iterations/neb0_image06_iter28_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 04:02:05
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.640 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.491- 56 1.10 55 1.10 57 1.11 12 1.86
6 0.595 0.776 0.485- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.360- 45 1.50 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.606 0.576 0.439- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.570 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.194 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 0.584 0.329- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.767 0.456- 62 0.97 13 1.67
25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.73
27 0.468 0.556 0.362- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.73 16 1.76 15 1.76
29 0.601 0.386 0.645- 69 1.02 70 1.02 16 1.72
30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.224 0.578 0.351- 1 1.10
33 0.257 0.543 0.157- 17 0.98
34 0.263 0.374 0.344- 2 1.10
35 0.299 0.378 0.252- 2 1.10
36 0.241 0.380 0.234- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.205- 3 1.10
40 0.175 0.584 0.109- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.423- 9 1.49
44 0.474 0.423 0.414- 10 1.50
45 0.452 0.455 0.263- 10 1.50
46 0.344 0.373 0.446- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.568 0.321- 27 1.02
51 0.473 0.577 0.423- 27 1.02
52 0.640 0.641 0.558- 4 1.10
53 0.680 0.621 0.473- 4 1.10
54 0.615 0.626 0.306- 21 0.98
55 0.550 0.573 0.564- 5 1.10
56 0.530 0.542 0.460- 5 1.10
57 0.534 0.631 0.478- 5 1.11
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.558- 6 1.10
60 0.562 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.337- 14 1.49
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.284- 15 1.49
67 0.528 0.416 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.435 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.367- 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)
0.215725960 0.526755360 0.326946860
0.267693830 0.396551460 0.278300080
0.137459110 0.455515760 0.228216690
0.645494890 0.639567180 0.485634820
0.550236520 0.581940070 0.491494280
0.594544930 0.776144890 0.485434170
0.269617240 0.489732990 0.285116200
0.169033770 0.535217940 0.246033370
0.360952090 0.539134260 0.361145100
0.449234620 0.474081050 0.359688550
0.375279090 0.421632250 0.486037240
0.606305090 0.575782810 0.439100460
0.642246050 0.725949340 0.440618660
0.635381190 0.422365370 0.434062450
0.570423600 0.321102090 0.363657700
0.565229600 0.367031430 0.558674480
0.282188600 0.522588920 0.187165710
0.309451180 0.510289940 0.356081660
0.193521440 0.561278060 0.151847260
0.133628110 0.596218270 0.273125090
0.602101200 0.583802880 0.329355780
0.625160100 0.500400680 0.461929230
0.638064880 0.714806830 0.330193630
0.689757940 0.767336290 0.456412050
0.395317950 0.475677120 0.402842490
0.346210780 0.459641760 0.571446850
0.468290640 0.555711630 0.361688510
0.589984300 0.370484870 0.452557720
0.600618040 0.385868000 0.645414040
0.605386670 0.258385210 0.326207710
0.204096100 0.498176670 0.385433580
0.223569920 0.577605250 0.351054410
0.256713990 0.542988060 0.156571350
0.262510720 0.373521060 0.344115040
0.299405220 0.377504320 0.251505200
0.240906150 0.379548670 0.233565590
0.110927630 0.461764870 0.178198770
0.121913390 0.437850720 0.290445960
0.159828870 0.415645610 0.204643160
0.174972620 0.584223190 0.108568740
0.105237830 0.583839660 0.299175190
0.377425760 0.558982580 0.271323680
0.360009650 0.597912940 0.422503090
0.474286010 0.423207550 0.413819440
0.452016070 0.455218090 0.263146330
0.343919270 0.372550860 0.445560480
0.414979920 0.387621180 0.524946180
0.314635260 0.476189620 0.560135820
0.362268990 0.490188750 0.615220220
0.494107720 0.568013650 0.320549850
0.472742970 0.577117810 0.422707280
0.640488810 0.640563830 0.558499220
0.679507080 0.620839200 0.473334020
0.614798460 0.625610680 0.306426580
0.549937570 0.572949440 0.563812810
0.530488160 0.542318380 0.459635400
0.534419110 0.630794120 0.477558600
0.593796510 0.826573100 0.456077120
0.596623930 0.781705550 0.558368280
0.562437740 0.752081370 0.470350980
0.645872560 0.752306200 0.292253640
0.690072660 0.802245560 0.501139750
0.646834220 0.417592540 0.337400090
0.674596820 0.402268060 0.489044180
0.528692040 0.289239530 0.396698870
0.562278540 0.364100860 0.284264560
0.528126570 0.416470440 0.565569860
0.548108260 0.297642890 0.570555030
0.607006610 0.434531490 0.660775620
0.627602680 0.356654740 0.658933150
0.630028410 0.269545010 0.282075430
0.614947660 0.220604080 0.367416690
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)
0.21572596 0.52675536 0.32694686
0.26769383 0.39655146 0.27830008
0.13745911 0.45551576 0.22821669
0.64549489 0.63956718 0.48563482
0.55023652 0.58194007 0.49149428
0.59454493 0.77614489 0.48543417
0.26961724 0.48973299 0.28511620
0.16903377 0.53521794 0.24603337
0.36095209 0.53913426 0.36114510
0.44923462 0.47408105 0.35968855
0.37527909 0.42163225 0.48603724
0.60630509 0.57578281 0.43910046
0.64224605 0.72594934 0.44061866
0.63538119 0.42236537 0.43406245
0.57042360 0.32110209 0.36365770
0.56522960 0.36703143 0.55867448
0.28218860 0.52258892 0.18716571
0.30945118 0.51028994 0.35608166
0.19352144 0.56127806 0.15184726
0.13362811 0.59621827 0.27312509
0.60210120 0.58380288 0.32935578
0.62516010 0.50040068 0.46192923
0.63806488 0.71480683 0.33019363
0.68975794 0.76733629 0.45641205
0.39531795 0.47567712 0.40284249
0.34621078 0.45964176 0.57144685
0.46829064 0.55571163 0.36168851
0.58998430 0.37048487 0.45255772
0.60061804 0.38586800 0.64541404
0.60538667 0.25838521 0.32620771
0.20409610 0.49817667 0.38543358
0.22356992 0.57760525 0.35105441
0.25671399 0.54298806 0.15657135
0.26251072 0.37352106 0.34411504
0.29940522 0.37750432 0.25150520
0.24090615 0.37954867 0.23356559
0.11092763 0.46176487 0.17819877
0.12191339 0.43785072 0.29044596
0.15982887 0.41564561 0.20464316
0.17497262 0.58422319 0.10856874
0.10523783 0.58383966 0.29917519
0.37742576 0.55898258 0.27132368
0.36000965 0.59791294 0.42250309
0.47428601 0.42320755 0.41381944
0.45201607 0.45521809 0.26314633
0.34391927 0.37255086 0.44556048
0.41497992 0.38762118 0.52494618
0.31463526 0.47618962 0.56013582
0.36226899 0.49018875 0.61522022
0.49410772 0.56801365 0.32054985
