iterations/neb0_image06_iter13_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:06:09
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.359 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.419- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.581 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 70 1.01 69 1.01 16 1.73
30 0.689 0.629 0.633- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.494 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.463 0.488 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.502 0.420 0.418- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.339 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.01
70 0.648 0.619 0.274- 29 1.01
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 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)
0.358508970 0.535674090 0.423017980
0.371133070 0.426671360 0.569424520
0.462231410 0.521793570 0.412047400
0.583436230 0.347047770 0.308895200
0.520195100 0.387603280 0.463186020
0.506582900 0.247329750 0.267328280
0.339441180 0.502606980 0.534026370
0.413336070 0.578666630 0.418550790
0.234216620 0.486222580 0.556690310
0.178583070 0.403214380 0.680012710
0.230192730 0.337529400 0.524161090
0.578990430 0.380155380 0.426051300
0.567475990 0.257969440 0.290931550
0.644990150 0.500340280 0.459577190
0.636065340 0.609216150 0.596999240
0.605570340 0.635212450 0.407741460
0.342787960 0.562870440 0.609295060
0.286608310 0.480536320 0.526078070
0.415342020 0.622239930 0.514100370
0.413888740 0.629165630 0.330582270
0.607609720 0.331384610 0.494023060
0.601234430 0.455584670 0.430840020
0.582650370 0.219286410 0.385209220
0.597201810 0.221039630 0.211062650
0.214607520 0.407531760 0.588148910
0.231425600 0.349805910 0.410532070
0.131053860 0.451506320 0.672855960
0.629458760 0.581433310 0.486605700
0.616737150 0.615825840 0.297738460
0.688686710 0.628988280 0.633366930
0.358099650 0.495244800 0.372967970
0.333572910 0.572751260 0.400975000
0.366529690 0.595048260 0.596220120
0.367804060 0.385661810 0.520945910
0.358468920 0.408593910 0.633934310
0.406848820 0.437641380 0.577712390
0.494429030 0.548029630 0.411904110
0.460964530 0.490469990 0.351938000
0.462840030 0.488085950 0.469592300
0.440623990 0.651540620 0.524124090
0.442432870 0.637548850 0.302346810
0.228485380 0.531901700 0.634651540
0.208751760 0.512822690 0.478967560
0.165707500 0.331514390 0.688148060
0.201628990 0.427576420 0.761893830
0.276117900 0.315854180 0.549068000
0.197067830 0.284130830 0.544486380
0.257838660 0.373896400 0.382648600
0.202940980 0.360584870 0.376585970
0.130876230 0.499116530 0.696560570
0.108393290 0.445576060 0.623038360
0.564013160 0.378796770 0.262919070
0.618753030 0.352171950 0.289290140
0.605762850 0.284298100 0.476426340
0.501558470 0.419857710 0.417727150
0.518315070 0.410428900 0.529677940
0.502757400 0.339372180 0.465205410
0.497262630 0.194210610 0.262723810
0.497308540 0.271467250 0.203965640
0.486176960 0.270185990 0.320127690
0.585468510 0.170945790 0.382980790
0.583977660 0.216925370 0.152324270
0.667051250 0.471671440 0.540263850
0.676726170 0.500064280 0.382908780
0.608476340 0.671239840 0.603560810
0.619634800 0.556216130 0.658587770
0.555809920 0.634367270 0.415180170
0.622572970 0.704075500 0.425609330
0.600353630 0.577479520 0.267910070
0.648234880 0.619453420 0.273716560
0.710178010 0.591726260 0.651143530
0.705774120 0.668128970 0.606047160
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)
0.35850897 0.53567409 0.42301798
0.37113307 0.42667136 0.56942452
0.46223141 0.52179357 0.41204740
0.58343623 0.34704777 0.30889520
0.52019510 0.38760328 0.46318602
0.50658290 0.24732975 0.26732828
0.33944118 0.50260698 0.53402637
0.41333607 0.57866663 0.41855079
0.23421662 0.48622258 0.55669031
0.17858307 0.40321438 0.68001271
0.23019273 0.33752940 0.52416109
0.57899043 0.38015538 0.42605130
0.56747599 0.25796944 0.29093155
0.64499015 0.50034028 0.45957719
0.63606534 0.60921615 0.59699924
0.60557034 0.63521245 0.40774146
0.34278796 0.56287044 0.60929506
0.28660831 0.48053632 0.52607807
0.41534202 0.62223993 0.51410037
0.41388874 0.62916563 0.33058227
0.60760972 0.33138461 0.49402306
0.60123443 0.45558467 0.43084002
0.58265037 0.21928641 0.38520922
0.59720181 0.22103963 0.21106265
0.21460752 0.40753176 0.58814891
0.23142560 0.34980591 0.41053207
0.13105386 0.45150632 0.67285596
0.62945876 0.58143331 0.48660570
0.61673715 0.61582584 0.29773846
0.68868671 0.62898828 0.63336693
0.35809965 0.49524480 0.37296797
0.33357291 0.57275126 0.40097500
0.36652969 0.59504826 0.59622012
0.36780406 0.38566181 0.52094591
0.35846892 0.40859391 0.63393431
0.40684882 0.43764138 0.57771239
0.49442903 0.54802963 0.41190411
0.46096453 0.49046999 0.35193800
0.46284003 0.48808595 0.46959230
0.44062399 0.65154062 0.52412409
0.44243287 0.63754885 0.30234681
0.22848538 0.53190170 0.63465154
0.20875176 0.51282269 0.47896756
0.16570750 0.33151439 0.68814806
0.20162899 0.42757642 0.76189383
0.27611790 0.31585418 0.54906800
0.19706783 0.28413083 0.54448638
0.25783866 0.37389640 0.38264860
0.20294098 0.36058487 0.37658597
0.13087623 0.49911653 0.69656057
0.10839329 0.44557606 0.62303836
0.56401316 0.37879677 0.26291907
0.61875303 0.35217195 0.28929014
0.60576285 0.28429810 0.47642634
0.50155847 0.41985771 0.41772715
0.51831507 0.41042890 0.52967794
0.50275740 0.33937218 0.46520541
0.49726263 0.19421061 0.26272381
0.49730854 0.27146725 0.20396564
0.48617696 0.27018599 0.32012769
0.58546851 0.17094579 0.38298079
0.58397766 0.21692537 0.15232427
0.66705125 0.47167144 0.54026385
0.67672617 0.50006428 0.38290878
0.60847634 0.67123984 0.60356081
0.61963480 0.55621613 0.65858777
0.55580992 0.63436727 0.41518017
0.62257297 0.70407550 0.42560933
0.60035363 0.57747952 0.26791007
0.64823488 0.61945342 0.27371656
0.71017801 0.59172626 0.65114353
0.70577412 0.66812897 0.60604716
position of ions in cartesian coordinates (Angst):
10.75526910 10.71348180 6.34526970
11.13399210 8.53342720 8.54136780
13.86694230 10.43587140 6.18071100
17.50308690 6.94095540 4.63342800
15.60585300 7.75206560 6.94779030
15.19748700 4.94659500 4.00992420
10.18323540 10.05213960 8.01039555
12.40008210 11.57333260 6.27826185
7.02649860 9.72445160 8.35035465
5.35749210 8.06428760 10.20019065
6.90578190 6.75058800 7.86241635
17.36971290 7.60310760 6.39076950
17.02427970 5.15938880 4.36397325
19.34970450 10.00680560 6.89365785
19.08196020 12.18432300 8.95498860
18.16711020 12.70424900 6.11612190
10.28363880 11.25740880 9.13942590
8.59824930 9.61072640 7.89117105
12.46026060 12.44479860 7.71150555
