iterations/neb0_image06_iter38_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 06:03:16
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.217 0.527 0.328- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.269 0.396 0.280- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.138 0.455 0.229- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.641 0.484- 53 1.10 52 1.10 12 1.84 13 1.85
5 0.556 0.584 0.503- 55 1.10 57 1.11 56 1.12 12 1.84
6 0.594 0.776 0.484- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.270 0.489 0.286- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.170 0.535 0.247- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.362 0.539 0.362- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.447 0.472 0.353- 45 1.48 44 1.52 25 1.73 27 1.77
11 0.376 0.421 0.488- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.609 0.577 0.441- 22 1.64 21 1.67 5 1.84 4 1.84
13 0.642 0.727 0.439- 24 1.66 23 1.68 4 1.85 6 1.88
14 0.635 0.422 0.433- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.570 0.321 0.363- 65 1.49 66 1.49 30 1.73 28 1.74
16 0.564 0.367 0.558- 67 1.49 68 1.50 29 1.70 28 1.78
17 0.283 0.521 0.188- 33 0.98 7 1.65
18 0.310 0.511 0.357- 9 1.65 7 1.65
19 0.194 0.562 0.154- 40 0.97 8 1.67
20 0.134 0.595 0.275- 41 0.97 8 1.66
21 0.599 0.585 0.332- 54 0.98 12 1.67
22 0.626 0.501 0.460- 14 1.64 12 1.64
23 0.638 0.715 0.328- 61 0.97 13 1.68
24 0.689 0.769 0.455- 62 0.97 13 1.66
25 0.395 0.475 0.404- 10 1.73 9 1.75 11 1.75
26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73
27 0.458 0.559 0.344- 51 1.03 50 1.09 10 1.77
28 0.589 0.370 0.450- 15 1.74 14 1.74 16 1.78
29 0.600 0.386 0.643- 69 1.02 70 1.02 16 1.70
30 0.604 0.258 0.324- 72 1.02 71 1.02 15 1.73
31 0.205 0.498 0.387- 1 1.10
32 0.225 0.577 0.352- 1 1.10
33 0.258 0.543 0.158- 17 0.98
34 0.263 0.373 0.346- 2 1.10
35 0.300 0.377 0.253- 2 1.10
36 0.242 0.379 0.235- 2 1.10
37 0.112 0.462 0.179- 3 1.10
38 0.123 0.438 0.292- 3 1.10
39 0.161 0.415 0.206- 3 1.10
40 0.176 0.584 0.110- 19 0.97
41 0.106 0.583 0.301- 20 0.97
42 0.378 0.559 0.273- 9 1.48
43 0.361 0.598 0.424- 9 1.49
44 0.475 0.427 0.412- 10 1.52
45 0.452 0.449 0.260- 10 1.48
46 0.345 0.372 0.448- 11 1.49
47 0.416 0.387 0.526- 11 1.49
48 0.315 0.476 0.562- 26 1.02
49 0.363 0.490 0.617- 26 1.02
50 0.492 0.565 0.319- 27 1.09
51 0.459 0.580 0.407- 27 1.03
52 0.641 0.641 0.557- 4 1.10
53 0.682 0.623 0.473- 4 1.10
54 0.613 0.625 0.306- 21 0.98
55 0.555 0.578 0.576- 5 1.10
56 0.542 0.537 0.473- 5 1.12
57 0.536 0.628 0.481- 5 1.11
58 0.593 0.827 0.454- 6 1.10
59 0.596 0.782 0.557- 6 1.10
60 0.561 0.752 0.469- 6 1.10
61 0.645 0.752 0.290- 23 0.97
62 0.689 0.803 0.500- 24 0.97
63 0.646 0.418 0.336- 14 1.50
64 0.674 0.402 0.488- 14 1.49
65 0.528 0.290 0.395- 15 1.49
66 0.561 0.364 0.283- 15 1.49
67 0.527 0.417 0.566- 16 1.49
68 0.547 0.297 0.569- 16 1.50
69 0.606 0.434 0.660- 29 1.02
70 0.627 0.357 0.658- 29 1.02
71 0.629 0.270 0.280- 30 1.02
72 0.614 0.220 0.365- 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)
0.216545000 0.526651010 0.327990560
0.268626150 0.396285390 0.280034920
0.138299580 0.455298770 0.229424150
0.647420460 0.640710020 0.484206200
0.556017960 0.584059990 0.502799790
0.593724480 0.776241350 0.483777980
0.270303100 0.489476930 0.286364630
0.169887950 0.534930100 0.247189940
0.361512290 0.539317420 0.362312810
0.446702270 0.471834530 0.353441250
0.375827090 0.421196400 0.488203120
0.608705610 0.577091760 0.441301160
0.641888920 0.726501790 0.438742250
0.634862500 0.422294160 0.433357440
0.569737680 0.321390770 0.362893750
0.564435050 0.367305530 0.558406810
0.282796680 0.521208770 0.187720010
0.309961520 0.511022790 0.357330940
0.194427780 0.561742180 0.153530490
0.134437450 0.595389300 0.275190040
0.599447140 0.584913260 0.332052230
0.625942380 0.500581740 0.460351080
0.637980690 0.714682980 0.328381270
0.688956950 0.768760530 0.454636360
0.394823790 0.474632270 0.403568700
0.346784070 0.459272870 0.573506860
0.458159130 0.558623660 0.344403880
0.589077930 0.370372540 0.450347960
0.599932540 0.385967430 0.643171400
0.604323620 0.258241800 0.324168910
0.205008520 0.498087040 0.386530620
0.224607510 0.577478670 0.351915620
0.257644340 0.542842410 0.157527890
0.263361800 0.373030590 0.345605610
0.300273580 0.377027840 0.253296220
0.241806480 0.379491110 0.235269300
0.111750900 0.461788580 0.179488950
0.122712910 0.437913400 0.291783560
0.160528530 0.415228910 0.205993360
0.175673990 0.584215530 0.110105470
0.105986760 0.582995100 0.301089690
0.377910020 0.558878500 0.272865470
0.361012310 0.597710160 0.424108160
0.475103110 0.426927110 0.412126950
0.451565820 0.449350640 0.260015590
0.344536430 0.371770790 0.447541280
0.415875530 0.387488230 0.526152330
0.315376150 0.476109510 0.561611680
0.362786290 0.490277150 0.616688540
0.491713340 0.565213840 0.318538730
0.458744870 0.579597910 0.406902150
0.640514060 0.640882230 0.556551330
0.681633000 0.623179480 0.472718210
0.613144250 0.625002230 0.305671000
0.554569910 0.577594750 0.575606330
0.542273940 0.537212370 0.473069090
0.536334100 0.628042070 0.481177700
0.592904320 0.826761800 0.454412410
0.595821100 0.781941890 0.556775980
0.561461510 0.752477200 0.468984340
0.645062130 0.752405110 0.290276070
0.689191910 0.803042900 0.500009950
0.645923350 0.417725010 0.335733340
0.674014130 0.402350920 0.487829600
0.527905890 0.289528300 0.395498480
0.561448970 0.364383810 0.283173760
0.527180800 0.416547950 0.565953700
0.547236460 0.297395980 0.569424040
0.605925570 0.434435170 0.659637520
0.626828930 0.356902630 0.657938640
0.628964610 0.269674330 0.280231480
0.613812020 0.220395770 0.365170960
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)
0.21654500 0.52665101 0.32799056
0.26862615 0.39628539 0.28003492
0.13829958 0.45529877 0.22942415
0.64742046 0.64071002 0.48420620
0.55601796 0.58405999 0.50279979
0.59372448 0.77624135 0.48377798
0.27030310 0.48947693 0.28636463
0.16988795 0.53493010 0.24718994
0.36151229 0.53931742 0.36231281
0.44670227 0.47183453 0.35344125
0.37582709 0.42119640 0.48820312
0.60870561 0.57709176 0.44130116
0.64188892 0.72650179 0.43874225
0.63486250 0.42229416 0.43335744
0.56973768 0.32139077 0.36289375
0.56443505 0.36730553 0.55840681
0.28279668 0.52120877 0.18772001