0.47274297 0.57711781 0.42270728
0.64048881 0.64056383 0.55849922
0.67950708 0.62083920 0.47333402
0.61479846 0.62561068 0.30642658
0.54993757 0.57294944 0.56381281
0.53048816 0.54231838 0.45963540
0.53441911 0.63079412 0.47755860
0.59379651 0.82657310 0.45607712
0.59662393 0.78170555 0.55836828
0.56243774 0.75208137 0.47035098
0.64587256 0.75230620 0.29225364
0.69007266 0.80224556 0.50113975
0.64683422 0.41759254 0.33740009
0.67459682 0.40226806 0.48904418
0.52869204 0.28923953 0.39669887
0.56227854 0.36410086 0.28426456
0.52812657 0.41647044 0.56556986
0.54810826 0.29764289 0.57055503
0.60700661 0.43453149 0.66077562
0.62760268 0.35665474 0.65893315
0.63002841 0.26954501 0.28207543
0.61494766 0.22060408 0.36741669
position of ions in cartesian coordinates (Angst):
6.47177880 10.53510720 4.90420290
8.03081490 7.93102920 4.17450120
4.12377330 9.11031520 3.42325035
19.36484670 12.79134360 7.28452230
16.50709560 11.63880140 7.37241420
17.83634790 15.52289780 7.28151255
8.08851720 9.79465980 4.27674300
5.07101310 10.70435880 3.69050055
10.82856270 10.78268520 5.41717650
13.47703860 9.48162100 5.39532825
11.25837270 8.43264500 7.29055860
18.18915270 11.51565620 6.58650690
19.26738150 14.51898680 6.60927990
19.06143570 8.44730740 6.51093675
17.11270800 6.42204180 5.45486550
16.95688800 7.34062860 8.38011720
8.46565800 10.45177840 2.80748565
9.28353540 10.20579880 5.34122490
5.80564320 11.22556120 2.27770890
4.00884330 11.92436540 4.09687635
18.06303600 11.67605760 4.94033670
18.75480300 10.00801360 6.92893845
19.14194640 14.29613660 4.95290445
20.69273820 15.34672580 6.84618075
11.85953850 9.51354240 6.04263735
10.38632340 9.19283520 8.57170275
14.04871920 11.11423260 5.42532765
17.69952900 7.40969740 6.78836580
18.01854120 7.71736000 9.68121060
18.16160010 5.16770420 4.89311565
6.12288300 9.96353340 5.78150370
6.70709760 11.55210500 5.26581615
7.70141970 10.85976120 2.34857025
7.87532160 7.47042120 5.16172560
8.98215660 7.55008640 3.77257800
7.22718450 7.59097340 3.50348385
3.32782890 9.23529740 2.67298155
3.65740170 8.75701440 4.35668940
4.79486610 8.31291220 3.06964740
5.24917860 11.68446380 1.62853110
3.15713490 11.67679320 4.48762785
11.32277280 11.17965160 4.06985520
10.80028950 11.95825880 6.33754635
14.22858030 8.46415100 6.20729160
13.56048210 9.10436180 3.94719495
10.31757810 7.45101720 6.68340720
12.44939760 7.75242360 7.87419270
9.43905780 9.52379240 8.40203730
10.86806970 9.80377500 9.22830330
14.82323160 11.36027300 4.80824775
14.18228910 11.54235620 6.34060920
19.21466430 12.81127660 8.37748830
20.38521240 12.41678400 7.10001030
18.44395380 12.51221360 4.59639870
16.49812710 11.45898880 8.45719215
15.91464480 10.84636760 6.89453100
16.03257330 12.61588240 7.16337900
17.81389530 16.53146200 6.84115680
17.89871790 15.63411100 8.37552420
16.87313220 15.04162740 7.05526470
19.37617680 15.04612400 4.38380460
20.70217980 16.04491120 7.51709625
19.40502660 8.35185080 5.06100135
20.23790460 8.04536120 7.33566270
15.86076120 5.78479060 5.95048305
16.86835620 7.28201720 4.26396840
15.84379710 8.32940880 8.48354790
16.44324780 5.95285780 8.55832545
18.21019830 8.69062980 9.91163430
18.82808040 7.13309480 9.88399725
18.90085230 5.39090020 4.23113145
18.44842980 4.41208160 5.51125035
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2393
Maximum index for augmentation-charges 1425 (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) : 0.1450024E+04 (-0.4421941E+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 = 14842.28436577
-Hartree energ DENC = -20359.48575819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14800483
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00351643
eigenvalues EBANDS = -1102.77636478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.02371625 eV
energy without entropy = 1450.02019982 energy(sigma->0) = 1450.02254410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222799E+04 (-0.1146452E+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 = 14842.28436577
-Hartree energ DENC = -20359.48575819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14800483
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05701268
eigenvalues EBANDS = -2325.62867760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.22489968 eV
energy without entropy = 227.16788700 energy(sigma->0) = 227.20589545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5926136E+03 (-0.5893188E+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 = 14842.28436577
-Hartree energ DENC = -20359.48575819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14800483
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03078469
eigenvalues EBANDS = -2918.21608090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.38873162 eV
energy without entropy = -365.41951631 energy(sigma->0) = -365.39899318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6779196E+02 (-0.6753786E+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 = 14842.28436577
-Hartree energ DENC = -20359.48575819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14800483
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937151
eigenvalues EBANDS = -2986.01662381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.18068771 eV
energy without entropy = -433.22005922 energy(sigma->0) = -433.19381154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1486783E+01 (-0.1484302E+01)
number of electron 183.9999959 magnetization
augmentation part 8.2833271 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42592E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -20359.48575819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14800483
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03977886
eigenvalues EBANDS = -2987.50381398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.66747052 eV
energy without entropy = -434.70724938 energy(sigma->0) = -434.68073014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4577588E+02 (-0.1482619E+02)
number of electron 183.9999966 magnetization
augmentation part 6.3856948 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -20787.51975637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39139196
PAW double counting = 10126.09220482 -9980.60023544
entropy T*S EENTRO = 0.04249138
