iterations/neb0_image09_iter64_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 11:24:38
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 0.226 0.524 0.348- 31 1.10 32 1.10 8 1.83 7 1.84
2 0.281 0.394 0.301- 34 1.10 35 1.10 36 1.11 7 1.86
3 0.151 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.86
4 0.665 0.650 0.465- 52 1.10 53 1.12 13 1.97 12 2.03
5 0.584 0.576 0.554- 55 1.13 57 1.14 56 1.16 12 1.90
6 0.586 0.773 0.463- 59 1.10 58 1.10 60 1.10 13 1.96
7 0.278 0.487 0.306- 17 1.66 18 1.69 1 1.84 2 1.86
8 0.181 0.534 0.267- 20 1.66 19 1.67 1 1.83 3 1.86
9 0.363 0.531 0.382- 43 1.44 18 1.65 42 1.71 25 1.76
10 0.438 0.462 0.319- 44 1.53 45 1.68 27 1.82 25 1.83
11 0.383 0.412 0.503- 46 1.44 47 1.47 26 1.73 25 1.83
12 0.617 0.579 0.447- 21 1.69 22 1.70 5 1.90 4 2.03
13 0.641 0.734 0.416- 23 1.67 24 1.67 6 1.96 4 1.97
14 0.629 0.423 0.413- 64 1.46 63 1.49 22 1.65 28 1.77
15 0.558 0.325 0.344- 66 1.49 65 1.50 30 1.74 28 1.81
16 0.555 0.368 0.540- 67 1.49 68 1.51 29 1.73 28 1.77
17 0.294 0.516 0.208- 33 0.98 7 1.66
18 0.309 0.517 0.391- 9 1.65 7 1.69
19 0.207 0.561 0.175- 40 0.97 8 1.67
20 0.146 0.594 0.296- 41 0.97 8 1.66
21 0.580 0.596 0.366- 54 1.05 12 1.69
22 0.639 0.501 0.440- 14 1.65 12 1.70
23 0.630 0.722 0.309- 61 0.97 13 1.67
24 0.678 0.796 0.423- 62 0.96 13 1.67
25 0.391 0.454 0.397- 9 1.76 11 1.83 10 1.83
26 0.359 0.456 0.590- 48 1.01 49 1.02 11 1.73
27 0.426 0.539 0.258- 50 1.09 10 1.82
28 0.578 0.378 0.433- 16 1.77 14 1.77 15 1.81
29 0.592 0.385 0.626- 69 1.00 70 1.03 16 1.73
30 0.591 0.262 0.304- 71 1.02 72 1.02 15 1.74
31 0.217 0.496 0.407- 1 1.10
32 0.238 0.574 0.371- 1 1.10
33 0.271 0.541 0.176- 17 0.98
34 0.276 0.371 0.367- 2 1.10
35 0.313 0.375 0.275- 2 1.10
36 0.255 0.376 0.256- 2 1.11
37 0.124 0.459 0.200- 3 1.10
38 0.136 0.436 0.312- 3 1.10
39 0.173 0.413 0.227- 3 1.10
40 0.188 0.583 0.131- 19 0.97
41 0.118 0.579 0.324- 20 0.97
42 0.369 0.556 0.274- 9 1.71
43 0.376 0.586 0.440- 9 1.44
44 0.480 0.470 0.375- 10 1.53
45 0.440 0.392 0.257- 10 1.68
46 0.353 0.357 0.487- 11 1.44
47 0.425 0.388 0.542- 11 1.47
48 0.328 0.474 0.587- 26 1.01
49 0.375 0.485 0.635- 26 1.02
50 0.440 0.580 0.295- 27 1.09
51 0.363 0.617 0.275-
52 0.660 0.656 0.538- 4 1.10
53 0.701 0.660 0.473- 4 1.12
54 0.589 0.622 0.308- 21 1.05
55 0.597 0.618 0.598- 5 1.13
56 0.583 0.532 0.605- 5 1.16
57 0.548 0.575 0.529- 5 1.14
58 0.583 0.824 0.433- 6 1.10
59 0.584 0.782 0.535- 6 1.10
60 0.553 0.750 0.446- 6 1.10
61 0.631 0.756 0.263- 23 0.97
62 0.680 0.818 0.480- 24 0.96
63 0.634 0.415 0.315- 14 1.49
64 0.665 0.392 0.465- 14 1.46
65 0.516 0.291 0.376- 15 1.50
66 0.548 0.367 0.264- 15 1.49
67 0.519 0.418 0.562- 16 1.49
68 0.536 0.299 0.549- 16 1.51
69 0.595 0.433 0.643- 29 1.00
70 0.620 0.359 0.642- 29 1.03
71 0.616 0.272 0.259- 30 1.02
72 0.600 0.221 0.341- 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)
0.225937290 0.524484130 0.347510920
0.281131940 0.393637510 0.301297440
0.150988620 0.452957810 0.249423090
0.664652590 0.649933280 0.465249060
0.583888770 0.575909580 0.554460160
0.585672180 0.773412320 0.462512280
0.277983940 0.486655340 0.306270540
0.180704690 0.533781900 0.267071460
0.363098480 0.530907780 0.382303840
0.437911870 0.462083660 0.318884400
0.383185110 0.411830420 0.503370660
0.616843310 0.579300220 0.446724080
0.640748450 0.733754790 0.416408700
0.628549880 0.422542000 0.413299820
0.557669800 0.325409870 0.344488480
0.554893680 0.368286820 0.540232950
0.293898230 0.515624010 0.207800940
0.309151560 0.516953030 0.390986930
0.206637430 0.561305620 0.175328940
0.145641040 0.593823320 0.296498710
0.579580090 0.596185390 0.365679430
0.638595760 0.501042780 0.439550140
0.629501180 0.721512180 0.308736320
0.677954950 0.795894760 0.423108570
0.391241380 0.454384090 0.396938930
0.359161200 0.455985340 0.589965900
0.426028800 0.538772610 0.258187670
0.578368100 0.378279970 0.433152580
0.592015130 0.385070420 0.625595970
0.591169070 0.261507140 0.303688900
0.217037950 0.495680410 0.407285920
0.237612110 0.573688960 0.370603870
0.270514150 0.540973280 0.176474700
0.275924170 0.370577610 0.367165980
0.313122010 0.375219010 0.274759390
0.254718330 0.375687940 0.255810470
0.124468460 0.459053310 0.199554560
0.135667200 0.436343610 0.312371370
0.173306760 0.412683350 0.226793760
0.187896650 0.582918660 0.130740800
0.117999800 0.578852760 0.324071500
0.369212930 0.555711790 0.273868590
0.375883460 0.585731920 0.439549920
0.480234920 0.469873050 0.375363920
0.439783850 0.391979780 0.256838500
0.352706000 0.357378780 0.486993790
0.425156750 0.387745540 0.541633320
0.327844780 0.473793690 0.587123550
0.375150290 0.485410010 0.635203570
0.440339920 0.580386110 0.295101140
0.363109270 0.616599500 0.274562340
0.659989920 0.656138080 0.537790860
0.701351530 0.659500740 0.473257070
0.588774660 0.622155530 0.307550530
0.596574310 0.617506990 0.598376730
0.582524880 0.531745480 0.604767220
0.547933750 0.575373190 0.529006870
0.582678320 0.823648130 0.432544060
0.584463330 0.782345460 0.534546300
0.553301050 0.750226350 0.445919320
0.631091310 0.756182500 0.263357110
