -93.1803 13 -93.6010 14 -93.3165 15 -93.0346
16 -93.1963 17 -79.4904 18 -79.9304 19 -80.4181 20 -80.1340
21 -79.5203 22 -79.9511 23 -80.5074 24 -80.2937 25 -72.1880
26 -72.3689 27 -72.5132 28 -72.1676 29 -72.6528 30 -72.4019
31 -41.7329 32 -41.6709 33 -43.5427 34 -41.3569 35 -41.3014
36 -41.3805 37 -41.7353 38 -41.8201 39 -41.7474 40 -44.7643
41 -44.5648 42 -40.0595 43 -39.9589 44 -40.0217 45 -40.0186
46 -39.9311 47 -40.0091 48 -43.0836 49 -43.0958 50 -43.2069
51 -43.2188 52 -41.8460 53 -41.7461 54 -43.6323 55 -41.5773
56 -41.4566 57 -41.5051 58 -41.8196 59 -41.8757 60 -41.8118
61 -44.8159 62 -44.7281 63 -40.0682 64 -40.0416 65 -40.1018
66 -40.0587 67 -40.1606 68 -40.1716 69 -43.3505 70 -43.3197
71 -43.1369 72 -43.1491
E-fermi : -5.3608 XC(G=0): -1.0317 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0702 2.00000
2 -24.9383 2.00000
3 -24.5098 2.00000
4 -24.4273 2.00000
5 -24.2730 2.00000
6 -24.2235 2.00000
7 -23.7462 2.00000
8 -23.6988 2.00000
9 -20.8324 2.00000
10 -20.6957 2.00000
11 -20.5719 2.00000
12 -20.5121 2.00000
13 -19.8158 2.00000
14 -19.7465 2.00000
15 -17.4392 2.00000
16 -17.2978 2.00000
17 -16.9470 2.00000
18 -16.7395 2.00000
19 -16.4643 2.00000
20 -16.3320 2.00000
21 -13.7548 2.00000
22 -13.7422 2.00000
23 -13.4692 2.00000
24 -13.3399 2.00000
25 -13.0301 2.00000
26 -12.9865 2.00000
27 -12.5457 2.00000
28 -12.4313 2.00000
29 -12.4148 2.00000
30 -12.3483 2.00000
31 -11.8242 2.00000
32 -11.7735 2.00000
33 -11.7210 2.00000
34 -11.6234 2.00000
35 -11.5519 2.00000
36 -11.4943 2.00000
37 -10.7424 2.00000
38 -10.6589 2.00000
39 -10.3681 2.00000
40 -10.3268 2.00000
41 -10.1099 2.00000
42 -10.0257 2.00000
43 -9.8949 2.00000
44 -9.8470 2.00000
45 -9.8188 2.00000
46 -9.8153 2.00000
47 -9.7437 2.00000
48 -9.6607 2.00000
49 -9.5320 2.00000
50 -9.5053 2.00000
51 -9.4252 2.00000
52 -9.3720 2.00000
53 -9.2583 2.00000
54 -9.1988 2.00000
55 -9.1352 2.00000
56 -9.1016 2.00000
57 -8.8562 2.00000
58 -8.8251 2.00000
59 -8.7725 2.00000
60 -8.6702 2.00000
61 -8.6379 2.00000
62 -8.4799 2.00000
63 -8.3336 2.00000
64 -8.2743 2.00000
65 -8.2435 2.00000
66 -8.1647 2.00000
67 -8.0537 2.00000
68 -7.9859 2.00000
69 -7.8540 2.00000
70 -7.7984 2.00000
71 -7.7510 2.00000
72 -7.5779 2.00000
73 -7.4890 2.00000
74 -7.4049 2.00000
75 -7.3285 2.00000
76 -7.2691 2.00000
77 -7.2265 2.00000
78 -7.1802 2.00000
79 -7.0839 2.00000
80 -7.0329 2.00000
81 -6.8788 2.00000
82 -6.8377 2.00000
83 -6.7439 2.00000
84 -6.5697 2.00000
85 -6.2835 2.00000
86 -6.2736 2.00000
87 -6.0554 2.00001
88 -5.9995 2.00006
89 -5.8282 2.00466
90 -5.5867 2.06773
91 -5.5467 2.03232
92 -5.4941 1.89522
93 -0.9521 -0.00000
94 -0.6961 -0.00000
95 -0.5804 -0.00000
96 -0.4768 -0.00000
97 -0.3041 -0.00000
98 -0.2744 -0.00000
