iterations/neb0_image08_iter6_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:28:48
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.362 0.526 0.424- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.465 0.513 0.412- 39 1.10 37 1.10 38 1.10 8 1.84
4 0.580 0.357 0.308- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.517 0.397 0.463- 55 1.09 57 1.09 56 1.10 12 1.84
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.417 0.569 0.419- 20 1.66 19 1.68 3 1.84 1 1.85
9 0.238 0.477 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.394 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.328 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.575 0.390 0.426- 21 1.65 22 1.65 5 1.84 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.346 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.471 0.527- 9 1.64 7 1.65
19 0.419 0.612 0.515- 40 0.97 8 1.68
20 0.418 0.619 0.331- 41 0.97 8 1.66
21 0.604 0.341 0.493- 54 0.98 12 1.65
22 0.597 0.465 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.211- 62 0.97 13 1.67
25 0.218 0.398 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.442 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 16 1.75 15 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72
30 0.685 0.639 0.633- 72 1.01 71 1.01 15 1.72
31 0.362 0.486 0.373- 1 1.10
32 0.337 0.563 0.402- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.521- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.412- 3 1.10
38 0.465 0.481 0.353- 3 1.10
39 0.466 0.479 0.470- 3 1.10
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.212 0.503 0.480- 9 1.49
44 0.169 0.322 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.499 0.428 0.417- 5 1.09
56 0.515 0.420 0.529- 5 1.10
57 0.499 0.349 0.465- 5 1.09
58 0.494 0.204 0.262- 6 1.10
59 0.494 0.281 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.481 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.49
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.597 0.587 0.267- 29 1.02
70 0.645 0.629 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.01
72 0.702 0.678 0.606- 30 1.01
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)
0.362265190 0.525937070 0.423545460
0.374847950 0.416971670 0.569964650
0.465399850 0.512961690 0.412455050
0.579711390 0.356747920 0.308361940
0.517017460 0.396623410 0.463001700
0.502864180 0.257039680 0.266805880
0.343185550 0.492944690 0.534563420
0.416942650 0.569117260 0.419053840
0.237959020 0.476528680 0.557236520
0.182270610 0.393518200 0.680522410
0.233915010 0.327818530 0.524693240
0.575202480 0.389808780 0.425606450
0.563772360 0.267643730 0.290460800
0.641349720 0.510105780 0.459050520
0.632287750 0.618929670 0.596490500
0.601919230 0.644906970 0.407084130
0.346467370 0.553174160 0.609815580
0.290259770 0.470891840 0.526637700
0.419092280 0.612448530 0.514541500
0.417664920 0.619269220 0.331195360
0.603849420 0.341133770 0.493412370
0.597448950 0.465262210 0.430271610
0.579055870 0.228988230 0.384705360
0.593469670 0.230686040 0.210544540
0.218319510 0.397834210 0.588680120
0.235135130 0.340161900 0.411088760
0.134753240 0.441815780 0.673359190
0.625747900 0.591200620 0.485920050
0.612933190 0.625810330 0.297204610
0.685140790 0.638662060 0.632639030
0.361794470 0.485507000 0.373471060
0.337324280 0.563079100 0.401521670
0.370238440 0.585351810 0.596766400
0.371518180 0.375965490 0.521475430
0.362178230 0.398905320 0.634465190
0.410564530 0.427940950 0.578269090
0.498082490 0.538118730 0.412469570
0.464622780 0.480991450 0.352565290
0.466159620 0.479245180 0.469990160
0.444323160 0.641791450 0.524663530
0.446129170 0.627799540 0.302863650
0.232179920 0.522210100 0.635237750
0.212444720 0.503115170 0.479524490
0.169393880 0.321797110 0.688661430
0.205316820 0.417839930 0.762420560
0.279837990 0.306142000 0.549631650
0.200781750 0.274419180 0.545016390
0.261561940 0.364201390 0.383184070
0.206660150 0.350866650 0.377126260
0.134575210 0.489405030 0.697110630
0.112096540 0.435882860 0.623575940
0.560294370 0.388500570 0.262343580
0.615043390 0.361882640 0.288753790
0.602026270 0.294068500 0.475900770
0.498517150 0.428301710 0.417401840
0.514638430 0.420058210 0.528821720
0.498973630 0.349205550 0.464585790
0.493528550 0.203937360 0.262164330
0.493619880 0.281198400 0.203422340
0.482447350 0.279931480 0.319565250
0.581719820 0.180657410 0.382466340
0.580273520 0.226631550 0.151832800
0.663327650 0.481373260 0.539684960
0.673035460 0.509768330 0.382363660
0.604763080 0.681024060 0.603120510
0.615917260 0.565890480 0.658270290
0.552150630 0.644000670 0.414699610
0.618855640 0.713723850 0.425191770
