iterations/neb0_image09_iter1_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 2024.09.28 22:28:41
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 0.223 0.525 0.339- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.275 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.145 0.454 0.240- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.637 0.640 0.474- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.540 0.583 0.475- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.587 0.778 0.473- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.277 0.488 0.297- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.176 0.534 0.258- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.373- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.458 0.473 0.374- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.383 0.420 0.498- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.598 0.577 0.426- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.635 0.727 0.429- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.628 0.424 0.422- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.563 0.323 0.352- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.558 0.368 0.547- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.290 0.522 0.199- 33 0.98 7 1.65
18 0.317 0.509 0.368- 9 1.65 7 1.65
19 0.201 0.560 0.164- 40 0.97 8 1.68
20 0.141 0.595 0.285- 41 0.97 8 1.67
21 0.595 0.585 0.316- 54 0.98 12 1.65
22 0.617 0.502 0.450- 14 1.64 12 1.65
23 0.630 0.716 0.318- 61 0.97 13 1.68
24 0.682 0.768 0.444- 62 0.97 13 1.67
25 0.403 0.475 0.415- 10 1.74 9 1.75 11 1.76
26 0.354 0.458 0.583- 48 1.02 49 1.02 11 1.73
27 0.480 0.553 0.380- 51 1.02 50 1.02 10 1.73
28 0.583 0.372 0.440- 14 1.74 15 1.75 16 1.76
29 0.593 0.387 0.634- 69 1.02 70 1.02 16 1.72
30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.398- 1 1.10
32 0.231 0.576 0.363- 1 1.10
33 0.264 0.542 0.169- 17 0.98
34 0.270 0.372 0.356- 2 1.10
35 0.307 0.376 0.263- 2 1.10
36 0.248 0.378 0.246- 2 1.10
37 0.118 0.460 0.190- 3 1.10
38 0.129 0.436 0.303- 3 1.10
39 0.167 0.414 0.217- 3 1.10
40 0.182 0.583 0.121- 19 0.97
41 0.113 0.583 0.311- 20 0.97
42 0.385 0.558 0.283- 9 1.49
43 0.367 0.596 0.434- 9 1.49
44 0.482 0.421 0.427- 10 1.50
45 0.460 0.456 0.277- 10 1.49
46 0.351 0.371 0.457- 11 1.49
47 0.422 0.386 0.537- 11 1.49
48 0.322 0.475 0.572- 26 1.02
49 0.370 0.489 0.627- 26 1.02
50 0.503 0.568 0.334- 27 1.02
51 0.486 0.575 0.440- 27 1.02
52 0.633 0.642 0.547- 4 1.10
53 0.671 0.622 0.461- 4 1.10
54 0.608 0.627 0.294- 21 0.98
55 0.541 0.573 0.547- 5 1.10
56 0.518 0.546 0.443- 5 1.10
57 0.526 0.633 0.464- 5 1.10
58 0.586 0.828 0.444- 6 1.10
59 0.589 0.783 0.546- 6 1.10
60 0.555 0.753 0.458- 6 1.10
61 0.638 0.754 0.280- 23 0.97
62 0.683 0.803 0.489- 24 0.97
63 0.639 0.419 0.325- 14 1.50
64 0.667 0.404 0.477- 14 1.49
65 0.521 0.291 0.385- 15 1.49
66 0.555 0.365 0.272- 15 1.49
67 0.521 0.418 0.553- 16 1.49
68 0.541 0.299 0.558- 16 1.49
69 0.600 0.436 0.649- 29 1.02
70 0.620 0.358 0.647- 29 1.02
71 0.623 0.271 0.270- 30 1.02
72 0.608 0.222 0.356- 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)
0.223144930 0.525377830 0.339084690
0.275110580 0.395214500 0.290224200
0.144912210 0.454175320 0.240333760
0.637051880 0.640426440 0.473621260
0.540459360 0.582729970 0.474713640
0.587109350 0.777513510 0.473468100
0.277086070 0.488412720 0.297234010
0.176438790 0.533903010 0.258115000
0.368529230 0.537590100 0.373300370
0.457723890 0.473158610 0.374103390
0.382889580 0.420496570 0.497735110
0.597559510 0.576585260 0.425686030
0.634683860 0.727062210 0.428752640
0.627871860 0.423968850 0.422065920
0.562978900 0.322577600 0.351673630
0.557882250 0.368481200 0.546707840
0.289709960 0.521626700 0.199494710
0.317029870 0.508680030 0.368253440
0.200942370 0.559695810 0.163810950
0.141093550 0.595071340 0.284943410
0.595293680 0.584864280 0.316039590
0.617244740 0.501826140 0.449956680
0.630363580 0.716330390 0.318301820
0.682330830 0.768419350 0.444429720
0.403275340 0.474683130 0.414935780
0.353776430 0.458330470 0.583141500
0.479695870 0.552892940 0.380289440
0.582535530 0.371772290 0.440180650
0.593075540 0.387230900 0.633636140
0.598030170 0.259880900 0.314412830
0.211526210 0.496785220 0.397592250
0.230958570 0.576216680 0.363287230
0.264127210 0.541612790 0.168753560
0.269954860 0.372281070 0.356112420
0.306836430 0.376242820 0.263426360
0.248334480 0.378118580 0.245511260
0.118389870 0.460336220 0.190285360
0.129379340 0.436410160 0.302504450
0.167319860 0.414376730 0.216707480
0.182464830 0.582807720 0.120569860
0.112716490 0.582693520 0.311051770
0.384927800 0.557578750 0.283365740
0.367397970 0.596476220 0.434391500
0.481733890 0.420729230 0.426719550
0.459823870 0.455833060 0.277284530
0.351404170 0.371327000 0.457476700
0.422356830 0.386262320 0.537052630
0.322153350 0.474790160 0.572208040
0.369800560 0.488694720 0.627174340
