iterations/neb0_image09_iter26_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:37:32
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.643 0.472- 53 1.10 52 1.10 13 1.85 12 1.86
5 0.547 0.585 0.488- 56 1.11 55 1.11 57 1.12 12 1.84
6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.49 43 1.50 18 1.64 25 1.75
10 0.455 0.472 0.368- 44 1.51 45 1.52 27 1.72 25 1.75
11 0.383 0.419 0.501- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.601 0.579 0.429- 22 1.64 21 1.67 5 1.84 4 1.86
13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.85 6 1.87
14 0.627 0.423 0.420- 64 1.49 63 1.49 22 1.66 28 1.73
15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.291 0.521 0.201- 33 0.98 7 1.65
18 0.317 0.509 0.370- 9 1.64 7 1.65
19 0.202 0.560 0.166- 40 0.97 8 1.68
20 0.142 0.595 0.287- 41 0.97 8 1.67
21 0.593 0.586 0.319- 54 0.99 12 1.67
22 0.618 0.502 0.448- 12 1.64 14 1.66
23 0.630 0.716 0.316- 61 0.97 13 1.67
24 0.682 0.770 0.442- 62 0.97 13 1.66
25 0.402 0.473 0.416- 10 1.75 9 1.75 11 1.76
26 0.355 0.458 0.586- 48 1.02 49 1.02 11 1.72
27 0.468 0.556 0.361- 50 1.01 51 1.01 10 1.72
28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.592 0.387 0.632- 69 1.02 70 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.358- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.192- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.114 0.582 0.313- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.369 0.596 0.436- 9 1.50
44 0.482 0.425 0.425- 10 1.51
45 0.460 0.449 0.272- 10 1.52
46 0.352 0.370 0.460- 11 1.49
47 0.423 0.386 0.539- 11 1.49
48 0.323 0.475 0.574- 26 1.02
49 0.371 0.489 0.629- 26 1.02
50 0.497 0.565 0.330- 27 1.01
51 0.467 0.578 0.422- 27 1.01
52 0.632 0.642 0.544- 4 1.10
53 0.674 0.624 0.460- 4 1.10
54 0.606 0.627 0.293- 21 0.99
55 0.546 0.578 0.562- 5 1.11
56 0.534 0.539 0.457- 5 1.11
57 0.528 0.630 0.467- 5 1.12
58 0.585 0.828 0.442- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.637 0.754 0.278- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.638 0.419 0.324- 14 1.49
64 0.666 0.404 0.475- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.554- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.268- 30 1.02
72 0.607 0.222 0.354- 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)
0.224119800 0.525237860 0.340640990
0.276140090 0.395063350 0.291947110
0.145920710 0.453980510 0.241919920
0.640270690 0.642830870 0.472067900
0.547451300 0.585037490 0.488100230
0.586154860 0.777501680 0.471780860
0.278001260 0.488254720 0.298822840
0.177494580 0.533705000 0.259740390
0.368820140 0.537698470 0.374286820
0.455350160 0.472122810 0.368205900
0.383196350 0.419112170 0.500622730
0.600996800 0.578849100 0.429080460
0.634238330 0.728344580 0.426546500
0.627172700 0.423094530 0.420173820
0.561994490 0.322583140 0.350025600
0.557062890 0.368380790 0.545442650
0.290618500 0.521089020 0.200914070
0.317465230 0.509047870 0.370164310
0.201965980 0.559824330 0.165558620
0.142080160 0.594710030 0.286751520
0.593079390 0.585606980 0.319116420
0.617557890 0.501918360 0.447836970
0.629528430 0.716302840 0.316457070
0.681552920 0.769555000 0.442360900
0.402260610 0.473028270 0.415811790
0.354555420 0.458117250 0.585576440
0.467891530 0.555867530 0.361202080
0.581514450 0.371997090 0.438889110
0.592491970 0.387258290 0.631819650
0.596986830 0.259950110 0.312549380
0.212554710 0.496611760 0.399135840
0.232028210 0.576043890 0.364804470
0.265136940 0.541440340 0.170253290
0.270963340 0.372000130 0.357753940
0.307845960 0.375961660 0.265182470
0.249366210 0.377985500 0.247233620
0.119400560 0.460204620 0.191902660
0.130383670 0.436299270 0.304151480
0.168305030 0.414126630 0.218361770
0.183395790 0.582711900 0.122220570
0.113698680 0.582290170 0.312883290
0.385229230 0.557086160 0.284436780
0.368581500 0.596336550 0.436223730
0.482160440 0.424558700 0.424757080
0.459786030 0.449058180 0.272049900
0.352062360 0.370218580 0.459704820
0.423415690 0.385962210 0.538605380
0.322938410 0.474623280 0.573925120
0.370798840 0.488703880 0.629232970
0.497127800 0.565320750 0.330140920
0.466541650 0.577832820 0.422089620
0.632415310 0.641882830 0.543981800
0.674192210 0.623718020 0.460217520
0.605674430 0.626972310 0.292870670
0.545652530 0.578108590 0.561687210
0.534266560 0.539077860 0.456682520
0.528244190 0.630136420 0.467047910
0.585422180 0.827914820 0.442380940
0.588176800 0.783217770 0.544674900
0.554011060 0.753603940 0.456639570
0.637335330 0.753795430 0.278467840
0.681672090 0.804086710 0.487517730
0.638399210 0.419035420 0.323558170
0.666234250 0.403673940 0.475402530
0.520298060 0.290690920 0.382933690
0.553815000 0.365614040 0.270772450
0.520261920 0.418005860 0.553641770
0.539654250 0.299059390 0.556859100
0.598640340 0.435950460 0.647208440
0.619541910 0.358138460 0.645708630
0.621610470 0.271087010 0.268341460
0.606504260 0.222085750 0.353750460
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)
0.22411980 0.52523786 0.34064099
0.27614009 0.39506335 0.29194711
0.14592071 0.45398051 0.24191992
0.64027069 0.64283087 0.47206790
0.54745130 0.58503749 0.48810023
0.58615486 0.77750168 0.47178086
0.27800126 0.48825472 0.29882284
0.17749458 0.53370500 0.25974039
0.36882014 0.53769847 0.37428682
0.45535016 0.47212281 0.36820590
0.38319635 0.41911217 0.50062273
0.60099680 0.57884910 0.42908046
0.63423833 0.72834458 0.42654650
0.62717270 0.42309453 0.42017382
0.56199449 0.32258314 0.35002560
0.55706289 0.36838079 0.54544265
0.29061850 0.52108902 0.20091407
0.31746523 0.50904787 0.37016431
0.20196598 0.55982433 0.16555862
0.14208016 0.59471003 0.28675152
0.59307939 0.58560698 0.31911642
0.61755789 0.50191836 0.44783697
0.62952843 0.71630284 0.31645707
0.68155292 0.76955500 0.44236090
0.40226061 0.47302827 0.41581179
0.35455542 0.45811725 0.58557644
0.46789153 0.55586753 0.36120208
0.58151445 0.37199709 0.43888911
0.59249197 0.38725829 0.63181965
0.59698683 0.25995011 0.31254938
0.21255471 0.49661176 0.39913584
0.23202821 0.57604389 0.36480447
0.26513694 0.54144034 0.17025329
0.27096334 0.37200013 0.35775394
0.30784596 0.37596166 0.26518247
0.24936621 0.37798550 0.24723362
0.11940056 0.46020462 0.19190266
0.13038367 0.43629927 0.30415148
0.16830503 0.41412663 0.21836177
0.18339579 0.58271190 0.12222057
0.11369868 0.58229017 0.31288329
0.38522923 0.55708616 0.28443678
0.36858150 0.59633655 0.43622373
0.48216044 0.42455870 0.42475708
0.45978603 0.44905818 0.27204990
0.35206236 0.37021858 0.45970482
0.42341569 0.38596221 0.53860538
0.32293841 0.47462328 0.57392512
0.37079884 0.48870388 0.62923297
0.49712780 0.56532075 0.33014092
0.46654165 0.57783282 0.42208962
0.63241531 0.64188283 0.54398180
