iterations/neb0_image07_iter37_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 05:51:17
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 0.219 0.526 0.333- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.271 0.396 0.285- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.141 0.455 0.234- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.646 0.642 0.480- 53 1.10 52 1.11 12 1.83 13 1.86
5 0.555 0.585 0.502- 55 1.10 57 1.11 56 1.13 12 1.83
6 0.591 0.777 0.479- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.273 0.489 0.291- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.173 0.535 0.252- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.449 0.471 0.356- 45 1.48 44 1.52 25 1.73 27 1.79
11 0.378 0.420 0.493- 47 1.49 46 1.50 26 1.73 25 1.75
12 0.607 0.578 0.438- 22 1.64 21 1.67 4 1.83 5 1.83
13 0.639 0.727 0.434- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.632 0.423 0.429- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.567 0.322 0.358- 65 1.49 66 1.49 30 1.73 28 1.74
16 0.562 0.368 0.553- 67 1.49 68 1.50 29 1.71 28 1.78
17 0.286 0.521 0.193- 33 0.98 7 1.65
18 0.313 0.511 0.362- 9 1.65 7 1.65
19 0.197 0.561 0.158- 40 0.97 8 1.67
20 0.137 0.595 0.280- 41 0.97 8 1.66
21 0.596 0.586 0.329- 54 0.98 12 1.67
22 0.623 0.501 0.456- 14 1.64 12 1.64
23 0.634 0.716 0.324- 61 0.97 13 1.68
24 0.686 0.770 0.449- 62 0.97 13 1.66
25 0.397 0.473 0.408- 10 1.73 9 1.75 11 1.75
26 0.350 0.459 0.578- 49 1.02 48 1.02 11 1.73
27 0.458 0.559 0.344- 51 1.03 50 1.10 10 1.79
28 0.586 0.371 0.446- 14 1.74 15 1.74 16 1.78
29 0.597 0.386 0.639- 69 1.02 70 1.02 16 1.71
30 0.601 0.259 0.319- 72 1.02 71 1.02 15 1.73
31 0.208 0.498 0.391- 1 1.10
32 0.228 0.577 0.357- 1 1.10
33 0.261 0.542 0.162- 17 0.98
34 0.266 0.373 0.350- 2 1.10
35 0.303 0.377 0.258- 2 1.10
36 0.245 0.379 0.240- 2 1.10
37 0.115 0.461 0.184- 3 1.10
38 0.126 0.437 0.297- 3 1.10
39 0.164 0.415 0.211- 3 1.10
40 0.179 0.584 0.115- 19 0.97
41 0.109 0.583 0.306- 20 0.97
42 0.381 0.558 0.277- 9 1.48
43 0.364 0.597 0.429- 9 1.50
44 0.478 0.428 0.416- 10 1.52
45 0.454 0.447 0.263- 10 1.48
46 0.347 0.371 0.452- 11 1.50
47 0.419 0.387 0.531- 11 1.49
48 0.318 0.476 0.566- 26 1.02
49 0.366 0.490 0.621- 26 1.02
50 0.492 0.564 0.321- 27 1.10
51 0.456 0.580 0.406- 27 1.03
52 0.638 0.641 0.552- 4 1.11
53 0.680 0.624 0.468- 4 1.10
54 0.610 0.625 0.301- 21 0.98
55 0.554 0.580 0.575- 5 1.10
56 0.544 0.536 0.473- 5 1.13
57 0.534 0.627 0.478- 5 1.11
58 0.590 0.827 0.450- 6 1.10
59 0.593 0.782 0.552- 6 1.10
60 0.559 0.753 0.464- 6 1.10
61 0.642 0.753 0.286- 23 0.97
62 0.686 0.804 0.495- 24 0.97
63 0.643 0.418 0.331- 14 1.50
64 0.671 0.403 0.483- 14 1.49
65 0.525 0.290 0.391- 15 1.49
66 0.559 0.365 0.278- 15 1.49
67 0.525 0.417 0.562- 16 1.49
68 0.544 0.298 0.565- 16 1.50
69 0.603 0.435 0.655- 29 1.02
70 0.624 0.357 0.653- 29 1.02
71 0.626 0.270 0.276- 30 1.02
72 0.611 0.221 0.361- 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)
0.219377600 0.526222230 0.332871000
0.271464180 0.395825870 0.284590890
0.141292560 0.454934270 0.234359920
0.645868360 0.641638290 0.479567210
0.555166500 0.585083530 0.501791380
0.590902790 0.776659350 0.479444410
0.273089790 0.489054340 0.291019500
0.172761110 0.534684920 0.252064710
0.364186670 0.538462400 0.366581070
0.448541750 0.470727590 0.355774010
0.378484810 0.420287540 0.492889820
0.607060420 0.578241480 0.437949160
0.639214100 0.727367740 0.434082770
0.631994490 0.422721340 0.428665690
0.566879300 0.321709610 0.357937810
0.561727780 0.367654640 0.553421830
0.285754630 0.521100240 0.192641090
0.312516600 0.510592090 0.362404620
0.197194970 0.561178440 0.158107040
0.137343310 0.595284990 0.279870200
0.596312330 0.585705920 0.329095960
0.623381380 0.501047120 0.455721300
0.634123760 0.715592670 0.323910100
0.686347680 0.769617420 0.449350710
0.397140990 0.473264440 0.407598040
0.349679840 0.458603590 0.578349280
0.457621470 0.558847330 0.343805010
0.586209090 0.370896140 0.445717530
0.597345290 0.386371910 0.638555590
0.601374370 0.258570660 0.319326200
0.207889150 0.497557800 0.391368710
0.227516150 0.576956910 0.356979380
0.260524820 0.542314450 0.162270930
0.266245800 0.372614150 0.350217510
0.303160440 0.376682480 0.257848690
0.244690100 0.378900650 0.239769740
0.114757090 0.461202370 0.184314530
0.125702610 0.437367530 0.296640980
0.163602090 0.414934180 0.210902580
0.178529950 0.583741030 0.114617600
0.108943340 0.582701720 0.305659660
0.380505230 0.558021250 0.277052060
0.364033020 0.597035420 0.428609580
0.477911670 0.427798260 0.415731310
0.454111490 0.446844520 0.263055590
0.347197660 0.370660160 0.452380970
0.418764250 0.386857160 0.530836820
0.318283040 0.475612760 0.566433090
0.365761960 0.489596290 0.621436890
0.492438030 0.564489040 0.321297990
0.455723880 0.580335230 0.406126060
0.638011440 0.641386610 0.551582730
0.680177700 0.624291760 0.468454730
0.609798590 0.625392660 0.301204780
0.553675100 0.579770080 0.574978690
0.543512280 0.536013340 0.473015860
0.534298360 0.627281050 0.477966030
0.590119670 0.827118720 0.449884300
0.592878650 0.782480350 0.552387990
0.558693890 0.752875810 0.464288650
0.641973740 0.752839320 0.285605340
0.686425170 0.803685520 0.495134440
0.643067380 0.418176810 0.331071970
0.671150370 0.402703250 0.483217430
0.525031020 0.289871480 0.390746630
0.558543890 0.364871130 0.278327090
0.524713720 0.417071070 0.561711680
0.544401830 0.297942530 0.564631320
0.603175070 0.434937560 0.654973640
0.624243630 0.357312400 0.653328260
0.626130990 0.270117770 0.275728640
0.611005640 0.220992240 0.360553350
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)
0.21937760 0.52622223 0.33287100
0.27146418 0.39582587 0.28459089
0.14129256 0.45493427 0.23435992
0.64586836 0.64163829 0.47956721
0.55516650 0.58508353 0.50179138
0.59090279 0.77665935 0.47944441
0.27308979 0.48905434 0.29101950
0.17276111 0.53468492 0.25206471
0.36418667 0.53846240 0.36658107
0.44854175 0.47072759 0.35577401
0.37848481 0.42028754 0.49288982
0.60706042 0.57824148 0.43794916
0.63921410 0.72736774 0.43408277