0.502554260 0.567806780 0.334227630
0.485512430 0.575016410 0.440251840
0.632912200 0.641966370 0.546696570
0.671112610 0.621601020 0.461160780
0.607592920 0.627226610 0.294237090
0.540640100 0.572754650 0.546860610
0.518378620 0.545784210 0.442937190
0.526038570 0.632703730 0.463897060
0.586363470 0.827952560 0.444096290
0.589174140 0.783038270 0.546398700
0.555047690 0.753345980 0.458267510
0.638415480 0.753705200 0.280348690
0.682659730 0.803469620 0.489045950
0.639417870 0.418902350 0.325334800
0.667048820 0.403582710 0.476849810
0.521209510 0.290541060 0.384564580
0.554823070 0.365426350 0.272096780
0.520693230 0.417871430 0.552866370
0.540659450 0.299079630 0.558393000
0.599661660 0.435822280 0.648599560
0.620089290 0.358122030 0.646725970
0.622649960 0.270929960 0.270165930
0.607586470 0.222102350 0.355664100
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)
0.22314493 0.52537783 0.33908469
0.27511058 0.39521450 0.29022420
0.14491221 0.45417532 0.24033376
0.63705188 0.64042644 0.47362126
0.54045936 0.58272997 0.47471364
0.58710935 0.77751351 0.47346810
0.27708607 0.48841272 0.29723401
0.17643879 0.53390301 0.25811500
0.36852923 0.53759010 0.37330037
0.45772389 0.47315861 0.37410339
0.38288958 0.42049657 0.49773511
0.59755951 0.57658526 0.42568603
0.63468386 0.72706221 0.42875264
0.62787186 0.42396885 0.42206592
0.56297890 0.32257760 0.35167363
0.55788225 0.36848120 0.54670784
0.28970996 0.52162670 0.19949471
0.31702987 0.50868003 0.36825344
0.20094237 0.55969581 0.16381095
0.14109355 0.59507134 0.28494341
0.59529368 0.58486428 0.31603959
0.61724474 0.50182614 0.44995668
0.63036358 0.71633039 0.31830182
0.68233083 0.76841935 0.44442972
0.40327534 0.47468313 0.41493578
0.35377643 0.45833047 0.58314150
0.47969587 0.55289294 0.38028944
0.58253553 0.37177229 0.44018065
0.59307554 0.38723090 0.63363614
0.59803017 0.25988090 0.31441283
0.21152621 0.49678522 0.39759225
0.23095857 0.57621668 0.36328723
0.26412721 0.54161279 0.16875356
0.26995486 0.37228107 0.35611242
0.30683643 0.37624282 0.26342636
0.24833448 0.37811858 0.24551126
0.11838987 0.46033622 0.19028536
0.12937934 0.43641016 0.30250445
0.16731986 0.41437673 0.21670748
0.18246483 0.58280772 0.12056986
0.11271649 0.58269352 0.31105177
0.38492780 0.55757875 0.28336574
0.36739797 0.59647622 0.43439150
0.48173389 0.42072923 0.42671955
0.45982387 0.45583306 0.27728453
0.35140417 0.37132700 0.45747670
0.42235683 0.38626232 0.53705263
0.32215335 0.47479016 0.57220804
0.36980056 0.48869472 0.62717434
0.50255426 0.56780678 0.33422763
0.48551243 0.57501641 0.44025184
0.63291220 0.64196637 0.54669657
0.67111261 0.62160102 0.46116078
0.60759292 0.62722661 0.29423709
0.54064010 0.57275465 0.54686061
0.51837862 0.54578421 0.44293719
0.52603857 0.63270373 0.46389706
0.58636347 0.82795256 0.44409629
0.58917414 0.78303827 0.54639870
0.55504769 0.75334598 0.45826751
0.63841548 0.75370520 0.28034869
0.68265973 0.80346962 0.48904595
0.63941787 0.41890235 0.32533480
0.66704882 0.40358271 0.47684981
0.52120951 0.29054106 0.38456458
0.55482307 0.36542635 0.27209678
0.52069323 0.41787143 0.55286637
0.54065945 0.29907963 0.55839300
0.59966166 0.43582228 0.64859956
0.62008929 0.35812203 0.64672597
0.62264996 0.27092996 0.27016593
0.60758647 0.22210235 0.35566410
position of ions in cartesian coordinates (Angst):
6.69434790 10.50755660 5.08627035
8.25331740 7.90429000 4.35336300
4.34736630 9.08350640 3.60500640
19.11155640 12.80852880 7.10431890
16.21378080 11.65459940 7.12070460
17.61328050 15.55027020 7.10202150
8.31258210 9.76825440 4.45851015
5.29316370 10.67806020 3.87172500
11.05587690 10.75180200 5.59950555
13.73171670 9.46317220 5.61155085
11.48668740 8.40993140 7.46602665
17.92678530 11.53170520 6.38529045
19.04051580 14.54124420 6.43128960
18.83615580 8.47937700 6.33098880
16.88936700 6.45155200 5.27510445
16.73646750 7.36962400 8.20061760
8.69129880 10.43253400 2.99242065
9.51089610 10.17360060 5.52380160
6.02827110 11.19391620 2.45716425
4.23280650 11.90142680 4.27415115
17.85881040 11.69728560 4.74059385
18.51734220 10.03652280 6.74935020
18.91090740 14.32660780 4.77452730
20.46992490 15.36838700 6.66644580
12.09826020 9.49366260 6.22403670
10.61329290 9.16660940 8.74712250
14.39087610 11.05785880 5.70434160
17.47606590 7.43544580 6.60270975
17.79226620 7.74461800 9.50454210
17.94090510 5.19761800 4.71619245
6.34578630 9.93570440 5.96388375
6.92875710 11.52433360 5.44930845
7.92381630 10.83225580 2.53130340
8.09864580 7.44562140 5.34168630
9.20509290 7.52485640 3.95139540
7.45003440 7.56237160 3.68266890
3.55169610 9.20672440 2.85428040
3.88138020 8.72820320 4.53756675
5.01959580 8.28753460 3.25061220
5.47394490 11.65615440 1.80854790
3.38149470 11.65387040 4.66577655
11.54783400 11.15157500 4.25048610
11.02193910 11.92952440 6.51587250
14.45201670 8.41458460 6.40079325
13.79471610 9.11666120 4.15926795
10.54212510 7.42654000 6.86215050