0.67419221 0.62371802 0.46021752
0.60567443 0.62697231 0.29287067
0.54565253 0.57810859 0.56168721
0.53426656 0.53907786 0.45668252
0.52824419 0.63013642 0.46704791
0.58542218 0.82791482 0.44238094
0.58817680 0.78321777 0.54467490
0.55401106 0.75360394 0.45663957
0.63733533 0.75379543 0.27846784
0.68167209 0.80408671 0.48751773
0.63839921 0.41903542 0.32355817
0.66623425 0.40367394 0.47540253
0.52029806 0.29069092 0.38293369
0.55381500 0.36561404 0.27077245
0.52026192 0.41800586 0.55364177
0.53965425 0.29905939 0.55685910
0.59864034 0.43595046 0.64720844
0.61954191 0.35813846 0.64570863
0.62161047 0.27108701 0.26834146
0.60650426 0.22208575 0.35375046
position of ions in cartesian coordinates (Angst):
6.72359400 10.50475720 5.10961485
8.28420270 7.90126700 4.37920665
4.37762130 9.07961020 3.62879880
19.20812070 12.85661740 7.08101850
16.42353900 11.70074980 7.32150345
17.58464580 15.55003360 7.07671290
8.34003780 9.76509440 4.48234260
5.32483740 10.67410000 3.89610585
11.06460420 10.75396940 5.61430230
13.66050480 9.44245620 5.52308850
11.49589050 8.38224340 7.50934095
18.02990400 11.57698200 6.43620690
19.02714990 14.56689160 6.39819750
18.81518100 8.46189060 6.30260730
16.85983470 6.45166280 5.25038400
16.71188670 7.36761580 8.18163975
8.71855500 10.42178040 3.01371105
9.52395690 10.18095740 5.55246465
6.05897940 11.19648660 2.48337930
4.26240480 11.89420060 4.30127280
17.79238170 11.71213960 4.78674630
18.52673670 10.03836720 6.71755455
18.88585290 14.32605680 4.74685605
20.44658760 15.39110000 6.63541350
12.06781830 9.46056540 6.23717685
10.63666260 9.16234500 8.78364660
14.03674590 11.11735060 5.41803120
17.44543350 7.43994180 6.58333665
17.77475910 7.74516580 9.47729475
17.90960490 5.19900220 4.68824070
6.37664130 9.93223520 5.98703760
6.96084630 11.52087780 5.47206705
7.95410820 10.82880680 2.55379935
8.12890020 7.44000260 5.36630910
9.23537880 7.51923320 3.97773705
7.48098630 7.55971000 3.70850430
3.58201680 9.20409240 2.87853990
3.91151010 8.72598540 4.56227220
5.04915090 8.28253260 3.27542655
5.50187370 11.65423800 1.83330855
3.41096040 11.64580340 4.69324935
11.55687690 11.14172320 4.26655170
11.05744500 11.92673100 6.54335595
14.46481320 8.49117400 6.37135620
13.79358090 8.98116360 4.08074850
10.56187080 7.40437160 6.89557230
12.70247070 7.71924420 8.07908070
9.68815230 9.49246560 8.60887680
11.12396520 9.77407760 9.43849455
14.91383400 11.30641500 4.95211380
13.99624950 11.55665640 6.33134430
18.97245930 12.83765660 8.15972700
20.22576630 12.47436040 6.90326280
18.17023290 12.53944620 4.39306005
16.36957590 11.56217180 8.42530815
16.02799680 10.78155720 6.85023780
15.84732570 12.60272840 7.00571865
17.56266540 16.55829640 6.63571410
17.64530400 15.66435540 8.17012350
16.62033180 15.07207880 6.84959355
19.12005990 15.07590860 4.17701760
20.45016270 16.08173420 7.31276595
19.15197630 8.38070840 4.85337255
19.98702750 8.07347880 7.13103795
15.60894180 5.81381840 5.74400535
16.61445000 7.31228080 4.06158675
15.60785760 8.36011720 8.30462655
16.18962750 5.98118780 8.35288650
17.95921020 8.71900920 9.70812660
18.58625730 7.16276920 9.68562945
18.64831410 5.42174020 4.02512190
18.19512780 4.44171500 5.30625690
--------------------------------------------------------------------------------------------------------
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 563065. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8033. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2425
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450609E+04 (-0.4425369E+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 = 15543.88799734
-Hartree energ DENC = -21059.34940029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.53380397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01493624
eigenvalues EBANDS = -1104.32855891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.60873055 eV
energy without entropy = 1450.59379431 energy(sigma->0) = 1450.60375180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220294E+04 (-0.1145875E+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 = 15543.88799734
-Hartree energ DENC = -21059.34940029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.53380397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01009339
eigenvalues EBANDS = -2324.61821095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.31423566 eV
energy without entropy = 230.30414227 energy(sigma->0) = 230.31087120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5921341E+03 (-0.5876410E+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 = 15543.88799734
-Hartree energ DENC = -21059.34940029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.53380397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02614952
eigenvalues EBANDS = -2916.76837370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.81987096 eV
energy without entropy = -361.84602048 energy(sigma->0) = -361.82858747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7064900E+02 (-0.7038394E+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 = 15543.88799734
-Hartree energ DENC = -21059.34940029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.53380397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02120702
eigenvalues EBANDS = -2987.41243031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.46887008 eV
energy without entropy = -432.49007710 energy(sigma->0) = -432.47593908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1598348E+01 (-0.1595324E+01)
number of electron 183.9999930 magnetization
augmentation part 8.2739297 magnetization
Broyden mixing:
rms(total) = 0.42639E+01 rms(broyden)= 0.42615E+01
rms(prec ) = 0.44233E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21059.34940029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.53380397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02145902
eigenvalues EBANDS = -2989.01103047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.06721823 eV
energy without entropy = -434.08867725 energy(sigma->0) = -434.07437124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4567295E+02 (-0.1484737E+02)
number of electron 183.9999947 magnetization
augmentation part 6.3744034 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20803E+01
rms(prec ) = 0.21189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21487.27763226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.69535158
PAW double counting = 10141.57860939 -9996.08617175
entropy T*S EENTRO = 0.03526654
eigenvalues EBANDS = -2535.46939264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.39426621 eV