0.30996152 0.51102279 0.35733094
0.19442778 0.56174218 0.15353049
0.13443745 0.59538930 0.27519004
0.59944714 0.58491326 0.33205223
0.62594238 0.50058174 0.46035108
0.63798069 0.71468298 0.32838127
0.68895695 0.76876053 0.45463636
0.39482379 0.47463227 0.40356870
0.34678407 0.45927287 0.57350686
0.45815913 0.55862366 0.34440388
0.58907793 0.37037254 0.45034796
0.59993254 0.38596743 0.64317140
0.60432362 0.25824180 0.32416891
0.20500852 0.49808704 0.38653062
0.22460751 0.57747867 0.35191562
0.25764434 0.54284241 0.15752789
0.26336180 0.37303059 0.34560561
0.30027358 0.37702784 0.25329622
0.24180648 0.37949111 0.23526930
0.11175090 0.46178858 0.17948895
0.12271291 0.43791340 0.29178356
0.16052853 0.41522891 0.20599336
0.17567399 0.58421553 0.11010547
0.10598676 0.58299510 0.30108969
0.37791002 0.55887850 0.27286547
0.36101231 0.59771016 0.42410816
0.47510311 0.42692711 0.41212695
0.45156582 0.44935064 0.26001559
0.34453643 0.37177079 0.44754128
0.41587553 0.38748823 0.52615233
0.31537615 0.47610951 0.56161168
0.36278629 0.49027715 0.61668854
0.49171334 0.56521384 0.31853873
0.45874487 0.57959791 0.40690215
0.64051406 0.64088223 0.55655133
0.68163300 0.62317948 0.47271821
0.61314425 0.62500223 0.30567100
0.55456991 0.57759475 0.57560633
0.54227394 0.53721237 0.47306909
0.53633410 0.62804207 0.48117770
0.59290432 0.82676180 0.45441241
0.59582110 0.78194189 0.55677598
0.56146151 0.75247720 0.46898434
0.64506213 0.75240511 0.29027607
0.68919191 0.80304290 0.50000995
0.64592335 0.41772501 0.33573334
0.67401413 0.40235092 0.48782960
0.52790589 0.28952830 0.39549848
0.56144897 0.36438381 0.28317376
0.52718080 0.41654795 0.56595370
0.54723646 0.29739598 0.56942404
0.60592557 0.43443517 0.65963752
0.62682893 0.35690263 0.65793864
0.62896461 0.26967433 0.28023148
0.61381202 0.22039577 0.36517096
position of ions in cartesian coordinates (Angst):
6.49635000 10.53302020 4.91985840
8.05878450 7.92570780 4.20052380
4.14898740 9.10597540 3.44136225
19.42261380 12.81420040 7.26309300
16.68053880 11.68119980 7.54199685
17.81173440 15.52482700 7.25666970
8.10909300 9.78953860 4.29546945
5.09663850 10.69860200 3.70784910
10.84536870 10.78634840 5.43469215
13.40106810 9.43669060 5.30161875
11.27481270 8.42392800 7.32304680
18.26116830 11.54183520 6.61951740
19.25666760 14.53003580 6.58113375
19.04587500 8.44588320 6.50036160
17.09213040 6.42781540 5.44340625
16.93305150 7.34611060 8.37610215
8.48390040 10.42417540 2.81580015
9.29884560 10.22045580 5.35996410
5.83283340 11.23484360 2.30295735
4.03312350 11.90778600 4.12785060
17.98341420 11.69826520 4.98078345
18.77827140 10.01163480 6.90526620
19.13942070 14.29365960 4.92571905
20.66870850 15.37521060 6.81954540
11.84471370 9.49264540 6.05353050
10.40352210 9.18545740 8.60260290
13.74477390 11.17247320 5.16605820
17.67233790 7.40745080 6.75521940
17.99797620 7.71934860 9.64757100
18.12970860 5.16483600 4.86253365
6.15025560 9.96174080 5.79795930
6.73822530 11.54957340 5.27873430
7.72933020 10.85684820 2.36291835
7.90085400 7.46061180 5.18408415
9.00820740 7.54055680 3.79944330
7.25419440 7.58982220 3.52903950
3.35252700 9.23577160 2.69233425
3.68138730 8.75826800 4.37675340
4.81585590 8.30457820 3.08990040
5.27021970 11.68431060 1.65158205
3.17960280 11.65990200 4.51634535
11.33730060 11.17757000 4.09298205
10.83036930 11.95420320 6.36162240
14.25309330 8.53854220 6.18190425
13.54697460 8.98701280 3.90023385
10.33609290 7.43541580 6.71311920
12.47626590 7.74976460 7.89228495
9.46128450 9.52219020 8.42417520
10.88358870 9.80554300 9.25032810
14.75140020 11.30427680 4.77808095
13.76234610 11.59195820 6.10353225
19.21542180 12.81764460 8.34826995
20.44899000 12.46358960 7.09077315
18.39432750 12.50004460 4.58506500
16.63709730 11.55189500 8.63409495
16.26821820 10.74424740 7.09603635
16.09002300 12.56084140 7.21766550
17.78712960 16.53523600 6.81618615
17.87463300 15.63883780 8.35163970
16.84384530 15.04954400 7.03476510
19.35186390 15.04810220 4.35414105
20.67575730 16.06085800 7.50014925
19.37770050 8.35450020 5.03600010
20.22042390 8.04701840 7.31744400
15.83717670 5.79056600 5.93247720
16.84346910 7.28767620 4.24760640
15.81542400 8.33095900 8.48930550
16.41709380 5.94791960 8.54136060
18.17776710 8.68870340 9.89456280
18.80486790 7.13805260 9.86907960
18.86893830 5.39348660 4.20347220
18.41436060 4.40791540 5.47756440
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2389
Maximum index for augmentation-charges 1435 (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 : 330
total energy-change (2. order) : 0.1447179E+04 (-0.4422563E+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 = 14821.92738925
-Hartree energ DENC = -20340.41551100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05916264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03291655
eigenvalues EBANDS = -1104.27535904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.17855058 eV
energy without entropy = 1447.14563403 energy(sigma->0) = 1447.16757840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216747E+04 (-0.1140643E+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 = 14821.92738925
-Hartree energ DENC = -20340.41551100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05916264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05995008
eigenvalues EBANDS = -2321.04964345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.43129969 eV
energy without entropy = 230.37134962 energy(sigma->0) = 230.41131634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5952668E+03 (-0.5919873E+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 = 14821.92738925
-Hartree energ DENC = -20340.41551100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05916264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02290315
eigenvalues EBANDS = -2916.27937577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.83547955 eV
energy without entropy = -364.85838270 energy(sigma->0) = -364.84311393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6778195E+02 (-0.6754737E+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 = 14821.92738925
-Hartree energ DENC = -20340.41551100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05916264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03490745
