iterations/neb0_image05_iter46_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 07:48:22
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 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.266 0.396 0.276- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.136 0.456 0.226- 37 1.10 39 1.10 38 1.10 8 1.88
4 0.652 0.641 0.488- 53 1.10 52 1.11 12 1.85 13 1.86
5 0.558 0.582 0.510- 55 1.10 56 1.11 57 1.12 12 1.84
6 0.596 0.776 0.488- 58 1.10 59 1.10 60 1.10 13 1.88
7 0.268 0.490 0.283- 18 1.64 17 1.66 2 1.87 1 1.89
8 0.168 0.535 0.243- 20 1.66 19 1.67 1 1.86 3 1.88
9 0.359 0.540 0.359- 42 1.48 43 1.49 18 1.67 25 1.75
10 0.444 0.473 0.347- 45 1.50 44 1.53 25 1.73 27 1.79
11 0.373 0.422 0.484- 47 1.50 46 1.50 26 1.73 25 1.76
12 0.611 0.578 0.448- 22 1.66 21 1.67 5 1.84 4 1.85
13 0.645 0.727 0.443- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.637 0.422 0.437- 63 1.50 64 1.51 22 1.64 28 1.73
15 0.572 0.320 0.366- 65 1.49 66 1.51 30 1.68 28 1.80
16 0.565 0.366 0.557- 67 1.47 68 1.47 28 1.71 29 1.89
17 0.280 0.521 0.183- 33 0.97 7 1.66
18 0.307 0.511 0.354- 7 1.64 9 1.67
19 0.192 0.562 0.149- 40 0.98 8 1.67
20 0.132 0.595 0.272- 41 0.98 8 1.66
21 0.600 0.585 0.339- 54 0.99 12 1.67
22 0.629 0.500 0.465- 14 1.64 12 1.66
23 0.640 0.715 0.332- 61 0.97 13 1.68
24 0.692 0.770 0.458- 62 0.95 13 1.67
25 0.392 0.475 0.398- 10 1.73 9 1.75 11 1.76
26 0.344 0.459 0.569- 48 1.01 49 1.03 11 1.73
27 0.456 0.560 0.337- 50 1.04 51 1.06 10 1.79
28 0.592 0.371 0.457- 16 1.71 14 1.73 15 1.80
29 0.605 0.387 0.651- 70 0.91 69 0.95 16 1.89
30 0.605 0.259 0.327- 71 1.03 72 1.07 15 1.68
31 0.203 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.256 0.543 0.153- 17 0.97
34 0.261 0.373 0.342- 2 1.10
35 0.298 0.377 0.249- 2 1.10
36 0.239 0.380 0.231- 2 1.10
37 0.110 0.462 0.176- 3 1.10
38 0.120 0.438 0.288- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.173 0.585 0.106- 19 0.98
41 0.104 0.582 0.298- 20 0.98
42 0.375 0.559 0.269- 9 1.48
43 0.358 0.598 0.421- 9 1.49
44 0.473 0.428 0.407- 10 1.53
45 0.448 0.446 0.254- 10 1.50
46 0.342 0.371 0.444- 11 1.50
47 0.413 0.388 0.522- 11 1.50
48 0.313 0.476 0.558- 26 1.01
49 0.360 0.491 0.613- 26 1.03
50 0.489 0.563 0.312- 27 1.04
51 0.454 0.581 0.401- 27 1.06
52 0.644 0.641 0.560- 4 1.11
53 0.686 0.624 0.477- 4 1.10
54 0.615 0.624 0.310- 21 0.99
55 0.559 0.580 0.583- 5 1.10
56 0.544 0.535 0.481- 5 1.11
57 0.539 0.627 0.488- 5 1.12
58 0.596 0.827 0.458- 6 1.10
59 0.598 0.782 0.561- 6 1.10
60 0.564 0.752 0.473- 6 1.10
61 0.648 0.752 0.293- 23 0.97
62 0.692 0.803 0.503- 24 0.95
63 0.649 0.418 0.340- 14 1.50
64 0.677 0.402 0.492- 14 1.51
65 0.530 0.289 0.400- 15 1.49
66 0.564 0.364 0.287- 15 1.51
67 0.530 0.415 0.570- 16 1.47
68 0.550 0.297 0.573- 16 1.47
69 0.608 0.433 0.663- 29 0.95
70 0.628 0.357 0.661- 29 0.91
71 0.631 0.269 0.284- 30 1.03
72 0.616 0.219 0.369- 30 1.07
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)
0.214251000 0.527161840 0.323598600
0.265930890 0.396221920 0.276287070
0.136027620 0.455531470 0.225501590
0.651581480 0.640936600 0.488074620
0.558348340 0.582086850 0.509753570
0.596419240 0.776159790 0.487909210
0.268069240 0.489516800 0.282508130
0.167602520 0.535409230 0.243039350
0.358998510 0.539750470 0.358855120
0.444163040 0.473186870 0.347211650
0.373264830 0.421503030 0.483884750
0.611213840 0.577706020 0.447880700
0.644804540 0.727057330 0.442507540
0.637169790 0.421978170 0.437005190
0.572318650 0.319946570 0.365964620
0.565379500 0.365958790 0.557353530
0.280364910 0.520561400 0.182725370
0.306783040 0.511341210 0.353851660
0.191638730 0.561952130 0.149219220
0.132159690 0.595442940 0.272172740
0.600306500 0.585273120 0.339056650
0.629339710 0.500413960 0.465034370
0.639651270 0.714964100 0.332214160
0.692097650 0.769569760 0.457645960
0.392489430 0.474582630 0.398292890
0.344078930 0.459427520 0.569354900
0.456179750 0.560336210 0.336862580
0.591792220 0.370959970 0.456519700
0.605402230 0.386585340 0.650729020
0.605446830 0.258970630 0.327117330
0.202673420 0.498812720 0.382253360
0.222373970 0.577961470 0.347365770
0.255660820 0.542948010 0.153323820
0.260558840 0.372852890 0.341801240
0.297611170 0.377109310 0.249340470
0.239171570 0.380002960 0.231108370
0.109512950 0.462352080 0.175633350
0.120301510 0.438413070 0.287890550
0.157985990 0.415023600 0.202070300
0.172535930 0.585110790 0.105915870
0.103570250 0.582422700 0.297815460
0.375128690 0.559286360 0.269158290
0.358380660 0.598241910 0.420852250
0.472792330 0.428284350 0.406811760
0.447873150 0.446120190 0.254116780
0.341782440 0.371435390 0.443672270
0.413482210 0.387712830 0.522026460
0.312965630 0.476368180 0.557535100
0.360198150 0.491090310 0.612749390
0.488678190 0.563056850 0.312101200
0.453882200 0.581172070 0.401491630
0.644174780 0.641019990 0.560444330
0.686170210 0.624476830 0.476616960
0.614834800 0.624227350 0.310227840
0.559169240 0.579887660 0.583056840
0.544281090 0.535473900 0.480736290