99 -0.1097 -0.00000
100 -0.0222 0.00000
101 0.0466 0.00000
102 0.1792 0.00000
103 0.2092 0.00000
104 0.2399 0.00000
105 0.2883 0.00000
106 0.3450 0.00000
107 0.4061 0.00000
108 0.4239 0.00000
109 0.4857 0.00000
110 0.5171 0.00000
111 0.5323 0.00000
112 0.5699 0.00000
113 0.6218 0.00000
114 0.6713 0.00000
115 0.7064 0.00000
116 0.7213 0.00000
117 0.7448 0.00000
118 0.7798 0.00000
119 0.8180 0.00000
120 0.8528 0.00000
121 0.8629 0.00000
122 0.8870 0.00000
123 0.9090 0.00000
124 0.9314 0.00000
125 0.9850 0.00000
126 1.0264 0.00000
127 1.0558 0.00000
128 1.0708 0.00000
129 1.0895 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 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.009
0.011 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.441 0.009 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.294 -3.096 0.028 -0.194 -0.114 0.004 -0.030 -0.018
-3.096 1.340 -0.020 0.157 0.085 -0.002 0.017 0.010
0.028 -0.020 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.194 0.157 -0.006 1.601 -0.006 0.005 0.129 0.002
-0.114 0.085 0.004 -0.006 1.600 -0.006 0.002 0.129
0.004 -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 3088.68078 5749.16546 6682.12933 1178.57361 1094.82865 -992.00861
Hartree 5146.61726 7781.00385 8926.42640 956.13530 930.50921 -945.41182
E(xc) -724.56795 -724.05314 -724.64962 0.63126 0.41143 0.02325
Local -10215.25263-15493.40214-17613.30611 -2092.26327 -2011.61132 1949.92250
n-local -63.26758 -64.02881 -66.17773 0.66360 0.48640 0.81076
augment 10.03171 9.35109 11.84501 -2.19144 -0.58562 -0.49723
Kinetic 2736.49927 2721.29115 2760.55984 -43.82742 -14.59704 -12.30526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4964110 -7.9097809 -10.4101318 -2.2783543 -0.5582903 0.5335865
in kB -1.5125286 -1.4080968 -1.8532086 -0.4055920 -0.0993867 0.0949889
external PRESSURE = -1.5912780 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
-----------------------------------------------------------------------------------------------
0.984E+02 -.162E+02 0.115E+03 -.970E+02 0.159E+02 -.112E+03 -.147E+01 0.353E+00 -.344E+01 0.109E-03 -.231E-04 -.640E-04
-.186E+02 0.129E+03 -.823E+02 0.169E+02 -.126E+03 0.815E+02 0.173E+01 -.246E+01 0.774E+00 0.118E-03 -.789E-05 0.777E-04
-.288E+02 -.528E+01 0.490E+02 0.264E+02 0.750E+01 -.487E+02 0.259E+01 -.232E+01 -.294E+00 0.599E-04 0.771E-04 -.453E-04
-.730E+02 -.492E+01 0.128E+03 0.719E+02 0.342E+01 -.124E+03 0.121E+01 0.148E+01 -.332E+01 -.581E-04 0.853E-04 0.139E-05
0.623E+02 0.625E+02 -.753E+02 -.592E+02 -.629E+02 0.746E+02 -.333E+01 0.344E+00 0.581E+00 -.123E-05 0.515E-04 0.988E-04
0.114E+03 0.960E+02 0.773E+02 -.111E+03 -.958E+02 -.764E+02 -.295E+01 -.195E+00 -.840E+00 0.399E-04 0.963E-04 0.609E-04