eigenvalues EBANDS = -2533.82375653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89158882 eV
energy without entropy = -388.93408020 energy(sigma->0) = -388.90575261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3427307E+01 (-0.1314213E+01)
number of electron 183.9999969 magnetization
augmentation part 6.0965580 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10641E+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 = 14842.28436577
-Hartree energ DENC = -20929.85169483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.53657809
PAW double counting = 15020.97267990 -14876.19770188
entropy T*S EENTRO = 0.02214132
eigenvalues EBANDS = -2395.47235629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.46428231 eV
energy without entropy = -385.48642363 energy(sigma->0) = -385.47166275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1476374E+01 (-0.1835806E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1903864 magnetization
Broyden mixing:
rms(total) = 0.43115E+00 rms(broyden)= 0.43108E+00
rms(prec ) = 0.45111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.2491 1.0681 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21003.84888558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52365452
PAW double counting = 17255.58631954 -17111.02421614
entropy T*S EENTRO = 0.05485930
eigenvalues EBANDS = -2323.80571168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98790868 eV
energy without entropy = -384.04276798 energy(sigma->0) = -384.00619511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5171543E+00 (-0.1629622E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1670371 magnetization
Broyden mixing:
rms(total) = 0.11389E+00 rms(broyden)= 0.11372E+00
rms(prec ) = 0.13390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
2.3322 1.0677 1.0677 0.7974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21086.16432853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56047622
PAW double counting = 18897.92152495 -18753.65512231
entropy T*S EENTRO = 0.02940405
eigenvalues EBANDS = -2244.68878018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47075443 eV
energy without entropy = -383.50015848 energy(sigma->0) = -383.48055578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7329223E-01 (-0.1625167E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1554760 magnetization
Broyden mixing:
rms(total) = 0.92811E-01 rms(broyden)= 0.92745E-01
rms(prec ) = 0.10905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.2973 1.1587 0.9047 0.8264 0.8264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21106.84625595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19848997
PAW double counting = 19030.20596416 -18885.92913680
entropy T*S EENTRO = 0.03442309
eigenvalues EBANDS = -2224.58701803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39746220 eV
energy without entropy = -383.43188529 energy(sigma->0) = -383.40893657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2476771E-01 (-0.1355402E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1509923 magnetization
Broyden mixing:
rms(total) = 0.84713E-01 rms(broyden)= 0.84566E-01
rms(prec ) = 0.10167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
2.2305 1.4214 1.1108 1.1108 0.8934 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21116.37582259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33813585
PAW double counting = 19013.37475119 -18869.05572141
entropy T*S EENTRO = 0.04790773
eigenvalues EBANDS = -2215.22801663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37269450 eV
energy without entropy = -383.42060223 energy(sigma->0) = -383.38866374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2802607E-01 (-0.1026073E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1515101 magnetization
Broyden mixing:
rms(total) = 0.98670E-01 rms(broyden)= 0.98405E-01
rms(prec ) = 0.11223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
2.0325 2.0325 1.0677 1.0677 0.7298 0.7298 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21130.84936586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56441882
PAW double counting = 18999.10169872 -18854.72797906
entropy T*S EENTRO = 0.05297453
eigenvalues EBANDS = -2201.01248694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34466843 eV
energy without entropy = -383.39764296 energy(sigma->0) = -383.36232660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1256305E-01 (-0.2531454E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1520989 magnetization
Broyden mixing:
rms(total) = 0.52897E-01 rms(broyden)= 0.52540E-01
rms(prec ) = 0.67101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
2.2830 2.2830 1.0889 1.0889 0.7395 0.7395 0.6344 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21140.74962511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73636770
PAW double counting = 18992.61496123 -18848.22012375
entropy T*S EENTRO = 0.05435692
eigenvalues EBANDS = -2191.29411373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33210538 eV
energy without entropy = -383.38646230 energy(sigma->0) = -383.35022435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1430311E-01 (-0.1786467E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1482420 magnetization
Broyden mixing:
rms(total) = 0.30424E-01 rms(broyden)= 0.30362E-01
rms(prec ) = 0.40974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
2.5570 2.5570 1.1090 1.1090 0.9176 0.7037 0.7037 0.4452 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21154.09934262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96388761
PAW double counting = 18992.19166828 -18847.77263501
entropy T*S EENTRO = 0.04974936
eigenvalues EBANDS = -2178.17720125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31780227 eV
energy without entropy = -383.36755163 energy(sigma->0) = -383.33438539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2518103E-05 (-0.2560154E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1456639 magnetization
Broyden mixing:
rms(total) = 0.50875E-01 rms(broyden)= 0.50728E-01
rms(prec ) = 0.58752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
2.9032 2.6093 1.1504 1.1504 1.0317 0.8621 0.8621 0.4318 0.4318 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21165.11082959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11917986