0.679830280 0.817701660 0.479864040
0.633549600 0.414668810 0.315036730
0.664586190 0.392444790 0.465160850
0.515942980 0.291296190 0.375761840
0.548443870 0.367019760 0.263869660
0.519337850 0.418000760 0.561766650
0.536081260 0.298702090 0.548850930
0.594559480 0.433216080 0.643425740
0.620412650 0.358776120 0.642251330
0.615526000 0.271754300 0.258654110
0.600230400 0.221383080 0.341451220
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)
0.22593729 0.52448413 0.34751092
0.28113194 0.39363751 0.30129744
0.15098862 0.45295781 0.24942309
0.66465259 0.64993328 0.46524906
0.58388877 0.57590958 0.55446016
0.58567218 0.77341232 0.46251228
0.27798394 0.48665534 0.30627054
0.18070469 0.53378190 0.26707146
0.36309848 0.53090778 0.38230384
0.43791187 0.46208366 0.31888440
0.38318511 0.41183042 0.50337066
0.61684331 0.57930022 0.44672408
0.64074845 0.73375479 0.41640870
0.62854988 0.42254200 0.41329982
0.55766980 0.32540987 0.34448848
0.55489368 0.36828682 0.54023295
0.29389823 0.51562401 0.20780094
0.30915156 0.51695303 0.39098693
0.20663743 0.56130562 0.17532894
0.14564104 0.59382332 0.29649871
0.57958009 0.59618539 0.36567943
0.63859576 0.50104278 0.43955014
0.62950118 0.72151218 0.30873632
0.67795495 0.79589476 0.42310857
0.39124138 0.45438409 0.39693893
0.35916120 0.45598534 0.58996590
0.42602880 0.53877261 0.25818767
0.57836810 0.37827997 0.43315258
0.59201513 0.38507042 0.62559597
0.59116907 0.26150714 0.30368890
0.21703795 0.49568041 0.40728592
0.23761211 0.57368896 0.37060387
0.27051415 0.54097328 0.17647470
0.27592417 0.37057761 0.36716598
0.31312201 0.37521901 0.27475939
0.25471833 0.37568794 0.25581047
0.12446846 0.45905331 0.19955456
0.13566720 0.43634361 0.31237137
0.17330676 0.41268335 0.22679376
0.18789665 0.58291866 0.13074080
0.11799980 0.57885276 0.32407150
0.36921293 0.55571179 0.27386859
0.37588346 0.58573192 0.43954992
0.48023492 0.46987305 0.37536392
0.43978385 0.39197978 0.25683850
0.35270600 0.35737878 0.48699379
0.42515675 0.38774554 0.54163332
0.32784478 0.47379369 0.58712355
0.37515029 0.48541001 0.63520357
0.44033992 0.58038611 0.29510114
0.36310927 0.61659950 0.27456234
0.65998992 0.65613808 0.53779086
0.70135153 0.65950074 0.47325707
0.58877466 0.62215553 0.30755053
0.59657431 0.61750699 0.59837673
0.58252488 0.53174548 0.60476722
0.54793375 0.57537319 0.52900687
0.58267832 0.82364813 0.43254406
0.58446333 0.78234546 0.53454630
0.55330105 0.75022635 0.44591932
0.63109131 0.75618250 0.26335711
0.67983028 0.81770166 0.47986404
0.63354960 0.41466881 0.31503673
0.66458619 0.39244479 0.46516085
0.51594298 0.29129619 0.37576184
0.54844387 0.36701976 0.26386966
0.51933785 0.41800076 0.56176665
0.53608126 0.29870209 0.54885093
0.59455948 0.43321608 0.64342574
0.62041265 0.35877612 0.64225133
0.61552600 0.27175430 0.25865411
0.60023040 0.22138308 0.34145122
position of ions in cartesian coordinates (Angst):
6.77811870 10.48968260 5.21266380
8.43395820 7.87275020 4.51946160
4.52965860 9.05915620 3.74134635
19.93957770 12.99866560 6.97873590
17.51666310 11.51819160 8.31690240
17.57016540 15.46824640 6.93768420
8.33951820 9.73310680 4.59405810
5.42114070 10.67563800 4.00607190
10.89295440 10.61815560 5.73455760
13.13735610 9.24167320 4.78326600
11.49555330 8.23660840 7.55055990
18.50529930 11.58600440 6.70086120
19.22245350 14.67509580 6.24613050
18.85649640 8.45084000 6.19949730
16.73009400 6.50819740 5.16732720
16.64681040 7.36573640 8.10349425
8.81694690 10.31248020 3.11701410
9.27454680 10.33906060 5.86480395
6.19912290 11.22611240 2.62993410
4.36923120 11.87646640 4.44748065
17.38740270 11.92370780 5.48519145
19.15787280 10.02085560 6.59325210
18.88503540 14.43024360 4.63104480
20.33864850 15.91789520 6.34662855
11.73724140 9.08768180 5.95408395
10.77483600 9.11970680 8.84948850
12.78086400 10.77545220 3.87281505
17.35104300 7.56559940 6.49728870
17.76045390 7.70140840 9.38393955
17.73507210 5.23014280 4.55533350
6.51113850 9.91360820 6.10928880
7.12836330 11.47377920 5.55905805
8.11542450 10.81946560 2.64712050
8.27772510 7.41155220 5.50748970
9.39366030 7.50438020 4.12139085
7.64154990 7.51375880 3.83715705
3.73405380 9.18106620 2.99331840
4.07001600 8.72687220 4.68557055
5.19920280 8.25366700 3.40190640
5.63689950 11.65837320 1.96111200
3.53999400 11.57705520 4.86107250
11.07638790 11.11423580 4.10802885
11.27650380 11.71463840 6.59324880
14.40704760 9.39746100 5.63045880
13.19351550 7.83959560 3.85257750
10.58118000 7.14757560 7.30490685
12.75470250 7.75491080 8.12449980
9.83534340 9.47587380 8.80685325
11.25450870 9.70820020 9.52805355
13.21019760 11.60772220 4.42651710
10.89327810 12.33199000 4.11843510
19.79969760 13.12276160 8.06686290
21.04054590 13.19001480 7.09885605
17.66323980 12.44311060 4.61325795
17.89722930 12.35013980 8.97565095
17.47574640 10.63490960 9.07150830
16.43801250 11.50746380 7.93510305
17.48034960 16.47296260 6.48816090
17.53389990 15.64690920 8.01819450
16.59903150 15.00452700 6.68878980
18.93273930 15.12365000 3.95035665
20.39490840 16.35403320 7.19796060
19.00648800 8.29337620 4.72555095
19.93758570 7.84889580 6.97741275