0.63199449 0.42272134 0.42866569
0.56687930 0.32170961 0.35793781
0.56172778 0.36765464 0.55342183
0.28575463 0.52110024 0.19264109
0.31251660 0.51059209 0.36240462
0.19719497 0.56117844 0.15810704
0.13734331 0.59528499 0.27987020
0.59631233 0.58570592 0.32909596
0.62338138 0.50104712 0.45572130
0.63412376 0.71559267 0.32391010
0.68634768 0.76961742 0.44935071
0.39714099 0.47326444 0.40759804
0.34967984 0.45860359 0.57834928
0.45762147 0.55884733 0.34380501
0.58620909 0.37089614 0.44571753
0.59734529 0.38637191 0.63855559
0.60137437 0.25857066 0.31932620
0.20788915 0.49755780 0.39136871
0.22751615 0.57695691 0.35697938
0.26052482 0.54231445 0.16227093
0.26624580 0.37261415 0.35021751
0.30316044 0.37668248 0.25784869
0.24469010 0.37890065 0.23976974
0.11475709 0.46120237 0.18431453
0.12570261 0.43736753 0.29664098
0.16360209 0.41493418 0.21090258
0.17852995 0.58374103 0.11461760
0.10894334 0.58270172 0.30565966
0.38050523 0.55802125 0.27705206
0.36403302 0.59703542 0.42860958
0.47791167 0.42779826 0.41573131
0.45411149 0.44684452 0.26305559
0.34719766 0.37066016 0.45238097
0.41876425 0.38685716 0.53083682
0.31828304 0.47561276 0.56643309
0.36576196 0.48959629 0.62143689
0.49243803 0.56448904 0.32129799
0.45572388 0.58033523 0.40612606
0.63801144 0.64138661 0.55158273
0.68017770 0.62429176 0.46845473
0.60979859 0.62539266 0.30120478
0.55367510 0.57977008 0.57497869
0.54351228 0.53601334 0.47301586
0.53429836 0.62728105 0.47796603
0.59011967 0.82711872 0.44988430
0.59287865 0.78248035 0.55238799
0.55869389 0.75287581 0.46428865
0.64197374 0.75283932 0.28560534
0.68642517 0.80368552 0.49513444
0.64306738 0.41817681 0.33107197
0.67115037 0.40270325 0.48321743
0.52503102 0.28987148 0.39074663
0.55854389 0.36487113 0.27832709
0.52471372 0.41707107 0.56171168
0.54440183 0.29794253 0.56463132
0.60317507 0.43493756 0.65497364
0.62424363 0.35731240 0.65332826
0.62613099 0.27011777 0.27572864
0.61100564 0.22099224 0.36055335
position of ions in cartesian coordinates (Angst):
6.58132800 10.52444460 4.99306500
8.14392540 7.91651740 4.26886335
4.23877680 9.09868540 3.51539880
19.37605080 12.83276580 7.19350815
16.65499500 11.70167060 7.52687070
17.72708370 15.53318700 7.19166615
8.19269370 9.78108680 4.36529250
5.18283330 10.69369840 3.78097065
10.92560010 10.76924800 5.49871605
13.45625250 9.41455180 5.33661015
11.35454430 8.40575080 7.39334730
18.21181260 11.56482960 6.56923740
19.17642300 14.54735480 6.51124155
18.95983470 8.45442680 6.42998535
17.00637900 6.43419220 5.36906715
16.85183340 7.35309280 8.30132745
8.57263890 10.42200480 2.88961635
9.37549800 10.21184180 5.43606930
5.91584910 11.22356880 2.37160560
4.12029930 11.90569980 4.19805300
17.88936990 11.71411840 4.93643940
18.70144140 10.02094240 6.83581950
19.02371280 14.31185340 4.85865150
20.59043040 15.39234840 6.74026065
11.91422970 9.46528880 6.11397060
10.49039520 9.17207180 8.67523920
13.72864410 11.17694660 5.15707515
17.58627270 7.41792280 6.68576295
17.92035870 7.72743820 9.57833385
18.04123110 5.17141320 4.78989300
6.23667450 9.95115600 5.87053065
6.82548450 11.53913820 5.35469070
7.81574460 10.84628900 2.43406395
7.98737400 7.45228300 5.25326265
9.09481320 7.53364960 3.86773035
7.34070300 7.57801300 3.59654610
3.44271270 9.22404740 2.76471795
3.77107830 8.74735060 4.44961470
4.90806270 8.29868360 3.16353870
5.35589850 11.67482060 1.71926400
3.26830020 11.65403440 4.58489490
11.41515690 11.16042500 4.15578090
10.92099060 11.94070840 6.42914370
14.33735010 8.55596520 6.23596965
13.62334470 8.93689040 3.94583385
10.41592980 7.41320320 6.78571455
12.56292750 7.73714320 7.96255230
9.54849120 9.51225520 8.49649635
10.97285880 9.79192580 9.32155335
14.77314090 11.28978080 4.81946985
13.67171640 11.60670460 6.09189090
19.14034320 12.82773220 8.27374095
20.40533100 12.48583520 7.02682095
18.29395770 12.50785320 4.51807170
16.61025300 11.59540160 8.62468035
16.30536840 10.72026680 7.09523790
16.02895080 12.54562100 7.16949045
17.70359010 16.54237440 6.74826450
17.78635950 15.64960700 8.28581985
16.76081670 15.05751620 6.96432975
19.25921220 15.05678640 4.28408010
20.59275510 16.07371040 7.42701660
19.29202140 8.36353620 4.96607955
20.13451110 8.05406500 7.24826145
15.75093060 5.79742960 5.86119945
16.75631670 7.29742260 4.17490635
15.74141160 8.34142140 8.42567520
16.33205490 5.95885060 8.46946980
18.09525210 8.69875120 9.82460460
18.72730890 7.14624800 9.79992390
18.78392970 5.40235540 4.13592960
18.33016920 4.41984480 5.40830025
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2382
Maximum index for augmentation-charges 1423 (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) : 0.1446307E+04 (-0.4422862E+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 = 15042.71291346
-Hartree energ DENC = -20562.37905549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09806923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02572489
eigenvalues EBANDS = -1104.00054060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.30706367 eV
energy without entropy = 1446.28133878 energy(sigma->0) = 1446.29848871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1210740E+04 (-0.1135723E+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 = 15042.71291346
-Hartree energ DENC = -20562.37905549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09806923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04661391
eigenvalues EBANDS = -2314.76187674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.56661656 eV
energy without entropy = 235.52000264 energy(sigma->0) = 235.55107859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6015084E+03 (-0.5979153E+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 = 15042.71291346
-Hartree energ DENC = -20562.37905549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09806923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03566153
eigenvalues EBANDS = -2916.25936141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.94182051 eV