12.67070490 7.72524640 8.05578945
9.66460050 9.49580320 8.58312060
11.09401680 9.77389440 9.40761510
15.07662780 11.35613560 5.01341445
14.56537290 11.50032820 6.60377760
18.98736600 12.83932740 8.20044855
20.13337830 12.43202040 6.91741170
18.22778760 12.54453220 4.41355635
16.21920300 11.45509300 8.20290915
15.55135860 10.91568420 6.64405785
15.78115710 12.65407460 6.95845590
17.59090410 16.55905120 6.66144435
17.67522420 15.66076540 8.19598050
16.65143070 15.06691960 6.87401265
19.15246440 15.07410400 4.20523035
20.47979190 16.06939240 7.33568925
19.18253610 8.37804700 4.88002200
20.01146460 8.07165420 7.15274715
15.63628530 5.81082120 5.76846870
16.64469210 7.30852700 4.08145170
15.62079690 8.35742860 8.29299555
16.21978350 5.98159260 8.37589500
17.98984980 8.71644560 9.72899340
18.60267870 7.16244060 9.70088955
18.67949880 5.41859920 4.05248895
18.22759410 4.44204700 5.33496150
--------------------------------------------------------------------------------------------------------
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 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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 2399
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) : 0.1453346E+04 (-0.4430623E+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 = 15613.19399233
-Hartree energ DENC = -21122.93043264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.23991988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05905952
eigenvalues EBANDS = -1107.94843958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.34593265 eV
energy without entropy = 1453.40499217 energy(sigma->0) = 1453.36561916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215301E+04 (-0.1142430E+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 = 15613.19399233
-Hartree energ DENC = -21122.93043264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.23991988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01311016
eigenvalues EBANDS = -2323.29489204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.04542954 eV
energy without entropy = 238.05853971 energy(sigma->0) = 238.04979960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5936354E+03 (-0.5883827E+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 = 15613.19399233
-Hartree energ DENC = -21122.93043264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.23991988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01242694
eigenvalues EBANDS = -2916.95579749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.58993881 eV
energy without entropy = -355.60236575 energy(sigma->0) = -355.59408112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7529108E+02 (-0.7497771E+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 = 15613.19399233
-Hartree energ DENC = -21122.93043264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.23991988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03223343
eigenvalues EBANDS = -2992.26668552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.88102034 eV
energy without entropy = -430.91325377 energy(sigma->0) = -430.89176481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1732923E+01 (-0.1729664E+01)
number of electron 183.9999917 magnetization
augmentation part 8.2817111 magnetization
Broyden mixing:
rms(total) = 0.42584E+01 rms(broyden)= 0.42560E+01
rms(prec ) = 0.44179E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21122.93043264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.23991988
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03319026
eigenvalues EBANDS = -2994.00056515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.61394314 eV
energy without entropy = -432.64713340 energy(sigma->0) = -432.62500656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583536E+02 (-0.1465270E+02)
number of electron 183.9999933 magnetization
augmentation part 6.4031534 magnetization
Broyden mixing:
rms(total) = 0.20859E+01 rms(broyden)= 0.20852E+01
rms(prec ) = 0.21238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
1.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21550.90157830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.34299801
PAW double counting = 10121.65762848 -9976.16159633
entropy T*S EENTRO = 0.04311944
eigenvalues EBANDS = -2540.19485334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.77858412 eV
energy without entropy = -386.82170356 energy(sigma->0) = -386.79295727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466147E+01 (-0.1277745E+01)
number of electron 183.9999935 magnetization
augmentation part 6.1019154 magnetization
Broyden mixing:
rms(total) = 0.10388E+01 rms(broyden)= 0.10386E+01
rms(prec ) = 0.10634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.2866 1.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21694.27672927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.53564865
PAW double counting = 15078.87952480 -14934.12412253