12.41666220 12.58331260 4.95873405
18.22829160 6.62769220 7.41034590
18.03703290 9.11169340 6.46260030
17.47951110 4.38572820 5.77813830
17.91605430 4.42079260 3.16593975
6.43822560 8.15063520 8.82223365
6.94276800 6.99611820 6.15798105
3.93161580 9.03012640 10.09283940
18.88376280 11.62866620 7.29908550
18.50211450 12.31651680 4.46607690
20.66060130 12.57976560 9.50050395
10.74298950 9.90489600 5.59451955
10.00718730 11.45502520 6.01462500
10.99589070 11.90096520 8.94330180
11.03412180 7.71323620 7.81418865
10.75406760 8.17187820 9.50901465
12.20546460 8.75282760 8.66568585
14.83287090 10.96059260 6.17856165
13.82893590 9.80939980 5.27907000
13.88520090 9.76171900 7.04388450
13.21871970 13.03081240 7.86186135
13.27298610 12.75097700 4.53520215
6.85456140 10.63803400 9.51977310
6.26255280 10.25645380 7.18451340
4.97122500 6.63028780 10.32222090
6.04886970 8.55152840 11.42840745
8.28353700 6.31708360 8.23602000
5.91203490 5.68261660 8.16729570
7.73515980 7.47792800 5.73972900
6.08822940 7.21169740 5.64878955
3.92628690 9.98233060 10.44840855
3.25179870 8.91152120 9.34557540
16.92039480 7.57593540 3.94378605
18.56259090 7.04343900 4.33935210
18.17288550 5.68596200 7.14639510
15.04675410 8.39715420 6.26590725
15.54945210 8.20857800 7.94516910
15.08272200 6.78744360 6.97808115
14.91787890 3.88421220 3.94085715
14.91925620 5.42934500 3.05948460
14.58530880 5.40371980 4.80191535
17.56405530 3.41891580 5.74471185
17.51932980 4.33850740 2.28486405
20.01153750 9.43342880 8.10395775
20.30178510 10.00128560 5.74363170
18.25429020 13.42479680 9.05341215
18.58904400 11.12432260 9.87881655
16.67429760 12.68734540 6.22770255
18.67718910 14.08151000 6.38413995
18.01060890 11.54959040 4.01865105
19.44704640 12.38906840 4.10574840
21.30534030 11.83452520 9.76715295
21.17322360 13.36257940 9.09070740
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2396
Maximum index for augmentation-charges 4249 (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 : 306
total energy-change (2. order) : 0.1621405E+04 (-0.4228711E+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 = 15288.66653608
-Hartree energ DENC = -20804.56847680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02634590
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02053828
eigenvalues EBANDS = -932.59001841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1621.40487724 eV
energy without entropy = 1621.38433896 energy(sigma->0) = 1621.39803114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319909E+04 (-0.1241395E+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 = 15288.66653608
-Hartree energ DENC = -20804.56847680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02634590
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00350699
eigenvalues EBANDS = -2252.47453109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.49631929 eV
energy without entropy = 301.49982627 energy(sigma->0) = 301.49748828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6594515E+03 (-0.6550305E+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 = 15288.66653608
-Hartree energ DENC = -20804.56847680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02634590
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01317649
eigenvalues EBANDS = -2911.94274114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.95520729 eV
energy without entropy = -357.96838378 energy(sigma->0) = -357.95959945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7535306E+02 (-0.7507847E+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 = 15288.66653608
-Hartree energ DENC = -20804.56847680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02634590
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045314
eigenvalues EBANDS = -2987.31307654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30826604 eV
energy without entropy = -433.33871918 energy(sigma->0) = -433.31841709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1690643E+01 (-0.1688222E+01)
number of electron 184.0000012 magnetization
augmentation part 8.2965932 magnetization
Broyden mixing:
rms(total) = 0.42718E+01 rms(broyden)= 0.42692E+01
rms(prec ) = 0.44319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -20804.56847680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02634590
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03066267
eigenvalues EBANDS = -2989.00392889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99890885 eV
energy without entropy = -435.02957152 energy(sigma->0) = -435.00912974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4607684E+02 (-0.1506640E+02)
number of electron 184.0000008 magnetization
augmentation part 6.3984686 magnetization
Broyden mixing:
rms(total) = 0.20876E+01 rms(broyden)= 0.20868E+01
rms(prec ) = 0.21255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21231.41124441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36983860
PAW double counting = 10140.73456692 -9995.25957604
entropy T*S EENTRO = 0.04470368
eigenvalues EBANDS = -2536.30860296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92207254 eV
energy without entropy = -388.96677622 energy(sigma->0) = -388.93697376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3493075E+01 (-0.1270253E+01)
number of electron 184.0000008 magnetization
augmentation part 6.1044098 magnetization
Broyden mixing:
rms(total) = 0.10439E+01 rms(broyden)= 0.10436E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21371.68771927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57065114
PAW double counting = 15067.18302395 -14922.42947719
entropy T*S EENTRO = 0.04709397
eigenvalues EBANDS = -2400.02081180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42899753 eV
energy without entropy = -385.47609149 energy(sigma->0) = -385.44469552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425194E+01 (-0.2772471E+00)
number of electron 184.0000009 magnetization
augmentation part 6.2001635 magnetization
Broyden mixing:
rms(total) = 0.43073E+00 rms(broyden)= 0.43066E+00
rms(prec ) = 0.44911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
2.2531 1.0722 1.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21442.16317287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54561337
PAW double counting = 17315.41137283 -17170.87226739
entropy T*S EENTRO = 0.01788956
eigenvalues EBANDS = -2331.85148109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00380392 eV