eigenvalues EBANDS = -2984.07332797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.61742745 eV
energy without entropy = -432.65233490 energy(sigma->0) = -432.62906327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1541716E+01 (-0.1538935E+01)
number of electron 183.9999949 magnetization
augmentation part 8.2644763 magnetization
Broyden mixing:
rms(total) = 0.42623E+01 rms(broyden)= 0.42599E+01
rms(prec ) = 0.44223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -20340.41551100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05916264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03550450
eigenvalues EBANDS = -2985.61564117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.15914361 eV
energy without entropy = -434.19464810 energy(sigma->0) = -434.17097844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4572369E+02 (-0.1493124E+02)
number of electron 183.9999955 magnetization
augmentation part 6.3573399 magnetization
Broyden mixing:
rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01
rms(prec ) = 0.21169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -20768.65980693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.28310041
PAW double counting = 10135.30549356 -9989.80707801
entropy T*S EENTRO = 0.02766679
eigenvalues EBANDS = -2531.75392357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.43545290 eV
energy without entropy = -388.46311969 energy(sigma->0) = -388.44467516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3441501E+01 (-0.1261283E+01)
number of electron 183.9999957 magnetization
augmentation part 6.0779134 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -20909.61791803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34944649
PAW double counting = 15021.49986539 -14876.69795449
entropy T*S EENTRO = 0.03034549
eigenvalues EBANDS = -2394.72683192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.99395223 eV
energy without entropy = -385.02429772 energy(sigma->0) = -385.00406739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1442461E+01 (-0.2705152E+00)
number of electron 183.9999956 magnetization
augmentation part 6.1694505 magnetization
Broyden mixing:
rms(total) = 0.42788E+00 rms(broyden)= 0.42783E+00
rms(prec ) = 0.44653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.2687 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -20984.00649709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37957843
PAW double counting = 17284.81031886 -17140.22416387
entropy T*S EENTRO = 0.01188268
eigenvalues EBANDS = -2322.69170489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55149103 eV
energy without entropy = -383.56337370 energy(sigma->0) = -383.55545192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5668993E+00 (-0.6243614E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1442495 magnetization
Broyden mixing:
rms(total) = 0.98942E-01 rms(broyden)= 0.98882E-01
rms(prec ) = 0.12016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
2.2733 1.0330 1.0330 1.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21066.53687915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47075609
PAW double counting = 18965.72717469 -18821.43255394
entropy T*S EENTRO = 0.02242750
eigenvalues EBANDS = -2243.40461178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98459175 eV
energy without entropy = -383.00701926 energy(sigma->0) = -382.99206759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6858105E-01 (-0.1882961E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1306110 magnetization
Broyden mixing:
rms(total) = 0.83998E-01 rms(broyden)= 0.83898E-01
rms(prec ) = 0.99666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.2906 1.2157 0.9038 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21090.25246723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07064966
PAW double counting = 19032.22496549 -18887.88977119
entropy T*S EENTRO = 0.03367351
eigenvalues EBANDS = -2220.27215579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91601070 eV
energy without entropy = -382.94968421 energy(sigma->0) = -382.92723521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1055940E-01 (-0.1739779E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1293509 magnetization
Broyden mixing:
rms(total) = 0.67435E-01 rms(broyden)= 0.67305E-01
rms(prec ) = 0.84961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
2.0661 1.9144 1.1141 1.1141 0.7904 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21098.40835512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22080874
PAW double counting = 19046.56343430 -18902.19984637
entropy T*S EENTRO = 0.03053573
eigenvalues EBANDS = -2212.28112344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90545131 eV
energy without entropy = -382.93598704 energy(sigma->0) = -382.91562988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3628467E-01 (-0.6123163E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1303872 magnetization
Broyden mixing:
rms(total) = 0.37539E-01 rms(broyden)= 0.37406E-01
rms(prec ) = 0.52266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
2.4455 2.4455 1.0461 1.0461 0.9780 0.9780 0.4179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21117.57233750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51398636
PAW double counting = 19029.00132355 -18884.57136008
entropy T*S EENTRO = 0.04056861
eigenvalues EBANDS = -2193.45044242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86916664 eV
energy without entropy = -382.90973525 energy(sigma->0) = -382.88268951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1637130E-01 (-0.2317370E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1275432 magnetization
Broyden mixing:
rms(total) = 0.33516E-01 rms(broyden)= 0.33491E-01
rms(prec ) = 0.43038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
2.6179 2.6179 1.0463 1.0463 1.0611 1.0611 0.7294 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21138.51799307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86791914
PAW double counting = 19027.09710076 -18882.62780605
entropy T*S EENTRO = 0.04586148
eigenvalues EBANDS = -2172.88697244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85279534 eV