entropy T*S EENTRO = 0.03813381
eigenvalues EBANDS = -2400.80059040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31243701 eV
energy without entropy = -383.35057082 energy(sigma->0) = -383.32514828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1403402E+01 (-0.1875751E+00)
number of electron 183.9999934 magnetization
augmentation part 6.1983614 magnetization
Broyden mixing:
rms(total) = 0.42483E+00 rms(broyden)= 0.42480E+00
rms(prec ) = 0.44355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
2.3087 1.0863 1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21766.99400815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.37551522
PAW double counting = 17277.33745745 -17132.79367244
entropy T*S EENTRO = 0.01802205
eigenvalues EBANDS = -2330.28804712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90903507 eV
energy without entropy = -381.92705712 energy(sigma->0) = -381.91504242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5773096E+00 (-0.5927768E-01)
number of electron 183.9999935 magnetization
augmentation part 6.1679202 magnetization
Broyden mixing:
rms(total) = 0.88555E-01 rms(broyden)= 0.88498E-01
rms(prec ) = 0.10945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
2.2756 1.0576 1.0576 1.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21854.83155808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65696899
PAW double counting = 18995.42716225 -18851.20564519
entropy T*S EENTRO = 0.01170770
eigenvalues EBANDS = -2245.82605905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.33172545 eV
energy without entropy = -381.34343315 energy(sigma->0) = -381.33562802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5615712E-01 (-0.1160378E-01)
number of electron 183.9999935 magnetization
augmentation part 6.1561429 magnetization
Broyden mixing:
rms(total) = 0.64952E-01 rms(broyden)= 0.64932E-01
rms(prec ) = 0.81587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
2.1961 1.6111 1.1183 1.1183 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21878.91129370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16901579
PAW double counting = 19020.03067677 -18875.74763849
entropy T*S EENTRO = 0.01162619
eigenvalues EBANDS = -2222.26365280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27556833 eV
energy without entropy = -381.28719452 energy(sigma->0) = -381.27944372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2978201E-01 (-0.1737117E-02)
number of electron 183.9999935 magnetization
augmentation part 6.1593862 magnetization
Broyden mixing:
rms(total) = 0.34538E-01 rms(broyden)= 0.34534E-01
rms(prec ) = 0.52033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.3943 2.3943 1.1036 1.1036 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21896.55388802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42094249
PAW double counting = 19004.40905044 -18860.06045772
entropy T*S EENTRO = 0.01161218
eigenvalues EBANDS = -2204.90874360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.24578632 eV
energy without entropy = -381.25739849 energy(sigma->0) = -381.24965704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2358986E-01 (-0.2007243E-02)
number of electron 183.9999935 magnetization
augmentation part 6.1563092 magnetization
Broyden mixing:
rms(total) = 0.21318E-01 rms(broyden)= 0.21312E-01
rms(prec ) = 0.33300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
3.0012 2.5473 0.9734 1.1317 1.1317 1.0423 1.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21923.37101451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88020980
PAW double counting = 19009.38590461 -18864.98744453
entropy T*S EENTRO = 0.01159863
eigenvalues EBANDS = -2178.57714837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.22219646 eV
energy without entropy = -381.23379508 energy(sigma->0) = -381.22606267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5031677E-03 (-0.1831730E-02)
number of electron 183.9999935 magnetization
augmentation part 6.1528291 magnetization
Broyden mixing:
rms(total) = 0.15066E-01 rms(broyden)= 0.15059E-01
rms(prec ) = 0.22462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
3.3027 2.5112 1.3091 1.3091 1.0684 1.0684 0.8926 0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21940.38827684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.08540187
PAW double counting = 18982.70711924 -18838.28460324
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -2161.78862883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.22169329 eV
energy without entropy = -381.23328988 energy(sigma->0) = -381.22555882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1132126E-01 (-0.9986779E-03)
number of electron 183.9999935 magnetization
augmentation part 6.1505669 magnetization
Broyden mixing:
rms(total) = 0.14824E-01 rms(broyden)= 0.14814E-01
rms(prec ) = 0.18784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