PAW double counting = 18978.88642859 -18834.44528168
entropy T*S EENTRO = 0.05144078
eigenvalues EBANDS = -2167.34480908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31779975 eV
energy without entropy = -383.36924053 energy(sigma->0) = -383.33494668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1309745E-02 (-0.1030807E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1453243 magnetization
Broyden mixing:
rms(total) = 0.24393E-01 rms(broyden)= 0.24371E-01
rms(prec ) = 0.30141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
3.3964 2.5300 1.3386 1.3386 0.9227 0.9227 0.9534 0.8778 0.4636 0.4636
0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21174.89773177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23004025
PAW double counting = 18961.43726237 -18816.98283845
entropy T*S EENTRO = 0.04980732
eigenvalues EBANDS = -2157.68172058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31910950 eV
energy without entropy = -383.36891682 energy(sigma->0) = -383.33571194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1206078E-01 (-0.1144581E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1453562 magnetization
Broyden mixing:
rms(total) = 0.18987E-01 rms(broyden)= 0.18856E-01
rms(prec ) = 0.22769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
3.6705 2.5340 1.4647 1.4647 1.0240 1.0240 0.8869 0.8869 0.5599 0.4767
0.4767 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21185.44416282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31365963
PAW double counting = 18943.84760434 -18799.38646645
entropy T*S EENTRO = 0.05159273
eigenvalues EBANDS = -2147.23946908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33117028 eV
energy without entropy = -383.38276301 energy(sigma->0) = -383.34836786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6740250E-02 (-0.2788872E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1454861 magnetization
Broyden mixing:
rms(total) = 0.10910E-01 rms(broyden)= 0.10903E-01
rms(prec ) = 0.13418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
4.0973 2.4303 1.9670 1.1636 1.1636 0.9712 0.9712 0.9233 0.7050 0.7050
0.4786 0.4786 0.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21189.61237587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33622264
PAW double counting = 18936.43902807 -18791.97641777
entropy T*S EENTRO = 0.05054963
eigenvalues EBANDS = -2143.10098860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33791053 eV
energy without entropy = -383.38846016 energy(sigma->0) = -383.35476041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7245953E-02 (-0.9379109E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1448643 magnetization
Broyden mixing:
rms(total) = 0.13057E-01 rms(broyden)= 0.13053E-01
rms(prec ) = 0.14938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
5.0425 2.4640 2.4640 1.2658 1.2658 1.0963 1.0059 1.0059 0.7831 0.7831
0.6350 0.4760 0.4760 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21193.66301325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36473137
PAW double counting = 18939.26924422 -18794.80673278
entropy T*S EENTRO = 0.05061195
eigenvalues EBANDS = -2139.08606937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34515649 eV
energy without entropy = -383.39576844 energy(sigma->0) = -383.36202714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8803842E-02 (-0.1433928E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1443870 magnetization
Broyden mixing:
rms(total) = 0.61443E-02 rms(broyden)= 0.60836E-02
rms(prec ) = 0.74039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
5.7392 2.5239 2.5239 1.5066 1.1639 1.1639 0.9232 0.9232 0.9106 0.8113
0.8113 0.5927 0.4758 0.4758 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21197.55044779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37211678
PAW double counting = 18939.97456888 -18795.51016612
entropy T*S EENTRO = 0.05015779
eigenvalues EBANDS = -2135.21626123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35396033 eV
energy without entropy = -383.40411811 energy(sigma->0) = -383.37067959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3901866E-02 (-0.5098528E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1447917 magnetization
Broyden mixing:
rms(total) = 0.30403E-02 rms(broyden)= 0.30277E-02
rms(prec ) = 0.38482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
6.3338 2.9125 2.4106 1.3596 1.3596 1.2359 1.0591 1.0591 0.9090 0.9090
0.7242 0.7242 0.5889 0.4757 0.4757 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21198.61924218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36879515
PAW double counting = 18939.88498213 -18795.41904441
entropy T*S EENTRO = 0.05055287
eigenvalues EBANDS = -2134.14997712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35786219 eV
energy without entropy = -383.40841506 energy(sigma->0) = -383.37471315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4193990E-02 (-0.2573266E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1446767 magnetization
Broyden mixing:
rms(total) = 0.30813E-02 rms(broyden)= 0.30724E-02
rms(prec ) = 0.36425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
6.7780 3.1236 2.3683 1.5746 1.5746 1.4045 0.9201 0.9201 1.0107 1.0107
0.7810 0.7810 0.7851 0.4759 0.4759 0.3470 0.5985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21199.43058708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36482289
PAW double counting = 18942.15552935 -18797.69015845
entropy T*S EENTRO = 0.05062124
eigenvalues EBANDS = -2133.33835550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36205618 eV
energy without entropy = -383.41267742 energy(sigma->0) = -383.37892993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3215814E-02 (-0.1692743E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1446263 magnetization
Broyden mixing:
rms(total) = 0.17162E-02 rms(broyden)= 0.17094E-02
rms(prec ) = 0.21000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
7.5913 3.9206 2.4279 2.4279 1.3483 1.3483 0.9607 0.9607 1.0556 1.0556
1.0893 0.8629 0.7499 0.7499 0.4759 0.4759 0.3470 0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21199.82058498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35904304
PAW double counting = 18944.86365285 -18800.39791397