energy without entropy = -388.42953275 energy(sigma->0) = -388.40602172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3421895E+01 (-0.1262457E+01)
number of electron 183.9999949 magnetization
augmentation part 6.0916044 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21629.52825809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.76937053
PAW double counting = 15058.12953336 -14913.35320144
entropy T*S EENTRO = 0.02688663
eigenvalues EBANDS = -2397.14640560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.97237168 eV
energy without entropy = -384.99925831 energy(sigma->0) = -384.98133389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1453769E+01 (-0.1995065E+00)
number of electron 183.9999948 magnetization
augmentation part 6.1815793 magnetization
Broyden mixing:
rms(total) = 0.43133E+00 rms(broyden)= 0.43127E+00
rms(prec ) = 0.45126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.2537 1.0709 1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21704.64644369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.76500599
PAW double counting = 17317.10414176 -17172.55011696
entropy T*S EENTRO = 0.04381270
eigenvalues EBANDS = -2324.36470520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51860246 eV
energy without entropy = -383.56241516 energy(sigma->0) = -383.53320669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5399985E+00 (-0.1173033E+00)
number of electron 183.9999948 magnetization
augmentation part 6.1596247 magnetization
Broyden mixing:
rms(total) = 0.10762E+00 rms(broyden)= 0.10748E+00
rms(prec ) = 0.12773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
2.3297 1.0632 1.0632 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21787.58714153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.77095190
PAW double counting = 18963.75286101 -18819.49027788
entropy T*S EENTRO = 0.02752921
eigenvalues EBANDS = -2244.58222963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97860398 eV
energy without entropy = -383.00613319 energy(sigma->0) = -382.98778038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7075993E-01 (-0.1348514E-01)
number of electron 183.9999948 magnetization
augmentation part 6.1477506 magnetization
Broyden mixing:
rms(total) = 0.88778E-01 rms(broyden)= 0.88741E-01
rms(prec ) = 0.10537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
2.2843 1.2106 0.9281 0.9724 0.9724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21808.98315652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40999221
PAW double counting = 19089.55290557 -18945.27764548
entropy T*S EENTRO = 0.04150096
eigenvalues EBANDS = -2223.78114373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90784404 eV
energy without entropy = -382.94934500 energy(sigma->0) = -382.92167770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3966808E-01 (-0.9628104E-02)
number of electron 183.9999948 magnetization
augmentation part 6.1456043 magnetization
Broyden mixing:
rms(total) = 0.65475E-01 rms(broyden)= 0.65379E-01
rms(prec ) = 0.80430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
2.1292 1.7456 1.0541 1.0541 0.8109 0.8109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21822.63949487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60552259
PAW double counting = 19073.10023697 -18928.76778442
entropy T*S EENTRO = 0.05104680
eigenvalues EBANDS = -2210.34740597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86817596 eV
energy without entropy = -382.91922276 energy(sigma->0) = -382.88519156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2125979E-01 (-0.3174839E-02)
number of electron 183.9999948 magnetization
augmentation part 6.1433396 magnetization
Broyden mixing:
rms(total) = 0.43311E-01 rms(broyden)= 0.43197E-01
rms(prec ) = 0.58292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.3650 2.3650 1.1330 1.1330 0.9252 0.6857 0.6857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21838.56091921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86856085
PAW double counting = 19056.92954853 -18912.55195675
entropy T*S EENTRO = 0.05407768
eigenvalues EBANDS = -2194.71593020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84691617 eV
energy without entropy = -382.90099385 energy(sigma->0) = -382.86494206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7032206E-02 (-0.1604818E-01)
number of electron 183.9999949 magnetization
augmentation part 6.1394688 magnetization
Broyden mixing:
rms(total) = 0.75025E-01 rms(broyden)= 0.74836E-01
rms(prec ) = 0.86258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.4315 2.4315 1.1059 1.1059 0.8346 0.8082 0.8082 0.3707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21857.18135510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16954945
PAW double counting = 19053.31528451 -18908.89508486
entropy T*S EENTRO = 0.04803846
eigenvalues EBANDS = -2176.42601937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83988397 eV
energy without entropy = -382.88792242 energy(sigma->0) = -382.85589679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9568700E-02 (-0.1897412E-02)
number of electron 183.9999948 magnetization
augmentation part 6.1411959 magnetization
Broyden mixing:
rms(total) = 0.36204E-01 rms(broyden)= 0.36144E-01
rms(prec ) = 0.44564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
2.6651 2.6651 1.1161 1.1161 0.9325 0.8901 0.8901 0.4330 0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21862.20640037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23359730
PAW double counting = 19049.31478934 -18904.88686926
entropy T*S EENTRO = 0.05065445
eigenvalues EBANDS = -2171.46578966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83031527 eV
energy without entropy = -382.88096971 energy(sigma->0) = -382.84720008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5724559E-03 (-0.6690821E-03)
number of electron 183.9999948 magnetization
augmentation part 6.1392134 magnetization
Broyden mixing:
rms(total) = 0.25556E-01 rms(broyden)= 0.25543E-01
rms(prec ) = 0.32276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
3.0474 2.5615 1.1352 1.1352 0.9381 0.9381 0.9876 0.6188 0.6188 0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21873.54995508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38162332
PAW double counting = 19037.07866445 -18892.63435226
entropy T*S EENTRO = 0.05038526
eigenvalues EBANDS = -2160.28695635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83088772 eV
energy without entropy = -382.88127298 energy(sigma->0) = -382.84768281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7089810E-02 (-0.8593301E-03)
number of electron 183.9999948 magnetization
augmentation part 6.1381777 magnetization
Broyden mixing:
rms(total) = 0.16526E-01 rms(broyden)= 0.16406E-01
rms(prec ) = 0.21561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
3.4986 2.4975 1.3376 1.3376 0.9251 0.9251 1.0159 1.0159 0.5435 0.5435
0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21882.55617222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47115100
PAW double counting = 19022.38918923 -18877.93919410
entropy T*S EENTRO = 0.05204559
eigenvalues EBANDS = -2151.38469996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83797753 eV
energy without entropy = -382.89002312 energy(sigma->0) = -382.85532606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9510769E-02 (-0.2809979E-03)
number of electron 183.9999948 magnetization
augmentation part 6.1376655 magnetization
Broyden mixing:
rms(total) = 0.10980E-01 rms(broyden)= 0.10974E-01
rms(prec ) = 0.14174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
4.1791 2.4504 1.9212 1.1655 1.1655 0.9766 0.9766 0.8681 0.8681 0.5904
0.5904 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21890.76822491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52885630
PAW double counting = 19008.93760551 -18864.48221475
entropy T*S EENTRO = 0.05091273
eigenvalues EBANDS = -2143.24412612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84748830 eV
energy without entropy = -382.89840103 energy(sigma->0) = -382.86445921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8555162E-02 (-0.1879485E-03)
number of electron 183.9999948 magnetization
augmentation part 6.1375228 magnetization
Broyden mixing:
rms(total) = 0.69678E-02 rms(broyden)= 0.69594E-02
rms(prec ) = 0.89992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
5.1741 2.5991 2.3763 1.1387 1.1210 1.1210 0.9512 0.9512 0.9591 0.9591
0.5701 0.5701 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21896.87002272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56401909
PAW double counting = 19002.88414156 -18858.42567183
entropy T*S EENTRO = 0.05076125
eigenvalues EBANDS = -2137.18897376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85604346 eV
energy without entropy = -382.90680471 energy(sigma->0) = -382.87296388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1003593E-01 (-0.1160668E-03)
number of electron 183.9999948 magnetization
augmentation part 6.1377425 magnetization
Broyden mixing:
rms(total) = 0.52030E-02 rms(broyden)= 0.51943E-02
rms(prec ) = 0.62976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
5.7661 2.7520 2.4311 1.1891 1.1402 1.1402 1.0196 1.0196 0.9274 0.9274
0.7919 0.5766 0.5766 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21901.03749413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57092594
PAW double counting = 19002.28541018 -18857.82582497
entropy T*S EENTRO = 0.05126303
eigenvalues EBANDS = -2133.04006238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86607939 eV
energy without entropy = -382.91734242 energy(sigma->0) = -382.88316707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4197242E-02 (-0.3459826E-04)
number of electron 183.9999948 magnetization
augmentation part 6.1378177 magnetization
Broyden mixing:
rms(total) = 0.35285E-02 rms(broyden)= 0.35249E-02
rms(prec ) = 0.42863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
5.9221 2.7401 2.4924 1.2657 1.2657 1.1002 1.0281 1.0281 0.9210 0.9210
0.7396 0.7396 0.5763 0.5763 0.4064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21902.14980099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57053649
PAW double counting = 19004.84260440 -18860.38288596
entropy T*S EENTRO = 0.05105327
eigenvalues EBANDS = -2131.93148679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87027663 eV
energy without entropy = -382.92132990 energy(sigma->0) = -382.88729439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3003145E-02 (-0.9865546E-05)
number of electron 183.9999948 magnetization
augmentation part 6.1376691 magnetization
Broyden mixing:
rms(total) = 0.30570E-02 rms(broyden)= 0.30564E-02
rms(prec ) = 0.37460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
6.6941 3.1009 2.2020 2.2020 1.3437 1.3437 0.9603 0.9603 1.0140 1.0140
0.8860 0.8675 0.8675 0.5764 0.5764 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21902.59843880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56925912
PAW double counting = 19008.67704463 -18864.21779943
entropy T*S EENTRO = 0.05114802
eigenvalues EBANDS = -2131.48419625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87327978 eV
energy without entropy = -382.92442780 energy(sigma->0) = -382.89032912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6052237E-02 (-0.4499708E-04)
number of electron 183.9999948 magnetization
augmentation part 6.1375160 magnetization
Broyden mixing:
rms(total) = 0.22315E-02 rms(broyden)= 0.22218E-02
rms(prec ) = 0.25674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6069
7.3595 3.6147 2.3855 2.3855 1.1945 1.1945 0.9419 0.9419 1.1416 1.1416
0.8357 0.8357 0.8936 0.8936 0.5759 0.5759 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.49938224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55905624
PAW double counting = 19014.63346605 -18870.17347657
entropy T*S EENTRO = 0.05091321
eigenvalues EBANDS = -2130.57961165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87933201 eV
energy without entropy = -382.93024523 energy(sigma->0) = -382.89630308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1460320E-02 (-0.7713176E-05)
number of electron 183.9999948 magnetization
augmentation part 6.1374425 magnetization
Broyden mixing:
rms(total) = 0.17740E-02 rms(broyden)= 0.17737E-02
rms(prec ) = 0.19735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
7.5508 3.6745 2.3898 2.3898 1.4106 1.4106 1.0443 1.0443 0.9348 0.9348
1.0080 1.0080 0.8809 0.8809 0.8402 0.5763 0.5763 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.74940619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55738974
PAW double counting = 19015.31901429 -18870.85911442
entropy T*S EENTRO = 0.05097978
eigenvalues EBANDS = -2130.32935848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88079233 eV
energy without entropy = -382.93177212 energy(sigma->0) = -382.89778559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9777678E-03 (-0.6252987E-05)
number of electron 183.9999948 magnetization
augmentation part 6.1374745 magnetization
Broyden mixing:
rms(total) = 0.15205E-02 rms(broyden)= 0.15138E-02
rms(prec ) = 0.17724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
7.6188 4.0556 2.2543 2.2543 1.8874 1.2781 1.1467 1.1467 0.9877 0.9877
1.1307 0.8741 0.8741 0.9657 0.8343 0.8343 0.5763 0.5763 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.81265367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55539511