energy without entropy = -384.02169348 energy(sigma->0) = -384.00976711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5696321E+00 (-0.6114493E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1723348 magnetization
Broyden mixing:
rms(total) = 0.10534E+00 rms(broyden)= 0.10525E+00
rms(prec ) = 0.12479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
2.2699 1.0405 1.0405 1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21521.61946279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.66911343
PAW double counting = 18979.46544359 -18835.22485971
entropy T*S EENTRO = 0.03698522
eigenvalues EBANDS = -2255.66963319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43417178 eV
energy without entropy = -383.47115700 energy(sigma->0) = -383.44650019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4252485E-01 (-0.4544840E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1580566 magnetization
Broyden mixing:
rms(total) = 0.11838E+00 rms(broyden)= 0.11810E+00
rms(prec ) = 0.13566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.2739 1.2938 1.0132 1.0132 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21545.22266757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32973796
PAW double counting = 19068.50305412 -18924.21793529
entropy T*S EENTRO = 0.03868691
eigenvalues EBANDS = -2232.73076473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39164693 eV
energy without entropy = -383.43033384 energy(sigma->0) = -383.40454257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2832140E-01 (-0.1688771E-01)
number of electron 184.0000010 magnetization
augmentation part 6.1573489 magnetization
Broyden mixing:
rms(total) = 0.75094E-01 rms(broyden)= 0.74831E-01
rms(prec ) = 0.88445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.2757 1.3033 0.9530 0.9530 0.7482 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21549.24517971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41073979
PAW double counting = 19072.28464555 -18927.98283894
entropy T*S EENTRO = 0.04426290
eigenvalues EBANDS = -2228.78319680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36332553 eV
energy without entropy = -383.40758843 energy(sigma->0) = -383.37807983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7911710E-02 (-0.6051524E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1571424 magnetization
Broyden mixing:
rms(total) = 0.56968E-01 rms(broyden)= 0.56876E-01
rms(prec ) = 0.71276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.1065 2.1065 1.0982 1.0982 0.6802 0.6802 0.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21556.18411414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54261174
PAW double counting = 19073.21971174 -18928.89125487
entropy T*S EENTRO = 0.04407105
eigenvalues EBANDS = -2221.99468102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35541382 eV
energy without entropy = -383.39948487 energy(sigma->0) = -383.37010417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1429264E-01 (-0.1057403E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1580512 magnetization
Broyden mixing:
rms(total) = 0.60190E-01 rms(broyden)= 0.59959E-01
rms(prec ) = 0.70560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
2.3332 2.3332 1.1322 1.1322 0.8591 0.8090 0.3752 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21574.40739569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84112589
PAW double counting = 19038.71536689 -18894.31763778
entropy T*S EENTRO = 0.04498290
eigenvalues EBANDS = -2204.12580508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34112118 eV
energy without entropy = -383.38610409 energy(sigma->0) = -383.35611549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8412390E-02 (-0.5733990E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1563465 magnetization
Broyden mixing:
rms(total) = 0.22489E-01 rms(broyden)= 0.22250E-01
rms(prec ) = 0.32666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
2.6850 2.6850 1.0560 1.0560 0.9052 0.9052 0.6159 0.4642 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21585.59558725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05250009
PAW double counting = 19040.83227600 -18896.41400507
entropy T*S EENTRO = 0.04506273
eigenvalues EBANDS = -2193.16119697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33270879 eV
energy without entropy = -383.37777153 energy(sigma->0) = -383.34772971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2020331E-02 (-0.9184078E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1541783 magnetization
Broyden mixing:
rms(total) = 0.20112E-01 rms(broyden)= 0.20087E-01
rms(prec ) = 0.26795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
3.0238 2.5551 1.0466 1.0466 1.1479 1.1479 1.0022 0.4754 0.4754 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21597.26974114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24029053
PAW double counting = 19026.95671470 -18882.51795287
entropy T*S EENTRO = 0.04542806
eigenvalues EBANDS = -2181.69771008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33472913 eV
energy without entropy = -383.38015719 energy(sigma->0) = -383.34987181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9719348E-02 (-0.3774797E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1526387 magnetization
Broyden mixing:
rms(total) = 0.13240E-01 rms(broyden)= 0.13237E-01
rms(prec ) = 0.18671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
3.6102 2.4965 1.4678 1.4678 1.0166 1.0166 0.9988 0.9988 0.4918 0.4918
0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21604.89254347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31310680
PAW double counting = 19013.40338875 -18868.95943120
entropy T*S EENTRO = 0.04555958
eigenvalues EBANDS = -2174.16277062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34444847 eV
energy without entropy = -383.39000806 energy(sigma->0) = -383.35963500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1436409E-01 (-0.3372268E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1519680 magnetization
Broyden mixing:
rms(total) = 0.70357E-02 rms(broyden)= 0.70189E-02
rms(prec ) = 0.10243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
4.5024 2.4937 2.3478 0.9897 0.9897 1.1004 1.1004 1.0075 0.8993 0.4895
0.4895 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21614.85801763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39443620
PAW double counting = 18997.65936252 -18853.21066739
entropy T*S EENTRO = 0.04669236
eigenvalues EBANDS = -2164.29886030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35881256 eV