energy without entropy = -382.89865682 energy(sigma->0) = -382.86808250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1284086E-02 (-0.2017744E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1243713 magnetization
Broyden mixing:
rms(total) = 0.20337E-01 rms(broyden)= 0.20244E-01
rms(prec ) = 0.27888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
2.8954 2.6222 1.0456 1.0456 1.0871 1.0871 0.8837 0.7967 0.4837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21149.56718764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00101033
PAW double counting = 19010.84723691 -18866.36579045
entropy T*S EENTRO = 0.04416535
eigenvalues EBANDS = -2161.98260877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85407943 eV
energy without entropy = -382.89824478 energy(sigma->0) = -382.86880121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5825954E-02 (-0.6856391E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1245235 magnetization
Broyden mixing:
rms(total) = 0.17635E-01 rms(broyden)= 0.17599E-01
rms(prec ) = 0.23522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
3.0612 2.6439 1.3305 1.3305 1.0405 1.0405 1.0291 1.0291 0.5517 0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21157.49531095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06926994
PAW double counting = 18995.03955749 -18850.54640049
entropy T*S EENTRO = 0.04438537
eigenvalues EBANDS = -2154.14050159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85990538 eV
energy without entropy = -382.90429075 energy(sigma->0) = -382.87470050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1051692E-01 (-0.5819112E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1230855 magnetization
Broyden mixing:
rms(total) = 0.14975E-01 rms(broyden)= 0.14929E-01
rms(prec ) = 0.19013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
3.9724 2.5038 1.8603 0.9427 0.9427 1.1222 1.0179 1.0179 0.9443 0.4876
0.4876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21165.45849323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12628638
PAW double counting = 18982.86114701 -18838.36562792
entropy T*S EENTRO = 0.04290829
eigenvalues EBANDS = -2146.24573768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87042231 eV
energy without entropy = -382.91333060 energy(sigma->0) = -382.88472507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4892991E-02 (-0.2481075E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1231624 magnetization
Broyden mixing:
rms(total) = 0.13460E-01 rms(broyden)= 0.13435E-01
rms(prec ) = 0.15850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
3.9965 2.4913 1.6894 1.2918 1.0780 1.0768 1.0768 0.9147 0.9147 0.6455
0.4897 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21172.02964774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18153819
PAW double counting = 18974.30545368 -18829.80667721
entropy T*S EENTRO = 0.04230489
eigenvalues EBANDS = -2139.73738195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87531530 eV
energy without entropy = -382.91762019 energy(sigma->0) = -382.88941693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5096547E-02 (-0.1623003E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1235888 magnetization
Broyden mixing:
rms(total) = 0.66680E-02 rms(broyden)= 0.66363E-02
rms(prec ) = 0.89799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
4.7625 2.2967 2.2967 1.3497 1.2051 1.2051 0.9253 0.9253 0.9141 0.9141
0.4951 0.4951 0.5807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21173.62711664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18225914
PAW double counting = 18976.02434334 -18831.52522904
entropy T*S EENTRO = 0.04253976
eigenvalues EBANDS = -2138.14630325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88041184 eV
energy without entropy = -382.92295161 energy(sigma->0) = -382.89459177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1014401E-01 (-0.1070378E-03)
number of electron 183.9999956 magnetization
augmentation part 6.1231688 magnetization
Broyden mixing:
rms(total) = 0.54239E-02 rms(broyden)= 0.54148E-02
rms(prec ) = 0.66933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
5.9796 2.7841 2.3800 1.6111 1.1520 1.1520 0.9938 0.9938 0.9118 0.9118
0.6830 0.6830 0.4768 0.4768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21178.38589617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20036911
PAW double counting = 18978.98285261 -18834.48339136
entropy T*S EENTRO = 0.04206219
eigenvalues EBANDS = -2133.41564708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89055585 eV
energy without entropy = -382.93261804 energy(sigma->0) = -382.90457658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5274656E-02 (-0.4749614E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1231482 magnetization
Broyden mixing:
rms(total) = 0.43021E-02 rms(broyden)= 0.42964E-02
rms(prec ) = 0.49789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
6.4279 2.8977 2.4389 1.7583 1.0863 1.0863 1.1530 1.1530 0.9676 0.9676
0.7633 0.7633 0.6006 0.4768 0.4768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21180.23434684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19762783
PAW double counting = 18977.40337778 -18832.90267957
entropy T*S EENTRO = 0.04152247
eigenvalues EBANDS = -2131.57042703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89583051 eV
energy without entropy = -382.93735297 energy(sigma->0) = -382.90967133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4041838E-02 (-0.2534340E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1231687 magnetization
Broyden mixing:
rms(total) = 0.18871E-02 rms(broyden)= 0.18823E-02
rms(prec ) = 0.24623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
6.9554 3.3474 2.3368 1.9990 1.2198 1.2198 1.0951 1.0951 1.1080 1.1080
0.7750 0.7750 0.8607 0.6394 0.4764 0.4764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21180.82223246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19353306
PAW double counting = 18980.36790734 -18835.86690794
entropy T*S EENTRO = 0.04121400
eigenvalues EBANDS = -2130.98248119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89987235 eV
energy without entropy = -382.94108635 energy(sigma->0) = -382.91361035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3319962E-02 (-0.1654509E-04)
number of electron 183.9999956 magnetization