energy without entropy = -365.97748203 energy(sigma->0) = -365.95370768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6630600E+02 (-0.6605601E+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 = 15042.71291346
-Hartree energ DENC = -20562.37905549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09806923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02888002
eigenvalues EBANDS = -2982.55857671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.24781731 eV
energy without entropy = -432.27669733 energy(sigma->0) = -432.25744398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1446384E+01 (-0.1443596E+01)
number of electron 184.0000090 magnetization
augmentation part 8.2568374 magnetization
Broyden mixing:
rms(total) = 0.42565E+01 rms(broyden)= 0.42541E+01
rms(prec ) = 0.44162E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -20562.37905549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09806923
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02951343
eigenvalues EBANDS = -2984.00559394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.69420113 eV
energy without entropy = -433.72371456 energy(sigma->0) = -433.70403894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4557046E+02 (-0.1489191E+02)
number of electron 184.0000076 magnetization
augmentation part 6.3476326 magnetization
Broyden mixing:
rms(total) = 0.20754E+01 rms(broyden)= 0.20746E+01
rms(prec ) = 0.21133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -20989.70803136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.25567265
PAW double counting = 10127.19958531 -9981.68649438
entropy T*S EENTRO = 0.03379465
eigenvalues EBANDS = -2531.17288529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.12373936 eV
energy without entropy = -388.15753401 energy(sigma->0) = -388.13500425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3414643E+01 (-0.1267284E+01)
number of electron 184.0000076 magnetization
augmentation part 6.0713936 magnetization
Broyden mixing:
rms(total) = 0.10390E+01 rms(broyden)= 0.10388E+01
rms(prec ) = 0.10642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21130.35079653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27516305
PAW double counting = 14996.52452938 -14851.70027910
entropy T*S EENTRO = 0.02641053
eigenvalues EBANDS = -2394.43874269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.70909630 eV
energy without entropy = -384.73550683 energy(sigma->0) = -384.71789981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1456160E+01 (-0.2121958E+00)
number of electron 184.0000077 magnetization
augmentation part 6.1618878 magnetization
Broyden mixing:
rms(total) = 0.42458E+00 rms(broyden)= 0.42454E+00
rms(prec ) = 0.44322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2829 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21205.32001463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31076338
PAW double counting = 17260.10547984 -17115.49677919
entropy T*S EENTRO = 0.02023533
eigenvalues EBANDS = -2321.82724014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25293636 eV
energy without entropy = -383.27317169 energy(sigma->0) = -383.25968147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5721286E+00 (-0.6036098E-01)
number of electron 184.0000076 magnetization
augmentation part 6.1353711 magnetization
Broyden mixing:
rms(total) = 0.10120E+00 rms(broyden)= 0.10112E+00
rms(prec ) = 0.12255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
2.2703 1.0311 1.0311 1.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21288.90301961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42619923
PAW double counting = 18948.90781610 -18804.59116994
entropy T*S EENTRO = 0.04439623
eigenvalues EBANDS = -2241.51964882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68080776 eV
energy without entropy = -382.72520399 energy(sigma->0) = -382.69560650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4180047E-01 (-0.4012307E-01)
number of electron 184.0000076 magnetization
augmentation part 6.1237418 magnetization
Broyden mixing:
rms(total) = 0.10784E+00 rms(broyden)= 0.10764E+00
rms(prec ) = 0.12422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
2.2990 1.1983 0.9367 0.9367 0.5973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21311.73477152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96727423
PAW double counting = 18991.21426707 -18846.85208969
entropy T*S EENTRO = 0.05227056
eigenvalues EBANDS = -2219.24057700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63900729 eV
energy without entropy = -382.69127785 energy(sigma->0) = -382.65643081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3512470E-01 (-0.7559998E-02)
number of electron 184.0000076 magnetization
augmentation part 6.1231777 magnetization
Broyden mixing:
rms(total) = 0.60553E-01 rms(broyden)= 0.60431E-01
rms(prec ) = 0.77256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
2.2259 1.5807 1.0714 1.0714 0.6523 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21317.02878105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08353274
PAW double counting = 19014.62881680 -18870.25238191
entropy T*S EENTRO = 0.05302631
eigenvalues EBANDS = -2214.04271454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60388259 eV
energy without entropy = -382.65690890 energy(sigma->0) = -382.62155802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2502363E-01 (-0.2844806E-02)
number of electron 184.0000076 magnetization
augmentation part 6.1234821 magnetization
Broyden mixing:
rms(total) = 0.41667E-01 rms(broyden)= 0.41623E-01
rms(prec ) = 0.56639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
2.1634 2.1634 1.0849 1.0849 0.7975 0.7975 0.4796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21335.06074965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36923887
PAW double counting = 19010.98287733 -18866.54599618
entropy T*S EENTRO = 0.05129003
eigenvalues EBANDS = -2196.33013843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57885896 eV
energy without entropy = -382.63014899 energy(sigma->0) = -382.59595564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1223321E-01 (-0.1662928E-02)