15.47828940 5.82592380 5.63642760
16.45331610 7.34039520 3.95804490
15.58013550 8.36001520 8.42649975
16.08243780 5.97404180 8.23276395
17.83678440 8.66432160 9.65138610
18.61237950 7.17552240 9.63376995
18.46578000 5.43508600 3.87981165
18.00691200 4.42766160 5.12176830
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2390
Maximum index for augmentation-charges 1422 (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) : 0.1424266E+04 (-0.4400522E+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 = 14812.25850186
-Hartree energ DENC = -20370.72604961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.73348132
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04711267
eigenvalues EBANDS = -1084.80274333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1424.26602976 eV
energy without entropy = 1424.31314242 energy(sigma->0) = 1424.28173398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1198736E+04 (-0.1124827E+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 = 14812.25850186
-Hartree energ DENC = -20370.72604961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.73348132
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04246366
eigenvalues EBANDS = -2283.62864466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.52970475 eV
energy without entropy = 225.48724109 energy(sigma->0) = 225.51555020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5837487E+03 (-0.5790643E+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 = 14812.25850186
-Hartree energ DENC = -20370.72604961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.73348132
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2867.34645583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.21897427 eV
energy without entropy = -358.23057008 energy(sigma->0) = -358.22283954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6556354E+02 (-0.6518701E+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 = 14812.25850186
-Hartree energ DENC = -20370.72604961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.73348132
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2932.90999503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.78251346 eV
energy without entropy = -423.79410927 energy(sigma->0) = -423.78637873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1489408E+01 (-0.1485887E+01)
number of electron 184.0000148 magnetization
augmentation part 8.1774652 magnetization
Broyden mixing:
rms(total) = 0.41509E+01 rms(broyden)= 0.41484E+01
rms(prec ) = 0.43143E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -20370.72604961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.73348132
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2934.39940286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.27192129 eV
energy without entropy = -425.28351710 energy(sigma->0) = -425.27578656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4415903E+02 (-0.1589265E+02)
number of electron 184.0000125 magnetization
augmentation part 6.1284968 magnetization
Broyden mixing:
rms(total) = 0.20635E+01 rms(broyden)= 0.20623E+01
rms(prec ) = 0.21033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
1.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -20790.18047683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.52723775
PAW double counting = 9810.97952576 -9665.17970895
entropy T*S EENTRO = 0.01161879
eigenvalues EBANDS = -2490.77129874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.11289477 eV
energy without entropy = -381.12451357 energy(sigma->0) = -381.11676771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3068290E+01 (-0.1804820E+01)
number of electron 184.0000124 magnetization
augmentation part 6.0016758 magnetization
Broyden mixing:
rms(total) = 0.10624E+01 rms(broyden)= 0.10620E+01
rms(prec ) = 0.10920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
1.0569 1.3110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -20897.84728877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.86348878
PAW double counting = 13871.12636848 -13725.69226955
entropy T*S EENTRO = 0.01611445
eigenvalues EBANDS = -2386.01122577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.04460493 eV
energy without entropy = -378.06071938 energy(sigma->0) = -378.04997641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1520127E+01 (-0.4648139E+00)
number of electron 184.0000125 magnetization
augmentation part 5.9730101 magnetization
Broyden mixing:
rms(total) = 0.53187E+00 rms(broyden)= 0.53154E+00
rms(prec ) = 0.55264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
1.9273 1.2161 0.7611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -20979.01019630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23816444
PAW double counting = 16056.39233358 -15911.21601803
entropy T*S EENTRO = 0.01159817
eigenvalues EBANDS = -2307.44056679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.52447748 eV
energy without entropy = -376.53607565 energy(sigma->0) = -376.52834354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5935538E+00 (-0.1759060E+00)