energy without entropy = -383.40550492 energy(sigma->0) = -383.37437668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7885267E-02 (-0.2266777E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1513097 magnetization
Broyden mixing:
rms(total) = 0.88419E-02 rms(broyden)= 0.88271E-02
rms(prec ) = 0.10274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
4.6313 2.4570 2.4107 1.0358 1.0358 1.1022 1.1022 1.0373 0.6765 0.6765
0.4808 0.4808 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21619.62577191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42465193
PAW double counting = 18992.62681176 -18848.17796850
entropy T*S EENTRO = 0.04766545
eigenvalues EBANDS = -2159.57032823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36669783 eV
energy without entropy = -383.41436328 energy(sigma->0) = -383.38258631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.5009454E-02 (-0.6283774E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1514239 magnetization
Broyden mixing:
rms(total) = 0.77614E-02 rms(broyden)= 0.77557E-02
rms(prec ) = 0.90768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
4.7798 2.4553 2.4553 0.9775 0.9775 0.9867 0.9867 1.1028 1.1028 1.0147
0.9033 0.4876 0.4876 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21620.82413212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42264004
PAW double counting = 18994.66144240 -18850.21170361
entropy T*S EENTRO = 0.04890097
eigenvalues EBANDS = -2158.37709664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37170728 eV
energy without entropy = -383.42060825 energy(sigma->0) = -383.38800761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4276077E-02 (-0.4602633E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1514836 magnetization
Broyden mixing:
rms(total) = 0.70792E-02 rms(broyden)= 0.70709E-02
rms(prec ) = 0.83969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
4.7876 2.4557 2.4557 0.9827 0.9827 0.9843 0.9843 1.1007 1.1007 1.0135
0.9040 0.4877 0.4877 0.3336 0.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21621.89313725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42186715
PAW double counting = 18997.97863832 -18853.52791195
entropy T*S EENTRO = 0.05037377
eigenvalues EBANDS = -2157.31405509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37598336 eV
energy without entropy = -383.42635713 energy(sigma->0) = -383.39277462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4393669E-03 (-0.2122595E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1515831 magnetization
Broyden mixing:
rms(total) = 0.69546E-02 rms(broyden)= 0.69530E-02
rms(prec ) = 0.83067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
4.7756 2.4608 2.4608 1.0914 1.0914 0.9831 0.9831 1.0242 0.9381 0.9125
0.9125 0.4875 0.4875 0.3336 0.4807 0.4807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21622.00648093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42077973
PAW double counting = 18997.53717635 -18853.08622492
entropy T*S EENTRO = 0.05076998
eigenvalues EBANDS = -2157.20068462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37642273 eV
energy without entropy = -383.42719271 energy(sigma->0) = -383.39334605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8061028E-04 (-0.1057970E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1515353 magnetization
Broyden mixing:
rms(total) = 0.70373E-02 rms(broyden)= 0.70370E-02
rms(prec ) = 0.83928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
4.7888 2.4656 2.4656 0.9973 0.9973 0.9754 0.9754 1.0895 1.0895 1.0397
0.9147 0.4875 0.4875 0.3336 0.4676 0.4676 0.4325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21622.02076166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42067546
PAW double counting = 18997.73715315 -18853.28627482
entropy T*S EENTRO = 0.05087381
eigenvalues EBANDS = -2157.18641094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37650334 eV
energy without entropy = -383.42737715 energy(sigma->0) = -383.39346127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) : 0.1262320E-04 (-0.5247226E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1515542 magnetization
Broyden mixing:
rms(total) = 0.69637E-02 rms(broyden)= 0.69637E-02
rms(prec ) = 0.82832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
5.6828 3.6022 2.6878 2.3577 1.5696 1.5696 1.1705 1.0499 1.0499 0.8923
0.8923 0.9426 0.7655 0.4864 0.4864 0.3336 0.5166 0.5166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21622.03089667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42101983
PAW double counting = 18997.82967388 -18853.37885009
entropy T*S EENTRO = 0.05068080
eigenvalues EBANDS = -2157.17636013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37649071 eV
energy without entropy = -383.42717151 energy(sigma->0) = -383.39338431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.9651500E-03 (-0.2173879E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1519120 magnetization
Broyden mixing:
rms(total) = 0.83594E-02 rms(broyden)= 0.83026E-02
rms(prec ) = 0.89076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
6.0258 3.2525 2.7211 2.3161 1.7000 1.7000 1.1912 1.0779 1.0779 0.8989
0.8989 0.9240 0.9240 0.5784 0.5784 0.3336 0.4865 0.4865 0.5577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21622.81128290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42307607
PAW double counting = 18994.11138112 -18849.65899772
entropy T*S EENTRO = 0.04520839
eigenvalues EBANDS = -2156.39508250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37745586 eV
energy without entropy = -383.42266425 energy(sigma->0) = -383.39252533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4510362E-02 (-0.7458734E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1518766 magnetization
Broyden mixing:
rms(total) = 0.44154E-02 rms(broyden)= 0.44059E-02
rms(prec ) = 0.49952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
6.4465 3.7753 2.8277 2.3252 1.9914 1.2343 1.2343 1.0687 1.0687 1.0175
1.0175 0.8601 0.8479 0.6963 0.6963 0.3336 0.4865 0.4865 0.6235 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21623.55602131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41973889
PAW double counting = 18995.79061503 -18851.33723303
entropy T*S EENTRO = 0.04664726
eigenvalues EBANDS = -2155.65395474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38196623 eV
energy without entropy = -383.42861349 energy(sigma->0) = -383.39751531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2939664E-02 (-0.2801976E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1518928 magnetization
Broyden mixing:
rms(total) = 0.63315E-02 rms(broyden)= 0.63254E-02
rms(prec ) = 0.65560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
6.9871 3.8473 3.1919 2.3210 2.1180 1.5598 1.5598 1.1995 1.1995 0.9945
0.9945 0.8842 0.8842 0.8809 0.8809 0.5641 0.5641 0.3336 0.4865 0.4865
0.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21623.89582758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41737320
PAW double counting = 18998.55774333 -18854.10432232
entropy T*S EENTRO = 0.04468468
eigenvalues EBANDS = -2155.31279886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38490589 eV
energy without entropy = -383.42959056 energy(sigma->0) = -383.39980078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3255321E-02 (-0.4081571E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1517506 magnetization
Broyden mixing:
rms(total) = 0.36430E-02 rms(broyden)= 0.36395E-02
rms(prec ) = 0.38012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
7.0987 3.8224 3.2934 2.3166 2.3166 1.7386 1.7386 1.1850 1.1850 1.0565
1.0565 0.8757 0.8757 0.8973 0.8973 0.5740 0.5740 0.3336 0.4865 0.4865
0.6309 0.6309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21624.25907244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41315539
PAW double counting = 18999.13331691 -18854.68002141
entropy T*S EENTRO = 0.04428153
eigenvalues EBANDS = -2154.94806286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38816121 eV
energy without entropy = -383.43244274 energy(sigma->0) = -383.40292172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1670760E-02 (-0.1014357E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1517061 magnetization
Broyden mixing:
rms(total) = 0.25743E-02 rms(broyden)= 0.25735E-02
rms(prec ) = 0.26867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5914
7.6810 3.7724 3.8612 2.3639 2.3639 1.7684 1.7684 1.1807 1.1807 1.2362
1.0874 1.0874 0.8778 0.8778 0.8747 0.8747 0.5740 0.5740 0.7171 0.3336
0.4865 0.4865 0.5735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21624.32368818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40999485
PAW double counting = 18999.57639117 -18855.12288045
entropy T*S EENTRO = 0.04410060
eigenvalues EBANDS = -2154.88199163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38983197 eV
energy without entropy = -383.43393257 energy(sigma->0) = -383.40453217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1105255E-02 (-0.4106347E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1516388 magnetization
Broyden mixing:
rms(total) = 0.26876E-02 rms(broyden)= 0.26873E-02
rms(prec ) = 0.27487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
8.1709 3.7438 4.4535 2.4178 2.4178 1.7016 1.7016 1.7900 1.3101 1.0845
1.0845 0.8764 0.8764 1.0061 1.0061 0.9239 0.9239 0.5737 0.5737 0.3336
0.4865 0.4865 0.7024 0.5793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21624.45799653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40828968
PAW double counting = 19000.48472095 -18856.03136665
entropy T*S EENTRO = 0.04430043
eigenvalues EBANDS = -2154.74712678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39093723 eV
energy without entropy = -383.43523765 energy(sigma->0) = -383.40570403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5512096E-03 (-0.2785387E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1515951 magnetization
Broyden mixing:
rms(total) = 0.26106E-02 rms(broyden)= 0.26100E-02
rms(prec ) = 0.26454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6396
8.2240 4.6928 3.7412 2.5150 2.5150 1.8086 1.8086 1.5707 1.5707 1.0741
1.0741 1.0717 1.0717 0.8805 0.8805 1.0254 0.8718 0.8718 0.5741 0.5741
0.3336 0.4865 0.4865 0.6849 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21624.50118717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40749216
PAW double counting = 19001.20637627 -18856.75327448
entropy T*S EENTRO = 0.04457751
eigenvalues EBANDS = -2154.70371439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39148843 eV
energy without entropy = -383.43606594 energy(sigma->0) = -383.40634760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2126340E-03 (-0.1233341E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1515901 magnetization
Broyden mixing:
rms(total) = 0.18075E-02 rms(broyden)= 0.18071E-02
rms(prec ) = 0.18334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
8.2797 4.8225 3.7453 2.6043 2.6043 1.9763 1.9763 1.4878 1.4878 1.2013
1.2013 1.1187 1.0621 1.0621 0.8805 0.8805 0.9048 0.9048 0.5737 0.5737
0.8160 0.3336 0.4865 0.4865 0.7156 0.5807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21624.49024557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40693297
PAW double counting = 19001.51748684 -18857.06457189
entropy T*S EENTRO = 0.04462641
eigenvalues EBANDS = -2154.71417151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39170107 eV
energy without entropy = -383.43632748 energy(sigma->0) = -383.40657654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1318162E-03 (-0.4587959E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1515960 magnetization
Broyden mixing:
rms(total) = 0.10190E-02 rms(broyden)= 0.10187E-02
rms(prec ) = 0.10435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6715
8.4595 5.0882 3.7502 2.7331 2.7331 1.9669 1.9669 1.8431 1.4315 1.4315
1.2165 1.2165 1.0709 1.0709 0.8764 0.8764 0.9367 0.9367 0.8957 0.8957
0.5739 0.5739 0.3336 0.4865 0.4865 0.6990 0.5806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21624.47575986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40674166
PAW double counting = 19001.47566750 -18857.02288613
entropy T*S EENTRO = 0.04446835
eigenvalues EBANDS = -2154.72830607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39183288 eV
energy without entropy = -383.43630123 energy(sigma->0) = -383.40665567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8890758E-04 (-0.4935919E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1515896 magnetization
Broyden mixing:
rms(total) = 0.67765E-03 rms(broyden)= 0.67702E-03
rms(prec ) = 0.69513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6836
8.5123 5.2692 3.7510 2.6827 2.6827 2.2256 2.2256 2.0016 1.4558 1.4558
1.3886 1.1522 1.1522 0.8815 0.8815 1.0183 1.0183 1.0373 0.9027 0.9027
0.5738 0.5738 0.7982 0.3336 0.4865 0.4865 0.7100 0.5808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21624.47121156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40686241
PAW double counting = 19001.35948412 -18856.90682697
entropy T*S EENTRO = 0.04429598
eigenvalues EBANDS = -2154.73276744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39192179 eV