0.187E+02 0.219E+02 -.474E+01 -.151E+02 -.221E+02 0.473E+01 -.362E+01 0.128E+00 0.292E-01 -.292E-03 -.209E-03 -.121E-03
0.242E+02 -.360E+02 0.577E+02 -.225E+02 0.321E+02 -.588E+02 -.166E+01 0.390E+01 0.110E+01 0.149E-03 -.484E-04 -.160E-03
0.179E+03 -.127E+03 -.132E+02 -.181E+03 0.129E+03 0.138E+02 0.228E+01 -.206E+01 -.583E+00 0.711E-03 -.131E-04 -.296E-03
0.948E+02 0.765E+02 -.135E+03 -.952E+02 -.773E+02 0.137E+03 0.378E+00 0.890E+00 -.222E+01 0.482E-03 -.219E-03 0.448E-04
0.659E+02 0.185E+03 -.167E+02 -.654E+02 -.187E+03 0.161E+02 -.549E+00 0.237E+01 0.693E+00 0.158E-03 0.178E-04 -.346E-03
-.175E+02 0.396E+02 0.976E+01 0.146E+02 -.425E+02 -.930E+01 0.305E+01 0.285E+01 -.441E+00 0.143E-04 0.209E-03 0.111E-03
0.779E+01 0.564E+02 0.800E+02 -.103E+02 -.544E+02 -.809E+02 0.245E+01 -.197E+01 0.924E+00 -.385E-04 0.117E-03 0.852E-04
-.238E+03 0.101E+02 -.187E+02 0.241E+03 -.101E+02 0.196E+02 -.343E+01 -.531E-01 -.881E+00 -.285E-03 0.272E-03 -.118E-04
-.186E+02 -.788E+02 -.134E+03 0.178E+02 0.792E+02 0.136E+03 0.781E+00 -.471E+00 -.232E+01 0.225E-05 -.727E-04 -.326E-03
-.138E+02 -.183E+03 0.186E+02 0.131E+02 0.185E+03 -.194E+02 0.742E+00 -.157E+01 0.861E+00 0.406E-04 -.146E-03 0.166E-03
0.119E+03 -.187E+03 -.280E+03 -.144E+03 0.186E+03 0.309E+03 0.251E+02 0.147E+01 -.286E+02 0.312E-03 -.791E-04 0.275E-04
0.153E+03 -.275E+01 0.462E+02 -.151E+03 -.715E+01 -.572E+02 -.104E+01 0.991E+01 0.110E+02 0.353E-03 -.115E-03 -.270E-03
0.333E+01 -.258E+03 -.168E+03 -.320E+02 0.250E+03 0.186E+03 0.286E+02 0.838E+01 -.179E+02 0.400E-03 0.122E-04 -.835E-04
0.956E+02 -.241E+03 0.247E+03 -.131E+03 0.253E+03 -.255E+03 0.352E+02 -.117E+02 0.824E+01 0.238E-03 -.132E-03 0.512E-05
-.240E+03 0.148E+03 -.256E+03 0.258E+03 -.131E+03 0.285E+03 -.181E+02 -.172E+02 -.294E+02 -.769E-04 0.250E-04 0.266E-03
-.110E+03 -.602E+02 0.232E+02 0.978E+02 0.714E+02 -.296E+02 0.126E+02 -.112E+02 0.638E+01 -.858E-04 0.381E-03 0.396E-04
-.102E+03 0.262E+03 -.138E+03 0.107E+03 -.237E+03 0.163E+03 -.458E+01 -.245E+02 -.251E+02 -.983E-04 0.242E-04 0.154E-03
-.209E+03 0.187E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.333E+02 0.105E+02 -.143E+02 -.195E-03 0.175E-03 0.931E-04
0.133E+03 0.644E+02 -.549E+02 -.133E+03 -.660E+02 0.555E+02 -.281E+00 0.158E+01 -.619E+00 0.463E-03 -.962E-04 -.314E-03
0.108E+03 0.133E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.237E+01 0.152E+02 -.262E+01 0.114E-03 -.122E-03 -.113E-03
0.212E+03 -.302E+02 -.702E+02 -.212E+03 0.206E+02 0.795E+02 -.309E+00 0.961E+01 -.933E+01 -.176E-05 0.140E-03 -.229E-03
-.117E+03 -.102E+03 -.420E+02 0.117E+03 0.103E+03 0.421E+02 -.571E+00 -.738E+00 -.216E+00 -.624E-04 0.876E-04 -.128E-03
-.871E+02 -.135E+03 0.179E+03 0.793E+02 0.148E+03 -.179E+03 0.782E+01 -.135E+02 -.310E+00 -.696E-04 -.430E-04 0.402E-04