number of electron 184.0000076 magnetization
augmentation part 6.1215565 magnetization
Broyden mixing:
rms(total) = 0.29750E-01 rms(broyden)= 0.29697E-01
rms(prec ) = 0.42723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
2.5767 2.5767 1.1001 1.1001 0.8914 0.6600 0.6600 0.5392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21349.63339204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59798775
PAW double counting = 18998.70963531 -18854.23982064
entropy T*S EENTRO = 0.05414739
eigenvalues EBANDS = -2182.00980259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56662575 eV
energy without entropy = -382.62077314 energy(sigma->0) = -382.58467488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5819489E-02 (-0.3155508E-02)
number of electron 184.0000076 magnetization
augmentation part 6.1182572 magnetization
Broyden mixing:
rms(total) = 0.34972E-01 rms(broyden)= 0.34882E-01
rms(prec ) = 0.43179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
2.7975 2.6377 1.1315 1.1315 0.9565 0.8555 0.8555 0.4549 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21366.41459111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84950481
PAW double counting = 18987.14671478 -18842.64473826
entropy T*S EENTRO = 0.05163837
eigenvalues EBANDS = -2165.50395390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56080626 eV
energy without entropy = -382.61244463 energy(sigma->0) = -382.57801905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2692450E-02 (-0.2328109E-02)
number of electron 184.0000076 magnetization
augmentation part 6.1201836 magnetization
Broyden mixing:
rms(total) = 0.33268E-01 rms(broyden)= 0.33180E-01
rms(prec ) = 0.39222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
2.9520 2.5882 1.1475 1.1475 0.9753 0.9087 0.9087 0.4640 0.4640 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21374.34432252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93449298
PAW double counting = 18974.04269892 -18829.52966348
entropy T*S EENTRO = 0.05279647
eigenvalues EBANDS = -2157.67412013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56349871 eV
energy without entropy = -382.61629518 energy(sigma->0) = -382.58109753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3628586E-02 (-0.3701601E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1178266 magnetization
Broyden mixing:
rms(total) = 0.18514E-01 rms(broyden)= 0.18472E-01
rms(prec ) = 0.24043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
3.4285 2.5357 1.2116 1.2116 1.0338 0.9819 0.7430 0.7430 0.4402 0.4402
0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21378.94615233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97633906
PAW double counting = 18963.84062752 -18819.32656704
entropy T*S EENTRO = 0.05286531
eigenvalues EBANDS = -2153.11885887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56712730 eV
energy without entropy = -382.61999261 energy(sigma->0) = -382.58474907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6500471E-02 (-0.2884797E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1163965 magnetization
Broyden mixing:
rms(total) = 0.11985E-01 rms(broyden)= 0.11963E-01
rms(prec ) = 0.16011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
4.1415 2.5029 2.1954 1.1228 1.1228 0.8373 0.8373 0.8761 0.8761 0.4525
0.4525 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21386.71899915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04604898
PAW double counting = 18947.37857442 -18802.85957758
entropy T*S EENTRO = 0.05293473
eigenvalues EBANDS = -2145.42722822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57362777 eV
energy without entropy = -382.62656250 energy(sigma->0) = -382.59127268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1301474E-01 (-0.4498304E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1152970 magnetization
Broyden mixing:
rms(total) = 0.13065E-01 rms(broyden)= 0.13035E-01
rms(prec ) = 0.15055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
4.8046 2.4644 2.3765 1.0956 1.0465 1.0465 0.9558 0.9558 0.7608 0.7608
0.4573 0.4573 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21395.75286472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10261149
PAW double counting = 18936.95552400 -18792.43652815
entropy T*S EENTRO = 0.05267258
eigenvalues EBANDS = -2136.46267676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58664251 eV
energy without entropy = -382.63931509 energy(sigma->0) = -382.60420004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5589739E-02 (-0.1311896E-03)
number of electron 184.0000076 magnetization
augmentation part 6.1166626 magnetization
Broyden mixing:
rms(total) = 0.72467E-02 rms(broyden)= 0.72378E-02
rms(prec ) = 0.85576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
5.2218 2.4999 2.4999 1.0315 1.0315 1.1474 1.1474 1.0796 0.7868 0.7868
0.7176 0.4566 0.4566 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21398.39083553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10564333
PAW double counting = 18934.50216833 -18789.97959126
entropy T*S EENTRO = 0.05268148
eigenvalues EBANDS = -2133.83691766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59223225 eV
energy without entropy = -382.64491373 energy(sigma->0) = -382.60979275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6538975E-02 (-0.4384469E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1164927 magnetization
Broyden mixing:
rms(total) = 0.37218E-02 rms(broyden)= 0.37130E-02
rms(prec ) = 0.48344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
5.9037 2.7450 2.5056 1.3770 1.3770 1.2027 1.0067 1.0067 0.8043 0.8043
0.8063 0.8063 0.4569 0.4569 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21400.06745568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10676459
PAW double counting = 18940.39764824 -18795.87539241
entropy T*S EENTRO = 0.05241446
eigenvalues EBANDS = -2132.16736949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.59877123 eV