number of electron 184.0000124 magnetization
augmentation part 6.0263022 magnetization
Broyden mixing:
rms(total) = 0.15041E+00 rms(broyden)= 0.15008E+00
rms(prec ) = 0.17037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
2.2900 1.0936 1.0936 0.6899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21039.82667376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.30044189
PAW double counting = 17360.92943587 -17215.86846308
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -2248.97746798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.93092365 eV
energy without entropy = -375.94251960 energy(sigma->0) = -375.93478897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1405399E+00 (-0.2773878E-01)
number of electron 184.0000124 magnetization
augmentation part 5.9938323 magnetization
Broyden mixing:
rms(total) = 0.78852E-01 rms(broyden)= 0.78821E-01
rms(prec ) = 0.95236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.1750 1.5645 1.0560 1.0560 0.6795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21078.18884205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.82558676
PAW double counting = 17762.62165470 -17617.62247512
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -2211.93811136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.79038374 eV
energy without entropy = -375.80197961 energy(sigma->0) = -375.79424903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3527252E-01 (-0.4768278E-02)
number of electron 184.0000124 magnetization
augmentation part 5.9847071 magnetization
Broyden mixing:
rms(total) = 0.49503E-01 rms(broyden)= 0.49488E-01
rms(prec ) = 0.64339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
2.2891 2.2891 1.1058 1.1058 0.6949 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21098.46953207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.18637407
PAW double counting = 17713.63075816 -17568.56680995
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2192.04770471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.75511122 eV
energy without entropy = -375.76670706 energy(sigma->0) = -375.75897650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2301470E-01 (-0.1825567E-02)
number of electron 184.0000124 magnetization
augmentation part 5.9884573 magnetization
Broyden mixing:
rms(total) = 0.21801E-01 rms(broyden)= 0.21789E-01
rms(prec ) = 0.36339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
2.6013 2.6013 1.0918 1.0918 0.7010 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21119.56189518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.52715543
PAW double counting = 17671.28641574 -17526.16826340
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2171.32731239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.73209652 eV
energy without entropy = -375.74369235 energy(sigma->0) = -375.73596180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3028358E-02 (-0.1147853E-02)
number of electron 184.0000123 magnetization
augmentation part 5.9859336 magnetization
Broyden mixing:
rms(total) = 0.16059E-01 rms(broyden)= 0.16053E-01
rms(prec ) = 0.25988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
2.7117 2.7117 1.2286 1.2286 1.0670 1.0670 0.7031 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21135.80658872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.76652409
PAW double counting = 17646.04252026 -17500.90069925
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2155.34262782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.72906816 eV
energy without entropy = -375.74066399 energy(sigma->0) = -375.73293344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1184243E-01 (-0.7966454E-03)
number of electron 184.0000124 magnetization
augmentation part 5.9846711 magnetization
Broyden mixing:
rms(total) = 0.10827E-01 rms(broyden)= 0.10822E-01
rms(prec ) = 0.16971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
3.4825 2.5854 2.0448 0.7014 1.0122 1.0122 0.9985 1.0281 1.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21149.50549076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.88906623
PAW double counting = 17625.63436755 -17480.48036868
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2141.79028821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.74091059 eV
energy without entropy = -375.75250642 energy(sigma->0) = -375.74477587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1090033E-01 (-0.4514497E-03)
number of electron 184.0000124 magnetization
augmentation part 5.9834917 magnetization
Broyden mixing:
rms(total) = 0.77621E-02 rms(broyden)= 0.77580E-02
rms(prec ) = 0.10763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6622
4.6284 2.5530 2.4322 1.1240 1.1240 0.7033 1.0620 1.0620 1.0033 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21160.88348673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.99108768
PAW double counting = 17619.56534782 -17474.40532562
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2130.53123736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.75181092 eV