entropy T*S EENTRO = 0.05051085
eigenvalues EBANDS = -2132.94605116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36527200 eV
energy without entropy = -383.41578285 energy(sigma->0) = -383.38210895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2894299E-02 (-0.1983630E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1445427 magnetization
Broyden mixing:
rms(total) = 0.84812E-03 rms(broyden)= 0.84699E-03
rms(prec ) = 0.10114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
7.8585 4.2431 2.5318 2.5318 1.4191 1.4191 1.3616 0.9504 0.9504 1.0134
1.0134 0.9270 0.9270 0.7450 0.7450 0.6004 0.4759 0.4759 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21200.14151156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35420021
PAW double counting = 18947.42815273 -18802.96254661
entropy T*S EENTRO = 0.05051629
eigenvalues EBANDS = -2132.62304873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36816630 eV
energy without entropy = -383.41868259 energy(sigma->0) = -383.38500506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6672651E-03 (-0.2772136E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1444438 magnetization
Broyden mixing:
rms(total) = 0.62505E-03 rms(broyden)= 0.62393E-03
rms(prec ) = 0.73978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
8.1273 4.7584 2.6092 2.6092 1.5653 1.5653 1.1785 0.9773 0.9773 1.0130
1.0130 1.0380 1.0380 0.8139 0.7392 0.7392 0.4759 0.4759 0.3470 0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21200.22048400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35447519
PAW double counting = 18946.74998670 -18802.28451997
entropy T*S EENTRO = 0.05047852
eigenvalues EBANDS = -2132.54484137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36883356 eV
energy without entropy = -383.41931208 energy(sigma->0) = -383.38565973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4063552E-03 (-0.1596268E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1444597 magnetization
Broyden mixing:
rms(total) = 0.59392E-03 rms(broyden)= 0.59256E-03
rms(prec ) = 0.68156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6276
8.1936 4.9466 2.6318 2.6318 1.5847 1.5847 1.2458 1.2458 1.2762 0.9561
0.9561 0.9338 0.9338 0.7390 0.7390 0.8687 0.8111 0.4759 0.4759 0.3470
0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21200.22918392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35324534
PAW double counting = 18946.19866443 -18801.73323026
entropy T*S EENTRO = 0.05051018
eigenvalues EBANDS = -2132.53531706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36923992 eV
energy without entropy = -383.41975010 energy(sigma->0) = -383.38607664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1560534E-03 (-0.4490554E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1444674 magnetization
Broyden mixing:
rms(total) = 0.46415E-03 rms(broyden)= 0.46408E-03
rms(prec ) = 0.52248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
8.2728 5.2024 2.6628 2.6628 1.9680 1.9680 1.2064 1.2064 1.0810 1.0810
1.0421 1.0421 0.9427 0.9427 0.8646 0.8646 0.7428 0.7428 0.4759 0.4759
0.3470 0.6022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21200.24716455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35319305
PAW double counting = 18945.74741808 -18801.28195701
entropy T*S EENTRO = 0.05050661
eigenvalues EBANDS = -2132.51746352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36939597 eV
energy without entropy = -383.41990258 energy(sigma->0) = -383.38623151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1309011E-03 (-0.3677367E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1444865 magnetization
Broyden mixing:
rms(total) = 0.31142E-03 rms(broyden)= 0.31116E-03
rms(prec ) = 0.35482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
8.5614 5.7533 3.1819 2.4215 2.2383 2.2383 1.3693 1.3693 1.1539 1.1539
0.9437 0.9437 0.9987 0.9987 0.3470 0.4759 0.4759 0.7413 0.7413 0.9310
0.9310 0.8163 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21200.25583317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35278199
PAW double counting = 18945.48378980 -18801.01829736
entropy T*S EENTRO = 0.05051735
eigenvalues EBANDS = -2132.50855685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36952687 eV
energy without entropy = -383.42004422 energy(sigma->0) = -383.38636599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7858513E-04 (-0.3962077E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1444895 magnetization
Broyden mixing:
rms(total) = 0.22312E-03 rms(broyden)= 0.22144E-03
rms(prec ) = 0.24977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
8.5853 5.9122 3.3115 2.3777 2.3777 2.2655 1.4609 1.4609 1.2491 1.2491
0.9478 0.9478 1.0510 1.0510 0.3470 0.4759 0.4759 0.9658 0.9658 0.7422
0.7422 0.9191 0.7842 0.6025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21200.27376093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35294355
PAW double counting = 18945.47411862 -18801.00858358
entropy T*S EENTRO = 0.05050899
eigenvalues EBANDS = -2132.49090348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36960546 eV
energy without entropy = -383.42011444 energy(sigma->0) = -383.38644178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2978819E-04 (-0.1322782E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1444946 magnetization
Broyden mixing:
rms(total) = 0.14533E-03 rms(broyden)= 0.14530E-03
rms(prec ) = 0.16169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7442
8.6877 6.2505 3.7118 2.4965 2.4509 1.9029 1.9029 1.5523 1.5523 0.9487
0.9487 1.0946 1.0946 0.9934 0.9934 1.0781 0.3470 0.4759 0.4759 0.7417
0.7417 0.8911 0.8911 0.6025 0.7775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21200.28035682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35301257
PAW double counting = 18945.62308985 -18801.15758567
entropy T*S EENTRO = 0.05050730
eigenvalues EBANDS = -2132.48437384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36963524 eV
energy without entropy = -383.42014255 energy(sigma->0) = -383.38647101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1698814E-04 (-0.8126941E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1444867 magnetization
Broyden mixing:
rms(total) = 0.62582E-04 rms(broyden)= 0.62268E-04