PAW double counting = 19013.25254150 -18868.79258919
entropy T*S EENTRO = 0.05118687
eigenvalues EBANDS = -2130.26535366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88177010 eV
energy without entropy = -382.93295697 energy(sigma->0) = -382.89883239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5678402E-03 (-0.1668987E-05)
number of electron 183.9999948 magnetization
augmentation part 6.1374390 magnetization
Broyden mixing:
rms(total) = 0.82672E-03 rms(broyden)= 0.82581E-03
rms(prec ) = 0.95600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
8.0195 4.4098 2.5187 2.5187 1.6585 1.6585 1.0375 1.0375 1.1894 1.0890
1.0890 0.9579 0.9579 0.8593 0.8593 0.5764 0.5764 0.4066 0.7891 0.7891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.86137912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55486928
PAW double counting = 19013.22824406 -18868.76857440
entropy T*S EENTRO = 0.05105714
eigenvalues EBANDS = -2130.21625785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88233794 eV
energy without entropy = -382.93339508 energy(sigma->0) = -382.89935699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3757590E-03 (-0.1645096E-05)
number of electron 183.9999948 magnetization
augmentation part 6.1374344 magnetization
Broyden mixing:
rms(total) = 0.39554E-03 rms(broyden)= 0.39291E-03
rms(prec ) = 0.47317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
8.1227 4.8616 2.5784 2.5784 1.5940 1.5940 1.3479 1.0693 1.0693 1.1553
1.1553 0.9627 0.9627 0.8312 0.8312 0.8986 0.8102 0.8102 0.5763 0.5763
0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.89075256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55407119
PAW double counting = 19012.79509881 -18868.33525843
entropy T*S EENTRO = 0.05098390
eigenvalues EBANDS = -2130.18655956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88271370 eV
energy without entropy = -382.93369761 energy(sigma->0) = -382.89970834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1858493E-03 (-0.5425375E-06)
number of electron 183.9999948 magnetization
augmentation part 6.1374337 magnetization
Broyden mixing:
rms(total) = 0.30409E-03 rms(broyden)= 0.30376E-03
rms(prec ) = 0.36116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6805
8.3524 5.1556 2.6241 2.6241 1.7746 1.7746 1.0873 1.0873 1.2807 1.1186
1.1186 1.0134 1.0134 1.0370 1.0370 0.8673 0.8673 0.4066 0.5763 0.5763
0.7896 0.7896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.89998214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55393430
PAW double counting = 19012.85206266 -18868.39226400
entropy T*S EENTRO = 0.05100696
eigenvalues EBANDS = -2130.17736028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88289955 eV
energy without entropy = -382.93390651 energy(sigma->0) = -382.89990187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1076409E-03 (-0.3396102E-06)
number of electron 183.9999948 magnetization
augmentation part 6.1374312 magnetization
Broyden mixing:
rms(total) = 0.27527E-03 rms(broyden)= 0.27462E-03
rms(prec ) = 0.32457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
8.4847 5.6710 2.9777 2.4841 1.8755 1.8755 1.3438 1.3438 1.0540 1.0540
1.2265 1.2265 0.9684 0.9684 0.4066 0.5763 0.5763 0.8431 0.8431 1.0487
0.8571 0.8571 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.91198341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55365079
PAW double counting = 19012.79577908 -18868.33599732
entropy T*S EENTRO = 0.05098847
eigenvalues EBANDS = -2130.16514774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88300719 eV
energy without entropy = -382.93399566 energy(sigma->0) = -382.90000335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8592353E-04 (-0.2674261E-06)
number of electron 183.9999948 magnetization
augmentation part 6.1374347 magnetization
Broyden mixing:
rms(total) = 0.15879E-03 rms(broyden)= 0.15868E-03
rms(prec ) = 0.18903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7238
8.5270 5.9051 3.0220 2.5314 2.1551 2.1551 1.3122 1.3122 1.3056 1.3056
1.0390 1.0390 0.9866 0.9866 0.4066 0.5763 0.5763 0.8496 0.8496 0.9770
0.9770 0.9701 0.8036 0.8036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.91757671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55364994
PAW double counting = 19012.72111244 -18868.26131518
entropy T*S EENTRO = 0.05100459
eigenvalues EBANDS = -2130.15967113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88309311 eV
energy without entropy = -382.93409770 energy(sigma->0) = -382.90009464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3906083E-04 (-0.1497902E-06)
number of electron 183.9999948 magnetization
augmentation part 6.1374384 magnetization
Broyden mixing:
rms(total) = 0.11748E-03 rms(broyden)= 0.11691E-03
rms(prec ) = 0.13512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
8.5723 6.1582 3.4798 2.3567 2.3567 1.9635 1.3450 1.3450 1.4294 1.4294
1.0528 1.0528 0.9722 0.9722 0.4066 0.5763 0.5763 0.8437 0.8437 1.0730
1.0730 0.9438 0.9438 0.7994 0.7994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.92813189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55370292
PAW double counting = 19012.73153799 -18868.27173226
entropy T*S EENTRO = 0.05101889
eigenvalues EBANDS = -2130.14923077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88313218 eV
energy without entropy = -382.93415106 energy(sigma->0) = -382.90013847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1913445E-04 (-0.9470313E-07)
number of electron 183.9999948 magnetization
augmentation part 6.1374376 magnetization
Broyden mixing:
rms(total) = 0.16814E-03 rms(broyden)= 0.16799E-03
rms(prec ) = 0.18698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7709
8.6764 6.3040 3.7582 2.5528 2.5528 2.0420 2.0420 1.3267 1.3267 1.0418
1.0418 1.2263 1.1439 1.1439 0.9792 0.9792 1.0673 1.0673 0.4066 0.5763
0.5763 0.8521 0.8521 0.8169 0.8169 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.93692239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55384637
PAW double counting = 19012.72256017 -18868.26275030
entropy T*S EENTRO = 0.05102001
eigenvalues EBANDS = -2130.14060810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88315131 eV
energy without entropy = -382.93417132 energy(sigma->0) = -382.90015798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1239506E-04 (-0.6099487E-07)
number of electron 183.9999948 magnetization
augmentation part 6.1374384 magnetization
Broyden mixing:
rms(total) = 0.57051E-04 rms(broyden)= 0.56706E-04
rms(prec ) = 0.63734E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7693
8.6968 6.6620 4.1590 2.6415 2.5398 1.9887 1.9887 1.3155 1.3155 1.0530