energy without entropy = -383.43621777 energy(sigma->0) = -383.40668712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3316502E-04 (-0.3196155E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1515864 magnetization
Broyden mixing:
rms(total) = 0.51975E-03 rms(broyden)= 0.51948E-03
rms(prec ) = 0.53554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6736
8.5297 5.3221 3.7513 2.6524 2.6524 2.1573 2.1573 1.7914 1.7914 1.5859
1.5859 1.2048 1.2048 1.1709 1.0359 1.0359 0.8762 0.8762 0.9026 0.9026
0.9036 0.5738 0.5738 0.3336 0.4865 0.4865 0.7043 0.7043 0.5809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21624.47044687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40693006
PAW double counting = 19001.38116738 -18856.92851859
entropy T*S EENTRO = 0.04423356
eigenvalues EBANDS = -2154.73356216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39195496 eV
energy without entropy = -383.43618851 energy(sigma->0) = -383.40669948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3303080E-04 (-0.1234816E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1515852 magnetization
Broyden mixing:
rms(total) = 0.52783E-03 rms(broyden)= 0.52776E-03
rms(prec ) = 0.53760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
8.7420 5.7778 3.7517 3.2008 2.5233 2.0374 2.0374 1.9917 1.9917 1.5076
1.5076 1.5367 1.1229 1.1229 1.1042 1.1042 0.8779 0.8779 0.9288 0.9288
0.9314 0.9314 0.5738 0.5738 0.3336 0.4865 0.4865 0.7224 0.7224 0.5809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21624.46805716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40697950
PAW double counting = 19001.41797047 -18856.96533596
entropy T*S EENTRO = 0.04420101
eigenvalues EBANDS = -2154.73598753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39198799 eV
energy without entropy = -383.43618899 energy(sigma->0) = -383.40672166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1833835E-04 (-0.1115129E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1515945 magnetization
Broyden mixing:
rms(total) = 0.57611E-03 rms(broyden)= 0.57604E-03
rms(prec ) = 0.58348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6695
8.7618 5.7333 3.7517 3.2115 2.4841 2.2390 2.2390 2.0065 1.6331 1.6331
1.5125 1.5125 1.1196 1.1196 1.1204 1.1204 0.8779 0.8779 0.9663 0.9663
0.9069 0.9069 0.5738 0.5738 0.3336 0.4865 0.4865 0.7594 0.7068 0.5812
0.5533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21624.46390376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40696080
PAW double counting = 19001.39109023 -18856.93844716
entropy T*S EENTRO = 0.04416795
eigenvalues EBANDS = -2154.74011606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39200633 eV
energy without entropy = -383.43617428 energy(sigma->0) = -383.40672898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4960697E-05 (-0.4152656E-07)
number of electron 184.0000009 magnetization
augmentation part 6.1515945 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15288.66653608
-Hartree energ DENC = -21624.46467670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40700901
PAW double counting = 19001.26334538 -18856.81064130
entropy T*S EENTRO = 0.04415402
eigenvalues EBANDS = -2154.73944337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39201129 eV
energy without entropy = -383.43616531 energy(sigma->0) = -383.40672930
--------------------------------------------------------------------------------------------------------
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 -57.6107 2 -57.5322 3 -57.8485 4 -57.6969 5 -57.5226
6 -58.0308 7 -93.1808 8 -93.4260 9 -93.3181 10 -93.0361
11 -92.9865 12 -93.2033 13 -93.5947 14 -93.2829 15 -93.0270
16 -93.1525 17 -79.4806 18 -79.9361 19 -80.3991 20 -80.1347
21 -79.5392 22 -79.9246 23 -80.5084 24 -80.2889 25 -72.2083
26 -72.3835 27 -72.5303 28 -72.1363 29 -72.5526 30 -72.4484
31 -41.7211 32 -41.6509 33 -43.5386 34 -41.3456 35 -41.2902
36 -41.3718 37 -41.7203 38 -41.7937 39 -41.7114 40 -44.7459
41 -44.5588 42 -40.0764 43 -39.9780 44 -40.0377 45 -40.0333
46 -39.9397 47 -40.0198 48 -43.0903 49 -43.1040 50 -43.2224
51 -43.2338 52 -41.8305 53 -41.7311 54 -43.6245 55 -41.4906
56 -41.4189 57 -41.4652 58 -41.8137 59 -41.8685 60 -41.8030
61 -44.8138 62 -44.7160 63 -40.0552 64 -39.9993 65 -40.0897
66 -40.0547 67 -40.1339 68 -40.1333 69 -43.2989 70 -43.2862
71 -43.1285 72 -43.1342
E-fermi : -5.3783 XC(G=0): -1.0335 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0677 2.00000
2 -24.9136 2.00000
3 -24.5041 2.00000
4 -24.4061 2.00000
5 -24.2593 2.00000
6 -24.2215 2.00000
7 -23.7331 2.00000
8 -23.6947 2.00000
9 -20.7761 2.00000
10 -20.7129 2.00000
11 -20.5708 2.00000
12 -20.5259 2.00000
13 -19.7849 2.00000
14 -19.7656 2.00000
15 -17.3621 2.00000
16 -17.2692 2.00000
17 -16.8950 2.00000
18 -16.7295 2.00000
19 -16.4406 2.00000
20 -16.3301 2.00000
21 -13.7499 2.00000
22 -13.7350 2.00000
23 -13.4573 2.00000
24 -13.3308 2.00000
25 -13.0005 2.00000
26 -12.9999 2.00000
27 -12.5402 2.00000
28 -12.4108 2.00000
29 -12.4048 2.00000
30 -12.3530 2.00000
31 -11.8136 2.00000
32 -11.7783 2.00000
33 -11.6795 2.00000
34 -11.6342 2.00000
35 -11.5395 2.00000
36 -11.4972 2.00000
37 -10.7123 2.00000
38 -10.6625 2.00000
39 -10.3277 2.00000
40 -10.3026 2.00000
41 -10.0753 2.00000
42 -10.0033 2.00000
43 -9.8867 2.00000
44 -9.8436 2.00000
45 -9.8160 2.00000
46 -9.8077 2.00000
47 -9.7303 2.00000
48 -9.6465 2.00000
49 -9.5121 2.00000
50 -9.4925 2.00000
51 -9.4049 2.00000
52 -9.3601 2.00000
53 -9.2391 2.00000
54 -9.1882 2.00000
55 -9.1325 2.00000
56 -9.1140 2.00000
57 -8.8486 2.00000
58 -8.8251 2.00000
59 -8.7488 2.00000
60 -8.6805 2.00000
61 -8.6349 2.00000
62 -8.4916 2.00000
63 -8.3107 2.00000
64 -8.2765 2.00000
65 -8.2248 2.00000
66 -8.1619 2.00000
67 -8.0364 2.00000
68 -7.9932 2.00000
69 -7.8532 2.00000
70 -7.7865 2.00000
71 -7.7313 2.00000
72 -7.5863 2.00000
73 -7.4779 2.00000
74 -7.3950 2.00000
75 -7.3211 2.00000
76 -7.2803 2.00000
77 -7.2168 2.00000
78 -7.1428 2.00000
79 -7.0679 2.00000
80 -7.0419 2.00000
81 -6.8753 2.00000
82 -6.8331 2.00000
83 -6.7394 2.00000
84 -6.6031 2.00000
85 -6.2897 2.00000
86 -6.2570 2.00000
87 -6.0445 2.00003
88 -6.0116 2.00007
89 -5.7603 2.02113
90 -5.6029 2.06730
91 -5.5565 2.01964
92 -5.5107 1.89183
93 -0.9370 -0.00000
94 -0.6985 -0.00000
95 -0.5506 -0.00000
96 -0.4822 -0.00000
97 -0.3073 -0.00000
98 -0.2736 -0.00000
99 -0.1081 -0.00000
100 -0.0268 0.00000
101 0.0536 0.00000
102 0.1938 0.00000
103 0.2180 0.00000
104 0.2432 0.00000
105 0.2911 0.00000
106 0.3506 0.00000
107 0.4091 0.00000
108 0.4270 0.00000