0.596634590 0.587059170 0.267347010
0.644660960 0.629177320 0.273110690
0.706392790 0.601547570 0.650548370
0.701978900 0.677670170 0.605568420
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)
0.36226519 0.52593707 0.42354546
0.37484795 0.41697167 0.56996465
0.46539985 0.51296169 0.41245505
0.57971139 0.35674792 0.30836194
0.51701746 0.39662341 0.46300170
0.50286418 0.25703968 0.26680588
0.34318555 0.49294469 0.53456342
0.41694265 0.56911726 0.41905384
0.23795902 0.47652868 0.55723652
0.18227061 0.39351820 0.68052241
0.23391501 0.32781853 0.52469324
0.57520248 0.38980878 0.42560645
0.56377236 0.26764373 0.29046080
0.64134972 0.51010578 0.45905052
0.63228775 0.61892967 0.59649050
0.60191923 0.64490697 0.40708413
0.34646737 0.55317416 0.60981558
0.29025977 0.47089184 0.52663770
0.41909228 0.61244853 0.51454150
0.41766492 0.61926922 0.33119536
0.60384942 0.34113377 0.49341237
0.59744895 0.46526221 0.43027161
0.57905587 0.22898823 0.38470536
0.59346967 0.23068604 0.21054454
0.21831951 0.39783421 0.58868012
0.23513513 0.34016190 0.41108876
0.13475324 0.44181578 0.67335919
0.62574790 0.59120062 0.48592005
0.61293319 0.62581033 0.29720461
0.68514079 0.63866206 0.63263903
0.36179447 0.48550700 0.37347106
0.33732428 0.56307910 0.40152167
0.37023844 0.58535181 0.59676640
0.37151818 0.37596549 0.52147543
0.36217823 0.39890532 0.63446519
0.41056453 0.42794095 0.57826909
0.49808249 0.53811873 0.41246957
0.46462278 0.48099145 0.35256529
0.46615962 0.47924518 0.46999016
0.44432316 0.64179145 0.52466353
0.44612917 0.62779954 0.30286365
0.23217992 0.52221010 0.63523775
0.21244472 0.50311517 0.47952449
0.16939388 0.32179711 0.68866143
0.20531682 0.41783993 0.76242056
0.27983799 0.30614200 0.54963165
0.20078175 0.27441918 0.54501639
0.26156194 0.36420139 0.38318407
0.20666015 0.35086665 0.37712626
0.13457521 0.48940503 0.69711063
0.11209654 0.43588286 0.62357594
0.56029437 0.38850057 0.26234358
0.61504339 0.36188264 0.28875379
0.60202627 0.29406850 0.47590077
0.49851715 0.42830171 0.41740184
0.51463843 0.42005821 0.52882172
0.49897363 0.34920555 0.46458579
0.49352855 0.20393736 0.26216433
0.49361988 0.28119840 0.20342234
0.48244735 0.27993148 0.31956525
0.58171982 0.18065741 0.38246634
0.58027352 0.22663155 0.15183280
0.66332765 0.48137326 0.53968496
0.67303546 0.50976833 0.38236366
0.60476308 0.68102406 0.60312051
0.61591726 0.56589048 0.65827029
0.55215063 0.64400067 0.41469961
0.61885564 0.71372385 0.42519177
0.59663459 0.58705917 0.26734701
0.64466096 0.62917732 0.27311069
0.70639279 0.60154757 0.65054837
0.70197890 0.67767017 0.60556842
position of ions in cartesian coordinates (Angst):
10.86795570 10.51874140 6.35318190
11.24543850 8.33943340 8.54946975
13.96199550 10.25923380 6.18682575
17.39134170 7.13495840 4.62542910
15.51052380 7.93246820 6.94502550
15.08592540 5.14079360 4.00208820
10.29556650 9.85889380 8.01845130
12.50827950 11.38234520 6.28580760
7.13877060 9.53057360 8.35854780
5.46811830 7.87036400 10.20783615
7.01745030 6.55637060 7.87039860
17.25607440 7.79617560 6.38409675
16.91317080 5.35287460 4.35691200
19.24049160 10.20211560 6.88575780
18.96863250 12.37859340 8.94735750
18.05757690 12.89813940 6.10626195
10.39402110 11.06348320 9.14723370
8.70779310 9.41783680 7.89956550
12.57276840 12.24897060 7.71812250
12.52994760 12.38538440 4.96793040
18.11548260 6.82267540 7.40118555
17.92346850 9.30524420 6.45407415
17.37167610 4.57976460 5.77058040
17.80409010 4.61372080 3.15816810
6.54958530 7.95668420 8.83020180
7.05405390 6.80323800 6.16633140
4.04259720 8.83631560 10.10038785
18.77243700 11.82401240 7.28880075
18.38799570 12.51620660 4.45806915
20.55422370 12.77324120 9.48958545
10.85383410 9.71014000 5.60206590
10.11972840 11.26158200 6.02282505
11.10715320 11.70703620 8.95149600
11.14554540 7.51930980 7.82213145
10.86534690 7.97810640 9.51697785
12.31693590 8.55881900 8.67403635
14.94247470 10.76237460 6.18704355
13.93868340 9.61982900 5.28847935
13.98478860 9.58490360 7.04985240
13.32969480 12.83582900 7.86995295
13.38387510 12.55599080 4.54295475
6.96539760 10.44420200 9.52856625
6.37334160 10.06230340 7.19286735
5.08181640 6.43594220 10.32992145
6.15950460 8.35679860 11.43630840
8.39513970 6.12284000 8.24447475
6.02345250 5.48838360 8.17524585
7.84685820 7.28402780 5.74776105
6.19980450 7.01733300 5.65689390
4.03725630 9.78810060 10.45665945
3.36289620 8.71765720 9.35363910
16.80883110 7.77001140 3.93515370
18.45130170 7.23765280 4.33130685
18.06078810 5.88137000 7.13851155
14.95551450 8.56603420 6.26102760
15.43915290 8.40116420 7.93232580
14.96920890 6.98411100 6.96878685
14.80585650 4.07874720 3.93246495