0.539052760 0.627090360 0.488093170
0.595507480 0.826626930 0.458441900
0.598439940 0.781996270 0.560874290
0.564175950 0.752158190 0.472971930
0.647547130 0.751788900 0.293483090
0.692086070 0.802680450 0.503104740
0.648510070 0.417641740 0.340125300
0.676875980 0.402082700 0.492438930
0.530175080 0.289372290 0.400090870
0.563853440 0.364471430 0.286685720
0.529614400 0.415050250 0.570014760
0.550046390 0.296943290 0.573061910
0.607694580 0.433212130 0.662931040
0.628006030 0.357238480 0.661074410
0.631144960 0.269004970 0.283593220
0.615923430 0.218588120 0.368575120
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)
0.21425100 0.52716184 0.32359860
0.26593089 0.39622192 0.27628707
0.13602762 0.45553147 0.22550159
0.65158148 0.64093660 0.48807462
0.55834834 0.58208685 0.50975357
0.59641924 0.77615979 0.48790921
0.26806924 0.48951680 0.28250813
0.16760252 0.53540923 0.24303935
0.35899851 0.53975047 0.35885512
0.44416304 0.47318687 0.34721165
0.37326483 0.42150303 0.48388475
0.61121384 0.57770602 0.44788070
0.64480454 0.72705733 0.44250754
0.63716979 0.42197817 0.43700519
0.57231865 0.31994657 0.36596462
0.56537950 0.36595879 0.55735353
0.28036491 0.52056140 0.18272537
0.30678304 0.51134121 0.35385166
0.19163873 0.56195213 0.14921922
0.13215969 0.59544294 0.27217274
0.60030650 0.58527312 0.33905665
0.62933971 0.50041396 0.46503437
0.63965127 0.71496410 0.33221416
0.69209765 0.76956976 0.45764596
0.39248943 0.47458263 0.39829289
0.34407893 0.45942752 0.56935490
0.45617975 0.56033621 0.33686258
0.59179222 0.37095997 0.45651970
0.60540223 0.38658534 0.65072902
0.60544683 0.25897063 0.32711733
0.20267342 0.49881272 0.38225336
0.22237397 0.57796147 0.34736577
0.25566082 0.54294801 0.15332382
0.26055884 0.37285289 0.34180124
0.29761117 0.37710931 0.24934047
0.23917157 0.38000296 0.23110837
0.10951295 0.46235208 0.17563335
0.12030151 0.43841307 0.28789055
0.15798599 0.41502360 0.20207030
0.17253593 0.58511079 0.10591587
0.10357025 0.58242270 0.29781546
0.37512869 0.55928636 0.26915829
0.35838066 0.59824191 0.42085225
0.47279233 0.42828435 0.40681176
0.44787315 0.44612019 0.25411678
0.34178244 0.37143539 0.44367227
0.41348221 0.38771283 0.52202646
0.31296563 0.47636818 0.55753510
0.36019815 0.49109031 0.61274939
0.48867819 0.56305685 0.31210120
0.45388220 0.58117207 0.40149163
0.64417478 0.64101999 0.56044433
0.68617021 0.62447683 0.47661696
0.61483480 0.62422735 0.31022784
0.55916924 0.57988766 0.58305684
0.54428109 0.53547390 0.48073629
0.53905276 0.62709036 0.48809317
0.59550748 0.82662693 0.45844190
0.59843994 0.78199627 0.56087429
0.56417595 0.75215819 0.47297193
0.64754713 0.75178890 0.29348309
0.69208607 0.80268045 0.50310474
0.64851007 0.41764174 0.34012530
0.67687598 0.40208270 0.49243893
0.53017508 0.28937229 0.40009087
0.56385344 0.36447143 0.28668572
0.52961440 0.41505025 0.57001476
0.55004639 0.29694329 0.57306191
0.60769458 0.43321213 0.66293104
0.62800603 0.35723848 0.66107441
0.63114496 0.26900497 0.28359322
0.61592343 0.21858812 0.36857512
position of ions in cartesian coordinates (Angst):
6.42753000 10.54323680 4.85397900
7.97792670 7.92443840 4.14430605
4.08082860 9.11062940 3.38252385
19.54744440 12.81873200 7.32111930
16.75045020 11.64173700 7.64630355
17.89257720 15.52319580 7.31863815
8.04207720 9.79033600 4.23762195
5.02807560 10.70818460 3.64559025
10.76995530 10.79500940 5.38282680
13.32489120 9.46373740 5.20817475
11.19794490 8.43006060 7.25827125
18.33641520 11.55412040 6.71821050
19.34413620 14.54114660 6.63761310
19.11509370 8.43956340 6.55507785
17.16955950 6.39893140 5.48946930
16.96138500 7.31917580 8.36030295
8.41094730 10.41122800 2.74088055
9.20349120 10.22682420 5.30777490
5.74916190 11.23904260 2.23828830
3.96479070 11.90885880 4.08259110
18.00919500 11.70546240 5.08584975
18.88019130 10.00827920 6.97551555
19.18953810 14.29928200 4.98321240
20.76292950 15.39139520 6.86468940
11.77468290 9.49165260 5.97439335
10.32236790 9.18855040 8.54032350
13.68539250 11.20672420 5.05293870
17.75376660 7.41919940 6.84779550
18.16206690 7.73170680 9.76093530
18.16340490 5.17941260 4.90675995
6.08020260 9.97625440 5.73380040
6.67121910 11.55922940 5.21048655
7.66982460 10.85896020 2.29985730
7.81676520 7.45705780 5.12701860
8.92833510 7.54218620 3.74010705
7.17514710 7.60005920 3.46662555
3.28538850 9.24704160 2.63450025
3.60904530 8.76826140 4.31835825
4.73957970 8.30047200 3.03105450
5.17607790 11.70221580 1.58873805
3.10710750 11.64845400 4.46723190
11.25386070 11.18572720 4.03737435
10.75141980 11.96483820 6.31278375
14.18376990 8.56568700 6.10217640
13.43619450 8.92240380 3.81175170
10.25347320 7.42870780 6.65508405
12.40446630 7.75425660 7.83039690
9.38896890 9.52736360 8.36302650
10.80594450 9.82180620 9.19124085
14.66034570 11.26113700 4.68151800
13.61646600 11.62344140 6.02237445
19.32524340 12.82039980 8.40666495
20.58510630 12.48953660 7.14925440
18.44504400 12.48454700 4.65341760