3.5168 2.4504 1.5590 1.1605 1.1605 0.9758 0.9758 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21951.05327164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.16740028
PAW double counting = 18969.27535121 -18824.84726253
entropy T*S EENTRO = 0.01159625
eigenvalues EBANDS = -2151.22252605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.23301455 eV
energy without entropy = -381.24461080 energy(sigma->0) = -381.23687997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8918599E-02 (-0.3141421E-03)
number of electron 183.9999935 magnetization
augmentation part 6.1519100 magnetization
Broyden mixing:
rms(total) = 0.63798E-02 rms(broyden)= 0.63758E-02
rms(prec ) = 0.10021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6959
4.7781 2.4292 2.4292 1.1352 1.1352 1.1035 1.1035 1.0471 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21957.78862147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21062504
PAW double counting = 18968.94986939 -18824.51951098
entropy T*S EENTRO = 0.01159623
eigenvalues EBANDS = -2144.54158929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.24193315 eV
energy without entropy = -381.25352938 energy(sigma->0) = -381.24579856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8713607E-02 (-0.1752212E-03)
number of electron 183.9999935 magnetization
augmentation part 6.1518270 magnetization
Broyden mixing:
rms(total) = 0.55417E-02 rms(broyden)= 0.55395E-02
rms(prec ) = 0.71060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
5.9106 2.7358 2.3812 1.0933 1.0933 1.1178 1.1178 1.1256 1.1256 0.9681
0.8388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21964.79171376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.24119610
PAW double counting = 18963.73568708 -18819.30141569
entropy T*S EENTRO = 0.01159622
eigenvalues EBANDS = -2137.58169463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.25064676 eV
energy without entropy = -381.26224298 energy(sigma->0) = -381.25451216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6855124E-02 (-0.1032679E-03)
number of electron 183.9999935 magnetization
augmentation part 6.1520501 magnetization
Broyden mixing:
rms(total) = 0.36764E-02 rms(broyden)= 0.36747E-02
rms(prec ) = 0.47512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
6.0641 2.8823 2.4220 1.1258 1.1258 1.2305 1.2305 1.1128 1.1128 1.0228
0.7719 0.7719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21967.31729341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.24178780
PAW double counting = 18961.55853354 -18817.12219501
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -2135.06562892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.25750188 eV
energy without entropy = -381.26909808 energy(sigma->0) = -381.26136728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7530317E-02 (-0.5450615E-04)
number of electron 183.9999935 magnetization
augmentation part 6.1512051 magnetization
Broyden mixing:
rms(total) = 0.32830E-02 rms(broyden)= 0.32819E-02
rms(prec ) = 0.38969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
6.6226 3.4981 2.3444 2.3444 1.0546 1.0546 1.2154 1.2154 1.0400 1.0400
0.8793 0.8793 0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21968.26602757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23879229
PAW double counting = 18969.63434411 -18825.20043864
entropy T*S EENTRO = 0.01159618
eigenvalues EBANDS = -2134.11899648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26503220 eV
energy without entropy = -381.27662838 energy(sigma->0) = -381.26889759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6368057E-02 (-0.4574583E-04)
number of electron 183.9999935 magnetization
augmentation part 6.1512240 magnetization
Broyden mixing:
rms(total) = 0.17919E-02 rms(broyden)= 0.17918E-02
rms(prec ) = 0.21035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
7.5925 3.9643 2.4593 2.4593 1.0811 1.0811 1.0538 1.0538 1.1493 1.1493
1.1776 0.9098 0.8778 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21969.17246370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22844076
PAW double counting = 18975.77121644 -18831.33637511
entropy T*S EENTRO = 0.01159619
eigenvalues EBANDS = -2133.20951276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27140026 eV
energy without entropy = -381.28299645 energy(sigma->0) = -381.27526565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1985305E-02 (-0.1426176E-04)
number of electron 183.9999935 magnetization
augmentation part 6.1513949 magnetization
Broyden mixing:
rms(total) = 0.96497E-03 rms(broyden)= 0.96410E-03
rms(prec ) = 0.11872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8828
7.8024 4.0957 2.4859 2.4859 1.0820 1.0820 1.2503 1.2503 1.0108 1.0108
1.0684 1.0684 0.9234 0.8129 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21969.41985960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22442241