energy without entropy = -375.76340675 energy(sigma->0) = -375.75567620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8563590E-02 (-0.3033204E-03)
number of electron 184.0000123 magnetization
augmentation part 5.9839445 magnetization
Broyden mixing:
rms(total) = 0.52151E-02 rms(broyden)= 0.52107E-02
rms(prec ) = 0.67721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
5.4326 2.5490 2.5490 0.7028 1.1843 1.1843 1.1207 1.1207 0.9896 0.9488
0.9488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21167.10442323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02654583
PAW double counting = 17621.37953779 -17476.21614892
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2124.35768927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.76037451 eV
energy without entropy = -375.77197034 energy(sigma->0) = -375.76423979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7775085E-02 (-0.5779147E-04)
number of electron 184.0000123 magnetization
augmentation part 5.9843561 magnetization
Broyden mixing:
rms(total) = 0.38535E-02 rms(broyden)= 0.38523E-02
rms(prec ) = 0.48672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7345
5.9108 2.7889 2.4787 1.3783 1.3783 1.0878 1.0878 0.7031 1.0479 0.9046
1.0235 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21169.26448774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02422943
PAW double counting = 17627.00422124 -17481.83818446
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2122.20573134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.76814960 eV
energy without entropy = -375.77974542 energy(sigma->0) = -375.77201487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5581415E-02 (-0.3624540E-04)
number of electron 184.0000123 magnetization
augmentation part 5.9839684 magnetization
Broyden mixing:
rms(total) = 0.22354E-02 rms(broyden)= 0.22343E-02
rms(prec ) = 0.30552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8006
6.6782 3.0948 2.1613 2.1613 1.3111 1.3111 1.0409 1.0409 1.0811 1.0811
0.7030 0.8718 0.8718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21170.40099102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02290809
PAW double counting = 17632.48540143 -17487.31944814
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2121.07340465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.77373101 eV
energy without entropy = -375.78532684 energy(sigma->0) = -375.77759629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5205673E-02 (-0.3046296E-04)
number of electron 184.0000123 magnetization
augmentation part 5.9837209 magnetization
Broyden mixing:
rms(total) = 0.16677E-02 rms(broyden)= 0.16671E-02
rms(prec ) = 0.21077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8275
7.1389 3.5163 2.3886 2.3886 1.1039 1.1039 1.1757 1.1757 1.0520 1.0520
0.7029 1.0345 0.8757 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21171.17750170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.01376709
PAW double counting = 17634.60530991 -17489.43900190
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2120.29331336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.77893669 eV
energy without entropy = -375.79053251 energy(sigma->0) = -375.78280196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2248946E-02 (-0.1080639E-04)
number of electron 184.0000123 magnetization
augmentation part 5.9837666 magnetization
Broyden mixing:
rms(total) = 0.10268E-02 rms(broyden)= 0.10263E-02
rms(prec ) = 0.13405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8559
7.5420 3.7068 2.4079 2.4079 1.1639 1.1639 1.2862 1.2862 1.1046 1.1046
0.7030 1.0560 1.0560 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21171.50606293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.01077032
PAW double counting = 17636.60059206 -17491.43431107
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2119.96397729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.78118563 eV
energy without entropy = -375.79278146 energy(sigma->0) = -375.78505091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1626879E-02 (-0.8255049E-05)
number of electron 184.0000123 magnetization
augmentation part 5.9838823 magnetization
Broyden mixing:
rms(total) = 0.74202E-03 rms(broyden)= 0.74166E-03
rms(prec ) = 0.92332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
7.8863 4.4564 2.6364 2.6364 1.9916 1.1235 1.1235 1.0432 1.0432 0.7030
1.1089 1.1089 1.0743 0.9105 0.9105 0.9920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21171.61097772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.00611481
PAW double counting = 17634.42780393 -17489.26155831
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2119.85599850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.78281251 eV
energy without entropy = -375.79440834 energy(sigma->0) = -375.78667779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9183009E-03 (-0.4354297E-05)
number of electron 184.0000123 magnetization
augmentation part 5.9837872 magnetization
Broyden mixing:
rms(total) = 0.44707E-03 rms(broyden)= 0.44696E-03
rms(prec ) = 0.54561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