16.77507720 11.59775320 8.74585260
16.32843270 10.70947800 7.21104435
16.17158280 12.54180720 7.32139755
17.86522440 16.53253860 6.87662850
17.95319820 15.63992540 8.41311435
16.92527850 15.04316380 7.09457895
19.42641390 15.03577800 4.40224635
20.76258210 16.05360900 7.54657110
19.45530210 8.35283480 5.10187950
20.30627940 8.04165400 7.38658395
15.90525240 5.78744580 6.00136305
16.91560320 7.28942860 4.30028580
15.88843200 8.30100500 8.55022140
16.50139170 5.93886580 8.59592865
18.23083740 8.66424260 9.94396560
18.84018090 7.14476960 9.91611615
18.93434880 5.38009940 4.25389830
18.47770290 4.37176240 5.52862680
--------------------------------------------------------------------------------------------------------
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 562997. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7965. 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 2377
Maximum index for augmentation-charges 1420 (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) : 0.1446953E+04 (-0.4420538E+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 = 14557.35639528
-Hartree energ DENC = -20076.78909982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77978637
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02812603
eigenvalues EBANDS = -1103.27204743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.95311260 eV
energy without entropy = 1446.92498657 energy(sigma->0) = 1446.94373726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215342E+04 (-0.1139310E+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 = 14557.35639528
-Hartree energ DENC = -20076.78909982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77978637
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05899848
eigenvalues EBANDS = -2318.64511982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.61091267 eV
energy without entropy = 231.55191419 energy(sigma->0) = 231.59124651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5956424E+03 (-0.5923338E+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 = 14557.35639528
-Hartree energ DENC = -20076.78909982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77978637
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02943000
eigenvalues EBANDS = -2914.25792536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.03146135 eV
energy without entropy = -364.06089135 energy(sigma->0) = -364.04127135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6807630E+02 (-0.6784398E+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 = 14557.35639528
-Hartree energ DENC = -20076.78909982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77978637
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02658873
eigenvalues EBANDS = -2982.33137922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.10775648 eV
energy without entropy = -432.13434521 energy(sigma->0) = -432.11661939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1541476E+01 (-0.1539091E+01)
number of electron 184.0000103 magnetization
augmentation part 8.2911216 magnetization
Broyden mixing:
rms(total) = 0.42627E+01 rms(broyden)= 0.42602E+01
rms(prec ) = 0.44238E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20076.78909982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77978637
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02716795
eigenvalues EBANDS = -2983.87343490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.64923294 eV
energy without entropy = -433.67640090 energy(sigma->0) = -433.65828893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4608366E+02 (-0.1508938E+02)
number of electron 184.0000088 magnetization
augmentation part 6.3669816 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
1.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20505.54946003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12787138
PAW double counting = 10083.36232389 -9937.86011225
entropy T*S EENTRO = 0.01176922
eigenvalues EBANDS = -2529.25606643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.56557335 eV
energy without entropy = -387.57734257 energy(sigma->0) = -387.56949642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3393287E+01 (-0.1242096E+01)
number of electron 184.0000087 magnetization
augmentation part 6.0860055 magnetization
Broyden mixing:
rms(total) = 0.10428E+01 rms(broyden)= 0.10425E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
1.2842 1.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20644.25180728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.11226057
PAW double counting = 14890.76365832 -14745.94493210
entropy T*S EENTRO = 0.01162259
eigenvalues EBANDS = -2394.46118945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17228648 eV
energy without entropy = -384.18390907 energy(sigma->0) = -384.17616068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1462775E+01 (-0.1741308E+00)
number of electron 184.0000087 magnetization