PAW double counting = 18975.00299639 -18830.56780509
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -2132.96043380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27338556 eV
energy without entropy = -381.28498177 energy(sigma->0) = -381.27725096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7875387E-03 (-0.1593530E-05)
number of electron 183.9999935 magnetization
augmentation part 6.1513927 magnetization
Broyden mixing:
rms(total) = 0.66225E-03 rms(broyden)= 0.66213E-03
rms(prec ) = 0.84259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9583
8.1847 4.6243 2.6025 2.6025 1.0816 1.0816 1.6026 1.5507 1.0814 1.0814
1.1320 1.1320 1.0019 0.8828 0.8450 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21969.46911543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22292984
PAW double counting = 18974.27094370 -18829.83561553
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -2132.91060981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27417310 eV
energy without entropy = -381.28576931 energy(sigma->0) = -381.27803850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9138248E-03 (-0.5333426E-05)
number of electron 183.9999935 magnetization
augmentation part 6.1514891 magnetization
Broyden mixing:
rms(total) = 0.35638E-03 rms(broyden)= 0.35602E-03
rms(prec ) = 0.45840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9646
8.2369 5.1830 2.6654 2.6654 2.1550 1.0783 1.0783 1.2664 1.2664 1.0832
1.0832 1.0359 1.0359 0.9068 0.9068 0.8752 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21969.50790555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22098227
PAW double counting = 18973.37306768 -18828.93755599
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -2132.87096947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27508692 eV
energy without entropy = -381.28668313 energy(sigma->0) = -381.27895233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2469580E-03 (-0.6023644E-06)
number of electron 183.9999935 magnetization
augmentation part 6.1514307 magnetization
Broyden mixing:
rms(total) = 0.23088E-03 rms(broyden)= 0.23084E-03
rms(prec ) = 0.30674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9882
8.4918 5.3842 3.1497 2.5993 2.2399 1.0877 1.0877 1.3245 1.3245 1.0777
1.0777 1.1313 1.1313 1.1894 0.8534 0.8534 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21969.53369931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22162280
PAW double counting = 18973.26414331 -18828.82900696
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -2132.84568786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27533388 eV
energy without entropy = -381.28693010 energy(sigma->0) = -381.27919929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1583425E-03 (-0.6726945E-06)
number of electron 183.9999935 magnetization
augmentation part 6.1513943 magnetization
Broyden mixing:
rms(total) = 0.19406E-03 rms(broyden)= 0.19393E-03
rms(prec ) = 0.23461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9575
8.3359 5.7868 3.2044 2.5720 2.2888 1.0798 1.0798 1.3463 1.3463 1.1185
1.1185 1.2375 1.0294 1.0294 1.0263 0.9491 0.9491 0.8473 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21969.56967161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22193979
PAW double counting = 18972.84839371 -18828.41323204
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -2132.81021621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27549222 eV
energy without entropy = -381.28708844 energy(sigma->0) = -381.27935763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5506133E-04 (-0.1948625E-06)
number of electron 183.9999935 magnetization
augmentation part 6.1514044 magnetization
Broyden mixing:
rms(total) = 0.20945E-03 rms(broyden)= 0.20942E-03
rms(prec ) = 0.23528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9881
8.5553 5.9631 3.5530 2.4913 2.4913 1.8462 1.2207 1.2207 1.0990 1.0990
1.3021 1.0656 1.0656 1.1084 1.1084 1.1058 0.8520 0.8520 0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21969.57785623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22187946
PAW double counting = 18973.02172592 -18828.58653860
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -2132.80205197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27554729 eV
energy without entropy = -381.28714350 energy(sigma->0) = -381.27941269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5364025E-04 (-0.2038395E-06)
number of electron 183.9999935 magnetization
augmentation part 6.1514089 magnetization
Broyden mixing:
rms(total) = 0.94514E-04 rms(broyden)= 0.94471E-04
rms(prec ) = 0.11309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0144
8.7569 6.1755 4.0261 2.5690 2.5690 2.0241 1.2664 1.2664 1.0872 1.0872
1.3328 1.3328 1.1242 1.1242 1.0681 1.0681 0.9410 0.9410 0.8470 0.8470
0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21969.59358537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22195560