14.80859640 5.62396800 3.05133510
14.47342050 5.59862960 4.79347875
17.45159460 3.61314820 5.73699510
17.40820560 4.53263100 2.27749200
19.89982950 9.62746520 8.09527440
20.19106380 10.19536660 5.73545490
18.14289240 13.62048120 9.04680765
18.47751780 11.31780960 9.87405435
16.56451890 12.88001340 6.22049415
18.56566920 14.27447700 6.37787655
17.89903770 11.74118340 4.01020515
19.33982880 12.58354640 4.09666035
21.19178370 12.03095140 9.75822555
21.05936700 13.55340340 9.08352630
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 4251 (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 : 322
total energy-change (2. order) : 0.1510568E+04 (-0.4357239E+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 = 15760.23931929
-Hartree energ DENC = -21272.81307289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46171278
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00814471
eigenvalues EBANDS = -1047.16141813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.56834852 eV
energy without entropy = 1510.57649323 energy(sigma->0) = 1510.57106343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1256465E+04 (-0.1178944E+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 = 15760.23931929
-Hartree energ DENC = -21272.81307289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46171278
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02550135
eigenvalues EBANDS = -2303.65979525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.10361747 eV
energy without entropy = 254.07811612 energy(sigma->0) = 254.09511702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6082629E+03 (-0.6039718E+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 = 15760.23931929
-Hartree energ DENC = -21272.81307289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46171278
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02249562
eigenvalues EBANDS = -2911.91967922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.15927224 eV
energy without entropy = -354.18176785 energy(sigma->0) = -354.16677078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7856141E+02 (-0.7820730E+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 = 15760.23931929
-Hartree energ DENC = -21272.81307289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46171278
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03029803
eigenvalues EBANDS = -2990.48888874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.72067934 eV
energy without entropy = -432.75097737 energy(sigma->0) = -432.73077869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1840294E+01 (-0.1837222E+01)
number of electron 184.0000061 magnetization
augmentation part 8.2906069 magnetization
Broyden mixing:
rms(total) = 0.42725E+01 rms(broyden)= 0.42700E+01
rms(prec ) = 0.44323E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -21272.81307289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46171278
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049275
eigenvalues EBANDS = -2992.32937704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.56097293 eV
energy without entropy = -434.59146567 energy(sigma->0) = -434.57113717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4608269E+02 (-0.1488794E+02)
number of electron 184.0000055 magnetization
augmentation part 6.4051372 magnetization
Broyden mixing:
rms(total) = 0.20883E+01 rms(broyden)= 0.20875E+01
rms(prec ) = 0.21263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -21699.24865263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.74612238
PAW double counting = 10153.02287908 -10007.55009892
entropy T*S EENTRO = 0.04352225
eigenvalues EBANDS = -2539.97308198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.47828495 eV
energy without entropy = -388.52180720 energy(sigma->0) = -388.49279237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3545588E+01 (-0.1261018E+01)
number of electron 184.0000055 magnetization
augmentation part 6.1094249 magnetization
Broyden mixing:
rms(total) = 0.10432E+01 rms(broyden)= 0.10430E+01
rms(prec ) = 0.10682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
1.2945 1.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -21840.97340155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.99650272
PAW double counting = 15110.71187924 -14965.98465409
entropy T*S EENTRO = 0.04501982
eigenvalues EBANDS = -2402.20906846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.93269744 eV
energy without entropy = -384.97771726 energy(sigma->0) = -384.94770404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1418919E+01 (-0.2696534E+00)
number of electron 184.0000055 magnetization