energy without entropy = -382.65118569 energy(sigma->0) = -382.61624271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6303355E-02 (-0.2901421E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1163997 magnetization
Broyden mixing:
rms(total) = 0.19510E-02 rms(broyden)= 0.19464E-02
rms(prec ) = 0.27104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
6.7088 3.1042 2.1973 2.1973 1.2255 1.2255 0.9984 0.9984 0.8004 0.8004
0.9836 0.8123 0.8123 0.4568 0.4568 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21401.46301331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10120037
PAW double counting = 18945.81418165 -18801.29108608
entropy T*S EENTRO = 0.05254364
eigenvalues EBANDS = -2130.77351991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60507458 eV
energy without entropy = -382.65761822 energy(sigma->0) = -382.62258913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4219431E-02 (-0.1951249E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1164711 magnetization
Broyden mixing:
rms(total) = 0.18897E-02 rms(broyden)= 0.18867E-02
rms(prec ) = 0.22977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
7.3205 3.6171 2.2923 2.2923 1.3350 1.2825 1.2825 1.0153 1.0153 0.7962
0.7962 1.0107 0.8097 0.8097 0.4568 0.4568 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21402.20210061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09381719
PAW double counting = 18947.37415320 -18802.84994334
entropy T*S EENTRO = 0.05244494
eigenvalues EBANDS = -2130.03228446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.60929401 eV
energy without entropy = -382.66173896 energy(sigma->0) = -382.62677566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2979700E-02 (-0.1613193E-04)
number of electron 184.0000076 magnetization
augmentation part 6.1163810 magnetization
Broyden mixing:
rms(total) = 0.84933E-03 rms(broyden)= 0.84843E-03
rms(prec ) = 0.10927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
7.7512 3.9938 2.4465 2.4465 1.8246 1.2927 0.9858 0.9858 1.0898 1.0898
0.7942 0.7942 1.0172 0.7782 0.7782 0.4568 0.4568 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21402.54406183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08958105
PAW double counting = 18948.06755794 -18803.54353976
entropy T*S EENTRO = 0.05250468
eigenvalues EBANDS = -2129.68893484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61227371 eV
energy without entropy = -382.66477840 energy(sigma->0) = -382.62977527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1102292E-02 (-0.4810658E-05)
number of electron 184.0000076 magnetization
augmentation part 6.1163842 magnetization
Broyden mixing:
rms(total) = 0.66934E-03 rms(broyden)= 0.66859E-03
rms(prec ) = 0.83371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6700
8.0628 4.5203 2.5987 2.5987 1.6166 1.6166 1.1829 1.1829 1.0348 1.0348
0.7967 0.7967 0.9592 0.9592 0.7724 0.7724 0.4568 0.4568 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21402.64346465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08808021
PAW double counting = 18947.56881751 -18803.04469583
entropy T*S EENTRO = 0.05252005
eigenvalues EBANDS = -2129.58925235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61337600 eV
energy without entropy = -382.66589606 energy(sigma->0) = -382.63088269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5545879E-03 (-0.1941008E-05)
number of electron 184.0000076 magnetization
augmentation part 6.1163452 magnetization
Broyden mixing:
rms(total) = 0.40071E-03 rms(broyden)= 0.40049E-03
rms(prec ) = 0.50690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6807
8.2853 4.9046 2.6067 2.6067 1.7815 1.7815 1.0252 1.0252 0.7956 0.7956
1.1235 1.1235 1.0282 1.0282 0.8836 0.7967 0.7967 0.4568 0.4568 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21402.66667024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08684431
PAW double counting = 18947.52947315 -18803.00541441
entropy T*S EENTRO = 0.05250819
eigenvalues EBANDS = -2129.56529067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61393059 eV
energy without entropy = -382.66643879 energy(sigma->0) = -382.63143332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2149003E-03 (-0.7044293E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1162958 magnetization
Broyden mixing:
rms(total) = 0.34451E-03 rms(broyden)= 0.34325E-03
rms(prec ) = 0.40792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
8.3352 5.1920 2.6522 2.6522 1.7817 1.7817 1.2126 1.2126 1.1842 1.1842
1.0115 1.0115 0.7961 0.7961 0.9623 0.9623 0.7803 0.7803 0.4568 0.4568
0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21402.69331412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08709176
PAW double counting = 18947.73979840 -18803.21583798
entropy T*S EENTRO = 0.05250317
eigenvalues EBANDS = -2129.53900579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61414549 eV
energy without entropy = -382.66664866 energy(sigma->0) = -382.63164655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1455644E-03 (-0.4294639E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1162891 magnetization
Broyden mixing:
rms(total) = 0.29477E-03 rms(broyden)= 0.29459E-03
rms(prec ) = 0.34316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7496
8.4219 5.7035 2.9867 2.6383 2.1934 2.1934 1.1421 1.1421 1.2805 1.2805
1.0122 1.0122 0.7956 0.7956 1.0343 1.0343 1.0355 0.7823 0.7823 0.4568
0.4568 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21402.69608471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08681061
PAW double counting = 18947.51311167 -18802.98919106
entropy T*S EENTRO = 0.05250050
eigenvalues EBANDS = -2129.53605713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61429106 eV
energy without entropy = -382.66679155 energy(sigma->0) = -382.63179122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1169109E-03 (-0.5036435E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1163156 magnetization
Broyden mixing:
rms(total) = 0.20554E-03 rms(broyden)= 0.20523E-03
rms(prec ) = 0.22417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7406