PAW double counting = 18973.09818799 -18828.66297764
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -2132.78647564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27560093 eV
energy without entropy = -381.28719714 energy(sigma->0) = -381.27946633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2608144E-04 (-0.2446254E-06)
number of electron 183.9999935 magnetization
augmentation part 6.1513969 magnetization
Broyden mixing:
rms(total) = 0.20752E-03 rms(broyden)= 0.20743E-03
rms(prec ) = 0.21638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9886
8.7973 6.3514 4.2715 2.6048 2.6048 2.1054 1.1456 1.1456 1.0938 1.0938
1.4374 1.4374 1.0574 1.0574 1.0799 1.0799 1.0949 0.9666 0.8586 0.8586
0.8038 0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21969.59883181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22180835
PAW double counting = 18973.05226613 -18828.61699446
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -2132.78116935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27562701 eV
energy without entropy = -381.28722322 energy(sigma->0) = -381.27949241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7385937E-05 (-0.5844944E-07)
number of electron 183.9999935 magnetization
augmentation part 6.1513969 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15613.19399233
-Hartree energ DENC = -21969.59837748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22172699
PAW double counting = 18973.01062754 -18828.57532537
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -2132.78158020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27563439 eV
energy without entropy = -381.28723060 energy(sigma->0) = -381.27949980
--------------------------------------------------------------------------------------------------------
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 -57.5510 2 -57.3858 3 -57.9416 4 -57.5779 5 -57.1362
6 -57.9870 7 -93.0235 8 -93.4946 9 -92.9697 10 -92.7412
11 -92.7104 12 -93.1481 13 -93.5381 14 -93.1631 15 -92.8309
16 -92.8675 17 -79.3277 18 -79.6468 19 -80.4023 20 -80.2216
21 -79.6012 22 -79.8275 23 -80.4882 24 -80.2609 25 -71.8380
26 -72.1969 27 -72.1959 28 -71.9758 29 -72.4133 30 -72.2931
31 -41.6649 32 -41.5718 33 -43.3711 34 -41.1813 35 -41.1359
36 -41.2412 37 -41.7388 38 -41.7751 39 -41.7095 40 -44.7242
41 -44.6644 42 -39.6463 43 -39.6611 44 -39.7805 45 -39.6289
46 -39.6508 47 -39.7606 48 -42.8888 49 -42.9076 50 -43.1002
51 -43.7169 52 -41.6960 53 -41.6075 54 -43.6163 55 -41.2373
56 -42.1529 57 -41.5854 58 -41.7825 59 -41.8122 60 -41.7593
61 -44.8103 62 -44.7031 63 -39.9445 64 -39.8842 65 -39.8465
66 -39.8492 67 -39.7798 68 -39.8765 69 -43.1106 70 -43.1171
71 -43.0103 72 -43.0252
E-fermi : -4.5149 XC(G=0): -1.0168 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0437 2.00000
2 -24.9786 2.00000
3 -24.4893 2.00000
4 -24.4234 2.00000
5 -24.2112 2.00000
6 -24.0103 2.00000
7 -23.6982 2.00000
8 -23.4774 2.00000
9 -21.3208 2.00000
10 -20.6171 2.00000
11 -20.4117 2.00000
12 -20.3568 2.00000
13 -19.6014 2.00000
14 -19.5103 2.00000
15 -17.2448 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
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0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
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0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.634
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 4855.72069 4805.51020 5951.95034 767.15048 -464.02216 1220.65768
Hartree 6780.35463 6958.08970 8231.15799 660.85377 -394.51488 1148.84202
E(xc) -724.31136 -725.06825 -724.69738 0.29780 -0.26439 0.21391
Local -13624.66212-13754.54468-16151.53276 -1421.98560 835.40160 -2370.02324
n-local -65.78159 -62.67511 -64.78003 -0.75023 -0.86252 -2.09318
augment 10.90791 10.15664 10.06872 -0.28505 1.52581 0.00965
Kinetic 2752.85655 2745.62797 2727.69856 -3.90443 23.81730 8.61876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1525454 -10.1407748 -7.3718171 1.3767463 1.0807515 6.2255968
in kB -0.3831955 -1.8052577 -1.3123287 0.2450880 0.1923951 1.1082789
external PRESSURE = -1.1669273 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.404E+02 -.596E+02 -.315E+02 -.426E-13 -.341E-12 0.284E-12 -.404E+02 0.596E+02 0.315E+02 0.161E-04 0.236E-03 0.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.69435 10.50756 5.08627 -0.015857 0.008525 0.000680
8.25332 7.90429 4.35336 -0.005309 0.003140 -0.005205
4.34737 9.08351 3.60501 -0.007966 -0.000634 -0.003056
19.11156 12.80853 7.10432 0.100915 -0.016258 -0.068920
16.21378 11.65460 7.12070 2.753056 0.503824 1.912999
17.61328 15.55027 7.10202 0.003161 0.020141 -0.008016
8.31258 9.76825 4.45851 0.025186 0.011987 0.018269
5.29316 10.67806 3.87172 0.003457 0.000530 -0.008639
11.05588 10.75180 5.59951 0.071600 -0.040443 -0.030649
13.73172 9.46317 5.61155 -0.603876 0.002992 -0.427643
11.48669 8.40993 7.46603 0.033271 0.041452 -0.090432