-.177E+03 -.952E+02 -.126E+03 0.167E+03 0.991E+02 0.137E+03 0.101E+02 -.388E+01 -.109E+02 -.270E-03 -.102E-03 -.200E-03
0.224E+02 0.432E+02 0.690E+02 -.224E+02 -.470E+02 -.726E+02 0.113E+00 0.384E+01 0.360E+01 0.283E-04 0.154E-06 -.171E-04
0.674E+02 -.540E+02 0.447E+02 -.711E+02 0.575E+02 -.464E+02 0.360E+01 -.353E+01 0.162E+01 0.353E-04 -.156E-04 -.900E-05
-.374E+02 -.852E+02 -.295E+02 0.432E+02 0.906E+02 0.281E+02 -.580E+01 -.539E+01 0.143E+01 0.105E-03 0.465E-04 -.388E-05
0.440E+01 0.729E+02 0.258E+02 -.488E+01 -.769E+02 -.293E+02 0.484E+00 0.404E+01 0.350E+01 0.282E-04 -.777E-05 0.309E-05
0.136E+02 0.445E+02 -.729E+02 -.155E+02 -.463E+02 0.776E+02 0.184E+01 0.179E+01 -.474E+01 0.365E-04 -.114E-04 0.519E-04
-.506E+02 0.162E+02 -.327E+02 0.558E+02 -.152E+02 0.334E+02 -.521E+01 -.102E+01 -.652E+00 0.589E-04 0.291E-05 0.356E-04
-.488E+02 -.357E+02 0.778E+01 0.537E+02 0.383E+02 -.774E+01 -.488E+01 -.235E+01 -.664E-01 0.193E-04 0.218E-04 -.835E-05
0.509E+01 0.316E+02 0.674E+02 -.533E+01 -.347E+02 -.719E+02 0.115E+00 0.316E+01 0.437E+01 0.112E-04 0.205E-04 -.245E-04
-.173E+01 0.299E+02 -.451E+02 0.169E+01 -.334E+02 0.497E+02 -.119E+00 0.339E+01 -.440E+01 0.187E-04 0.143E-04 0.120E-04
-.705E+02 -.926E+02 -.367E+02 0.769E+02 0.977E+02 0.382E+02 -.641E+01 -.507E+01 -.146E+01 0.134E-03 0.608E-04 0.114E-04
-.710E+02 -.487E+02 0.716E+02 0.782E+02 0.503E+02 -.753E+02 -.722E+01 -.155E+01 0.374E+01 0.244E-04 -.340E-04 0.160E-04
0.308E+02 -.470E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.309E+00 -.192E+01 -.241E+01 0.823E-04 0.305E-04 0.269E-05
0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.242E+01 0.489E-04 -.448E-05 -.507E-04
0.331E+02 0.508E+02 -.234E+02 -.339E+02 -.537E+02 0.236E+02 0.820E+00 0.299E+01 -.286E+00 0.617E-04 -.610E-04 0.462E-06
0.305E+01 -.320E+01 -.555E+02 -.161E+01 0.419E+01 0.581E+02 -.144E+01 -.990E+00 -.256E+01 0.127E-03 -.565E-05 0.657E-04
-.175E+02 0.499E+02 -.141E+02 0.204E+02 -.508E+02 0.149E+02 -.284E+01 0.907E+00 -.782E+00 0.471E-04 0.293E-05 -.161E-04
0.403E+02 0.566E+02 -.516E+01 -.424E+02 -.589E+02 0.579E+01 0.205E+01 0.225E+01 -.632E+00 0.442E-04 0.934E-06 -.497E-04
-.340E+02 -.106E+02 0.612E+02 0.396E+02 0.139E+02 -.642E+02 -.566E+01 -.330E+01 0.299E+01 -.715E-04 -.483E-04 0.414E-04
0.843E+02 0.143E+01 0.623E+02 -.904E+02 -.274E-01 -.660E+02 0.603E+01 -.140E+01 0.364E+01 0.129E-03 -.267E-04 0.486E-04
0.343E+02 -.776E+02 -.371E+02 -.343E+02 0.843E+02 0.397E+02 0.661E-01 -.673E+01 -.262E+01 0.225E-06 0.233E-03 0.531E-04
0.842E+02 0.425E+01 0.468E+02 -.891E+02 -.513E+01 -.520E+02 0.486E+01 0.893E+00 0.523E+01 -.162E-03 -.240E-05 -.207E-03
0.172E+02 -.341E+02 0.691E+02 -.199E+02 0.371E+02 -.724E+02 0.272E+01 -.305E+01 0.329E+01 -.158E-04 0.389E-04 -.775E-05