augmentation part 6.1768868 magnetization
Broyden mixing:
rms(total) = 0.41878E+00 rms(broyden)= 0.41875E+00
rms(prec ) = 0.43735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
2.3212 1.0821 1.0821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20718.82269377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.14640436
PAW double counting = 17110.71174677 -16966.11428459
entropy T*S EENTRO = 0.01167396
eigenvalues EBANDS = -2322.24045918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70951157 eV
energy without entropy = -382.72118553 energy(sigma->0) = -382.71340289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5680427E+00 (-0.5802525E-01)
number of electron 184.0000087 magnetization
augmentation part 6.1464715 magnetization
Broyden mixing:
rms(total) = 0.86032E-01 rms(broyden)= 0.85977E-01
rms(prec ) = 0.10649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
2.2680 1.0565 1.0565 1.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20805.45715920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46972604
PAW double counting = 18812.59605072 -18668.30773070
entropy T*S EENTRO = 0.01167768
eigenvalues EBANDS = -2239.05213433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14146892 eV
energy without entropy = -382.15314660 energy(sigma->0) = -382.14536148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5198568E-01 (-0.9953531E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1351964 magnetization
Broyden mixing:
rms(total) = 0.61979E-01 rms(broyden)= 0.61963E-01
rms(prec ) = 0.78313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
0.8670 1.1061 1.1061 2.1021 1.8731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20828.57264162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94902560
PAW double counting = 18813.27432463 -18668.91650908
entropy T*S EENTRO = 0.01171922
eigenvalues EBANDS = -2216.43350286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.08948324 eV
energy without entropy = -382.10120246 energy(sigma->0) = -382.09338965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2876944E-01 (-0.1387055E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1375856 magnetization
Broyden mixing:
rms(total) = 0.32577E-01 rms(broyden)= 0.32574E-01
rms(prec ) = 0.49374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.4064 2.4064 1.1054 1.1054 1.0056 1.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20846.63200697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22617649
PAW double counting = 18800.14185695 -18655.71106134
entropy T*S EENTRO = 0.01174593
eigenvalues EBANDS = -2198.69552573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.06071380 eV
energy without entropy = -382.07245973 energy(sigma->0) = -382.06462911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1871349E-01 (-0.1742320E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1351831 magnetization
Broyden mixing:
rms(total) = 0.18968E-01 rms(broyden)= 0.18963E-01
rms(prec ) = 0.31260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
3.0748 2.5076 0.9794 1.1271 1.1271 1.0294 1.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20870.53309306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64913867
PAW double counting = 18805.50811693 -18661.03227117
entropy T*S EENTRO = 0.01178636
eigenvalues EBANDS = -2175.24377891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.04200031 eV
energy without entropy = -382.05378668 energy(sigma->0) = -382.04592910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1036696E-02 (-0.1324589E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1322119 magnetization
Broyden mixing:
rms(total) = 0.14032E-01 rms(broyden)= 0.14027E-01
rms(prec ) = 0.21526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
3.4157 2.4789 1.3683 1.3683 1.0451 1.0451 0.9472 0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20886.76339345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84682077
PAW double counting = 18779.20939043 -18634.70921516
entropy T*S EENTRO = 0.01187581
eigenvalues EBANDS = -2159.23661628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.04303701 eV
energy without entropy = -382.05491282 energy(sigma->0) = -382.04699561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1371182E-01 (-0.8313214E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1301323 magnetization
Broyden mixing:
rms(total) = 0.11574E-01 rms(broyden)= 0.11567E-01
rms(prec ) = 0.15501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
3.8841 2.4818 1.9658 1.1214 1.1214 1.1519 1.1519 0.9548 0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20898.48505096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93603921
PAW double counting = 18765.73810700 -18621.23289124
entropy T*S EENTRO = 0.01199344
eigenvalues EBANDS = -2147.62304715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.05674883 eV