augmentation part 6.1229990 magnetization
Broyden mixing:
rms(total) = 0.15399E-02 rms(broyden)= 0.15369E-02
rms(prec ) = 0.18742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
7.5517 3.7644 2.4239 2.4239 1.5028 1.2980 1.0122 1.0122 1.0747 1.0747
1.0072 0.7946 0.7946 0.8092 0.6397 0.4766 0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21181.29041607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18913620
PAW double counting = 18982.74455604 -18838.24375516
entropy T*S EENTRO = 0.04099907
eigenvalues EBANDS = -2130.51280725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90319231 eV
energy without entropy = -382.94419138 energy(sigma->0) = -382.91685867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1851036E-02 (-0.9965046E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1230439 magnetization
Broyden mixing:
rms(total) = 0.97222E-03 rms(broyden)= 0.97134E-03
rms(prec ) = 0.11783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7086
7.8867 4.4953 2.5345 2.5345 1.5176 1.5176 1.0324 1.0324 1.1745 1.0705
1.0705 0.7978 0.7978 0.8530 0.8530 0.6341 0.4766 0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21181.45424361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18476282
PAW double counting = 18982.77590700 -18838.27442234
entropy T*S EENTRO = 0.04078445
eigenvalues EBANDS = -2130.34692651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90504334 eV
energy without entropy = -382.94582779 energy(sigma->0) = -382.91863816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8800959E-03 (-0.4789313E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1230247 magnetization
Broyden mixing:
rms(total) = 0.63931E-03 rms(broyden)= 0.63835E-03
rms(prec ) = 0.75789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
8.1045 4.5653 2.5609 2.5609 1.6553 1.6553 1.1240 1.1240 1.0325 1.0325
1.0360 0.8791 0.8791 0.8015 0.8015 0.4766 0.4766 0.6390 0.6390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21181.51971510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18312280
PAW double counting = 18982.74531034 -18838.24393487
entropy T*S EENTRO = 0.04070055
eigenvalues EBANDS = -2130.28050201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90592344 eV
energy without entropy = -382.94662399 energy(sigma->0) = -382.91949029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2390682E-03 (-0.5574495E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1230148 magnetization
Broyden mixing:
rms(total) = 0.51523E-03 rms(broyden)= 0.51511E-03
rms(prec ) = 0.61807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7526
8.4172 5.1479 2.6022 2.6022 1.9938 1.9938 1.0970 1.0970 0.9938 0.9938
1.0615 1.0615 0.7850 0.7850 1.0172 0.9499 0.8625 0.6371 0.4766 0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21181.54786057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18288028
PAW double counting = 18982.25574456 -18837.75448752
entropy T*S EENTRO = 0.04066848
eigenvalues EBANDS = -2130.25220257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90616251 eV
energy without entropy = -382.94683099 energy(sigma->0) = -382.91971867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3085103E-03 (-0.1472749E-05)
number of electron 183.9999956 magnetization
augmentation part 6.1229916 magnetization
Broyden mixing:
rms(total) = 0.46318E-03 rms(broyden)= 0.46198E-03
rms(prec ) = 0.52949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7334
8.5150 5.3808 2.7079 2.3895 1.9478 1.8378 1.3187 1.3187 1.0081 1.0081
1.0164 1.0164 1.0933 1.0933 0.7942 0.7942 0.7863 0.7863 0.6357 0.4766
0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21181.57634985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18303562
PAW double counting = 18982.23518058 -18837.73418316
entropy T*S EENTRO = 0.04064034
eigenvalues EBANDS = -2130.22388940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90647102 eV
energy without entropy = -382.94711135 energy(sigma->0) = -382.92001780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7490681E-04 (-0.4175336E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1229757 magnetization
Broyden mixing:
rms(total) = 0.20574E-03 rms(broyden)= 0.20509E-03
rms(prec ) = 0.25660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7501
8.5390 5.7951 3.0060 2.4089 2.0150 2.0150 1.4081 1.1906 1.1906 0.9809
0.9809 1.1504 1.0819 1.0819 0.7938 0.7938 0.8455 0.8455 0.7903 0.6358
0.4766 0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21181.58112640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18308936
PAW double counting = 18982.35249645 -18837.85155006
entropy T*S EENTRO = 0.04060156
eigenvalues EBANDS = -2130.21915168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90654593 eV
energy without entropy = -382.94714748 energy(sigma->0) = -382.92007978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7969970E-04 (-0.3407671E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1229740 magnetization
Broyden mixing:
rms(total) = 0.21483E-03 rms(broyden)= 0.21462E-03
rms(prec ) = 0.24704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7755
8.7138 6.1104 3.3196 2.5186 2.0269 2.0269 1.4790 1.4790 1.1786 1.1786
1.0145 1.0145 1.0477 1.0477 0.7956 0.7956 1.0258 0.4766 0.4766 0.8648
0.8648 0.6361 0.7447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21181.58384992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18295115
PAW double counting = 18982.26280524 -18837.76180359
entropy T*S EENTRO = 0.04057641
eigenvalues EBANDS = -2130.21639977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90662562 eV
energy without entropy = -382.94720204 energy(sigma->0) = -382.92015110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3091454E-04 (-0.1803930E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1229777 magnetization
Broyden mixing:
rms(total) = 0.11914E-03 rms(broyden)= 0.11895E-03
rms(prec ) = 0.14328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7776
8.8636 6.2322 3.6085 2.4777 1.8980 1.8980 1.7233 1.7233 1.3353 1.3353
1.0005 1.0005 1.0504 1.0504 0.7964 0.7964 0.9747 0.8889 0.8889 0.8651
0.4766 0.4766 0.6376 0.6653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21181.58975115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18280954