1.0530 1.1917 1.1917 0.9807 0.9807 1.1359 1.1177 1.1177 0.4066 0.5763
0.5763 0.8513 0.8513 0.8856 0.8856 0.8046 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.94319388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55386074
PAW double counting = 19012.72913624 -18868.26935493
entropy T*S EENTRO = 0.05100997
eigenvalues EBANDS = -2130.13432479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88316370 eV
energy without entropy = -382.93417367 energy(sigma->0) = -382.90016703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4720196E-05 (-0.2887951E-07)
number of electron 183.9999948 magnetization
augmentation part 6.1374384 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15543.88799734
-Hartree energ DENC = -21903.94517997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55387331
PAW double counting = 19012.76605250 -18868.30627518
entropy T*S EENTRO = 0.05101144
eigenvalues EBANDS = -2130.13235346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88316843 eV
energy without entropy = -382.93417987 energy(sigma->0) = -382.90017224
--------------------------------------------------------------------------------------------------------
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 -57.5345 2 -57.3867 3 -57.9360 4 -57.6177 5 -57.5593
6 -58.0843 7 -93.0042 8 -93.4795 9 -92.9518 10 -92.7141
11 -92.7695 12 -93.1156 13 -93.5946 14 -93.1339 15 -92.8047
16 -92.7397 17 -79.3226 18 -79.6461 19 -80.3963 20 -80.2062
21 -79.5464 22 -79.7539 23 -80.5376 24 -80.3081 25 -71.9005
26 -72.2517 27 -72.1829 28 -71.9274 29 -72.1401 30 -72.2850
31 -41.6626 32 -41.5670 33 -43.3669 34 -41.1829 35 -41.1363
36 -41.2446 37 -41.7360 38 -41.7688 39 -41.7019 40 -44.7142
41 -44.6467 42 -39.6288 43 -39.7291 44 -39.7181 45 -39.5566
46 -39.7449 47 -39.8332 48 -42.9236 49 -42.9410 50 -42.9322
51 -42.9801 52 -41.8239 53 -41.7141 54 -43.4606 55 -41.3693
56 -41.4620 57 -41.4205 58 -41.8798 59 -41.8940 60 -41.8391
61 -44.8530 62 -44.7761 63 -39.9549 64 -39.8485 65 -39.8397
66 -39.8216 67 -39.6875 68 -39.7773 69 -42.8912 70 -42.8630
71 -43.0008 72 -43.0108
E-fermi : -5.1567 XC(G=0): -1.0171 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1091 2.00000
2 -24.9679 2.00000
3 -24.5649 2.00000
4 -24.4094 2.00000
5 -24.1089 2.00000
6 -24.0285 2.00000
7 -23.5678 2.00000
8 -23.4935 2.00000
9 -20.6798 2.00000
10 -20.4832 2.00000
11 -20.3592 2.00000
12 -20.2960 2.00000
13 -19.5350 2.00000
14 -19.4311 2.00000
15 -17.3722 2.00000
16 -17.1929 2.00000
17 -16.9056 2.00000
18 -16.6628 2.00000
19 -16.4218 2.00000
20 -16.2387 2.00000
21 -13.7102 2.00000
22 -13.5503 2.00000
23 -13.3825 2.00000
24 -13.1685 2.00000
25 -12.7663 2.00000
26 -12.7463 2.00000
27 -12.5795 2.00000
28 -12.4690 2.00000
29 -12.2451 2.00000
30 -12.0336 2.00000
31 -11.6859 2.00000
32 -11.5637 2.00000
33 -11.4182 2.00000
34 -11.4029 2.00000
35 -11.3533 2.00000
36 -11.2980 2.00000
37 -10.5459 2.00000
38 -10.4880 2.00000
39 -10.3374 2.00000
40 -10.1451 2.00000
41 -10.0840 2.00000
42 -9.9268 2.00000
43 -9.8897 2.00000
44 -9.7506 2.00000
45 -9.7350 2.00000
46 -9.6423 2.00000
47 -9.5691 2.00000
48 -9.5389 2.00000
49 -9.4917 2.00000
50 -9.3792 2.00000
51 -9.2770 2.00000
52 -9.2276 2.00000
53 -9.1005 2.00000
54 -9.0491 2.00000
55 -9.0130 2.00000
56 -8.8662 2.00000
57 -8.8482 2.00000
58 -8.6792 2.00000
59 -8.6130 2.00000
60 -8.5947 2.00000
61 -8.4877 2.00000
62 -8.3073 2.00000
63 -8.2055 2.00000
64 -8.1579 2.00000
65 -8.1380 2.00000
66 -8.0135 2.00000
67 -7.9272 2.00000
68 -7.8557 2.00000
69 -7.7898 2.00000
70 -7.7495 2.00000
71 -7.5258 2.00000
72 -7.4287 2.00000
73 -7.4228 2.00000
74 -7.3206 2.00000
75 -7.1778 2.00000
76 -7.1124 2.00000
77 -7.0446 2.00000
78 -6.9840 2.00000
79 -6.8819 2.00000
80 -6.8008 2.00000
81 -6.7884 2.00000
82 -6.6551 2.00000
83 -6.6155 2.00000
84 -6.4822 2.00000
85 -6.0652 2.00000
86 -6.0253 2.00000
87 -5.8824 2.00000
88 -5.7965 2.00006
89 -5.4415 2.06175
90 -5.3706 2.06179
91 -5.3256 2.00110
92 -5.2850 1.87530
93 -0.8388 -0.00000
94 -0.7400 -0.00000
95 -0.4154 -0.00000
96 -0.2725 -0.00000
97 -0.1920 -0.00000
98 -0.1051 -0.00000
99 -0.0218 -0.00000
100 0.0099 -0.00000
101 0.1662 -0.00000
102 0.2270 0.00000
103 0.2704 0.00000
104 0.3409 0.00000
105 0.3880 0.00000
106 0.4211 0.00000
107 0.5194 0.00000
108 0.5659 0.00000
109 0.5762 0.00000
110 0.6212 0.00000
111 0.6728 0.00000
112 0.6804 0.00000
113 0.7013 0.00000
114 0.7296 0.00000
115 0.7696 0.00000
116 0.7988 0.00000
117 0.8155 0.00000
118 0.8337 0.00000
119 0.8528 0.00000
120 0.8914 0.00000
121 0.9098 0.00000
122 0.9455 0.00000
123 0.9877 0.00000
124 1.0461 0.00000
125 1.0730 0.00000
126 1.0951 0.00000
127 1.1258 0.00000
128 1.1427 0.00000
129 1.1606 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.256 -3.075 0.099 0.201 -0.035 0.015 0.031 -0.006
-3.075 1.331 -0.074 -0.159 0.035 -0.008 -0.017 0.004
0.099 -0.074 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.035 0.035 -0.005 0.002 1.603 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4704.68152 4842.18442 5997.00944 707.62075 -491.89941 1143.58595
Hartree 6660.24068 6963.98839 8279.71879 628.26023 -423.14214 1118.11531
E(xc) -723.96160 -724.44078 -724.20402 0.14078 -0.29688 -0.09261
Local -13352.77841-13795.87235-16248.80232 -1333.19540 895.19393 -2268.10577
n-local -65.20975 -60.79606 -63.57762 -0.72505 0.20666 -1.98722
augment 10.79915 10.06380 9.97440 -0.26851 1.35808 0.04462
Kinetic 2748.92012 2741.32118 2724.50948 1.07819 18.89011 10.74958
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5455445 -10.7886695 -12.6091085 2.9109842 0.3103505 2.3098744
in kB -0.8091965 -1.9205957 -2.2446698 0.5182125 0.0552485 0.4112032
external PRESSURE = -1.6581540 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
-----------------------------------------------------------------------------------------------
0.107E+03 -.310E+02 -.107E+03 -.106E+03 0.296E+02 0.103E+03 -.122E+01 0.136E+01 0.328E+01 -.157E-05 -.132E-04 0.554E-04
0.658E+02 0.185E+03 0.284E+02 -.655E+02 -.181E+03 -.282E+02 -.326E+00 -.307E+01 -.274E+00 0.426E-04 -.337E-04 0.173E-04
0.160E+03 0.112E+03 0.252E+02 -.159E+03 -.109E+03 -.250E+02 -.166E+01 -.260E+01 -.239E+00 -.142E-04 0.117E-04 0.789E-05
-.155E+03 -.344E+02 -.101E+03 0.153E+03 0.352E+02 0.983E+02 0.165E+01 -.112E+01 0.258E+01 -.201E-04 0.984E-05 -.118E-04
0.527E+02 -.816E+02 -.126E+03 -.499E+02 0.825E+02 0.126E+03 -.323E+01 -.928E+00 0.211E-01 -.776E-04 0.413E-04 -.281E-04
0.501E+02 -.155E+03 -.621E+02 -.481E+02 0.153E+03 0.609E+02 -.204E+01 0.170E+01 0.115E+01 -.376E-04 -.827E-04 0.591E-04
0.939E+02 0.564E+02 0.933E+00 -.960E+02 -.581E+02 -.232E+01 0.200E+01 0.166E+01 0.137E+01 -.134E-04 -.519E-04 -.914E-04