energy without entropy = -382.06874227 energy(sigma->0) = -382.06074664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1004977E-01 (-0.2773305E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1306765 magnetization
Broyden mixing:
rms(total) = 0.56762E-02 rms(broyden)= 0.56727E-02
rms(prec ) = 0.84595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7409
5.0770 2.5377 2.4543 1.1612 1.1612 1.1217 1.1217 1.0765 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20905.84361810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97658736
PAW double counting = 18758.11852362 -18613.61109299
entropy T*S EENTRO = 0.01205838
eigenvalues EBANDS = -2140.31735776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.06679860 eV
energy without entropy = -382.07885698 energy(sigma->0) = -382.07081806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8571482E-02 (-0.1245024E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1311338 magnetization
Broyden mixing:
rms(total) = 0.50776E-02 rms(broyden)= 0.50758E-02
rms(prec ) = 0.64034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7950
5.9967 2.8063 2.4043 1.1024 1.1024 1.1313 1.1313 1.1179 1.1179 0.9945
0.8401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20910.69041897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99405295
PAW double counting = 18758.05882575 -18613.54896350
entropy T*S EENTRO = 0.01215097
eigenvalues EBANDS = -2135.49911816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.07537009 eV
energy without entropy = -382.08752105 energy(sigma->0) = -382.07942041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6918079E-02 (-0.5850853E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1313025 magnetization
Broyden mixing:
rms(total) = 0.34535E-02 rms(broyden)= 0.34527E-02
rms(prec ) = 0.43924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8031
6.1668 3.0141 2.4085 1.4300 1.4300 1.1657 1.1657 1.1011 1.1011 1.0267
0.8140 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20912.42785710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98930411
PAW double counting = 18760.41801039 -18615.90629665
entropy T*S EENTRO = 0.01222515
eigenvalues EBANDS = -2133.76577493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.08228816 eV
energy without entropy = -382.09451331 energy(sigma->0) = -382.08636321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8104437E-02 (-0.6790959E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1304154 magnetization
Broyden mixing:
rms(total) = 0.35866E-02 rms(broyden)= 0.35855E-02
rms(prec ) = 0.40281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8749
6.8586 3.5203 2.3935 2.3935 1.0325 1.0325 1.1974 1.1974 1.0275 1.0275
0.8870 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20913.32387936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98351790
PAW double counting = 18769.35147437 -18624.84117195
entropy T*S EENTRO = 0.01228172
eigenvalues EBANDS = -2132.87071616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09039260 eV
energy without entropy = -382.10267433 energy(sigma->0) = -382.09448651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3812265E-02 (-0.2249641E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1305220 magnetization
Broyden mixing:
rms(total) = 0.21141E-02 rms(broyden)= 0.21139E-02
rms(prec ) = 0.23823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
7.3387 3.7117 2.4416 2.4416 1.1164 1.1164 1.0981 1.0981 1.1373 1.1373
1.0975 0.8968 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20913.94207056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97690567
PAW double counting = 18772.24895107 -18627.73755883
entropy T*S EENTRO = 0.01232004
eigenvalues EBANDS = -2132.25085312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09420487 eV
energy without entropy = -382.10652490 energy(sigma->0) = -382.09831155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1567735E-02 (-0.1730703E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1308815 magnetization
Broyden mixing:
rms(total) = 0.13049E-02 rms(broyden)= 0.13029E-02
rms(prec ) = 0.15151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8989
7.6726 4.1718 2.4997 2.4997 1.0840 1.0840 1.0996 1.0996 1.2149 1.2149
1.1297 1.1297 0.9227 0.8299 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20914.10359619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97321526
PAW double counting = 18770.64025179 -18626.12860607
entropy T*S EENTRO = 0.01233006
eigenvalues EBANDS = -2132.08746832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09577260 eV
energy without entropy = -382.10810266 energy(sigma->0) = -382.09988262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1055026E-02 (-0.4268602E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1306131 magnetization
Broyden mixing:
rms(total) = 0.73000E-03 rms(broyden)= 0.72978E-03
rms(prec ) = 0.88537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9092
7.9578 4.3986 2.5810 2.5810 1.0642 1.0642 1.4558 1.4558 1.1059 1.1059