8.4243 5.9238 3.2291 2.6487 2.1560 2.1560 1.2306 1.2306 1.4020 1.2285
1.2285 1.0058 1.0058 0.7958 0.7958 0.9556 0.9556 0.8667 0.7844 0.7844
0.4568 0.4568 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21402.71392927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08674563
PAW double counting = 18947.44010483 -18802.91618214
entropy T*S EENTRO = 0.05250064
eigenvalues EBANDS = -2129.51826670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61440797 eV
energy without entropy = -382.66690861 energy(sigma->0) = -382.63190818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1890345E-04 (-0.1205191E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1163085 magnetization
Broyden mixing:
rms(total) = 0.11353E-03 rms(broyden)= 0.11349E-03
rms(prec ) = 0.13126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
8.5012 5.9912 3.2773 2.5951 2.1911 2.1911 1.6098 1.6098 1.1964 1.1964
1.2166 1.0188 1.0188 0.7957 0.7957 1.0254 1.0254 0.8822 0.8822 0.7847
0.7847 0.4568 0.4568 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21402.72071359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08688962
PAW double counting = 18947.41693907 -18802.89304209
entropy T*S EENTRO = 0.05250259
eigenvalues EBANDS = -2129.51162154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61442687 eV
energy without entropy = -382.66692947 energy(sigma->0) = -382.63192774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1992859E-04 (-0.2286419E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1162715 magnetization
Broyden mixing:
rms(total) = 0.23820E-03 rms(broyden)= 0.23805E-03
rms(prec ) = 0.24971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7340
8.5105 6.2693 3.5776 2.7184 2.1809 2.1809 1.5770 1.5770 1.1896 1.1896
1.1140 1.1140 0.9963 0.9963 0.7957 0.7957 0.9659 0.9659 0.9449 0.8984
0.7832 0.7832 0.4568 0.4568 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21402.73082136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08699318
PAW double counting = 18947.36120306 -18802.83731893
entropy T*S EENTRO = 0.05250313
eigenvalues EBANDS = -2129.50162494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61444680 eV
energy without entropy = -382.66694993 energy(sigma->0) = -382.63194784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1226042E-04 (-0.6092029E-07)
number of electron 184.0000076 magnetization
augmentation part 6.1162882 magnetization
Broyden mixing:
rms(total) = 0.14657E-03 rms(broyden)= 0.14654E-03
rms(prec ) = 0.15508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7483
8.6631 6.4534 3.9222 2.5584 2.5584 1.9772 1.9772 1.2182 1.2182 1.5619
0.3115 0.4568 0.4568 1.0338 1.0338 0.7956 0.7956 1.0211 1.0211 1.0443
1.0443 0.9875 0.9875 0.7808 0.7808 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21402.73188626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08682233
PAW double counting = 18947.27038342 -18802.74645495
entropy T*S EENTRO = 0.05250350
eigenvalues EBANDS = -2129.50044616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61445906 eV
energy without entropy = -382.66696256 energy(sigma->0) = -382.63196023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7952587E-05 (-0.1074397E-06)
number of electron 184.0000076 magnetization
augmentation part 6.1162882 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15042.71291346
-Hartree energ DENC = -21402.73544804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08680056
PAW double counting = 18947.24189579 -18802.71794357
entropy T*S EENTRO = 0.05250437
eigenvalues EBANDS = -2129.49689518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.61446701 eV
energy without entropy = -382.66697138 energy(sigma->0) = -382.63196847
--------------------------------------------------------------------------------------------------------
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 -57.5076 2 -57.3682 3 -57.9287 4 -57.6471 5 -57.5241
6 -58.0716 7 -92.9739 8 -93.4550 9 -92.9184 10 -92.8024
11 -92.7942 12 -93.1277 13 -93.6347 14 -93.1787 15 -92.8289
16 -92.8444 17 -79.2993 18 -79.5668 19 -80.3882 20 -80.1988
21 -79.5815 22 -79.8774 23 -80.5187 24 -80.3068 25 -71.9374
26 -72.3108 27 -72.0875 28 -72.0080 29 -72.2429 30 -72.3621
31 -41.6471 32 -41.5462 33 -43.3563 34 -41.1690 35 -41.1244
36 -41.2265 37 -41.7246 38 -41.7600 39 -41.6923 40 -44.7041
41 -44.6500 42 -39.5780 43 -39.7323 44 -39.6899 45 -39.9119
46 -39.6512 47 -39.8275 48 -42.9805 49 -43.0054 50 -41.9730
51 -42.6316 52 -41.8588 53 -41.7672 54 -43.5701 55 -41.4264
56 -41.2922 57 -41.3572 58 -41.8427 59 -41.8619 60 -41.7945
61 -44.8458 62 -44.7737 63 -39.8715 64 -39.8867 65 -39.8420
66 -39.7853 67 -39.7911 68 -39.8097 69 -42.9970 70 -42.9836
71 -43.0717 72 -43.1006
E-fermi : -5.2499 XC(G=0): -1.0241 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0882 2.00000
2 -24.9636 2.00000
3 -24.5523 2.00000
4 -24.4091 2.00000
5 -24.2145 2.00000
6 -23.9698 2.00000
7 -23.6858 2.00000
8 -23.4381 2.00000
9 -20.5709 2.00000
10 -20.5261 2.00000
11 -20.4066 2.00000
12 -20.2049 2.00000
13 -19.5997 2.00000
14 -19.3546 2.00000
15 -17.3927 2.00000
16 -17.1820 2.00000
17 -16.9050 2.00000
18 -16.6483 2.00000
19 -16.3998 2.00000
20 -16.2234 2.00000
21 -13.7489 2.00000
22 -13.5404 2.00000
23 -13.4295 2.00000
24 -13.1497 2.00000
25 -12.8055 2.00000
26 -12.7652 2.00000
27 -12.5742 2.00000
28 -12.4624 2.00000
29 -12.2879 2.00000
30 -12.0159 2.00000
31 -11.7495 2.00000
32 -11.4822 2.00000
33 -11.4753 2.00000
34 -11.4122 2.00000
35 -11.3823 2.00000
36 -10.7946 2.00000
37 -10.5892 2.00000
38 -10.4217 2.00000
39 -10.3662 2.00000
40 -10.1329 2.00000
41 -10.0666 2.00000
42 -9.8971 2.00000
43 -9.8829 2.00000
44 -9.7798 2.00000
45 -9.7403 2.00000
46 -9.6430 2.00000
47 -9.5651 2.00000
48 -9.5420 2.00000
49 -9.5008 2.00000
50 -9.3543 2.00000
51 -9.2671 2.00000
52 -9.1501 2.00000
53 -9.0621 2.00000
54 -9.0491 2.00000
55 -8.9693 2.00000
56 -8.8721 2.00000
57 -8.8558 2.00000
58 -8.6865 2.00000
59 -8.6163 2.00000
60 -8.5413 2.00000
61 -8.4887 2.00000
62 -8.2863 2.00000
63 -8.2078 2.00000