17.92679 11.53171 6.38529 -0.054951 0.180596 0.451305
19.04052 14.54124 6.43129 0.022724 -0.034412 0.043995
18.83616 8.47938 6.33099 -0.002148 0.024262 -0.029883
16.88937 6.45155 5.27510 0.015890 -0.094619 -0.023852
16.73647 7.36962 8.20062 -0.146933 -0.012258 -0.171141
8.69130 10.43253 2.99242 -0.020656 -0.014726 -0.011332
9.51090 10.17360 5.52380 -0.032051 0.015594 -0.007147
6.02827 11.19392 2.45716 -0.006177 0.022350 -0.003552
4.23281 11.90143 4.27415 -0.009099 -0.019696 0.009452
17.85881 11.69729 4.74059 -0.109740 -0.044287 -0.071829
18.51734 10.03652 6.74935 0.010767 -0.035548 -0.018712
18.91091 14.32661 4.77453 0.011614 -0.017552 -0.030629
20.46992 15.36839 6.66645 -0.016318 0.010840 -0.003517
12.09826 9.49366 6.22404 0.024133 -0.027909 0.107649
10.61329 9.16661 8.74712 -0.009640 0.019375 0.013878
14.39088 11.05786 5.70434 -3.329962 -0.834444 -2.232295
17.47607 7.43545 6.60271 0.031896 0.028506 0.132920
17.79227 7.74462 9.50454 0.127061 0.003534 0.048705
17.94091 5.19762 4.71619 -0.016943 0.014113 0.006472
6.34579 9.93570 5.96388 0.002633 0.000269 -0.008904
6.92876 11.52433 5.44931 0.005957 -0.001118 -0.006448
7.92382 10.83226 2.53130 0.008098 -0.002580 -0.002845
8.09865 7.44562 5.34169 0.000549 -0.004649 -0.006241
9.20509 7.52486 3.95140 -0.000862 -0.006687 0.006087
7.45003 7.56237 3.68267 0.001426 0.000472 0.005982
3.55170 9.20672 2.85428 -0.000929 0.004398 -0.001413
3.88138 8.72820 4.53757 -0.002515 0.001284 0.003023
5.01960 8.28753 3.25061 -0.000257 -0.002044 0.000307
5.47394 11.65615 1.80855 0.000553 -0.002399 0.007920
3.38149 11.65387 4.66578 0.006421 -0.003860 0.000734
11.54783 11.15157 4.25049 -0.024450 0.006817 0.020620
11.02194 11.92952 6.51587 -0.003160 -0.000537 -0.000830
14.45202 8.41458 6.40079 -0.014814 0.108161 -0.044753
13.79472 9.11666 4.15927 0.052116 -0.051033 0.019029
10.54213 7.42654 6.86215 -0.005150 -0.006883 0.020868
12.67070 7.72525 8.05579 0.012197 -0.012047 0.002730
9.66460 9.49580 8.58312 -0.003532 -0.007007 0.004300
11.09402 9.77389 9.40762 -0.014905 -0.005905 -0.002739
15.07663 11.35614 5.01341 -0.110525 0.120221 -0.076739
14.56537 11.50033 6.60378 -2.078243 0.583672 -0.839384
18.98737 12.83933 8.20045 -0.018389 -0.014451 -0.018925
20.13338 12.43202 6.91741 0.031064 0.037389 0.000213
18.22779 12.54453 4.41356 0.008034 0.034518 -0.012738
16.21920 11.45509 8.20291 0.247222 0.149100 0.149297
15.55136 10.91568 6.64406 2.807491 -0.719804 1.069537
15.78116 12.65407 6.95846 0.142753 0.090345 0.054222
17.59090 16.55905 6.66144 -0.002785 -0.000323 -0.001497
17.67522 15.66077 8.19598 -0.000686 -0.001875 0.003782
16.65143 15.06692 6.87401 -0.004108 0.001570 0.003268
19.15246 15.07410 4.20523 0.001516 0.003269 -0.006951
20.47979 16.06939 7.33569 -0.001543 0.000570 -0.003185
19.18254 8.37805 4.88002 -0.000095 -0.001002 0.001331
20.01146 8.07165 7.15275 0.005159 -0.001012 0.013891
15.63629 5.81082 5.76847 0.013255 0.005017 -0.002465
16.64469 7.30853 4.08145 -0.000844 0.011160 0.004244
15.62080 8.35743 8.29300 0.083585 -0.034248 0.096163
16.21978 5.98159 8.37590 0.011163 -0.006559 0.021586
17.98985 8.71645 9.72899 -0.008385 0.017190 0.016978
18.60268 7.16244 9.70089 0.023743 -0.011414 0.026907
18.67950 5.41860 4.05249 -0.003457 0.001081 -0.003662
18.22759 4.44205 5.33496 -0.012407 0.001961 -0.013177
-----------------------------------------------------------------------------------
total drift: 0.016971 -0.010571 -0.010345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.2756343937 eV
energy without entropy= -381.2872306032 energy(sigma->0) = -381.27949980
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.178
5 0.684 1.532 0.018 2.235
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.678 0.987 0.239 1.904
11 0.679 0.981 0.235 1.895
12 0.665 0.959 0.337 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.275 1.915
15 0.679 0.980 0.236 1.895
16 0.681 0.981 0.236 1.897
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.951 0.010 4.204
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.973 2.196 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.976 2.261 0.016 3.253
28 0.975 2.195 0.006 3.175
29 0.963 2.237 0.014 3.215
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.005 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.160 0.004 0.000 0.165
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
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 0.152
64 0.153 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 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.83 3.03 91.99
total amount of memory used by VASP MPI-rank0 563027. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 679.210
User time (sec): 611.757
System time (sec): 67.453
Elapsed time (sec): 680.194
Maximum memory used (kb): 1292740.
Average memory used (kb): N/A
Minor page faults: 344915
Major page faults: 0
Voluntary context switches: 11307