-.845E+02 -.443E+01 0.446E+02 0.896E+02 0.494E+01 -.460E+02 -.506E+01 -.514E+00 0.143E+01 -.247E-04 0.287E-04 0.796E-05
-.320E+02 0.102E+03 -.194E+02 0.316E+02 -.110E+03 0.174E+02 0.408E+00 0.783E+01 0.202E+01 -.112E-04 0.268E-04 0.509E-04
0.330E+02 -.106E+02 0.325E+02 -.359E+02 0.139E+02 -.363E+02 0.287E+01 -.328E+01 0.358E+01 0.113E-04 0.131E-04 0.146E-04
0.981E+01 -.898E+01 -.761E+02 -.101E+02 0.113E+02 0.811E+02 0.391E+00 -.240E+01 -.486E+01 0.344E-05 0.283E-05 0.251E-04
0.437E+02 0.647E+02 -.198E+02 -.463E+02 -.697E+02 0.201E+02 0.280E+01 0.467E+01 -.133E+00 0.951E-05 0.172E-04 0.337E-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 0.817E-05 -.667E-05 0.181E-04
0.354E+02 -.639E+01 0.690E+02 -.368E+02 0.872E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 -.336E-05 0.556E-04 -.288E-04
0.569E+02 0.542E+01 -.224E+02 -.599E+02 -.320E+01 0.263E+02 0.304E+01 -.221E+01 -.386E+01 -.146E-04 0.431E-04 0.482E-04
-.228E+02 0.128E+03 -.135E+02 0.236E+02 -.136E+03 0.134E+02 -.809E+00 0.824E+01 0.869E-01 -.918E-05 -.203E-04 0.376E-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 -.414E-04 0.206E-04 -.412E-04
-.581E+02 0.210E+02 -.400E+02 0.595E+02 -.223E+02 0.425E+02 -.136E+01 0.124E+01 -.248E+01 -.362E-04 0.327E-04 -.674E-05
-.706E+02 0.153E+01 0.335E+02 0.726E+02 -.155E+01 -.359E+02 -.198E+01 0.126E-01 0.236E+01 -.505E-04 0.500E-04 0.862E-05
0.111E+02 -.523E+02 -.265E+02 -.128E+02 0.549E+02 0.268E+02 0.169E+01 -.254E+01 -.270E+00 -.319E-05 -.391E-04 -.567E-04
0.509E+00 0.132E+02 -.524E+02 -.154E+01 -.154E+02 0.544E+02 0.104E+01 0.219E+01 -.194E+01 -.127E-04 0.151E-05 -.505E-04
0.251E+02 -.371E+02 0.164E+01 -.281E+02 0.371E+02 -.141E+01 0.298E+01 0.798E-02 -.226E+00 0.333E-04 -.926E-05 -.168E-05
-.230E+02 -.652E+02 0.789E+00 0.240E+02 0.681E+02 -.257E+00 -.102E+01 -.286E+01 -.531E+00 -.214E-04 -.642E-04 -.458E-05
0.181E+02 0.317E+02 0.666E+02 -.216E+02 -.370E+02 -.698E+02 0.351E+01 0.536E+01 0.325E+01 -.387E-04 -.341E-04 -.111E-04
-.898E+02 -.255E+02 0.535E+02 0.964E+02 0.260E+02 -.561E+02 -.665E+01 -.582E+00 0.263E+01 0.143E-04 -.585E-05 0.504E-05
-.791E+02 0.415E+02 -.379E+02 0.836E+02 -.468E+02 0.399E+02 -.450E+01 0.525E+01 -.199E+01 -.109E-03 0.483E-04 -.652E-04
-.678E+02 -.732E+02 0.138E+02 0.713E+02 0.788E+02 -.166E+02 -.356E+01 -.558E+01 0.280E+01 -.103E-03 -.103E-03 -.476E-05
-----------------------------------------------------------------------------------------------
-.419E+02 0.205E+02 0.934E+02 -.227E-12 -.995E-13 0.135E-12 0.419E+02 -.205E+02 -.934E+02 0.262E-02 0.655E-03 -.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81240 10.61364 6.34940 -0.071564 0.031734 -0.005916