rms(prec ) = 0.71859E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7769
8.7214 6.5528 4.0211 2.5121 2.5121 2.2037 2.2037 1.5019 1.5019 1.2508
1.1493 1.1493 0.9485 0.9485 1.0151 1.0151 0.3470 0.4759 0.4759 0.9770
0.9770 0.7419 0.7419 0.6025 0.8655 0.7873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21200.28496583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35307782
PAW double counting = 18945.61604011 -18801.15057652
entropy T*S EENTRO = 0.05050733
eigenvalues EBANDS = -2132.47980652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36965223 eV
energy without entropy = -383.42015956 energy(sigma->0) = -383.38648801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1178432E-04 (-0.5024593E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1444821 magnetization
Broyden mixing:
rms(total) = 0.91580E-04 rms(broyden)= 0.91276E-04
rms(prec ) = 0.10186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7907
8.7735 6.9063 4.4752 2.7364 2.4855 1.9945 1.9945 1.6214 1.6214 1.6740
0.3470 0.4759 0.4759 0.9488 0.9488 1.0820 1.0820 0.9976 0.9976 1.1153
0.7417 0.7417 0.6025 0.9133 0.9133 0.8957 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21200.29117169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35315073
PAW double counting = 18945.64854229 -18801.18309119
entropy T*S EENTRO = 0.05050767
eigenvalues EBANDS = -2132.47367319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36966402 eV
energy without entropy = -383.42017168 energy(sigma->0) = -383.38649991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4600603E-05 (-0.2371631E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1444821 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14842.28436577
-Hartree energ DENC = -21200.29253012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35310840
PAW double counting = 18945.61988960 -18801.15442525
entropy T*S EENTRO = 0.05050702
eigenvalues EBANDS = -2132.47228963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36966862 eV
energy without entropy = -383.42017564 energy(sigma->0) = -383.38650429
--------------------------------------------------------------------------------------------------------
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 -57.5651 2 -57.4071 3 -57.9548 4 -57.6543 5 -57.5427
6 -58.0483 7 -93.0412 8 -93.5046 9 -93.0226 10 -92.7677
11 -92.7617 12 -93.1670 13 -93.5954 14 -93.1309 15 -92.8280
16 -92.7740 17 -79.3495 18 -79.6823 19 -80.4165 20 -80.2283
21 -79.5632 22 -79.8116 23 -80.5203 24 -80.3065 25 -71.9576
26 -72.2186 27 -72.1967 28 -71.9321 29 -72.1546 30 -72.3168
31 -41.6849 32 -41.5906 33 -43.3942 34 -41.2029 35 -41.1593
36 -41.2636 37 -41.7511 38 -41.7861 39 -41.7201 40 -44.7373
41 -44.6710 42 -39.7126 43 -39.7173 44 -39.7061 45 -39.7108
46 -39.7172 47 -39.7923 48 -42.9103 49 -42.9266 50 -42.8414
51 -42.9158 52 -41.8055 53 -41.7193 54 -43.5826 55 -41.4097
56 -41.3828 57 -41.4779 58 -41.8435 59 -41.8693 60 -41.8143
61 -44.8414 62 -44.7583 63 -39.9367 64 -39.8233 65 -39.8504
66 -39.8414 67 -39.7179 68 -39.7958 69 -42.8946 70 -42.8957
71 -43.0292 72 -43.0439
E-fermi : -5.1767 XC(G=0): -1.0255 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0845 2.00000
2 -24.9901 2.00000
3 -24.5361 2.00000
4 -24.4329 2.00000
5 -24.1813 2.00000
6 -24.0421 2.00000
7 -23.6672 2.00000
8 -23.5093 2.00000
9 -20.5313 2.00000
10 -20.5055 2.00000
11 -20.3222 2.00000
12 -20.3152 2.00000
13 -19.5394 2.00000
14 -19.5117 2.00000
15 -17.3340 2.00000
16 -17.2126 2.00000
17 -16.8501 2.00000
18 -16.6841 2.00000
19 -16.4304 2.00000
20 -16.2596 2.00000
21 -13.7293 2.00000
22 -13.5756 2.00000
23 -13.3863 2.00000
24 -13.2035 2.00000
25 -12.7871 2.00000
26 -12.7570 2.00000
27 -12.5790 2.00000
28 -12.4948 2.00000
29 -12.2755 2.00000
30 -12.0927 2.00000
31 -11.7183 2.00000
32 -11.5848 2.00000
33 -11.4356 2.00000
34 -11.3362 2.00000
35 -11.3064 2.00000
36 -11.2748 2.00000
37 -10.5654 2.00000
38 -10.5074 2.00000
39 -10.2837 2.00000
40 -10.1622 2.00000
41 -10.0422 2.00000
42 -9.9102 2.00000
43 -9.8797 2.00000
44 -9.7687 2.00000
45 -9.6615 2.00000
46 -9.6589 2.00000
47 -9.5477 2.00000
48 -9.5240 2.00000
49 -9.4223 2.00000
50 -9.3993 2.00000
51 -9.3116 2.00000
52 -9.2199 2.00000
53 -9.1470 2.00000
54 -9.0723 2.00000
55 -9.0630 2.00000
56 -8.9059 2.00000
57 -8.8348 2.00000
58 -8.6840 2.00000
59 -8.6325 2.00000
60 -8.6188 2.00000
61 -8.4881 2.00000
62 -8.4253 2.00000
63 -8.2070 2.00000
64 -8.1660 2.00000
65 -8.1325 2.00000
66 -8.0499 2.00000
67 -7.9080 2.00000
68 -7.9006 2.00000
69 -7.8681 2.00000
70 -7.7724 2.00000
71 -7.5372 2.00000
72 -7.4586 2.00000
73 -7.4511 2.00000
74 -7.3384 2.00000
75 -7.2037 2.00000
76 -7.1270 2.00000
77 -7.0581 2.00000
78 -7.0166 2.00000
79 -6.8877 2.00000
80 -6.8277 2.00000
81 -6.8002 2.00000
82 -6.7063 2.00000
83 -6.7040 2.00000
84 -6.5368 2.00000
85 -6.1063 2.00000
86 -6.0485 2.00000
87 -5.9189 2.00000
88 -5.8631 2.00001
89 -5.3959 2.06486
90 -5.3778 2.05139
91 -5.3410 1.99056
92 -5.3095 1.89317
93 -0.8356 -0.00000
94 -0.7531 -0.00000
95 -0.3841 -0.00000
96 -0.2946 -0.00000
97 -0.1935 -0.00000
98 -0.1085 -0.00000
99 -0.0361 -0.00000
100 0.0065 -0.00000
101 0.1586 0.00000
102 0.2563 0.00000
103 0.2764 0.00000
104 0.3438 0.00000
105 0.3899 0.00000
106 0.4095 0.00000
107 0.5227 0.00000
108 0.5509 0.00000
109 0.5713 0.00000
110 0.6210 0.00000
111 0.6586 0.00000
112 0.6771 0.00000
113 0.6911 0.00000
114 0.7121 0.00000
115 0.7591 0.00000
116 0.7945 0.00000
117 0.8094 0.00000
118 0.8258 0.00000
119 0.8490 0.00000
120 0.8690 0.00000
121 0.9143 0.00000
122 0.9243 0.00000
123 0.9557 0.00000
124 1.0581 0.00000
125 1.0807 0.00000
126 1.0840 0.00000
127 1.1029 0.00000
128 1.1351 0.00000
129 1.1639 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.101 0.202 -0.040 0.015 0.031 -0.007
-3.069 1.328 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 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 4906.30776 4303.36239 5632.60140 678.26656 -464.57467 1291.26091
Hartree 6872.86741 6436.14863 7891.27363 582.97916 -394.40335 1246.35305
E(xc) -723.87073 -724.24738 -724.02624 0.23548 -0.29310 -0.04226
Local -13769.38759-12729.05357-15492.55711 -1254.88634 837.87714 -2540.62100
n-local -65.32492 -62.32723 -64.30422 -0.19755 -0.12959 -1.74087
augment 10.89929 10.16365 10.05022 -0.33975 1.43234 -0.01191