augmentation part 6.2051799 magnetization
Broyden mixing:
rms(total) = 0.42743E+00 rms(broyden)= 0.42736E+00
rms(prec ) = 0.44568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.2618 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -21912.05240825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98341724
PAW double counting = 17389.95724129 -17245.44763438
entropy T*S EENTRO = 0.01820987
eigenvalues EBANDS = -2333.45362921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51377856 eV
energy without entropy = -383.53198843 energy(sigma->0) = -383.51984852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5607945E+00 (-0.6098258E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1760217 magnetization
Broyden mixing:
rms(total) = 0.10253E+00 rms(broyden)= 0.10244E+00
rms(prec ) = 0.12174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
2.2721 1.0413 1.0413 1.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -21991.76089042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09727346
PAW double counting = 19057.27178010 -18913.06510978
entropy T*S EENTRO = 0.03624618
eigenvalues EBANDS = -2257.01330852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95298410 eV
energy without entropy = -382.98923028 energy(sigma->0) = -382.96506616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4342547E-01 (-0.3811354E-01)
number of electron 184.0000055 magnetization
augmentation part 6.1621563 magnetization
Broyden mixing:
rms(total) = 0.11578E+00 rms(broyden)= 0.11551E+00
rms(prec ) = 0.13304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
2.2745 1.2984 1.0138 1.0138 0.3916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22014.95419461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72987147
PAW double counting = 19136.95257741 -18992.69811456
entropy T*S EENTRO = 0.03870756
eigenvalues EBANDS = -2234.45943077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90955863 eV
energy without entropy = -382.94826619 energy(sigma->0) = -382.92246115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2287134E-01 (-0.1822139E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1616643 magnetization
Broyden mixing:
rms(total) = 0.74567E-01 rms(broyden)= 0.74270E-01
rms(prec ) = 0.87984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.2749 1.3158 0.9644 0.9644 0.7971 0.3173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22018.65350464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80158172
PAW double counting = 19138.85412831 -18994.58363011
entropy T*S EENTRO = 0.04248750
eigenvalues EBANDS = -2230.82877496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88668729 eV
energy without entropy = -382.92917479 energy(sigma->0) = -382.90084979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8762231E-02 (-0.5719350E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1616249 magnetization
Broyden mixing:
rms(total) = 0.57013E-01 rms(broyden)= 0.56924E-01
rms(prec ) = 0.71199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.1429 2.1429 1.1025 1.1025 0.6906 0.6906 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22026.18646432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94340349
PAW double counting = 19139.14000422 -18994.84027807
entropy T*S EENTRO = 0.04172254
eigenvalues EBANDS = -2223.45733781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87792506 eV
energy without entropy = -382.91964761 energy(sigma->0) = -382.89183258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1415089E-01 (-0.1091752E-01)
number of electron 184.0000055 magnetization
augmentation part 6.1625832 magnetization
Broyden mixing:
rms(total) = 0.59732E-01 rms(broyden)= 0.59500E-01
rms(prec ) = 0.69960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
2.3516 2.3516 1.1275 1.1275 0.8503 0.8503 0.3564 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22044.60424292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24482923
PAW double counting = 19105.10692561 -18960.73803462
entropy T*S EENTRO = 0.04139840
eigenvalues EBANDS = -2205.39567474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86377417 eV
energy without entropy = -382.90517257 energy(sigma->0) = -382.87757364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8047234E-02 (-0.5193547E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1605976 magnetization
Broyden mixing:
rms(total) = 0.21834E-01 rms(broyden)= 0.21619E-01
rms(prec ) = 0.32119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.6945 2.6945 1.0577 1.0577 0.8966 0.8966 0.6654 0.4298 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22055.24841645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44593894