109 0.4873 0.00000
110 0.5108 0.00000
111 0.5295 0.00000
112 0.5725 0.00000
113 0.6172 0.00000
114 0.6729 0.00000
115 0.7067 0.00000
116 0.7183 0.00000
117 0.7403 0.00000
118 0.7820 0.00000
119 0.8201 0.00000
120 0.8488 0.00000
121 0.8580 0.00000
122 0.8870 0.00000
123 0.9130 0.00000
124 0.9319 0.00000
125 0.9935 0.00000
126 1.0270 0.00000
127 1.0556 0.00000
128 1.0670 0.00000
129 1.0866 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 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.275 -3.085 0.022 -0.195 -0.113 0.003 -0.030 -0.018
-3.085 1.334 -0.016 0.157 0.083 -0.002 0.017 0.010
0.022 -0.016 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.601 -0.006 0.005 0.129 0.002
-0.113 0.083 0.004 -0.006 1.596 -0.006 0.002 0.129
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -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 3086.26545 5675.71896 6526.66995 1118.03809 1085.30498 -960.39126
Hartree 5148.98152 7705.04476 8770.43152 894.09290 920.55026 -916.68031
E(xc) -724.31066 -723.79447 -724.36959 0.64749 0.40403 0.01479
Local -10215.32802-15343.69990-17301.99589 -1969.45668 -1992.19322 1889.66899
n-local -63.30852 -63.77372 -66.33839 0.52341 0.54114 1.08413
augment 10.04108 9.33113 11.88399 -2.16541 -0.60249 -0.50276
Kinetic 2735.20302 2718.93795 2759.74204 -42.77404 -14.11857 -12.75743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6933826 -9.4725539 -11.2136270 -1.0942447 -0.1138652 0.4361452
in kB -1.7256131 -1.6863012 -1.9962465 -0.1947971 -0.0202702 0.0776424
external PRESSURE = -1.8027203 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.952E+02 -.168E+02 0.116E+03 -.939E+02 0.165E+02 -.112E+03 -.141E+01 0.261E+00 -.341E+01 0.296E-03 0.678E-04 -.706E-04
-.208E+02 0.128E+03 -.809E+02 0.190E+02 -.125E+03 0.802E+02 0.173E+01 -.248E+01 0.784E+00 0.320E-03 0.420E-04 0.225E-03
-.329E+02 -.789E+00 0.463E+02 0.306E+02 0.278E+01 -.459E+02 0.233E+01 -.195E+01 -.409E+00 0.186E-03 0.994E-04 -.137E-03
-.703E+02 -.577E+01 0.126E+03 0.692E+02 0.428E+01 -.123E+03 0.117E+01 0.148E+01 -.328E+01 -.486E-04 0.230E-03 -.671E-04
0.692E+02 0.558E+02 -.700E+02 -.661E+02 -.559E+02 0.691E+02 -.307E+01 0.122E+00 0.799E+00 0.163E-04 0.379E-04 0.116E-03
0.115E+03 0.939E+02 0.756E+02 -.112E+03 -.936E+02 -.747E+02 -.295E+01 -.210E+00 -.839E+00 0.251E-04 0.111E-03 -.132E-04
0.164E+02 0.211E+02 -.385E+01 -.128E+02 -.213E+02 0.382E+01 -.356E+01 0.190E+00 0.548E-01 0.271E-03 0.108E-03 0.137E-03
0.167E+02 -.314E+02 0.581E+02 -.156E+02 0.279E+02 -.591E+02 -.105E+01 0.360E+01 0.926E+00 0.312E-03 0.105E-05 -.955E-04
0.177E+03 -.127E+03 -.127E+02 -.179E+03 0.129E+03 0.134E+02 0.240E+01 -.205E+01 -.625E+00 0.244E-03 0.595E-03 -.451E-05
0.937E+02 0.763E+02 -.135E+03 -.941E+02 -.772E+02 0.137E+03 0.398E+00 0.885E+00 -.221E+01 -.297E-03 0.135E-03 0.443E-03
0.650E+02 0.184E+03 -.166E+02 -.644E+02 -.187E+03 0.159E+02 -.553E+00 0.238E+01 0.687E+00 0.176E-03 -.362E-03 0.218E-03
-.105E+02 0.391E+02 0.852E+01 0.789E+01 -.417E+02 -.843E+01 0.264E+01 0.263E+01 -.768E-01 -.220E-04 0.139E-03 0.281E-04
0.969E+01 0.549E+02 0.787E+02 -.121E+02 -.530E+02 -.797E+02 0.246E+01 -.197E+01 0.936E+00 -.729E-04 0.169E-03 0.975E-04
-.236E+03 0.110E+02 -.191E+02 0.239E+03 -.110E+02 0.199E+02 -.334E+01 0.180E-01 -.824E+00 -.742E-04 -.201E-04 -.206E-03
-.172E+02 -.772E+02 -.133E+03 0.164E+02 0.776E+02 0.136E+03 0.691E+00 -.511E+00 -.237E+01 -.891E-05 0.130E-04 -.809E-04
-.131E+02 -.181E+03 0.188E+02 0.124E+02 0.183E+03 -.197E+02 0.774E+00 -.157E+01 0.769E+00 -.463E-04 0.132E-04 -.107E-02
0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.186E+03 0.308E+03 0.250E+02 0.155E+01 -.286E+02 0.351E-03 -.315E-04 0.334E-03
0.150E+03 -.271E+01 0.467E+02 -.150E+03 -.735E+01 -.577E+02 -.996E+00 0.100E+02 0.110E+02 0.414E-03 0.312E-03 0.175E-03
-.139E+01 -.256E+03 -.165E+03 -.276E+02 0.248E+03 0.183E+03 0.289E+02 0.810E+01 -.176E+02 0.393E-03 0.215E-04 0.509E-04
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0.305E+02 -.470E+02 -.379E+02 -.308E+02 0.489E+02 0.404E+02 0.309E+00 -.192E+01 -.241E+01 0.278E-04 0.465E-04 0.458E-04
0.526E+02 -.356E+02 0.374E+02 -.542E+02 0.367E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 -.225E-04 0.632E-04 -.144E-04
0.329E+02 0.507E+02 -.233E+02 -.337E+02 -.537E+02 0.236E+02 0.821E+00 0.299E+01 -.285E+00 0.172E-04 0.336E-04 0.292E-04
0.281E+01 -.327E+01 -.555E+02 -.136E+01 0.427E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.525E-04 0.207E-04 0.524E-04
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0.401E+02 0.566E+02 -.513E+01 -.421E+02 -.588E+02 0.576E+01 0.205E+01 0.225E+01 -.629E+00 -.993E-05 -.292E-04 0.475E-04
-.342E+02 -.108E+02 0.612E+02 0.398E+02 0.141E+02 -.641E+02 -.564E+01 -.331E+01 0.299E+01 0.194E-03 0.142E-03 -.134E-03
0.840E+02 0.120E+01 0.623E+02 -.900E+02 0.216E+00 -.659E+02 0.602E+01 -.142E+01 0.363E+01 -.198E-03 0.817E-04 -.139E-03
0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.844E+02 0.397E+02 0.668E-01 -.674E+01 -.262E+01 -.479E-05 -.354E-04 -.415E-04
0.840E+02 0.414E+01 0.468E+02 -.888E+02 -.502E+01 -.521E+02 0.486E+01 0.884E+00 0.523E+01 0.131E-04 0.471E-04 0.178E-04
0.179E+02 -.342E+02 0.685E+02 -.206E+02 0.373E+02 -.718E+02 0.273E+01 -.305E+01 0.329E+01 -.451E-05 0.696E-04 -.305E-04
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0.347E+02 -.127E+02 0.312E+02 -.375E+02 0.159E+02 -.347E+02 0.285E+01 -.328E+01 0.340E+01 0.572E-05 0.347E-04 -.172E-04
0.107E+02 -.837E+01 -.755E+02 -.109E+02 0.106E+02 0.805E+02 0.283E+00 -.224E+01 -.491E+01 0.373E-06 0.585E-05 0.670E-04
0.437E+02 0.637E+02 -.200E+02 -.462E+02 -.686E+02 0.202E+02 0.262E+01 0.471E+01 -.188E+00 0.105E-04 -.170E-05 0.473E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.142E+01 0.518E+01 0.335E+00 0.184E-04 0.307E-04 0.108E-04
0.357E+02 -.680E+01 0.685E+02 -.371E+02 0.913E+01 -.731E+02 0.142E+01 -.233E+01 0.460E+01 0.753E-05 0.522E-04 -.204E-04
0.573E+02 0.464E+01 -.230E+02 -.603E+02 -.242E+01 0.269E+02 0.304E+01 -.222E+01 -.386E+01 0.128E-04 0.285E-04 0.581E-05
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0.156E+02 0.306E+02 0.111E+03 -.188E+02 -.315E+02 -.119E+03 0.317E+01 0.824E+00 0.761E+01 -.501E-04 0.273E-04 -.756E-04
-.577E+02 0.212E+02 -.399E+02 0.590E+02 -.225E+02 0.424E+02 -.136E+01 0.125E+01 -.248E+01 -.990E-05 0.814E-06 -.278E-05
-.702E+02 0.173E+01 0.335E+02 0.722E+02 -.175E+01 -.358E+02 -.197E+01 0.116E-01 0.237E+01 -.368E-04 0.544E-04 -.533E-04
0.112E+02 -.520E+02 -.265E+02 -.129E+02 0.545E+02 0.267E+02 0.169E+01 -.254E+01 -.267E+00 -.122E-04 -.221E-04 -.523E-04