8.1649 4.9120 2.6726 2.6726 1.9558 1.1858 1.1858 1.3586 1.0537 1.0537
1.1222 1.1222 0.7030 1.0235 1.0235 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21171.74136759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.00618011
PAW double counting = 17634.24148810 -17489.07553467
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2119.72630005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.78373081 eV
energy without entropy = -375.79532664 energy(sigma->0) = -375.78759609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2603919E-03 (-0.9754685E-06)
number of electron 184.0000123 magnetization
augmentation part 5.9837539 magnetization
Broyden mixing:
rms(total) = 0.32523E-03 rms(broyden)= 0.32503E-03
rms(prec ) = 0.39478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9419
8.3076 5.4018 2.8387 2.5647 1.9808 1.1459 1.1459 1.0662 1.0662 1.4133
1.1048 1.1048 1.2194 0.7030 1.0509 1.0509 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21171.77571426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.00560327
PAW double counting = 17634.19782038 -17489.03190678
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2119.69159709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.78399121 eV
energy without entropy = -375.79558703 energy(sigma->0) = -375.78785648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1442577E-03 (-0.4980750E-06)
number of electron 184.0000123 magnetization
augmentation part 5.9837408 magnetization
Broyden mixing:
rms(total) = 0.23713E-03 rms(broyden)= 0.23705E-03
rms(prec ) = 0.28592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9407
8.4201 5.5497 2.8295 2.6044 1.9622 1.8870 1.1987 1.1987 1.1354 1.1354
1.0928 1.0928 1.1533 1.1533 0.7030 0.9925 0.9925 0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21171.79678970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.00586708
PAW double counting = 17634.26940178 -17489.10348148
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2119.67093641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.78413546 eV
energy without entropy = -375.79573129 energy(sigma->0) = -375.78800074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8857683E-04 (-0.4022395E-06)
number of electron 184.0000123 magnetization
augmentation part 5.9837649 magnetization
Broyden mixing:
rms(total) = 0.20430E-03 rms(broyden)= 0.20417E-03
rms(prec ) = 0.23428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9656
8.6109 5.7764 3.1821 2.4781 2.4781 2.0366 1.2107 1.2107 1.1722 1.1722
1.1001 1.1001 1.1953 1.1122 1.1122 0.7030 0.9421 0.9421 0.8889 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21171.80501171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.00571854
PAW double counting = 17634.20524725 -17489.03925752
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2119.66272388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.78422404 eV
energy without entropy = -375.79581986 energy(sigma->0) = -375.78808931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6441721E-04 (-0.2789919E-06)
number of electron 184.0000123 magnetization
augmentation part 5.9837623 magnetization
Broyden mixing:
rms(total) = 0.14083E-03 rms(broyden)= 0.14079E-03
rms(prec ) = 0.15770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9685
8.6188 6.1405 3.6319 2.5059 2.5059 1.9165 1.2329 1.2329 1.1841 1.1841
1.0720 1.0720 1.2626 1.1243 1.1243 0.7030 1.1193 1.0302 0.9364 0.8707
0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21171.81847439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.00583211
PAW double counting = 17634.19035568 -17489.02435423
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2119.64945091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.78428846 eV
energy without entropy = -375.79588428 energy(sigma->0) = -375.78815373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2240436E-04 (-0.1455590E-06)
number of electron 184.0000123 magnetization
augmentation part 5.9837497 magnetization
Broyden mixing:
rms(total) = 0.73364E-04 rms(broyden)= 0.73282E-04
rms(prec ) = 0.87134E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
8.6106 6.5431 4.0164 2.5312 2.5312 1.8766 1.3110 1.3110 1.1655 1.1655
1.4582 1.4582 1.0771 1.0771 1.0986 1.0986 0.7030 0.9738 0.9738 0.9426
0.8918 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21171.82367577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.00590922
PAW double counting = 17634.15037611 -17488.98437925
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2119.64434445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.78431086 eV
energy without entropy = -375.79590669 energy(sigma->0) = -375.78817614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1574479E-04 (-0.8222002E-07)
number of electron 184.0000123 magnetization
augmentation part 5.9837520 magnetization
Broyden mixing:
rms(total) = 0.48329E-04 rms(broyden)= 0.48291E-04
rms(prec ) = 0.57567E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9944
8.7490 6.8162 4.3841 2.7368 2.4582 1.9388 1.9388 1.2720 1.2720 1.1703