1.0790 1.0790 1.0341 0.8782 0.8531 0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20914.22977273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97287748
PAW double counting = 18771.38199346 -18626.87082342
entropy T*S EENTRO = 0.01234720
eigenvalues EBANDS = -2131.96155049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09682763 eV
energy without entropy = -382.10917483 energy(sigma->0) = -382.10094336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6376417E-03 (-0.2095061E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1306871 magnetization
Broyden mixing:
rms(total) = 0.36354E-03 rms(broyden)= 0.36336E-03
rms(prec ) = 0.49396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9578
8.3578 5.0600 2.7779 2.5162 2.2082 1.0487 1.0487 1.0778 1.0778 1.2121
1.2121 1.0698 1.0698 0.9385 0.8662 0.8707 0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20914.26101403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97074561
PAW double counting = 18769.58145856 -18625.06982997
entropy T*S EENTRO = 0.01236073
eigenvalues EBANDS = -2131.92928704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09746527 eV
energy without entropy = -382.10982600 energy(sigma->0) = -382.10158551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3862971E-03 (-0.1439314E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1307292 magnetization
Broyden mixing:
rms(total) = 0.23140E-03 rms(broyden)= 0.23134E-03
rms(prec ) = 0.31290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9666
8.4230 5.4146 3.0392 2.4916 2.3134 1.0613 1.0613 1.2436 1.2436 1.1121
1.1121 1.1514 1.1514 0.9584 0.9584 0.9214 0.8710 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20914.29937905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97041520
PAW double counting = 18769.08579039 -18624.57420553
entropy T*S EENTRO = 0.01237593
eigenvalues EBANDS = -2131.89094937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09785157 eV
energy without entropy = -382.11022749 energy(sigma->0) = -382.10197688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1615671E-03 (-0.4973065E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1307167 magnetization
Broyden mixing:
rms(total) = 0.16607E-03 rms(broyden)= 0.16601E-03
rms(prec ) = 0.21662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9810
8.5198 5.7361 3.2636 2.5436 2.3173 1.5400 1.5400 1.0543 1.0543 1.0748
1.0748 1.2382 1.0735 1.0735 0.9719 0.9719 0.8949 0.8479 0.8479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20914.33400668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97107338
PAW double counting = 18769.04644263 -18624.53496298
entropy T*S EENTRO = 0.01238559
eigenvalues EBANDS = -2131.85704594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09801313 eV
energy without entropy = -382.11039872 energy(sigma->0) = -382.10214166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9147132E-04 (-0.3253417E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1306991 magnetization
Broyden mixing:
rms(total) = 0.14492E-03 rms(broyden)= 0.14488E-03
rms(prec ) = 0.17026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9847
8.6253 5.9541 3.4119 2.4845 2.4845 1.9941 1.0605 1.0605 1.2824 1.2824
1.0665 1.0665 1.1647 1.1647 1.0502 1.0502 0.9441 0.8539 0.8463 0.8463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20914.35912950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97133735
PAW double counting = 18769.18830920 -18624.67691623
entropy T*S EENTRO = 0.01239110
eigenvalues EBANDS = -2131.83219740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09810460 eV
energy without entropy = -382.11049570 energy(sigma->0) = -382.10223497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3634137E-04 (-0.1569982E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1306994 magnetization
Broyden mixing:
rms(total) = 0.92621E-04 rms(broyden)= 0.92592E-04
rms(prec ) = 0.11098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0198
8.7624 6.2564 3.9758 2.5543 2.5543 2.0042 1.0595 1.0595 1.4613 1.4613
1.3815 1.0815 1.0815 1.0996 1.0996 1.0134 0.9690 0.9105 0.9105 0.8598
0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20914.36338009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97117068
PAW double counting = 18769.29750539 -18624.78608066
entropy T*S EENTRO = 0.01239398
eigenvalues EBANDS = -2131.82785112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09814095 eV
energy without entropy = -382.11053492 energy(sigma->0) = -382.10227227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2591381E-04 (-0.1711848E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1306955 magnetization
Broyden mixing:
rms(total) = 0.12532E-03 rms(broyden)= 0.12525E-03
rms(prec ) = 0.13326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0130
8.8244 6.4617 4.2808 2.6239 2.4501 2.1870 1.3834 1.3834 1.0645 1.0645
1.4158 1.4158 1.0723 1.0723 1.1012 1.1012 0.8921 0.8921 0.8876 0.8876