0.847E+00 0.136E+02 -.523E+02 -.188E+01 -.158E+02 0.542E+02 0.104E+01 0.219E+01 -.194E+01 -.197E-04 -.187E-04 -.175E-04
0.250E+02 -.360E+02 0.156E+01 -.280E+02 0.360E+02 -.133E+01 0.298E+01 0.106E-01 -.229E+00 0.439E-04 0.661E-05 -.124E-03
-.230E+02 -.649E+02 0.778E+00 0.240E+02 0.678E+02 -.245E+00 -.103E+01 -.286E+01 -.532E+00 -.314E-04 -.523E-04 -.123E-03
0.187E+02 0.324E+02 0.663E+02 -.224E+02 -.378E+02 -.696E+02 0.357E+01 0.540E+01 0.325E+01 0.197E-03 0.391E-03 0.129E-03
-.900E+02 -.254E+02 0.534E+02 0.969E+02 0.260E+02 -.561E+02 -.675E+01 -.608E+00 0.264E+01 -.488E-03 -.193E-04 0.109E-03
-.788E+02 0.413E+02 -.378E+02 0.832E+02 -.463E+02 0.397E+02 -.447E+01 0.517E+01 -.197E+01 -.384E-04 -.700E-04 -.396E-04
-.676E+02 -.727E+02 0.136E+02 0.711E+02 0.780E+02 -.163E+02 -.354E+01 -.549E+01 0.275E+01 -.517E-04 -.476E-05 -.831E-04
-----------------------------------------------------------------------------------------------
-.426E+02 0.211E+02 0.929E+02 -.199E-12 0.853E-13 -.593E-12 0.426E+02 -.211E+02 -.928E+02 0.168E-02 0.370E-02 -.623E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75527 10.71348 6.34527 -0.035916 0.016061 -0.001586
11.13399 8.53343 8.54137 0.000740 -0.003245 0.001328
13.86694 10.43587 6.18071 -0.011113 0.036326 0.032342
17.50309 6.94096 4.63343 0.023375 -0.016997 -0.011209
15.60585 7.75207 6.94779 -0.063117 -0.048219 -0.058327
15.19749 4.94659 4.00992 -0.002411 -0.002927 -0.002859
10.18324 10.05214 8.01040 0.046539 0.018590 0.020092
12.40008 11.57333 6.27826 0.031584 0.030490 -0.037138
7.02650 9.72445 8.35035 0.057042 -0.002582 -0.016559
5.35749 8.06429 10.20019 0.000797 -0.002684 0.009842
6.90578 6.75059 7.86242 0.002248 -0.006337 0.001458
17.36971 7.60311 6.39077 0.051829 -0.020065 0.008843
17.02428 5.15939 4.36397 -0.004160 -0.002225 -0.003998
19.34970 10.00681 6.89366 0.020585 0.025686 0.008795
19.08196 12.18432 8.95499 -0.162139 -0.042677 -0.039462
18.16711 12.70425 6.11612 0.039717 -0.036369 -0.146092
10.28364 11.25741 9.13943 -0.021401 -0.024402 -0.000107
8.59825 9.61073 7.89117 -0.081861 -0.010373 0.009702
12.46026 12.44480 7.71151 -0.046010 0.064030 0.024642
12.41666 12.58331 4.95873 -0.074997 0.108784 -0.035763
18.22829 6.62769 7.41035 0.142479 -0.077189 0.015479
18.03703 9.11169 6.46260 -0.013858 -0.032728 0.002399
17.47951 4.38573 5.77814 -0.002399 -0.016278 0.009040
17.91605 4.42079 3.16594 -0.005451 0.001108 -0.037204
6.43823 8.15064 8.82223 -0.003724 0.001250 -0.003695
6.94277 6.99612 6.15798 -0.016008 -0.000137 -0.007133
3.93162 9.03013 10.09284 -0.005836 -0.002917 -0.007668
18.88376 11.62867 7.29909 0.003224 0.010975 0.010917
18.50211 12.31652 4.46608 -0.137553 0.086353 0.227189
20.66060 12.57977 9.50050 0.321149 0.069392 0.017401
10.74299 9.90490 5.59452 0.013268 0.012169 -0.001402
10.00719 11.45503 6.01463 -0.056161 0.002177 -0.007653
10.99589 11.90097 8.94330 0.015091 0.010499 -0.004381
11.03412 7.71324 7.81419 -0.000101 -0.002820 -0.000109
10.75407 8.17188 9.50901 0.000380 0.000893 -0.001607
12.20546 8.75283 8.66569 -0.003599 0.000029 -0.002689
14.83287 10.96059 6.17856 0.030560 0.120571 -0.017107
13.82894 9.80940 5.27907 -0.062646 0.007655 -0.094919
13.88520 9.76172 7.04388 -0.091497 0.024293 0.085260
13.21872 13.03081 7.86186 0.000087 0.010579 0.003118
13.27299 12.75098 4.53520 -0.012366 0.010018 0.007761
6.85456 10.63803 9.51977 0.000350 0.003685 0.002632
6.26255 10.25645 7.18451 -0.001224 0.000635 -0.006056
4.97123 6.63029 10.32222 0.002604 -0.001447 0.003864
6.04887 8.55153 11.42841 0.003245 0.003725 -0.002027
8.28354 6.31708 8.23602 0.000382 0.000350 -0.000506
5.91203 5.68262 8.16730 -0.004086 -0.001357 0.000698
7.73516 7.47793 5.73973 0.002508 0.000269 -0.001382
6.08823 7.21170 5.64879 0.006093 -0.001926 0.004518
3.92629 9.98233 10.44841 0.000998 0.002330 -0.000046
3.25180 8.91152 9.34558 0.008116 -0.000318 0.008924
16.92039 7.57594 3.94379 0.003503 0.006254 0.016445
18.56259 7.04344 4.33935 0.011069 -0.002495 -0.019188
18.17289 5.68596 7.14640 0.025725 -0.020153 0.018082
15.04675 8.39715 6.26591 0.026516 -0.037823 -0.088672
15.54945 8.20858 7.94517 0.028952 -0.035412 0.086245
15.08272 6.78744 6.97808 0.072322 -0.141836 0.070745
14.91788 3.88421 3.94086 0.006975 -0.000819 0.000931
14.91926 5.42935 3.05948 -0.006545 -0.000358 -0.000588
14.58531 5.40372 4.80192 0.001400 -0.001025 0.002819
17.56406 3.41892 5.74471 0.003825 0.016400 -0.004659
17.51933 4.33851 2.28486 0.011466 0.003072 0.024785
20.01154 9.43343 8.10396 -0.006993 -0.001455 -0.008254
20.30179 10.00129 5.74363 -0.007505 -0.006124 0.005081
18.25429 13.42480 9.05341 0.008530 -0.001371 -0.008862
18.58904 11.12432 9.87882 0.005118 -0.004575 -0.000351
16.67430 12.68735 6.22770 -0.004737 0.005429 0.005223
18.67719 14.08151 6.38414 -0.006353 -0.009954 0.000500
18.01061 11.54959 4.01865 -0.053196 -0.076976 -0.050106
19.44705 12.38907 4.10575 0.150285 0.006571 -0.055777
21.30534 11.83453 9.76715 -0.091740 0.096604 -0.032196
21.17322 13.36258 9.09071 -0.083976 -0.116658 0.070237
-----------------------------------------------------------------------------------
total drift: -0.003739 -0.012033 0.032131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3920112873 eV
energy without entropy= -383.4361653109 energy(sigma->0) = -383.40672930
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.504 0.017 2.194
3 0.674 1.514 0.017 2.206
4 0.672 1.492 0.013 2.177
5 0.674 1.517 0.017 2.209
6 0.672 1.504 0.017 2.193
7 0.666 0.960 0.335 1.961
8 0.673 0.967 0.322 1.961
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.668 0.965 0.338 1.971
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.273 1.913
15 0.678 0.984 0.240 1.902
16 0.679 0.976 0.237 1.892
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.242 2.950 0.010 4.203
20 1.245 2.944 0.011 4.200
21 1.245 2.948 0.011 4.204
22 1.235 2.973 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.238 0.014 3.215
30 0.964 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.165
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.164 0.002 0.000 0.166
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
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 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.81 3.05 91.97
total amount of memory used by VASP MPI-rank0 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 320.868
User time (sec): 315.457
System time (sec): 5.411
Elapsed time (sec): 320.950
Maximum memory used (kb): 2915336.
Average memory used (kb): N/A
Minor page faults: 290257
Major page faults: 0
Voluntary context switches: 3442