64 -8.1789 2.00000
65 -8.0770 2.00000
66 -8.0087 2.00000
67 -7.9161 2.00000
68 -7.8456 2.00000
69 -7.7813 2.00000
70 -7.7417 2.00000
71 -7.5226 2.00000
72 -7.4878 2.00000
73 -7.4103 2.00000
74 -7.3196 2.00000
75 -7.2155 2.00000
76 -7.1392 2.00000
77 -7.0827 2.00000
78 -6.9635 2.00000
79 -6.8992 2.00000
80 -6.8222 2.00000
81 -6.8031 2.00000
82 -6.6534 2.00000
83 -6.6038 2.00000
84 -6.4605 2.00000
85 -6.1408 2.00000
86 -5.9972 2.00000
87 -5.8639 2.00013
88 -5.7334 2.00332
89 -5.4772 2.06820
90 -5.4607 2.05972
91 -5.4103 1.98116
92 -5.3812 1.88747
93 -0.8403 -0.00000
94 -0.7331 -0.00000
95 -0.4305 -0.00000
96 -0.3092 -0.00000
97 -0.2214 -0.00000
98 -0.1123 -0.00000
99 -0.0643 -0.00000
100 -0.0140 -0.00000
101 0.1570 0.00000
102 0.1904 0.00000
103 0.2390 0.00000
104 0.3327 0.00000
105 0.3825 0.00000
106 0.4073 0.00000
107 0.5044 0.00000
108 0.5227 0.00000
109 0.5358 0.00000
110 0.6001 0.00000
111 0.6256 0.00000
112 0.6733 0.00000
113 0.6952 0.00000
114 0.7115 0.00000
115 0.7673 0.00000
116 0.7912 0.00000
117 0.8038 0.00000
118 0.8287 0.00000
119 0.8448 0.00000
120 0.8863 0.00000
121 0.9044 0.00000
122 0.9222 0.00000
123 0.9794 0.00000
124 1.0301 0.00000
125 1.0700 0.00000
126 1.0817 0.00000
127 1.1069 0.00000
128 1.1156 0.00000
129 1.1467 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 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.991 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.426
-0.004 -0.005 8.438 -0.003 0.005 -18.646 0.005 -0.010
-0.010 -0.013 -0.003 8.433 -0.002 0.005 -18.637 0.003
0.003 0.005 0.005 -0.002 8.426 -0.010 0.003 -18.623
total augmentation occupancy for first ion, spin component: 1
7.275 -3.086 0.097 0.198 -0.033 0.014 0.031 -0.005
-3.086 1.336 -0.073 -0.157 0.033 -0.008 -0.017 0.003
0.097 -0.073 1.591 -0.001 -0.005 0.138 -0.003 0.006
0.198 -0.157 -0.001 1.587 0.003 -0.003 0.131 -0.002
-0.033 0.033 -0.005 0.003 1.607 0.006 -0.002 0.125
0.014 -0.008 0.138 -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
-0.005 0.003 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 4722.72010 4512.56623 5807.41388 634.81715 -494.23143 1195.60029
Hartree 6700.10863 6633.74893 8068.88492 573.70575 -426.79973 1173.25216
E(xc) -723.49942 -723.93672 -723.84181 0.11788 -0.34939 -0.16201
Local -13409.10079-13137.64281-15849.44158 -1208.47528 901.48542 -2372.94042
n-local -64.08238 -60.49233 -61.30109 -1.46800 1.30085 -2.09714
augment 10.67392 10.13157 9.83774 -0.22770 1.31515 -0.00281
Kinetic 2744.23475 2740.64296 2722.51186 4.10327 17.74513 8.43452
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1824497 -12.2194366 -13.1733415 2.5730794 0.4659818 2.0845900
in kB -1.1005979 -2.1753005 -2.3451144 0.4580588 0.0829539 0.3710981
external PRESSURE = -1.8736709 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.628E+02 0.184E+03 0.273E+02 -.625E+02 -.181E+03 -.270E+02 -.357E+00 -.309E+01 -.322E+00 0.156E-03 0.788E-04 0.478E-04
0.158E+03 0.112E+03 0.255E+02 -.156E+03 -.110E+03 -.253E+02 -.172E+01 -.261E+01 -.251E+00 0.736E-04 0.188E-04 0.224E-04
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0.691E+02 -.724E+02 -.124E+03 -.661E+02 0.737E+02 0.124E+03 -.376E+01 -.205E+01 -.416E+00 -.168E-03 0.797E-04 -.528E-04
0.519E+02 -.152E+03 -.617E+02 -.498E+02 0.150E+03 0.606E+02 -.199E+01 0.169E+01 0.116E+01 -.788E-04 -.135E-03 0.809E-04
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0.869E+02 -.199E+02 -.262E+02 -.936E+02 0.222E+02 0.250E+02 0.671E+01 -.233E+01 0.122E+01 -.478E-05 0.284E-04 -.240E-04
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-.381E+02 -.589E+02 0.819E+02 0.411E+02 0.652E+02 -.853E+02 -.318E+01 -.634E+01 0.356E+01 -.395E-04 -.453E-04 -.646E-05
0.116E+02 -.102E+02 -.848E+02 -.116E+02 0.982E+01 0.898E+02 0.312E+00 0.552E+00 -.530E+01 -.388E-04 0.270E-04 -.298E-04
0.326E+02 0.320E+02 -.296E+01 -.349E+02 -.358E+02 0.159E+01 0.152E+01 0.439E+01 0.182E+01 -.597E-04 0.818E-04 0.253E-05
0.463E+02 -.596E+02 -.522E+01 -.492E+02 0.632E+02 0.373E+01 0.294E+01 -.399E+01 0.169E+01 -.179E-04 -.441E-04 0.695E-05
0.109E+02 -.824E+02 0.142E+02 -.110E+02 0.873E+02 -.164E+02 0.181E+00 -.491E+01 0.213E+01 -.206E-04 0.128E-04 -.602E-05
0.378E+01 -.366E+02 -.733E+02 -.354E+01 0.372E+02 0.786E+02 -.212E+00 -.585E+00 -.532E+01 -.144E-04 -.180E-04 0.105E-03
0.619E+02 -.160E+02 0.251E+00 -.666E+02 0.137E+02 -.137E+01 0.477E+01 0.228E+01 0.110E+01 -.813E-04 -.589E-04 -.728E-06
-.355E+02 -.888E+02 0.879E+02 0.375E+02 0.950E+02 -.931E+02 -.201E+01 -.626E+01 0.510E+01 -.840E-05 -.354E-04 -.338E-04
-.373E+02 -.898E+02 -.728E+02 0.376E+02 0.958E+02 0.787E+02 -.267E+00 -.593E+01 -.588E+01 -.150E-04 -.206E-04 0.383E-04
-.476E+02 0.150E+02 0.523E+02 0.482E+02 -.152E+02 -.551E+02 -.674E+00 0.121E+00 0.294E+01 0.394E-04 0.650E-04 -.251E-04
-.731E+02 0.265E+02 -.190E+02 0.756E+02 -.275E+02 0.207E+02 -.247E+01 0.810E+00 -.172E+01 0.412E-04 0.427E-05 0.144E-04
0.356E+02 0.462E+02 0.818E+00 -.382E+02 -.476E+02 0.162E+00 0.263E+01 0.133E+01 -.979E+00 -.156E-03 0.356E-04 0.370E-04
0.494E+01 0.224E+01 0.538E+02 -.547E+01 -.508E+00 -.563E+02 0.544E+00 -.178E+01 0.246E+01 -.972E-04 0.119E-03 -.405E-04
0.327E+02 -.170E+01 -.305E+02 -.351E+02 0.372E+01 0.307E+02 0.233E+01 -.202E+01 -.271E+00 -.619E-04 0.326E-04 0.133E-04
0.164E+02 0.589E+02 -.254E+02 -.175E+02 -.616E+02 0.258E+02 0.110E+01 0.283E+01 -.369E+00 -.354E-04 0.846E-05 0.279E-04
-.288E+02 -.569E+02 -.575E+02 0.300E+02 0.637E+02 0.593E+02 -.117E+01 -.685E+01 -.181E+01 -.314E-04 -.877E-04 -.675E-05
-.770E+02 0.578E+02 -.467E+02 0.825E+02 -.618E+02 0.483E+02 -.561E+01 0.411E+01 -.163E+01 -.866E-04 0.738E-04 -.167E-04
-.717E+02 0.115E+02 0.648E+02 0.769E+02 -.987E+01 -.696E+02 -.520E+01 -.161E+01 0.474E+01 0.320E-03 0.133E-03 -.256E-03
-.362E+02 0.838E+02 -.328E+02 0.382E+02 -.894E+02 0.372E+02 -.198E+01 0.541E+01 -.436E+01 0.120E-03 -.279E-03 0.280E-03
-----------------------------------------------------------------------------------------------