PAW double counting = 18982.10094660 -18837.59986349
entropy T*S EENTRO = 0.04056151
eigenvalues EBANDS = -2130.21045439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90665654 eV
energy without entropy = -382.94721805 energy(sigma->0) = -382.92017704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2055127E-04 (-0.1130730E-06)
number of electron 183.9999956 magnetization
augmentation part 6.1229808 magnetization
Broyden mixing:
rms(total) = 0.10598E-03 rms(broyden)= 0.10556E-03
rms(prec ) = 0.12357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8332
8.9899 6.7454 4.1155 2.5855 2.5855 1.9466 1.5721 1.5721 1.5960 1.2508
1.2508 1.0023 1.0023 1.0335 1.0335 0.7966 0.7966 0.9528 0.9528 0.4766
0.4766 0.9183 0.8272 0.6368 0.7136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21181.59555319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18285302
PAW double counting = 18982.00089090 -18837.49975871
entropy T*S EENTRO = 0.04054621
eigenvalues EBANDS = -2130.20475016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90667709 eV
energy without entropy = -382.94722330 energy(sigma->0) = -382.92019249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1456200E-04 (-0.8326545E-07)
number of electron 183.9999956 magnetization
augmentation part 6.1229844 magnetization
Broyden mixing:
rms(total) = 0.50597E-04 rms(broyden)= 0.50511E-04
rms(prec ) = 0.60162E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
9.1836 6.8923 4.3884 2.5975 2.5975 1.8060 1.8060 1.6539 1.6539 1.2691
1.2691 0.9961 0.9961 1.0785 1.0785 1.0568 0.7970 0.7970 0.8873 0.8873
0.4766 0.4766 0.8869 0.7775 0.6365 0.6926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21181.60117640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18295872
PAW double counting = 18982.06092192 -18837.55981583
entropy T*S EENTRO = 0.04053895
eigenvalues EBANDS = -2130.19921386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90669165 eV
energy without entropy = -382.94723060 energy(sigma->0) = -382.92020464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4054980E-05 (-0.2913520E-07)
number of electron 183.9999956 magnetization
augmentation part 6.1229844 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14821.92738925
-Hartree energ DENC = -21181.60245418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18299296
PAW double counting = 18982.07459414 -18837.57351119
entropy T*S EENTRO = 0.04053796
eigenvalues EBANDS = -2130.19795024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90669571 eV
energy without entropy = -382.94723367 energy(sigma->0) = -382.92020836
--------------------------------------------------------------------------------------------------------
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 -57.4979 2 -57.3467 3 -57.9268 4 -57.6425 5 -57.5335
6 -58.0683 7 -92.9577 8 -93.4476 9 -92.8777 10 -92.7103
11 -92.7560 12 -93.1401 13 -93.6194 14 -93.2128 15 -92.8057
16 -92.9693 17 -79.2747 18 -79.5453 19 -80.3839 20 -80.1906
21 -79.5840 22 -79.9119 23 -80.5176 24 -80.2925 25 -71.8903
26 -72.2665 27 -72.0025 28 -72.0279 29 -72.5335 30 -72.2912
31 -41.6346 32 -41.5338 33 -43.3267 34 -41.1510 35 -41.1080
36 -41.2108 37 -41.7277 38 -41.7621 39 -41.6918 40 -44.6980
41 -44.6324 42 -39.5362 43 -39.6894 44 -39.6185 45 -39.8151
46 -39.6338 47 -39.8142 48 -42.9543 49 -42.9689 50 -42.0298
51 -42.5863 52 -41.8517 53 -41.7699 54 -43.5731 55 -41.4572
56 -41.3318 57 -41.3940 58 -41.8377 59 -41.8619 60 -41.7931
61 -44.8397 62 -44.7764 63 -39.8920 64 -39.9523 65 -39.8356
66 -39.7716 67 -39.8762 68 -39.8955 69 -43.2429 70 -43.2235
71 -43.0146 72 -43.0400
E-fermi : -5.2050 XC(G=0): -1.0256 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0834 2.00000
2 -24.9582 2.00000
3 -24.5395 2.00000
4 -24.3983 2.00000
5 -24.2353 2.00000
6 -23.9403 2.00000
7 -23.7104 2.00000
8 -23.4097 2.00000
9 -20.7367 2.00000
10 -20.4824 2.00000
11 -20.4304 2.00000
12 -20.1708 2.00000
13 -19.6330 2.00000
14 -19.3495 2.00000
15 -17.3839 2.00000
16 -17.1757 2.00000
17 -16.9004 2.00000
18 -16.6406 2.00000
19 -16.4267 2.00000
20 -16.2097 2.00000
21 -13.7714 2.00000
22 -13.5296 2.00000
23 -13.4447 2.00000
24 -13.1268 2.00000
25 -12.8834 2.00000
26 -12.7299 2.00000
27 -12.5721 2.00000
28 -12.4584 2.00000
29 -12.2967 2.00000
30 -11.9821 2.00000
31 -11.7792 2.00000
32 -11.6514 2.00000
33 -11.4527 2.00000
34 -11.4265 2.00000
35 -11.3501 2.00000
36 -10.7014 2.00000
37 -10.6405 2.00000
38 -10.4207 2.00000
39 -10.3553 2.00000
40 -10.1216 2.00000
41 -10.0593 2.00000
42 -9.8882 2.00000
43 -9.8775 2.00000
44 -9.7655 2.00000
45 -9.7390 2.00000
46 -9.6634 2.00000
47 -9.5644 2.00000
48 -9.5218 2.00000
49 -9.4908 2.00000
50 -9.3402 2.00000
51 -9.3260 2.00000
52 -9.1360 2.00000
53 -9.0906 2.00000
54 -9.0252 2.00000
55 -8.9601 2.00000
56 -8.8961 2.00000
57 -8.8283 2.00000
58 -8.7245 2.00000
59 -8.5906 2.00000
60 -8.5369 2.00000
61 -8.4872 2.00000
62 -8.3133 2.00000
63 -8.2477 2.00000
64 -8.1789 2.00000
65 -8.0748 2.00000
66 -7.9949 2.00000
67 -7.8990 2.00000
68 -7.8452 2.00000
69 -7.8183 2.00000
70 -7.7312 2.00000
71 -7.5286 2.00000
72 -7.4635 2.00000
73 -7.4519 2.00000
74 -7.3090 2.00000
75 -7.2570 2.00000
76 -7.1093 2.00000
77 -7.0768 2.00000
78 -6.9370 2.00000
79 -6.9116 2.00000
80 -6.8307 2.00000
81 -6.7576 2.00000
82 -6.6558 2.00000
83 -6.6379 2.00000
84 -6.4398 2.00000
85 -6.1941 2.00000
86 -6.0365 2.00000
87 -5.8444 2.00006
88 -5.7218 2.00158
89 -5.6501 2.00722
90 -5.4369 2.06948
91 -5.3744 2.00210
92 -5.3450 1.91957
93 -0.8440 -0.00000
94 -0.7288 -0.00000
95 -0.4575 -0.00000
96 -0.3091 -0.00000
97 -0.2138 -0.00000
98 -0.1155 -0.00000
99 -0.0443 -0.00000
100 -0.0067 -0.00000
101 0.1692 0.00000
102 0.2177 0.00000
103 0.2227 0.00000
104 0.3453 0.00000
105 0.3826 0.00000
106 0.3966 0.00000
107 0.4940 0.00000
108 0.5154 0.00000
109 0.5340 0.00000
110 0.6075 0.00000
111 0.6251 0.00000
112 0.6625 0.00000
113 0.6987 0.00000
114 0.7150 0.00000
115 0.7723 0.00000
116 0.7793 0.00000
117 0.8108 0.00000
118 0.8307 0.00000
119 0.8483 0.00000
120 0.8845 0.00000
121 0.9035 0.00000
122 0.9178 0.00000
123 0.9758 0.00000
124 1.0350 0.00000
125 1.0649 0.00000
126 1.0822 0.00000
127 1.0969 0.00000
128 1.1247 0.00000