1.1703 1.0752 1.0752 0.7030 1.1479 1.1479 1.0415 1.0415 1.1028 0.8906
0.8906 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21171.82494075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.00582570
PAW double counting = 17634.13336924 -17488.96735319
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2119.64303088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.78432661 eV
energy without entropy = -375.79592243 energy(sigma->0) = -375.78819188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8521558E-05 (-0.4096863E-07)
number of electron 184.0000123 magnetization
augmentation part 5.9837520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14812.25850186
-Hartree energ DENC = -21171.82902352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.00583368
PAW double counting = 17634.15557820 -17488.98956216
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2119.63896461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.78433513 eV
energy without entropy = -375.79593095 energy(sigma->0) = -375.78820040
--------------------------------------------------------------------------------------------------------
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 -57.5758 2 -57.6933 3 -58.0689 4 -58.0280 5 -57.8541
6 -57.6129 7 -93.3560 8 -93.5050 9 -94.1614 10 -92.9732
11 -93.0388 12 -93.8825 13 -93.6438 14 -93.0763 15 -92.9077
16 -92.8604 17 -79.7277 18 -80.2137 19 -80.5734 20 -80.3530
21 -80.0769 22 -79.7148 23 -80.2016 24 -80.1474 25 -72.0517
26 -72.5144 27 -71.5829 28 -71.9929 29 -72.2685 30 -72.2722
31 -41.9034 32 -41.7387 33 -43.6915 34 -41.4237 35 -41.3580
36 -41.4944 37 -41.8802 38 -41.9307 39 -41.8677 40 -44.8286
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66 -39.7214 67 -39.7231 68 -39.8600 69 -43.1509 70 -42.8393
71 -42.9607 72 -42.9540
E-fermi : -4.3882 XC(G=0): -1.0417 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.6014 2.00000
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127 0.9790 0.00000
128 1.0059 0.00000
129 1.0730 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.540 0.001 0.003 0.000 -0.002 -0.010 -0.001
13.540 18.003 0.001 0.004 0.000 -0.003 -0.013 -0.002
0.001 0.001 -4.314 0.002 -0.003 8.440 -0.003 0.005
0.003 0.004 0.002 -4.313 0.000 -0.003 8.437 -0.001
0.000 0.000 -0.003 0.000 -4.308 0.005 -0.001 8.428
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-0.010 -0.013 -0.003 8.437 -0.001 0.006 -18.641 0.002
-0.001 -0.002 0.005 -0.001 8.428 -0.010 0.002 -18.622
total augmentation occupancy for first ion, spin component: 1
7.569 -3.255 0.068 0.165 0.047 0.010 0.027 0.009
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0.068 -0.047 1.604 -0.008 -0.006 0.140 -0.005 0.006
0.165 -0.135 -0.008 1.615 0.029 -0.005 0.137 0.002
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0.009 -0.005 0.006 0.002 0.130 0.001 0.000 0.011
------------------------ 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 4153.51005 4396.24894 6262.48700 378.17888 -565.47007 1138.15378
Hartree 6186.12127 6570.80756 8414.90243 359.29879 -485.34311 1053.22471
E(xc) -719.03111 -719.30990 -718.64767 0.05567 -0.51002 -0.05288
Local -12330.14193-12968.57777-16631.27727 -735.90085 1029.20667 -2181.03386
n-local -60.35588 -56.29537 -62.50775 -0.16769 1.80267 3.25824
augment 10.46049 10.38222 8.74494 -0.11038 1.50595 -0.77507
Kinetic 2729.98567 2726.18804 2687.51431 -6.71777 22.76276 -12.78019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6886976 -27.7935458 -26.0212589 -5.3633514 3.9548483 -0.0052857
in kB -2.9709170 -4.9477988 -4.6322968 -0.9547822 0.7040409 -0.0009410
external PRESSURE = -4.1836709 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)
-----------------------------------------------------------------------------------
6.77812 10.48968 5.21266 -0.234396 -0.090415 -0.039477
8.43396 7.87275 4.51946 -0.135981 -0.101260 0.024734
4.52966 9.05916 3.74135 -0.153499 0.033271 -0.081808
19.93958 12.99867 6.97874 -1.639915 1.142004 0.235052
17.51666 11.51819 8.31690 -0.872521 -0.619898 0.757000
17.57017 15.46825 6.93768 0.217530 -0.186276 -0.101075
8.33952 9.73311 4.59406 0.140257 -0.103831 0.126163
5.42114 10.67564 4.00607 0.067674 -0.107041 0.054224
10.89295 10.61816 5.73456 0.894798 -0.963427 -0.179528
13.13736 9.24167 4.78327 -0.055311 -0.146450 -0.537298
11.49555 8.23661 7.55056 0.170760 0.957754 -0.708600
18.50530 11.58600 6.70086 1.418533 -1.066173 0.413714
19.22245 14.67510 6.24613 -0.906763 0.211431 0.322699
18.85650 8.45084 6.19950 -0.231862 -0.410282 -0.167396
16.73009 6.50820 5.16733 0.217248 0.318587 0.023305
16.64681 7.36574 8.10349 0.288854 0.040595 0.173979
8.81695 10.31248 3.11701 -0.184539 0.002151 0.180613
9.27455 10.33906 5.86480 1.072434 0.071465 -0.730678
6.19912 11.22611 2.62993 -0.255152 0.135858 -0.249787
4.36923 11.87647 4.44748 -0.535136 0.019298 0.024587
17.38740 11.92371 5.48519 1.422916 1.241414 -1.538392
19.15787 10.02086 6.59325 -0.817508 1.277168 -0.426534
18.88504 14.43024 4.63104 0.336282 -0.350630 -0.215549
20.33865 15.91790 6.34663 0.082361 -0.564363 -0.584086
11.73724 9.08768 5.95408 0.330776 0.655085 0.285156