11.19135 8.43334 8.54595 0.000276 0.004158 -0.002298
13.90227 10.36940 6.17782 0.179957 -0.104739 0.028626
17.44626 7.04070 4.62946 0.050881 -0.019094 -0.033319
15.57496 7.81700 6.95545 -0.180397 -0.030832 -0.043189
15.14031 5.04663 4.00612 0.002137 0.005623 -0.001367
10.24133 9.95315 8.01533 -0.017387 -0.003648 0.013059
12.44522 11.49032 6.27945 0.004188 0.047027 -0.048978
7.08395 9.62456 8.35466 -0.015695 -0.004376 0.002164
5.41483 7.96480 10.20371 -0.000399 -0.001634 -0.004225
6.96324 6.65024 7.86560 -0.004865 0.009329 0.009712
17.32122 7.69636 6.38861 0.175741 -0.103444 0.010490
16.96715 5.25954 4.35978 -0.010504 -0.023447 0.000305
19.29232 10.10631 6.88763 -0.025424 -0.015902 0.035454
19.02562 12.28468 8.95072 -0.041905 -0.014290 0.049490
18.11043 12.80311 6.11284 -0.008065 -0.012799 -0.015155
10.34004 11.15877 9.14347 -0.001223 0.002791 0.000488
8.65361 9.51386 7.89580 0.046364 0.005149 -0.005375
12.51619 12.34643 7.71778 -0.098312 0.140651 0.066985
12.46955 12.48687 4.95694 -0.145388 0.249965 -0.144650
18.18042 6.72561 7.40687 0.290676 -0.089959 0.042007
17.97688 9.21013 6.45739 0.034904 0.018016 0.013123
17.42217 4.48595 5.77418 -0.003495 -0.004520 0.002600
17.85718 4.51834 3.16201 0.004270 -0.001783 -0.007627
6.49549 8.05000 8.82601 0.000116 0.008933 -0.003106
6.99979 6.89922 6.16231 -0.005601 0.000621 -0.001493
3.98886 8.93155 10.09674 0.007879 -0.007648 -0.004722
18.82580 11.72721 7.29646 -0.013524 0.011700 -0.070541
18.44371 12.41786 4.46526 0.030322 -0.037915 -0.018490
20.60751 12.67982 9.49724 -0.020451 0.017438 0.012816
10.80048 9.80487 5.59832 0.028383 0.031577 0.005749
10.06442 11.35452 6.01902 -0.105043 -0.002400 -0.011645
11.05354 11.80163 8.94747 0.001840 0.001302 0.005017
11.09134 7.61324 7.81848 -0.000601 0.001383 0.003353
10.81136 8.07170 9.51348 -0.000221 0.000573 -0.000849
12.26307 8.65263 8.67014 -0.007677 -0.002686 -0.002511
14.88358 10.86170 6.18458 0.028520 0.233877 -0.029517
13.87425 9.72650 5.28900 -0.131410 0.021263 -0.150882
13.91108 9.70532 7.04389 -0.151965 -0.025594 0.182846
13.27585 12.93116 7.86569 0.004980 0.020240 0.009444
13.32991 12.65169 4.54016 -0.032945 0.008985 0.020082
6.91154 10.53822 9.52423 -0.003004 -0.000185 0.002603
6.31962 10.15654 7.18888 -0.004173 -0.000095 -0.003596
5.02819 6.53070 10.32631 0.000146 0.000179 0.003911
6.10579 8.45153 11.43224 0.004423 0.004735 0.000711
8.34061 6.21705 8.24004 0.005061 -0.003550 -0.003138
5.96953 5.58276 8.17140 -0.005141 -0.006985 -0.001646
7.79315 7.37847 5.74351 0.001096 0.003297 -0.005594
6.14520 7.11204 5.65276 -0.000032 0.004396 -0.004150
3.98370 9.88357 10.45282 0.000052 0.002415 -0.003753
3.30890 8.81180 9.34981 0.006722 0.004719 0.010173
16.86356 7.67554 3.93934 0.007485 0.007237 0.030624