0.124E+03 0.232E+02 -.210E+02 -.124E+03 -.261E+02 0.227E+02 0.643E-01 0.283E+01 -.173E+01 -.366E-04 0.302E-04 0.685E-04
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-.363E+02 0.108E+03 0.782E+02 0.374E+02 -.108E+03 -.785E+02 -.151E+01 -.127E+01 -.609E-01 -.828E-04 0.883E-04 -.176E-04
0.276E+02 0.167E+03 -.855E+02 -.279E+02 -.168E+03 0.864E+02 0.386E+00 0.219E+01 -.119E+01 0.445E-04 0.457E-04 -.128E-03
-.724E+02 -.586E+02 -.439E+02 0.707E+02 0.619E+02 0.459E+02 0.190E+01 -.326E+01 -.245E+01 -.491E-04 0.623E-04 -.624E-04
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0.424E+02 0.110E+03 0.942E+02 -.443E+02 -.111E+03 -.959E+02 0.193E+01 0.482E+00 0.180E+01 -.210E-03 0.153E-03 0.259E-04
0.572E+02 0.123E+03 -.106E+03 -.587E+02 -.122E+03 0.108E+03 0.152E+01 -.122E+00 -.216E+01 -.683E-04 -.287E-05 -.186E-05
-.717E+02 -.637E+02 0.266E+03 0.108E+03 0.608E+02 -.276E+03 -.360E+02 0.290E+01 0.105E+02 0.111E-03 -.455E-04 0.275E-04
0.968E+02 -.578E+02 -.108E+03 -.104E+03 0.550E+02 0.126E+03 0.680E+01 0.285E+01 -.180E+02 0.233E-03 -.288E-04 0.229E-04
0.750E+02 -.113E+03 0.244E+03 -.412E+02 0.104E+03 -.242E+03 -.338E+02 0.842E+01 -.180E+01 -.117E-04 -.797E-04 -.873E-05
0.244E+03 -.228E+03 -.520E+02 -.228E+03 0.261E+03 0.434E+02 -.158E+02 -.332E+02 0.859E+01 0.434E-04 -.416E-04 0.868E-04
-.384E+02 0.797E+01 0.297E+03 0.211E+02 -.361E+02 -.313E+03 0.175E+02 0.285E+02 0.157E+02 -.608E-04 -.786E-05 -.113E-03
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0.167E+02 0.637E+02 -.194E+02 -.172E+02 -.654E+02 0.206E+02 0.644E+00 0.168E+01 -.131E+01 0.975E-04 0.805E-04 -.261E-05
0.106E+03 0.409E+02 -.211E+03 -.105E+03 -.557E+02 0.214E+03 -.103E+01 0.148E+02 -.339E+01 0.118E-04 0.134E-03 -.130E-03
0.375E+02 -.140E+03 0.104E+03 -.540E+02 0.143E+03 -.116E+03 0.163E+02 -.309E+01 0.121E+02 -.317E-03 -.230E-04 -.128E-03
-.586E+02 0.139E+03 0.265E+01 0.572E+02 -.140E+03 -.225E+01 0.140E+01 0.638E+00 -.496E+00 -.340E-04 0.768E-04 0.191E-04
-.842E+02 0.852E+02 -.217E+03 0.714E+02 -.905E+02 0.223E+03 0.130E+02 0.523E+01 -.536E+01 0.288E-04 0.226E-04 -.499E-04
-.803E+02 0.189E+03 0.104E+03 0.664E+02 -.190E+03 -.110E+03 0.139E+02 0.125E+01 0.601E+01 0.284E-04 0.109E-03 0.902E-04
0.460E+02 0.279E+02 -.720E+02 -.476E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 -.150E-05 0.357E-05 0.170E-04
0.113E+02 -.740E+02 -.428E+02 -.101E+02 0.788E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.249E-05 -.100E-04 0.154E-04
0.473E+02 -.467E+02 0.779E+02 -.534E+02 0.501E+02 -.818E+02 0.612E+01 -.338E+01 0.393E+01 0.499E-04 -.243E-04 0.142E-04
0.287E+02 0.637E+02 -.495E+02 -.294E+02 -.660E+02 0.543E+02 0.718E+00 0.230E+01 -.481E+01 0.175E-04 -.225E-05 -.883E-05
-.338E+02 0.606E+02 0.342E+02 0.385E+02 -.625E+02 -.362E+02 -.465E+01 0.190E+01 0.197E+01 0.329E-05 -.609E-05 0.128E-04
0.513E+02 0.586E+02 0.414E+02 -.551E+02 -.603E+02 -.447E+02 0.386E+01 0.171E+01 0.327E+01 0.253E-04 -.450E-05 0.108E-04
0.733E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.506E+02 0.389E+01 -.555E+00 0.367E+01 -.139E-05 0.281E-05 -.681E-05
0.582E+02 0.405E+02 -.475E+02 -.605E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.386E-05 0.539E-05 0.192E-04
0.461E+01 0.678E+02 0.278E+02 -.136E+01 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.174E+01 0.912E-05 -.545E-05 -.657E-05
0.660E+02 -.598E+02 0.935E+02 -.706E+02 0.638E+02 -.991E+02 0.458E+01 -.397E+01 0.566E+01 -.111E-04 -.185E-06 -.254E-04
0.115E+03 0.382E+00 -.451E+02 -.122E+03 -.225E+01 0.484E+02 0.734E+01 0.187E+01 -.336E+01 0.451E-04 0.702E-05 0.193E-05
-.603E+01 -.346E+02 0.509E+02 0.699E+01 0.354E+02 -.538E+02 -.110E+01 -.864E+00 0.289E+01 0.357E-04 -.613E-05 0.284E-04
0.121E+02 -.633E+02 -.291E+02 -.122E+02 0.657E+02 0.310E+02 0.202E-01 -.240E+01 -.189E+01 0.299E-04 -.169E-04 -.123E-05
-.589E+01 0.370E+02 -.102E+02 0.746E+01 -.387E+02 0.118E+02 -.156E+01 0.190E+01 -.169E+01 -.529E-04 0.266E-04 -.226E-04
-.263E+01 0.264E+02 0.579E+02 0.271E+01 -.273E+02 -.603E+02 -.275E+00 0.859E+00 0.279E+01 -.171E-04 0.277E-04 0.283E-04
0.290E+02 0.609E+02 -.257E+01 -.311E+02 -.631E+02 0.132E+01 0.195E+01 0.205E+01 0.132E+01 0.212E-04 0.113E-04 -.106E-04
-.133E+02 0.442E+02 -.343E+02 0.158E+02 -.456E+02 0.355E+02 -.252E+01 0.140E+01 -.119E+01 -.152E-04 0.216E-04 -.421E-04
0.879E+02 -.191E+02 -.268E+02 -.945E+02 0.213E+02 0.256E+02 0.669E+01 -.223E+01 0.119E+01 -.376E-04 0.280E-04 -.157E-04
-.174E+02 -.433E+02 -.797E+02 0.207E+02 0.475E+02 0.843E+02 -.340E+01 -.419E+01 -.465E+01 0.223E-04 0.504E-04 0.101E-04
-.450E+02 -.314E+02 0.604E+02 0.517E+02 0.332E+02 -.641E+02 -.634E+01 -.140E+01 0.354E+01 -.550E-04 -.553E-05 -.684E-06
0.162E+02 -.602E+02 -.616E+02 -.164E+02 0.638E+02 0.682E+02 0.429E+00 -.320E+01 -.653E+01 -.295E-04 -.244E-04 -.374E-04
-.205E+02 -.110E+02 -.860E+02 0.197E+02 0.110E+02 0.912E+02 0.114E+01 0.123E+00 -.513E+01 -.799E-05 0.739E-05 0.148E-05
-.972E+02 0.160E+02 -.710E+01 0.102E+03 -.177E+02 0.640E+01 -.492E+01 0.190E+01 0.854E+00 -.161E-04 0.372E-05 -.630E-05
-.372E+02 -.610E+02 0.804E+02 0.398E+02 0.671E+02 -.834E+02 -.289E+01 -.639E+01 0.326E+01 -.166E-04 -.246E-04 -.117E-04
0.101E+02 -.103E+02 -.857E+02 -.102E+02 0.981E+01 0.903E+02 0.331E+00 0.681E+00 -.514E+01 -.185E-04 0.166E-04 0.333E-05
0.257E+02 0.302E+02 -.173E+01 -.283E+02 -.344E+02 -.128E+00 0.187E+01 0.447E+01 0.221E+01 -.319E-04 0.186E-04 -.120E-04
0.405E+02 -.665E+02 -.781E+01 -.430E+02 0.701E+02 0.658E+01 0.262E+01 -.418E+01 0.145E+01 -.185E-04 -.102E-04 -.175E-05
0.104E+02 -.831E+02 0.142E+02 -.106E+02 0.880E+02 -.164E+02 0.170E+00 -.493E+01 0.213E+01 -.869E-05 -.298E-04 0.128E-04
0.325E+01 -.371E+02 -.736E+02 -.301E+01 0.377E+02 0.789E+02 -.221E+00 -.578E+00 -.533E+01 -.722E-05 -.171E-04 0.363E-04
0.613E+02 -.172E+02 0.194E+00 -.660E+02 0.148E+02 -.131E+01 0.477E+01 0.230E+01 0.110E+01 -.152E-04 -.248E-04 0.717E-05
-.360E+02 -.896E+02 0.876E+02 0.380E+02 0.959E+02 -.927E+02 -.200E+01 -.628E+01 0.504E+01 -.619E-05 -.321E-04 -.217E-04
-.381E+02 -.907E+02 -.720E+02 0.384E+02 0.968E+02 0.779E+02 -.278E+00 -.600E+01 -.581E+01 -.766E-05 -.421E-04 0.371E-05
-.492E+02 0.153E+02 0.527E+02 0.499E+02 -.155E+02 -.558E+02 -.713E+00 0.104E+00 0.302E+01 0.259E-04 0.242E-04 -.164E-04
-.743E+02 0.263E+02 -.193E+02 0.768E+02 -.272E+02 0.210E+02 -.245E+01 0.790E+00 -.175E+01 0.308E-04 0.821E-06 -.488E-05
0.351E+02 0.481E+02 0.176E+01 -.377E+02 -.495E+02 -.758E+00 0.264E+01 0.134E+01 -.992E+00 -.568E-04 0.532E-05 0.853E-05
0.422E+01 0.344E+01 0.554E+02 -.477E+01 -.163E+01 -.579E+02 0.546E+00 -.180E+01 0.250E+01 -.323E-04 0.366E-04 -.121E-04
0.294E+02 -.136E+00 -.332E+02 -.317E+02 0.217E+01 0.335E+02 0.232E+01 -.204E+01 -.258E+00 -.333E-04 0.171E-04 -.116E-04