129 1.1506 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.530 17.990 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.312 0.001 -0.003 8.437 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.425
-0.004 -0.005 8.437 -0.003 0.005 -18.644 0.005 -0.010
-0.010 -0.013 -0.003 8.432 -0.002 0.005 -18.635 0.003
0.003 0.005 0.005 -0.002 8.425 -0.010 0.003 -18.622
total augmentation occupancy for first ion, spin component: 1
7.266 -3.081 0.098 0.200 -0.035 0.015 0.031 -0.006
-3.081 1.334 -0.074 -0.158 0.035 -0.008 -0.017 0.004
0.098 -0.074 1.591 -0.001 -0.006 0.137 -0.003 0.006
0.200 -0.158 -0.001 1.588 0.002 -0.003 0.131 -0.002
-0.035 0.035 -0.006 0.002 1.606 0.006 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4794.31331 4340.14420 5687.45711 633.92703 -479.67643 1231.38097
Hartree 6777.94177 6460.53058 7943.12434 565.83928 -413.01124 1203.93872
E(xc) -723.68006 -724.05584 -723.97248 0.14261 -0.33825 -0.14856
Local -13559.60325-12791.32780-15602.88884 -1198.48351 873.20597 -2438.60208
n-local -64.41039 -60.84936 -61.75703 -1.10282 1.07896 -2.13195
augment 10.73909 10.10593 9.88602 -0.23426 1.33309 0.00341
Kinetic 2745.17083 2741.35327 2722.86647 1.97233 18.23343 7.91683
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7659533 -11.3362754 -12.5216691 2.0606544 0.8255219 2.3573310
in kB -1.2044730 -2.0180804 -2.2291038 0.3668371 0.1469592 0.4196514
external PRESSURE = -1.8172191 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.312E+02 -.107E+03 -.101E+03 0.299E+02 0.103E+03 -.115E+01 0.132E+01 0.328E+01 -.452E-05 -.205E-04 -.134E-04
0.607E+02 0.184E+03 0.268E+02 -.603E+02 -.181E+03 -.264E+02 -.394E+00 -.310E+01 -.318E+00 -.212E-05 0.817E-05 -.285E-05
0.156E+03 0.112E+03 0.258E+02 -.155E+03 -.110E+03 -.256E+02 -.172E+01 -.256E+01 -.236E+00 0.206E-04 0.208E-04 0.137E-04
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0.721E+02 -.696E+02 -.118E+03 -.691E+02 0.707E+02 0.118E+03 -.372E+01 -.161E+01 -.237E+00 0.348E-04 0.215E-05 -.500E-05
0.526E+02 -.151E+03 -.609E+02 -.505E+02 0.149E+03 0.596E+02 -.206E+01 0.168E+01 0.122E+01 0.257E-04 -.136E-03 -.898E-05
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0.481E+02 0.105E+03 0.907E+02 -.500E+02 -.105E+03 -.922E+02 0.181E+01 -.373E-01 0.111E+01 0.647E-04 0.861E-04 0.164E-03
0.702E+02 0.114E+03 -.987E+02 -.717E+02 -.115E+03 0.101E+03 0.120E+01 -.112E+00 -.312E+01 0.620E-04 -.281E-04 0.105E-03
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0.870E+02 -.605E+02 -.106E+03 -.940E+02 0.582E+02 0.124E+03 0.673E+01 0.230E+01 -.175E+02 -.354E-04 0.381E-04 -.132E-03
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0.240E+03 -.227E+03 -.540E+02 -.224E+03 0.260E+03 0.459E+02 -.158E+02 -.331E+02 0.806E+01 0.101E-03 -.109E-03 0.682E-04
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0.162E+01 0.618E+02 -.210E+02 -.210E+01 -.628E+02 0.228E+02 0.295E+00 0.919E+00 -.187E+01 0.145E-03 0.969E-04 -.131E-03
0.995E+02 0.424E+02 -.207E+03 -.986E+02 -.579E+02 0.210E+03 -.908E+00 0.155E+02 -.369E+01 0.582E-04 0.439E-04 -.535E-05
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0.985E+01 -.741E+02 -.426E+02 -.870E+01 0.789E+02 0.443E+02 -.117E+01 -.485E+01 -.176E+01 -.510E-05 -.149E-04 -.774E-06
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0.381E+01 0.679E+02 0.277E+02 -.576E+00 -.719E+02 -.294E+02 -.324E+01 0.396E+01 0.173E+01 -.206E-05 0.113E-04 0.433E-05
0.656E+02 -.593E+02 0.935E+02 -.702E+02 0.631E+02 -.991E+02 0.462E+01 -.389E+01 0.566E+01 -.424E-05 -.944E-05 -.252E-05
0.114E+03 0.462E+00 -.449E+02 -.121E+03 -.233E+01 0.482E+02 0.734E+01 0.186E+01 -.333E+01 0.221E-04 -.956E-05 0.940E-05
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0.273E+02 0.604E+02 -.237E+01 -.292E+02 -.625E+02 0.120E+01 0.192E+01 0.203E+01 0.128E+01 0.377E-05 -.248E-04 -.142E-04
-.159E+02 0.435E+02 -.325E+02 0.184E+02 -.449E+02 0.337E+02 -.250E+01 0.143E+01 -.118E+01 0.426E-04 -.219E-04 0.996E-05
0.867E+02 -.197E+02 -.259E+02 -.935E+02 0.220E+02 0.247E+02 0.674E+01 -.231E+01 0.123E+01 -.283E-04 0.180E-04 -.900E-05
-.182E+02 -.441E+02 -.786E+02 0.216E+02 0.485E+02 0.833E+02 -.339E+01 -.431E+01 -.466E+01 0.392E-04 0.281E-04 0.274E-04
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0.428E+01 -.581E+02 -.601E+02 -.419E+01 0.612E+02 0.663E+02 -.126E-01 -.294E+01 -.628E+01 0.166E-04 -.134E-04 -.947E-04
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-.963E+02 0.154E+02 -.732E+01 0.102E+03 -.170E+02 0.659E+01 -.501E+01 0.176E+01 0.826E+00 -.176E-04 -.145E-05 -.112E-05
-.385E+02 -.594E+02 0.799E+02 0.416E+02 0.657E+02 -.832E+02 -.324E+01 -.641E+01 0.338E+01 0.174E-04 0.194E-04 -.810E-05
0.127E+02 -.873E+01 -.842E+02 -.128E+02 0.819E+01 0.894E+02 0.306E+00 0.668E+00 -.533E+01 0.109E-04 -.770E-05 0.272E-04
0.353E+02 0.314E+02 -.372E+00 -.379E+02 -.354E+02 -.131E+01 0.187E+01 0.435E+01 0.199E+01 0.395E-05 0.275E-05 0.380E-05
0.456E+02 -.607E+02 -.587E+01 -.484E+02 0.645E+02 0.449E+01 0.280E+01 -.418E+01 0.154E+01 0.661E-05 -.462E-05 -.274E-05
0.110E+02 -.822E+02 0.142E+02 -.112E+02 0.871E+02 -.163E+02 0.186E+00 -.491E+01 0.212E+01 0.459E-05 -.630E-04 0.860E-05
0.383E+01 -.363E+02 -.733E+02 -.358E+01 0.369E+02 0.785E+02 -.227E+00 -.573E+00 -.531E+01 0.324E-05 -.324E-04 -.593E-05
0.619E+02 -.157E+02 0.313E-01 -.667E+02 0.134E+02 -.112E+01 0.477E+01 0.228E+01 0.108E+01 0.257E-04 -.200E-04 0.107E-05
-.335E+02 -.895E+02 0.875E+02 0.353E+02 0.958E+02 -.926E+02 -.182E+01 -.633E+01 0.507E+01 0.210E-05 -.380E-04 -.280E-05
-.374E+02 -.901E+02 -.725E+02 0.378E+02 0.962E+02 0.784E+02 -.309E+00 -.600E+01 -.586E+01 -.152E-04 -.595E-04 -.194E-04
-.471E+02 0.150E+02 0.520E+02 0.478E+02 -.152E+02 -.548E+02 -.670E+00 0.125E+00 0.295E+01 0.896E-05 0.152E-04 0.212E-04
-.726E+02 0.263E+02 -.191E+02 0.751E+02 -.273E+02 0.208E+02 -.248E+01 0.813E+00 -.172E+01 0.242E-05 -.296E-05 0.415E-04
0.361E+02 0.455E+02 0.528E+00 -.387E+02 -.469E+02 0.461E+00 0.264E+01 0.133E+01 -.968E+00 0.927E-05 0.179E-04 0.428E-04
0.547E+01 0.198E+01 0.534E+02 -.600E+01 -.243E+00 -.558E+02 0.543E+00 -.177E+01 0.247E+01 0.134E-04 0.169E-04 0.170E-04
0.341E+02 -.194E+01 -.295E+02 -.364E+02 0.393E+01 0.297E+02 0.234E+01 -.200E+01 -.232E+00 0.270E-04 -.118E-04 0.292E-04
0.169E+02 0.583E+02 -.252E+02 -.179E+02 -.610E+02 0.256E+02 0.109E+01 0.283E+01 -.348E+00 0.187E-04 0.248E-05 0.376E-04