18.50562 7.14327 4.33495 0.011826 -0.006883 -0.030744
18.11604 5.78567 7.14305 0.044387 -0.088244 0.023392
15.03122 8.44445 6.25928 -0.066087 0.088329 -0.254123
15.49669 8.30179 7.93486 0.058064 -0.061655 0.181131
15.02744 6.87099 6.97779 0.120497 -0.331122 0.150423
14.86092 3.98431 3.93687 0.008880 -0.003630 0.002106
14.86230 5.52904 3.05546 -0.008142 0.000962 -0.000177
14.52781 5.50334 4.79808 0.000180 -0.000880 0.002468
17.50667 3.51920 5.74074 0.003600 0.014324 -0.003564
17.46221 4.43817 2.28063 -0.000903 0.000140 -0.002213
19.95426 9.53351 8.09934 -0.014580 -0.001767 -0.028454
20.24493 10.10111 5.73878 -0.011521 -0.005931 -0.006588
18.19650 13.52438 9.04889 0.011240 -0.002621 -0.013919
18.53121 11.22394 9.87381 0.006432 -0.000123 -0.005348
16.61627 12.78650 6.22295 0.012085 0.002377 0.003751
18.61945 14.18119 6.37950 -0.005662 -0.016050 0.000061
17.95349 11.64876 4.01322 -0.010340 0.020154 0.012837
19.39213 12.48863 4.10039 -0.025888 0.007360 0.025504
21.24689 11.93518 9.76260 0.027812 -0.015496 0.006815
21.11419 13.46052 9.08755 0.028114 0.018965 0.002549
-----------------------------------------------------------------------------------
total drift: 0.005607 0.027870 -0.008134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2467210515 eV
energy without entropy= -383.2868502637 energy(sigma->0) = -383.26009746
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.181
2 0.672 1.504 0.017 2.193
3 0.677 1.523 0.018 2.218
4 0.672 1.492 0.013 2.178
5 0.677 1.530 0.018 2.225
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.674 0.977 0.329 1.980
9 0.675 0.965 0.273 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.669 0.971 0.343 1.983
13 0.672 0.958 0.318 1.949
14 0.674 0.965 0.271 1.910
15 0.678 0.982 0.239 1.899
16 0.679 0.977 0.238 1.894
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.952 0.010 4.204
20 1.245 2.948 0.011 4.203
21 1.245 2.951 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 0.963 2.234 0.014 3.211
30 0.963 2.238 0.014 3.215
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.163 0.002 0.000 0.165
39 0.164 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 0.002 0.000 0.169
56 0.162 0.002 0.000 0.165
57 0.163 0.002 0.000 0.165
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 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.86 3.06 92.04
total amount of memory used by VASP MPI-rank0 1508492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. 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): 308.121
User time (sec): 303.726
System time (sec): 4.395
Elapsed time (sec): 308.228
Maximum memory used (kb): 2928664.
Average memory used (kb): N/A
Minor page faults: 248989
Major page faults: 0
Voluntary context switches: 3526