0.154E+02 0.605E+02 -.260E+02 -.165E+02 -.633E+02 0.264E+02 0.112E+01 0.285E+01 -.383E+00 -.175E-04 -.110E-04 -.106E-04
-.308E+02 -.570E+02 -.572E+02 0.321E+02 0.638E+02 0.589E+02 -.123E+01 -.686E+01 -.170E+01 0.756E-06 0.233E-04 0.668E-06
-.781E+02 0.580E+02 -.462E+02 0.836E+02 -.620E+02 0.478E+02 -.560E+01 0.409E+01 -.153E+01 0.161E-04 -.396E-05 -.111E-04
-.719E+02 0.125E+02 0.655E+02 0.771E+02 -.110E+02 -.703E+02 -.515E+01 -.154E+01 0.477E+01 0.827E-04 0.474E-04 -.580E-04
-.365E+02 0.844E+02 -.324E+02 0.385E+02 -.898E+02 0.367E+02 -.193E+01 0.538E+01 -.430E+01 0.256E-04 -.568E-04 0.771E-04
-----------------------------------------------------------------------------------------------
0.347E+02 -.554E+02 -.323E+02 -.185E-12 0.711E-13 0.121E-12 -.347E+02 0.554E+02 0.323E+02 -.164E-03 0.235E-03 -.521E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72359 10.50476 5.10961 -0.028544 -0.005859 -0.011995
8.28420 7.90127 4.37921 0.001247 -0.020148 0.005094
4.37762 9.07961 3.62880 0.012630 0.003227 0.005686
19.20812 12.85662 7.08102 -0.085987 -0.357407 -0.007969
16.42354 11.70075 7.32150 -0.430296 -0.024135 0.070835
17.58465 15.55003 7.07671 0.016795 -0.005115 -0.001524
8.34004 9.76509 4.48234 -0.075698 -0.009486 -0.015923
5.32484 10.67410 3.89611 -0.033789 -0.003339 -0.008612
11.06460 10.75397 5.61430 0.061392 -0.094715 0.000799
13.66050 9.44246 5.52309 -0.371641 -0.620479 -0.356613
11.49589 8.38224 7.50934 0.114493 0.239819 -0.266997
18.02990 11.57698 6.43621 0.157909 0.007431 -0.376725
19.02715 14.56689 6.39820 0.093751 -0.190683 0.048072
18.81518 8.46189 6.30261 -0.029343 0.456800 0.160755
16.85983 6.45166 5.25038 0.046202 0.018315 0.062013
16.71189 7.36762 8.18164 0.010799 0.014770 0.055043
8.71856 10.42178 3.01371 -0.020903 0.003820 -0.029510
9.52396 10.18096 5.55246 -0.210794 0.041637 0.049269
6.05898 11.19649 2.48338 -0.016330 0.020949 -0.023578
4.26240 11.89420 4.30127 -0.042062 -0.003712 0.020556
17.79238 11.71214 4.78675 0.132017 0.375402 0.158638
18.52674 10.03837 6.71755 0.274980 -0.272049 0.029638
18.88585 14.32606 4.74686 0.028422 0.106535 -0.029540
20.44659 15.39110 6.63541 0.116628 0.253013 -0.077559
12.06782 9.46057 6.23718 0.120274 -0.073177 -0.100481
10.63666 9.16235 8.78365 -0.026023 0.019189 0.037588
14.03675 11.11735 5.41803 -0.177708 -0.351446 0.094105
17.44543 7.43994 6.58334 -0.004334 -0.056793 -0.095200
17.77476 7.74517 9.47729 0.183689 -0.087517 0.086934
17.90960 5.19900 4.68824 0.000655 -0.006982 0.024226
6.37664 9.93224 5.98704 -0.002609 0.000719 -0.000499
6.96085 11.52088 5.47207 0.004444 -0.000592 -0.004718
7.95411 10.82881 2.55380 0.012927 -0.007525 0.002798
8.12890 7.44000 5.36631 -0.004108 0.005047 -0.001938
9.23538 7.51923 3.97774 -0.002932 0.005435 0.001596
7.48099 7.55971 3.70850 -0.000390 -0.002224 -0.000607
3.58202 9.20409 2.87854 -0.003482 0.000785 -0.006054
3.91151 8.72599 4.56227 -0.000100 0.004468 -0.004785
5.04915 8.28253 3.27543 -0.004641 -0.002379 -0.001811
5.50187 11.65424 1.83331 0.012495 -0.012618 0.023877
3.41096 11.64580 4.69325 0.030317 -0.000599 -0.010880
11.55688 11.14172 4.26655 -0.144141 -0.004407 -0.011708
11.05744 11.92673 6.54336 0.007032 -0.025733 -0.037809
14.46481 8.49117 6.37136 0.015707 0.226848 -0.135340
13.79358 8.98116 4.08075 -0.186420 -0.041280 0.362442
10.56187 7.40437 6.89557 -0.088522 -0.116347 0.066547
12.70247 7.71924 8.07908 -0.028680 -0.013135 0.014364
9.68815 9.49247 8.60888 0.077835 0.001311 0.053877
11.12397 9.77408 9.43849 -0.080702 -0.061653 -0.076752
14.91383 11.30641 4.95211 0.366913 0.465944 -0.225224
13.99625 11.55666 6.33134 0.225946 0.373470 0.105616
18.97246 12.83766 8.15973 0.358798 0.135112 0.038145
20.22577 12.47436 6.90326 0.134083 0.244122 0.154366
18.17023 12.53945 4.39306 -0.229584 -0.362754 0.278829
16.36958 11.56217 8.42531 0.266920 0.142831 -0.530209
16.02800 10.78156 6.85024 -0.701152 0.255317 0.354669
15.84733 12.60273 7.00572 0.131910 -0.550576 0.223004
17.56267 16.55830 6.63571 -0.004411 0.020797 -0.010235
17.64530 15.66436 8.17012 0.018698 -0.008374 0.007703
16.62033 15.07208 6.84959 0.014650 -0.027269 -0.015902
19.12006 15.07591 4.17702 -0.014917 -0.005358 -0.049628
20.45016 16.08173 7.31277 0.043793 0.103991 0.041144
19.15198 8.38071 4.85337 0.021199 -0.065676 -0.071267
19.98703 8.07348 7.13104 0.063988 -0.098066 0.006884
15.60894 5.81382 5.74401 -0.027734 -0.021922 0.010671
16.61445 7.31228 4.06159 -0.004570 0.017253 -0.023677
15.60786 8.36012 8.30463 0.002909 -0.000493 0.020073
16.18963 5.98119 8.35289 0.011502 -0.012992 -0.000909
17.95921 8.71901 9.70813 0.004575 -0.058462 -0.004392
18.58626 7.16277 9.68563 -0.103981 0.106342 -0.021563
18.64831 5.42174 4.02512 -0.003128 -0.004990 0.000754
18.19513 4.44171 5.30626 -0.008869 0.017767 -0.028479
-----------------------------------------------------------------------------------
total drift: 0.006539 -0.012130 -0.039418
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8831684251 eV
energy without entropy= -382.9341798699 energy(sigma->0) = -382.90017224
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.506 0.013 2.192
5 0.671 1.505 0.017 2.193
6 0.671 1.505 0.017 2.193
7 0.667 0.963 0.336 1.966
8 0.672 0.959 0.318 1.949
9 0.679 0.963 0.269 1.911
10 0.683 0.985 0.237 1.904
11 0.679 0.981 0.234 1.894
12 0.669 0.973 0.345 1.986
13 0.673 0.966 0.323 1.962
14 0.674 0.963 0.272 1.909
15 0.679 0.980 0.235 1.894
16 0.680 0.982 0.238 1.900
17 1.244 2.950 0.010 4.204
18 1.237 2.975 0.005 4.217
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.936 0.010 4.190
22 1.233 2.979 0.004 4.216
23 1.243 2.951 0.010 4.204
24 1.245 2.948 0.011 4.204
25 0.974 2.191 0.006 3.171
26 0.963 2.233 0.014 3.210
27 0.978 2.230 0.016 3.224
28 0.975 2.195 0.006 3.175
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.150 0.001 0.000 0.151
45 0.148 0.001 0.000 0.149
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.164
50 0.162 0.004 0.000 0.167
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.145 0.006 0.000 0.151
55 0.158 0.002 0.000 0.160
56 0.161 0.002 0.000 0.163
57 0.159 0.002 0.000 0.161
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 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.80 3.05 91.96
total amount of memory used by VASP MPI-rank0 563065. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8033. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 709.895
User time (sec): 632.803
System time (sec): 77.092
Elapsed time (sec): 711.406
Maximum memory used (kb): 1304656.
Average memory used (kb): N/A
Minor page faults: 376590
Major page faults: 0
Voluntary context switches: 12718