0.9116 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20914.36394354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97110031
PAW double counting = 18769.32934790 -18624.81789627
entropy T*S EENTRO = 0.01239714
eigenvalues EBANDS = -2131.82727326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09816686 eV
energy without entropy = -382.11056400 energy(sigma->0) = -382.10229924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5985186E-05 (-0.4846114E-07)
number of electron 184.0000086 magnetization
augmentation part 6.1306955 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14557.35639528
-Hartree energ DENC = -20914.36897539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97119617
PAW double counting = 18769.31795305 -18624.80652930
entropy T*S EENTRO = 0.01239868
eigenvalues EBANDS = -2131.82231692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09817284 eV
energy without entropy = -382.11057152 energy(sigma->0) = -382.10230574
--------------------------------------------------------------------------------------------------------
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 -57.4335 2 -57.3292 3 -57.8723 4 -57.7169 5 -57.6156
6 -58.1201 7 -92.9255 8 -93.3799 9 -92.9917 10 -92.8594
11 -92.8309 12 -93.1631 13 -93.6812 14 -93.1870 15 -93.0702
16 -93.0309 17 -79.2526 18 -79.5766 19 -80.3491 20 -80.1562
21 -79.5408 22 -79.7538 23 -80.5278 24 -80.3329 25 -71.9210
26 -72.3063 27 -72.2599 28 -72.1909 29 -71.8925 30 -72.7048
31 -41.5882 32 -41.4877 33 -43.4162 34 -41.1288 35 -41.0843
36 -41.1948 37 -41.6799 38 -41.7029 39 -41.6256 40 -44.5428
41 -44.5390 42 -39.6014 43 -39.8061 44 -39.6252 45 -39.7833
46 -39.6302 47 -39.8278 48 -43.0614 49 -42.8848 50 -42.6213
51 -42.5882 52 -41.8645 53 -41.7654 54 -43.4681 55 -41.4913
56 -41.4256 57 -41.3412 58 -41.8853 59 -41.8999 60 -41.8294
61 -44.8827 62 -45.0133 63 -39.9948 64 -39.6820 65 -40.0659
66 -39.8995 67 -40.1270 68 -40.1542 69 -43.4493 70 -44.2200
71 -43.2424 72 -42.9484
E-fermi : -4.8905 XC(G=0): -1.0329 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1219 2.00000
2 -24.8928 2.00000
3 -24.6238 2.00000
4 -24.3346 2.00000
5 -24.0898 2.00000
6 -23.9419 2.00000
7 -23.5730 2.00000
8 -23.4216 2.00000
9 -20.7538 2.00000
10 -20.5264 2.00000
11 -20.3953 2.00000
12 -20.2975 2.00000
13 -19.8243 2.00000
14 -19.4458 2.00000
15 -17.3837 2.00000
16 -17.1129 2.00000
17 -16.9130 2.00000
18 -16.5927 2.00000
19 -16.4339 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.171 13.524 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.524 17.983 0.002 0.004 -0.001 -0.006 -0.014 0.005
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 4814.20929 4175.91459 5567.21992 594.51343 -472.72045 1225.10982
Hartree 6798.06338 6281.05232 7835.24892 546.30561 -412.50715 1233.31577
E(xc) -723.46002 -723.81259 -723.65725 0.14814 -0.29156 -0.08215
Local -13596.29921-12442.99360-15378.02325 -1145.63553 867.40195 -2467.06662
n-local -65.59353 -61.88159 -63.72592 -1.99392 0.41213 -5.51725
augment 10.69582 10.07990 9.94190 -0.05654 1.31945 0.25677
Kinetic 2743.78973 2740.01408 2723.11969 4.57252 17.12641 12.45453
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8317961 -8.8641451 -17.1132618 -2.1462834 0.7407790 -1.5291278
in kB -1.0381746 -1.5779925 -3.0464978 -0.3820807 0.1318733 -0.2722149
external PRESSURE = -1.8875550 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.42753 10.54324 4.85398 0.016034 -0.048366 -0.042302
7.97793 7.92444 4.14431 0.058520 0.043957 0.000074
4.08083 9.11063 3.38252 0.018744 0.005871 0.012561
19.54744 12.81873 7.32112 -0.140985 0.094184 0.139357
16.75045 11.64174 7.64630 -0.491161 0.250188 -0.492144
17.89258 15.52320 7.31864 0.019874 -0.060477 -0.000372
8.04208 9.79034 4.23762 -0.279551 -0.000256 -0.324947
5.02808 10.70818 3.64559 -0.008910 -0.216274 0.150411
10.76996 10.79501 5.38283 -0.625724 -0.292576 -0.202791
13.32489 9.46374 5.20817 0.297272 0.244860 0.310436
11.19794 8.43006 7.25827 -0.021054 -0.126790 -0.305793
18.33642 11.55412 6.71821 0.198132 -0.498587 -0.550505
19.34414 14.54115 6.63761 0.165903 -0.083397 -0.037670
19.11509 8.43956 6.55508 0.678562 0.308359 0.346092
17.16956 6.39893 5.48947 -0.793376 1.475575 0.422487
16.96138 7.31918 8.36030 2.003129 0.525939 2.813033
8.41095 10.41123 2.74088 0.271063 -0.220998 0.347462
9.20349 10.22682 5.30777 0.572137 0.257305 0.260182
5.74916 11.23904 2.23829 -0.283469 0.346758 -0.534989
3.96479 11.90886 4.08259 -0.415951 0.058630 0.136988
18.00920 11.70546 5.08585 0.317305 0.392545 0.079296
18.88019 10.00828 6.97552 -0.032412 0.318581 -0.025149
19.18954 14.29928 4.98321 0.049451 -0.038154 0.203430
20.76293 15.39140 6.86469 -0.145929 -0.603030 -0.766200
11.77468 9.49165 5.97439 -0.291674 0.021879 0.113097
10.32237 9.18855 8.54032 0.665737 0.187365 0.268983
13.68539 11.20672 5.05294 0.811613 -0.955501 0.975692
17.75377 7.41920 6.84780 -0.150381 -0.531579 -1.326806