0.283E+02 -.494E+02 -.338E+02 -.142E-13 -.213E-12 0.497E-13 -.283E+02 0.494E+02 0.338E+02 -.388E-03 0.134E-02 0.112E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.58133 10.52444 4.99306 -0.031112 -0.012212 -0.022020
8.14393 7.91652 4.26886 -0.014244 -0.012664 -0.012824
4.23878 9.09869 3.51540 -0.020526 -0.018963 -0.013261
19.37605 12.83277 7.19351 0.269710 0.080858 0.105091
16.65499 11.70167 7.52687 -0.843501 -0.750865 -0.564594
17.72708 15.53319 7.19167 0.062812 -0.045105 -0.013703
8.19269 9.78109 4.36529 0.070712 0.014869 0.047491
5.18283 10.69370 3.78097 0.014543 -0.042949 0.031670
10.92560 10.76925 5.49872 -0.287946 -0.033077 -0.104502
13.45625 9.41455 5.33661 0.459402 0.909340 0.548967
11.35454 8.40575 7.39335 -0.073395 -0.137371 -0.213662
18.21181 11.56483 6.56924 -0.197526 -0.041150 -0.405356
19.17642 14.54735 6.51124 0.054868 -0.011013 0.009830
18.95983 8.45443 6.42999 0.082638 -0.057949 -0.276855
17.00638 6.43419 5.36907 -0.161104 -0.045454 -0.287439
16.85183 7.35309 8.30133 -0.099654 -0.200474 -0.335823
8.57264 10.42200 2.88962 -0.017787 0.003146 -0.027301
9.37550 10.21184 5.43607 -0.210405 0.011094 0.032074
5.91585 11.22357 2.37161 -0.038178 0.021010 -0.042133
4.12030 11.90570 4.19805 -0.073678 0.060240 0.006395
17.88937 11.71412 4.93644 0.154152 0.078991 0.277372
18.70144 10.02094 6.83582 0.219824 0.018390 0.092628
19.02371 14.31185 4.85865 0.053030 0.043560 0.043243
20.59043 15.39235 6.74026 0.041261 0.139491 -0.093534
11.91423 9.46529 6.11397 -0.217581 -0.148260 -0.102096
10.49040 9.17207 8.67524 0.039390 0.004269 -0.053861
13.72864 11.17695 5.15708 2.966067 -0.875180 -0.233610
17.58627 7.41792 6.68576 0.086089 0.247687 0.447005
17.92036 7.72744 9.57833 0.277799 0.044654 0.251617
18.04123 5.17141 4.78989 -0.084602 0.132008 0.040495
6.23667 9.95116 5.87053 -0.010161 0.005529 0.007227
6.82548 11.53914 5.35469 -0.006750 -0.003169 -0.004058
7.81574 10.84629 2.43406 0.000925 -0.008743 -0.002203
7.98737 7.45228 5.25326 -0.009686 0.005065 0.027903
9.09481 7.53365 3.86773 -0.001578 0.015725 -0.005880
7.34070 7.57801 3.59655 -0.000024 -0.017577 -0.005637
3.44271 9.22405 2.76472 0.007550 -0.010596 0.005718
3.77108 8.74735 4.44961 0.008767 0.012484 -0.017364
4.90806 8.29868 3.16354 -0.008855 0.008946 -0.001562
5.35590 11.67482 1.71926 0.017405 -0.012842 0.023782
3.26830 11.65403 4.58489 0.003641 -0.006922 -0.000422
11.41516 11.16043 4.15578 -0.242012 -0.025199 -0.072697
10.92099 11.94071 6.42914 0.033749 -0.044752 -0.010202
14.33735 8.55597 6.23597 -0.090480 0.289494 -0.291054
13.62334 8.93689 3.94583 -0.223251 -0.284065 -0.207100
10.41593 7.41320 6.78571 0.009751 -0.016386 0.145852
12.56293 7.73714 7.96255 -0.059264 0.039279 -0.004472
9.54849 9.51226 8.49650 -0.044677 -0.000880 0.001981
10.97286 9.79193 9.32155 0.026662 0.003675 0.026339
14.77314 11.28978 4.81947 -2.265362 0.210172 0.630920
13.67172 11.60670 6.09189 0.267020 0.079478 -0.163974
19.14034 12.82773 8.27374 0.359970 0.108639 -0.016300
20.40533 12.48584 7.02682 0.205616 0.206247 0.124218
18.29396 12.50785 4.51807 -0.154035 -0.115586 0.183590
16.61025 11.59540 8.62468 0.279048 0.140554 -0.274381
16.30537 10.72027 7.09524 -0.825891 0.649141 0.451744
16.02895 12.54562 7.16949 0.004531 -0.430023 0.205962
17.70359 16.54237 6.74826 0.024257 -0.034939 0.008259
17.78636 15.64961 8.28582 0.018880 -0.010073 -0.018604
16.76082 15.05752 6.96433 0.046335 -0.037856 -0.010008
19.25921 15.05679 4.28408 -0.006025 0.027414 -0.040556
20.59276 16.07371 7.42702 0.029622 0.100430 0.043011
19.29202 8.36354 4.96608 -0.001765 -0.042582 0.130142
20.13451 8.05407 7.24826 0.042178 -0.126608 0.026354
15.75093 5.79743 5.86120 0.012154 -0.009590 0.001363
16.75632 7.29742 4.17491 0.014419 -0.051842 0.047580
15.74141 8.34142 8.42568 0.009952 0.003814 -0.049892
16.33205 5.95885 8.46947 0.043848 0.084862 -0.010764
18.09525 8.69875 9.82460 -0.000153 -0.044676 0.010371
18.72731 7.14625 9.79992 -0.079431 0.063248 -0.034853
18.78393 5.40236 4.13593 0.050346 0.006345 -0.050959
18.33017 4.41984 5.40830 0.031720 -0.102559 0.059319
-----------------------------------------------------------------------------------
total drift: -0.005237 -0.019017 -0.013602
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.6144670133 eV
energy without entropy= -382.6669713821 energy(sigma->0) = -382.63196847
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.674 1.511 0.014 2.199
5 0.671 1.503 0.017 2.190
6 0.671 1.501 0.017 2.189
7 0.667 0.962 0.335 1.964
8 0.673 0.961 0.320 1.953
9 0.681 0.964 0.269 1.914
10 0.684 0.972 0.223 1.880
11 0.679 0.980 0.235 1.894
12 0.669 0.981 0.351 2.001
13 0.672 0.959 0.319 1.949
14 0.673 0.965 0.276 1.913
15 0.679 0.982 0.238 1.899
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.237 2.972 0.005 4.214
19 1.242 2.953 0.010 4.204
20 1.245 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 2.946 0.011 4.202
25 0.974 2.203 0.006 3.184
26 0.964 2.232 0.014 3.211
27 0.990 2.133 0.015 3.137
28 0.975 2.192 0.006 3.172
29 0.960 2.247 0.014 3.221
30 0.966 2.231 0.014 3.210
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 0.155
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 0.161 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 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.148 0.001 0.000 0.149
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
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 0.143 0.003 0.000 0.145
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.160 0.002 0.000 0.162
56 0.157 0.002 0.000 0.159
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 0.161
62 0.155 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
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 0.152 0.001 0.000 0.152
68 0.151 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 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.71 3.04 91.86
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 694.492
User time (sec): 627.027
System time (sec): 67.464
Elapsed time (sec): 696.582
Maximum memory used (kb): 1304500.
Average memory used (kb): N/A
Minor page faults: 378344
Major page faults: 0
Voluntary context switches: 12659