-.286E+02 -.571E+02 -.572E+02 0.298E+02 0.640E+02 0.591E+02 -.122E+01 -.689E+01 -.182E+01 0.264E-04 0.346E-04 0.484E-04
-.765E+02 0.576E+02 -.466E+02 0.821E+02 -.617E+02 0.482E+02 -.563E+01 0.412E+01 -.163E+01 0.540E-04 -.330E-04 0.433E-04
-.711E+02 0.115E+02 0.650E+02 0.763E+02 -.988E+01 -.697E+02 -.517E+01 -.159E+01 0.476E+01 -.283E-04 0.451E-04 0.460E-04
-.356E+02 0.839E+02 -.326E+02 0.376E+02 -.894E+02 0.369E+02 -.194E+01 0.543E+01 -.432E+01 -.186E-04 0.758E-04 0.313E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.499E+02 -.345E+02 -.206E-12 -.668E-12 -.171E-12 -.307E+02 0.499E+02 0.345E+02 0.130E-02 0.151E-03 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49635 10.53302 4.91986 -0.025185 -0.017468 -0.006776
8.05878 7.92571 4.20052 -0.025635 -0.019587 0.000100
4.14899 9.10598 3.44136 -0.004404 0.000740 -0.011529
19.42261 12.81420 7.26309 0.249172 0.056639 0.087590
16.68054 11.68120 7.54200 -0.740628 -0.550101 -0.514125
17.81173 15.52483 7.25667 0.025700 -0.039252 -0.021197
8.10909 9.78954 4.29547 0.110880 0.026712 0.050196
5.09664 10.69860 3.70785 0.034611 -0.027962 0.059267
10.84537 10.78635 5.43469 -0.180213 -0.048268 -0.139794
13.40107 9.43669 5.30162 0.427365 0.696712 0.471101
11.27481 8.42393 7.32305 -0.071485 -0.065276 -0.225965
18.26117 11.54184 6.61952 -0.118536 0.080754 -0.311729
19.25667 14.53004 6.58113 0.052379 0.056724 -0.002030
19.04587 8.44588 6.50036 0.013439 -0.067502 -0.361188
17.09213 6.42782 5.44341 -0.105523 -0.217181 -0.422276
16.93305 7.34611 8.37610 -0.345482 -0.302698 -0.787790
8.48390 10.42418 2.81580 -0.030602 0.026359 -0.039798
9.29885 10.22046 5.35996 -0.239541 -0.010599 0.020234
5.83283 11.23484 2.30296 -0.056367 0.018936 -0.064484
4.03312 11.90779 4.12785 -0.130860 0.080324 0.034405
17.98341 11.69827 4.98078 0.132203 0.067672 0.292865
18.77827 10.01163 6.90527 0.172147 -0.040346 0.108971
19.13942 14.29366 4.92572 0.002721 0.030023 0.045622
20.66871 15.37521 6.81955 0.068330 0.062157 -0.115256
11.84471 9.49265 6.05353 -0.180457 -0.154915 -0.046885
10.40352 9.18546 8.60260 0.076417 -0.010861 -0.021164
13.74477 11.17247 5.16606 2.477159 -0.501522 -0.277954
17.67234 7.40745 6.75522 0.110667 0.357378 0.747771
17.99798 7.71935 9.64757 0.468810 0.092808 0.416036
18.12971 5.16484 4.86253 -0.129060 0.160587 0.067988
6.15026 9.96174 5.79796 -0.004635 0.006094 0.017018
6.73823 11.54957 5.27873 -0.013167 -0.010677 -0.004981
7.72933 10.85685 2.36292 0.022982 -0.030507 0.020961
7.90085 7.46061 5.18408 -0.008447 0.005192 0.037183
9.00821 7.54056 3.79944 0.008832 0.014107 -0.014061
7.25419 7.58982 3.52904 -0.004390 -0.022748 -0.016420
3.35253 9.23577 2.69233 0.003735 -0.015935 -0.003083
3.68139 8.75827 4.37675 0.006191 0.005901 -0.015045
4.81586 8.30458 3.08990 -0.007291 -0.007329 -0.010254
5.27022 11.68431 1.65158 0.025157 -0.010194 0.013788
3.17960 11.65990 4.51635 0.059341 -0.004655 -0.026539
11.33730 11.17757 4.09298 -0.163087 -0.006591 -0.077675
10.83037 11.95420 6.36162 0.016713 0.013592 0.032951
14.25309 8.53854 6.18190 -0.067669 0.220659 -0.228729
13.54697 8.98701 3.90023 -0.196255 -0.289198 -0.224909
10.33609 7.43542 6.71312 -0.002036 -0.029703 0.110389
12.47627 7.74976 7.89228 -0.017596 0.019362 0.022679
9.46128 9.52219 8.42418 -0.071934 0.009023 -0.009369
10.88359 9.80554 9.25033 0.021259 0.010509 0.030182
14.75140 11.30428 4.77808 -1.878625 0.030489 0.543752
13.76235 11.59196 6.10353 0.075850 0.089225 -0.048883
19.21542 12.81764 8.34827 0.258397 0.079959 -0.016535
20.44899 12.46359 7.09077 0.237255 0.150391 0.093080
18.39433 12.50004 4.58506 -0.136211 -0.106992 0.136809
16.63710 11.55190 8.63409 0.258849 0.130181 -0.142663
16.26822 10.74425 7.09604 -0.716136 0.415887 0.309507
16.09002 12.56084 7.21767 -0.001160 -0.353353 0.156188
17.78713 16.53524 6.81619 0.026249 -0.041597 0.005417
17.87463 15.63884 8.35164 0.023467 -0.011339 -0.036948
16.84385 15.04954 7.03477 0.040136 -0.026461 -0.014072
19.35186 15.04810 4.35414 -0.001141 0.013929 -0.024352
20.67576 16.06086 7.50015 0.010666 0.125136 0.090032
19.37770 8.35450 5.03600 0.004087 -0.038083 0.146633
20.22042 8.04702 7.31744 0.054981 -0.116740 0.053080
15.83718 5.79057 5.93248 -0.007642 -0.013458 0.021248
16.84347 7.28768 4.24761 0.009478 -0.031093 0.040511
15.81542 8.33096 8.48931 0.053255 -0.014805 -0.025347
16.41709 5.94792 8.54136 0.059280 0.123585 0.015516
18.17777 8.68870 9.89456 -0.010339 0.014156 0.035328
18.80487 7.13805 9.86908 -0.073926 0.034208 -0.023485
18.86894 5.39349 4.20347 0.037479 -0.001364 -0.027569
18.41436 4.40792 5.47756 0.030023 -0.069750 0.026461
-----------------------------------------------------------------------------------
total drift: -0.011800 -0.018572 0.003489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9066957077 eV
energy without entropy= -382.9472336689 energy(sigma->0) = -382.92020836
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.494 0.013 2.179
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.674 1.510 0.014 2.198
5 0.672 1.508 0.017 2.197
6 0.671 1.501 0.017 2.188
7 0.667 0.961 0.334 1.963
8 0.673 0.961 0.320 1.954
9 0.680 0.965 0.269 1.914
10 0.684 0.978 0.228 1.889
11 0.679 0.981 0.235 1.895
12 0.669 0.980 0.349 1.998
13 0.672 0.960 0.319 1.951
14 0.673 0.965 0.276 1.913
15 0.679 0.984 0.239 1.902
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.214
19 1.242 2.953 0.010 4.204
20 1.244 2.946 0.010 4.201
21 1.244 2.940 0.010 4.194
22 1.233 2.985 0.004 4.223
23 1.242 2.951 0.010 4.204
24 1.245 2.948 0.011 4.203
25 0.974 2.202 0.006 3.182
26 0.964 2.233 0.014 3.212
27 0.988 2.150 0.015 3.152
28 0.975 2.192 0.006 3.172
29 0.962 2.247 0.014 3.223
30 0.965 2.231 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.149 0.001 0.000 0.149
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 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 0.146 0.003 0.000 0.149
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.163
56 0.159 0.002 0.000 0.161
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.74 3.05 91.90
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 697.602
User time (sec): 627.470
System time (sec): 70.132
Elapsed time (sec): 700.442
Maximum memory used (kb): 1305156.
Average memory used (kb): N/A
Minor page faults: 349594
Major page faults: 0
Voluntary context switches: 12767