18.16207 7.73171 9.76094 -7.496003 0.175986 -3.997605
18.16340 5.17941 4.90676 1.860070 -2.274984 0.390639
6.08020 9.97625 5.73380 -0.010980 -0.004193 0.028133
6.67122 11.55923 5.21049 0.000884 0.013386 0.003085
7.66982 10.85896 2.29986 -0.276406 0.137381 -0.151657
7.81677 7.45706 5.12702 -0.004102 0.015542 0.000345
8.92834 7.54219 3.74011 -0.018534 -0.011015 0.007126
7.17515 7.60006 3.46663 -0.025392 -0.042607 -0.019379
3.28539 9.24704 2.63450 -0.020622 -0.027098 -0.024022
3.60905 8.76826 4.31836 0.011971 0.006856 -0.024182
4.73958 8.30047 3.03105 -0.022042 0.052245 0.006758
5.17608 11.70222 1.58874 0.334432 -0.267491 0.370504
3.10711 11.64845 4.46723 0.286972 0.072718 -0.132192
11.25386 11.18573 4.03737 -0.182990 0.028451 -0.047598
10.75142 11.96484 6.31278 0.023531 -0.051324 0.010864
14.18377 8.56569 6.10218 -0.081161 0.363612 -0.305777
13.43619 8.92240 3.81175 -0.139854 0.032844 0.107431
10.25347 7.42871 6.65508 0.106212 0.097310 0.149669
12.40447 7.75426 7.83040 -0.086973 0.069732 -0.015785
9.38897 9.52736 8.36303 -0.407356 0.104727 -0.085764
10.80594 9.82181 9.19124 -0.177616 -0.295151 -0.272716
14.66035 11.26114 4.68152 -0.574904 0.611982 0.386440
13.61647 11.62344 6.02237 0.527649 -0.226901 -1.173006
19.32524 12.82040 8.40666 0.382886 0.133605 -0.041150
20.58511 12.48954 7.14925 -0.004981 0.080615 0.095863
18.44504 12.48455 4.65342 -0.303775 -0.387338 0.343197
16.77508 11.59775 8.74585 0.074988 -0.142353 -0.188454
16.32843 10.70948 7.21104 -0.633530 0.355331 0.458297
16.17158 12.54181 7.32140 0.073890 -0.611551 0.184753
17.86522 16.53254 6.87663 0.016425 -0.029521 -0.000862
17.95320 15.63993 8.41311 0.022450 -0.011419 -0.029467
16.92528 15.04316 7.09458 0.105249 -0.009061 -0.009830
19.42641 15.03578 4.40225 0.024858 0.119759 -0.098608
20.76258 16.05361 7.54657 0.052303 0.749646 0.704147
19.45530 8.35283 5.10188 -0.069897 -0.103083 -0.017805
20.30628 8.04165 7.38658 -0.193736 -0.099780 -0.207859
15.90525 5.78745 6.00136 0.084004 0.005493 0.002943
16.91560 7.28943 4.30029 0.037152 -0.144510 0.246961
15.88843 8.30101 8.55022 -0.347901 0.248034 -0.042718
16.50139 5.93887 8.59593 -0.157189 -0.250833 -0.034850
18.23084 8.66424 9.94397 0.754361 3.012258 0.878757
18.84018 7.14477 9.91612 5.067959 -3.688586 1.291095
18.93435 5.38010 4.25390 -0.437609 0.037167 0.233909
18.47770 4.37176 5.52863 -0.637592 1.298104 -0.949542
-----------------------------------------------------------------------------------
total drift: 0.010246 -0.038120 0.026810
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.0981728448 eV
energy without entropy= -382.1105715208 energy(sigma->0) = -382.10230574
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.505 0.017 2.194
3 0.671 1.502 0.017 2.191
4 0.672 1.500 0.013 2.185
5 0.670 1.504 0.017 2.190
6 0.671 1.500 0.017 2.187
7 0.667 0.963 0.337 1.967
8 0.673 0.965 0.324 1.962
9 0.679 0.956 0.260 1.896
10 0.682 0.965 0.223 1.869
11 0.677 0.972 0.230 1.880
12 0.669 0.966 0.335 1.971
13 0.671 0.953 0.313 1.937
14 0.672 0.964 0.278 1.915
15 0.680 0.983 0.240 1.904
16 0.682 0.959 0.214 1.855
17 1.243 2.952 0.010 4.205
18 1.237 2.970 0.005 4.211
19 1.242 2.948 0.010 4.200
20 1.245 2.943 0.010 4.198
21 1.244 2.936 0.010 4.189
22 1.233 2.976 0.004 4.214
23 1.242 2.951 0.010 4.204
24 1.245 2.954 0.011 4.210
25 0.973 2.200 0.006 3.179
26 0.965 2.229 0.014 3.208
27 0.986 2.150 0.015 3.151
28 0.975 2.202 0.006 3.183
29 0.964 2.292 0.017 3.273
30 0.967 2.218 0.013 3.198
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.151 0.006 0.000 0.157
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 0.165
37 0.162 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 0.151 0.005 0.000 0.156
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.148 0.001 0.000 0.148
45 0.150 0.001 0.000 0.151
46 0.151 0.001 0.000 0.151
47 0.151 0.001 0.000 0.151
48 0.163 0.004 0.000 0.167
49 0.158 0.004 0.000 0.162
50 0.155 0.004 0.000 0.159
51 0.153 0.003 0.000 0.156
52 0.158 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.145 0.005 0.000 0.151
55 0.161 0.002 0.000 0.163
56 0.159 0.002 0.000 0.161
57 0.158 0.002 0.000 0.160
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.161 0.006 0.000 0.168
63 0.152 0.001 0.000 0.152
64 0.151 0.001 0.000 0.151
65 0.151 0.001 0.000 0.152
66 0.149 0.001 0.000 0.150
67 0.154 0.001 0.000 0.155
68 0.153 0.001 0.000 0.154
69 0.179 0.005 0.000 0.185
70 0.194 0.007 0.000 0.201
71 0.157 0.004 0.000 0.161
72 0.149 0.003 0.000 0.153
--------------------------------------------------
tot 33.14 55.68 3.00 91.82
total amount of memory used by VASP MPI-rank0 562997. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7965. 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): 635.365
User time (sec): 570.305
System time (sec): 65.061
Elapsed time (sec): 638.112
Maximum memory used (kb): 1292924.
Average memory used (kb): N/A
Minor page faults: 351386
Major page faults: 0
Voluntary context switches: 11715