Kinetic 2746.78054 2742.16538 2722.88058 -5.03395 20.19338 5.88313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9654926 -11.0253898 -11.3189871 1.0236153 0.1021472 1.0810563
in kB -1.5960343 -1.9627366 -2.0150027 0.1822237 0.0181842 0.1924493
external PRESSURE = -1.8579246 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.310E+02 -.107E+03 -.999E+02 0.296E+02 0.103E+03 -.119E+01 0.137E+01 0.328E+01 0.482E-04 -.249E-04 0.392E-04
0.600E+02 0.183E+03 0.278E+02 -.597E+02 -.180E+03 -.275E+02 -.321E+00 -.303E+01 -.284E+00 0.651E-04 0.232E-04 0.486E-04
0.156E+03 0.112E+03 0.251E+02 -.154E+03 -.109E+03 -.249E+02 -.166E+01 -.259E+01 -.240E+00 0.416E-04 0.344E-04 0.171E-04
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0.617E+02 -.683E+02 -.106E+03 -.589E+02 0.680E+02 0.105E+03 -.286E+01 0.401E+00 0.952E+00 -.121E-03 0.357E-04 -.396E-04
0.515E+02 -.152E+03 -.628E+02 -.493E+02 0.151E+03 0.615E+02 -.216E+01 0.166E+01 0.123E+01 -.123E-04 -.107E-03 0.403E-04
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0.483E+02 0.105E+03 0.901E+02 -.502E+02 -.105E+03 -.917E+02 0.192E+01 0.489E+00 0.175E+01 -.385E-03 0.263E-03 0.239E-04
0.688E+02 0.115E+03 -.104E+03 -.702E+02 -.115E+03 0.106E+03 0.139E+01 0.174E+00 -.185E+01 0.276E-04 0.940E-04 0.425E-03
-.811E+02 -.638E+02 0.263E+03 0.117E+03 0.608E+02 -.273E+03 -.359E+02 0.296E+01 0.105E+02 0.812E-04 -.525E-04 0.976E-04
0.822E+02 -.568E+02 -.104E+03 -.891E+02 0.540E+02 0.122E+03 0.688E+01 0.277E+01 -.177E+02 0.146E-03 -.571E-04 0.154E-03
0.680E+02 -.112E+03 0.243E+03 -.342E+02 0.104E+03 -.241E+03 -.338E+02 0.851E+01 -.176E+01 0.429E-04 -.103E-03 0.510E-04
0.237E+03 -.228E+03 -.521E+02 -.222E+03 0.261E+03 0.436E+02 -.158E+02 -.332E+02 0.853E+01 0.535E-04 -.129E-03 0.953E-04
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0.345E+01 0.535E+02 -.992E+01 -.372E+01 -.551E+02 0.106E+02 0.283E+00 0.156E+01 -.740E+00 0.284E-04 0.136E-03 0.591E-04
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-.740E+02 0.810E+02 -.213E+03 0.609E+02 -.862E+02 0.219E+03 0.131E+02 0.523E+01 -.557E+01 -.376E-04 0.535E-04 0.201E-03
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0.446E+02 0.278E+02 -.719E+02 -.463E+02 -.305E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 0.730E-05 -.114E-06 0.133E-04
0.984E+01 -.738E+02 -.427E+02 -.870E+01 0.787E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.119E-04 -.957E-05 0.137E-04
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0.273E+02 0.633E+02 -.495E+02 -.280E+02 -.656E+02 0.543E+02 0.721E+00 0.230E+01 -.481E+01 0.197E-04 0.786E-05 0.434E-05
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0.500E+02 0.583E+02 0.412E+02 -.539E+02 -.600E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.145E-04 0.174E-05 0.799E-05
0.723E+02 0.143E+02 0.469E+02 -.762E+02 -.137E+02 -.505E+02 0.388E+01 -.556E+00 0.367E+01 0.681E-05 0.425E-05 -.468E-06
0.571E+02 0.405E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.647E-05 0.853E-05 0.120E-04
0.352E+01 0.677E+02 0.277E+02 -.276E+00 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.174E+01 0.104E-04 0.631E-05 0.167E-05
0.649E+02 -.599E+02 0.934E+02 -.695E+02 0.639E+02 -.990E+02 0.459E+01 -.398E+01 0.566E+01 0.108E-04 -.168E-04 0.331E-05
0.114E+03 0.356E+00 -.450E+02 -.121E+03 -.223E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.293E-04 -.237E-04 0.343E-04
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0.978E+01 -.629E+02 -.276E+02 -.983E+01 0.653E+02 0.295E+02 0.491E-01 -.244E+01 -.189E+01 0.193E-04 -.316E-04 -.123E-05
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-.473E+01 0.240E+02 0.575E+02 0.484E+01 -.248E+02 -.604E+02 -.170E+00 0.760E+00 0.295E+01 -.199E-04 0.456E-04 0.378E-04
0.273E+02 0.603E+02 -.190E+01 -.293E+02 -.623E+02 0.649E+00 0.194E+01 0.205E+01 0.127E+01 0.833E-05 0.297E-04 0.585E-05
-.150E+02 0.442E+02 -.327E+02 0.175E+02 -.456E+02 0.339E+02 -.248E+01 0.144E+01 -.122E+01 -.339E-04 0.347E-04 -.218E-04
0.869E+02 -.192E+02 -.263E+02 -.936E+02 0.215E+02 0.251E+02 0.673E+01 -.225E+01 0.116E+01 0.830E-04 -.215E-04 0.202E-05
-.178E+02 -.434E+02 -.791E+02 0.212E+02 0.476E+02 0.838E+02 -.339E+01 -.422E+01 -.470E+01 -.390E-04 -.397E-04 -.691E-04
-.416E+02 -.348E+02 0.676E+02 0.469E+02 0.366E+02 -.720E+02 -.535E+01 -.178E+01 0.440E+01 -.156E-03 -.281E-04 0.910E-04
0.711E+01 -.548E+02 -.603E+02 -.631E+01 0.580E+02 0.666E+02 -.852E+00 -.308E+01 -.642E+01 -.556E-04 -.668E-04 -.149E-03
-.211E+02 -.108E+02 -.861E+02 0.205E+02 0.109E+02 0.913E+02 0.688E+00 -.539E-01 -.522E+01 -.132E-04 0.722E-05 0.762E-05
-.953E+02 0.159E+02 -.764E+01 0.100E+03 -.177E+02 0.683E+01 -.492E+01 0.184E+01 0.850E+00 -.791E-05 0.458E-05 -.414E-05
-.381E+02 -.625E+02 0.765E+02 0.411E+02 0.693E+02 -.795E+02 -.306E+01 -.677E+01 0.301E+01 -.155E-04 -.857E-05 -.552E-05
0.117E+02 -.645E+01 -.839E+02 -.118E+02 0.558E+01 0.892E+02 0.103E+00 0.914E+00 -.531E+01 -.212E-04 0.137E-04 -.863E-05
0.333E+02 0.264E+02 0.142E+01 -.363E+02 -.303E+02 -.365E+01 0.292E+01 0.396E+01 0.237E+01 -.512E-04 0.313E-04 -.195E-04
0.389E+02 -.675E+02 -.104E+02 -.411E+02 0.720E+02 0.944E+01 0.226E+01 -.464E+01 0.977E+00 -.238E-04 -.195E-04 -.617E-05
0.106E+02 -.825E+02 0.140E+02 -.108E+02 0.874E+02 -.162E+02 0.168E+00 -.493E+01 0.213E+01 -.513E-05 -.296E-04 0.101E-04
0.358E+01 -.362E+02 -.736E+02 -.334E+01 0.367E+02 0.789E+02 -.231E+00 -.563E+00 -.532E+01 -.590E-05 -.204E-04 0.240E-04
0.615E+02 -.160E+02 -.308E+00 -.662E+02 0.137E+02 -.795E+00 0.475E+01 0.231E+01 0.110E+01 -.108E-04 -.269E-04 0.628E-05
-.357E+02 -.894E+02 0.871E+02 0.377E+02 0.957E+02 -.921E+02 -.200E+01 -.629E+01 0.504E+01 0.430E-05 0.399E-05 -.301E-04
-.378E+02 -.905E+02 -.713E+02 0.382E+02 0.966E+02 0.771E+02 -.330E+00 -.605E+01 -.572E+01 -.120E-04 -.291E-04 0.954E-05
-.479E+02 0.153E+02 0.518E+02 0.486E+02 -.154E+02 -.548E+02 -.725E+00 0.143E+00 0.299E+01 0.354E-04 0.554E-04 -.160E-04
-.726E+02 0.259E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.243E+01 0.822E+00 -.171E+01 0.311E-04 0.193E-04 0.313E-04
0.361E+02 0.459E+02 0.540E+00 -.387E+02 -.472E+02 0.454E+00 0.263E+01 0.134E+01 -.994E+00 -.104E-03 0.109E-04 0.299E-04
0.546E+01 0.246E+01 0.537E+02 -.600E+01 -.658E+00 -.562E+02 0.539E+00 -.180E+01 0.249E+01 -.578E-04 0.782E-04 -.341E-04