10.77484 9.11971 8.84949 0.197254 0.388268 0.103109
12.78086 10.77545 3.87282 -0.153559 -1.291976 2.222576
17.35104 7.56560 6.49729 -0.242399 -0.257714 -0.239310
17.76045 7.70141 9.38394 0.401730 -0.969435 -0.032797
17.73507 5.23014 4.55533 0.004085 0.072174 0.232500
6.51114 9.91361 6.10929 -0.234295 0.001207 0.063871
7.12836 11.47378 5.55906 -0.143784 0.093570 0.003017
8.11542 10.81947 2.64712 0.151195 -0.041753 0.147294
8.27773 7.41155 5.50749 -0.010807 -0.001173 -0.050815
9.39366 7.50438 4.12139 -0.041988 0.156702 0.045797
7.64155 7.51376 3.83716 0.081547 -0.026084 0.089072
3.73405 9.18107 2.99332 -0.098929 -0.118621 -0.042131
4.07002 8.72687 4.68557 -0.050650 -0.025307 -0.020619
5.19920 8.25367 3.40191 0.008191 0.086173 -0.010930
5.63690 11.65837 1.96111 0.154242 -0.063565 0.092699
3.53999 11.57706 4.86107 0.105907 0.166108 -0.079672
11.07639 11.11424 4.10803 1.071423 2.695468 -0.774030
11.27650 11.71464 6.59325 0.170706 0.515589 0.340948
14.40705 9.39746 5.63046 -0.337951 -0.342398 -0.369871
13.19352 7.83960 3.85258 -0.084320 1.853355 1.101414
10.58118 7.14758 7.30491 -0.545883 -0.696468 -0.235182
12.75470 7.75491 8.12450 0.515314 -0.093642 -0.106321
9.83534 9.47587 8.80685 -0.693495 -0.061880 -0.273278
11.25451 9.70820 9.52805 0.466137 -0.182629 -0.187005
13.21020 11.60772 4.42652 -0.775905 -1.345026 -0.784715
10.89328 12.33199 4.11844 -0.894029 -2.028386 0.560943
19.79970 13.12276 8.06686 -0.726937 0.095436 0.338145
21.04055 13.19001 7.09886 -0.285872 -1.073292 -1.394887
17.66324 12.44311 4.61326 -0.443698 -1.291869 2.556909
17.89723 12.35014 8.97565 -1.154728 -0.120579 -0.583884
17.47575 10.63491 9.07151 0.707158 0.830605 -1.563145
16.43801 11.50746 7.93510 0.899389 0.902178 0.851570
17.48035 16.47296 6.48816 0.316105 0.007009 -0.118692
17.53390 15.64691 8.01819 0.209406 -0.103046 0.270995
16.59903 15.00453 6.68879 0.361427 -0.434048 -0.082696
18.93274 15.12365 3.95036 0.050271 -0.026294 0.384944
20.39491 16.35403 7.19796 0.067100 0.355173 0.519224
19.00649 8.29338 4.72555 0.130880 -0.017146 -0.108562
19.93759 7.84890 6.97741 0.373332 -0.519793 0.121039
15.47829 5.82592 5.63643 0.180007 0.221107 0.175209
16.45332 7.34040 3.95804 0.044666 0.040222 0.135637
15.58014 8.36002 8.42650 -0.081118 0.010320 -0.257927
16.08244 5.97404 8.23276 0.180088 0.207487 -0.100244
17.83678 8.66432 9.65139 0.141116 0.582540 0.324923
18.61238 7.17552 9.63377 -0.570734 0.287591 -0.312394
18.46578 5.43509 3.87981 0.036578 0.099278 -0.046308
18.00691 4.42766 5.12177 -0.092008 0.068530 0.032565
-----------------------------------------------------------------------------------
total drift: 0.014774 0.034133 0.013296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -375.7843351277 eV
energy without entropy= -375.7959309523 energy(sigma->0) = -375.78820040
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.675 1.522 0.014 2.211
2 0.671 1.502 0.017 2.190
3 0.672 1.507 0.017 2.196
4 0.664 1.412 0.013 2.089
5 0.663 1.446 0.015 2.123
6 0.671 1.477 0.017 2.165
7 0.676 0.966 0.323 1.964
8 0.676 0.981 0.332 1.989
9 0.677 0.892 0.271 1.840
10 0.673 0.875 0.180 1.727
11 0.680 0.974 0.223 1.877
12 0.655 0.867 0.280 1.802
13 0.665 0.904 0.292 1.861
14 0.674 0.956 0.270 1.900
15 0.676 0.954 0.218 1.848
16 0.678 0.969 0.232 1.878
17 1.244 2.945 0.010 4.199
18 1.253 2.931 0.007 4.192
19 1.243 2.949 0.010 4.202
20 1.247 2.943 0.011 4.200
21 1.247 2.890 0.008 4.145
22 1.242 2.942 0.005 4.189
23 1.237 2.957 0.009 4.203
24 1.246 2.947 0.011 4.203
25 0.982 2.125 0.006 3.113
26 0.964 2.238 0.014 3.216
27 1.029 1.966 0.010 3.005
28 0.974 2.157 0.006 3.137
29 0.961 2.237 0.014 3.212
30 0.965 2.227 0.014 3.206
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.146 0.006 0.000 0.152
34 0.161 0.002 0.000 0.164
35 0.160 0.002 0.000 0.162
36 0.161 0.002 0.000 0.163
37 0.162 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 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.114 0.001 0.000 0.116
43 0.155 0.001 0.000 0.156
44 0.146 0.001 0.000 0.147
45 0.132 0.000 0.000 0.132
46 0.158 0.001 0.000 0.159
47 0.154 0.001 0.000 0.154
48 0.165 0.004 0.000 0.169
49 0.161 0.004 0.000 0.165
50 0.147 0.003 0.000 0.150
51 0.114 0.000 0.000 0.114
52 0.161 0.002 0.000 0.163
53 0.152 0.002 0.000 0.154
54 0.130 0.004 0.000 0.134
55 0.156 0.002 0.000 0.158
56 0.150 0.002 0.000 0.152
57 0.152 0.002 0.000 0.154
58 0.161 0.002 0.000 0.164
59 0.164 0.002 0.000 0.166
60 0.160 0.002 0.000 0.163
61 0.152 0.006 0.000 0.158
62 0.159 0.006 0.000 0.165
63 0.153 0.001 0.000 0.154
64 0.156 0.001 0.000 0.157
65 0.150 0.001 0.000 0.150
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.152
68 0.150 0.001 0.000 0.150
69 0.165 0.004 0.000 0.170
70 0.157 0.004 0.000 0.161
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.01 54.76 2.85 90.63
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 678.792
User time (sec): 612.215
System time (sec): 66.577
Elapsed time (sec): 681.992
Maximum memory used (kb): 1292456.
Average memory used (kb): N/A
Minor page faults: 348092
Major page faults: 0
Voluntary context switches: 12100