0.339E+02 -.138E+01 -.301E+02 -.362E+02 0.339E+01 0.303E+02 0.232E+01 -.202E+01 -.215E+00 -.217E-04 0.276E-04 0.297E-04
0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.615E+02 0.260E+02 0.110E+01 0.287E+01 -.399E+00 -.124E-04 0.996E-05 0.426E-04
-.294E+02 -.574E+02 -.562E+02 0.307E+02 0.642E+02 0.579E+02 -.128E+01 -.683E+01 -.170E+01 -.294E-04 -.112E-03 -.150E-04
-.767E+02 0.577E+02 -.455E+02 0.823E+02 -.618E+02 0.470E+02 -.562E+01 0.413E+01 -.150E+01 -.102E-03 0.860E-04 -.118E-04
-.712E+02 0.120E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.516E+01 -.155E+01 0.477E+01 0.167E-03 0.603E-04 -.129E-03
-.359E+02 0.837E+02 -.328E+02 0.378E+02 -.891E+02 0.371E+02 -.195E+01 0.539E+01 -.431E+01 0.658E-04 -.146E-03 0.140E-03
-----------------------------------------------------------------------------------------------
0.369E+02 -.569E+02 -.324E+02 0.249E-12 -.242E-12 -.448E-12 -.369E+02 0.568E+02 0.324E+02 -.727E-03 0.120E-02 0.194E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.47178 10.53511 4.90420 -0.015154 0.001127 -0.009311
8.03081 7.93103 4.17450 0.000922 -0.006185 0.001255
4.12377 9.11032 3.42325 0.003735 0.003300 -0.001145
19.36485 12.79134 7.28452 0.033173 -0.031799 0.011327
16.50710 11.63880 7.37241 0.000326 0.050160 -0.024595
17.83635 15.52290 7.28151 0.005729 -0.007790 -0.002374
8.08852 9.79466 4.27674 -0.021827 -0.001216 -0.002869
5.07101 10.70436 3.69050 -0.015231 0.002680 -0.008701
10.82856 10.78269 5.41718 0.008542 -0.015372 0.004907
13.47704 9.48162 5.39533 -0.059897 -0.054056 -0.114936
11.25837 8.43265 7.29056 0.018755 0.037808 -0.007162
18.18915 11.51566 6.58651 -0.055439 -0.048327 -0.005450
19.26738 14.51899 6.60928 0.031529 -0.023873 -0.003337
19.06144 8.44731 6.51094 0.028952 0.050350 0.081388
17.11271 6.42204 5.45487 0.041988 0.045088 0.081799
16.95689 7.34063 8.38012 0.031891 0.039373 0.100469
8.46566 10.45178 2.80749 -0.007828 -0.008134 -0.015588
9.28354 10.20580 5.34122 0.000160 0.026751 0.018809
5.80564 11.22556 2.27771 -0.006577 0.008298 -0.003529
4.00884 11.92437 4.09688 -0.013285 -0.006591 0.009225
18.06304 11.67606 4.94034 -0.009510 0.015482 0.070850
18.75480 10.00801 6.92894 0.067194 0.016379 -0.002291
19.14195 14.29614 4.95290 0.011277 0.012798 0.006997
20.69274 15.34673 6.84618 0.020248 0.043165 -0.025653
11.85954 9.51354 6.04264 0.014030 0.014497 -0.056721
10.38632 9.19284 8.57170 0.020306 -0.013877 -0.022024
14.04872 11.11423 5.42533 -0.068229 -0.112037 -0.006406
17.69953 7.40970 6.78837 -0.019012 -0.068623 -0.162357
18.01854 7.71736 9.68121 0.048951 0.008094 0.033605
18.16160 5.16770 4.89312 -0.014287 0.016573 0.009904
6.12288 9.96353 5.78150 0.002819 0.000700 0.000990
6.70710 11.55210 5.26582 0.003981 -0.002248 -0.003522
7.70142 10.85976 2.34857 0.002931 -0.003834 -0.002846
7.87532 7.47042 5.16173 -0.000764 0.001422 -0.001915
8.98216 7.55009 3.77258 -0.003329 -0.001885 0.002778
7.22718 7.59097 3.50348 0.000366 -0.005909 0.000850
3.32783 9.23530 2.67298 0.003030 0.000902 -0.000371
3.65740 8.75701 4.35669 0.000846 0.002788 -0.004398
4.79487 8.31291 3.06965 -0.005680 -0.000934 -0.001464
5.24918 11.68446 1.62853 0.001469 -0.001586 0.005980
3.15713 11.67679 4.48763 0.010640 -0.007237 -0.001814
11.32277 11.17965 4.06986 -0.031327 -0.004472 0.004069
10.80029 11.95826 6.33755 -0.000955 -0.019134 -0.014034
14.22858 8.46415 6.20729 -0.002851 0.086910 -0.059343
13.56048 9.10436 3.94719 -0.061668 -0.056519 0.081512
10.31758 7.45102 6.68341 -0.029189 -0.035385 0.015482
12.44940 7.75242 7.87419 -0.020140 0.003370 0.000203
9.43906 9.52379 8.40204 0.001641 0.004220 0.010248
10.86807 9.80378 9.22830 -0.016920 -0.007119 -0.011930
14.82323 11.36027 4.80825 -0.025348 0.051711 0.000216
14.18229 11.54236 6.34061 -0.052339 0.078262 -0.124753
19.21466 12.81128 8.37749 0.080898 0.025567 0.008293
20.38521 12.41678 7.10001 0.089569 0.061567 0.036107
18.44395 12.51221 4.59640 -0.027925 -0.011377 0.018424
16.49813 11.45899 8.45719 0.094287 0.045305 -0.007817
15.91464 10.84637 6.89453 -0.078154 0.028474 0.140857
16.03257 12.61588 7.16338 0.048092 -0.168795 0.065021
17.81390 16.53146 6.84116 -0.000412 0.007929 -0.006412
17.89872 15.63411 8.37552 0.006777 -0.001407 0.000502
16.87313 15.04163 7.05526 0.001331 -0.004716 -0.004813
19.37618 15.04612 4.38380 0.002179 0.004745 -0.016881
20.70218 16.04491 7.51710 0.008272 0.037552 0.022593
19.40503 8.35185 5.06100 0.003679 -0.020959 -0.032688
20.23790 8.04536 7.33566 -0.001748 -0.023294 -0.018757
15.86076 5.78479 5.95048 -0.012284 -0.009114 0.000102
16.86836 7.28202 4.26397 -0.001920 0.007348 -0.009207
15.84380 8.32941 8.48355 -0.004710 -0.006051 -0.000940
16.44325 5.95286 8.55833 -0.006330 -0.023607 -0.004022
18.21020 8.69063 9.91163 -0.005989 -0.079244 -0.016049
18.82808 7.13309 9.88400 -0.054800 0.058241 -0.013327
18.90085 5.39090 4.23113 0.004818 0.001321 -0.011519
18.44843 4.41208 5.51125 -0.004272 -0.007550 -0.001492
-----------------------------------------------------------------------------------
total drift: -0.019452 -0.034303 -0.014707
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3696686169 eV
energy without entropy= -383.4201756379 energy(sigma->0) = -383.38650429
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.499 0.013 2.184
5 0.673 1.509 0.017 2.200
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.318 1.948
9 0.678 0.960 0.265 1.903
10 0.680 0.983 0.237 1.899
11 0.679 0.981 0.235 1.895
12 0.667 0.966 0.339 1.971
13 0.672 0.961 0.319 1.952
14 0.674 0.966 0.275 1.915
15 0.679 0.979 0.234 1.893
16 0.680 0.981 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.979 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.970 2.227 0.014 3.211
28 0.975 2.195 0.006 3.175
29 0.961 2.239 0.014 3.214
30 0.964 2.233 0.014 3.211
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 0.164
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 0.153
44 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.151
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 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 721.403
User time (sec): 650.635
System time (sec): 70.767
Elapsed time (sec): 724.027
Maximum memory used (kb): 1302840.
Average memory used (kb): N/A
Minor page faults: 385074
Major page faults: 0
Voluntary context switches: 12860