PAW double counting = 19107.35874502 -18962.97201266
entropy T*S EENTRO = 0.04014838
eigenvalues EBANDS = -2194.96115506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85572694 eV
energy without entropy = -382.89587532 energy(sigma->0) = -382.86910973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2067535E-02 (-0.8078917E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1586060 magnetization
Broyden mixing:
rms(total) = 0.18709E-01 rms(broyden)= 0.18683E-01
rms(prec ) = 0.25485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
3.0530 2.5403 1.0464 1.0464 1.1493 1.1493 1.0052 0.4719 0.4719 0.3219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22066.89820772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63000192
PAW double counting = 19091.40802576 -18947.00040012
entropy T*S EENTRO = 0.04010450
eigenvalues EBANDS = -2183.51834369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85779448 eV
energy without entropy = -382.89789897 energy(sigma->0) = -382.87116264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9730200E-02 (-0.3995081E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1570448 magnetization
Broyden mixing:
rms(total) = 0.14692E-01 rms(broyden)= 0.14686E-01
rms(prec ) = 0.19841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
3.5391 2.5016 1.4100 1.4100 1.0422 1.0422 1.0073 0.9417 0.5304 0.4648
0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22074.49774340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70526337
PAW double counting = 19079.69825484 -18935.28592746
entropy T*S EENTRO = 0.03980965
eigenvalues EBANDS = -2176.00820655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86752468 eV
energy without entropy = -382.90733432 energy(sigma->0) = -382.88079456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1320011E-01 (-0.2985852E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1564368 magnetization
Broyden mixing:
rms(total) = 0.73257E-02 rms(broyden)= 0.73114E-02
rms(prec ) = 0.10700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
4.4891 2.4836 2.3436 0.9972 0.9972 1.1156 1.0850 1.0850 0.8593 0.4913
0.4913 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22083.49003642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77517331
PAW double counting = 19064.12159688 -18919.70400876
entropy T*S EENTRO = 0.03983724
eigenvalues EBANDS = -2167.10431192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88072478 eV
energy without entropy = -382.92056203 energy(sigma->0) = -382.89400386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9269221E-02 (-0.2378874E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1560298 magnetization
Broyden mixing:
rms(total) = 0.77918E-02 rms(broyden)= 0.77773E-02
rms(prec ) = 0.92054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
4.7169 2.4320 2.4065 1.1210 1.1210 1.1229 1.1229 1.0668 0.8350 0.8350
0.4857 0.4857 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22088.96197049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80992157
PAW double counting = 19058.59659198 -18914.17882788
entropy T*S EENTRO = 0.03946266
eigenvalues EBANDS = -2161.67619673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88999400 eV
energy without entropy = -382.92945667 energy(sigma->0) = -382.90314822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.7179133E-02 (-0.7664730E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1560059 magnetization
Broyden mixing:
rms(total) = 0.59315E-02 rms(broyden)= 0.59268E-02
rms(prec ) = 0.70533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
5.3315 2.5135 2.5135 1.4280 1.4280 1.1144 1.1144 1.1202 0.9139 0.9139
0.8489 0.4883 0.4883 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22090.64792595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80982083
PAW double counting = 19061.18791185 -18916.76959358
entropy T*S EENTRO = 0.03948728
eigenvalues EBANDS = -2159.99789845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89717314 eV
energy without entropy = -382.93666042 energy(sigma->0) = -382.91033556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7028615E-02 (-0.4239397E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1561093 magnetization
Broyden mixing:
rms(total) = 0.31916E-02 rms(broyden)= 0.31905E-02
rms(prec ) = 0.39591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5646
6.6123 2.9366 2.3215 1.9891 1.2266 1.2266 1.1017 1.1017 0.9010 0.9010
0.9256 0.9256 0.4878 0.4878 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22092.46422337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80967749
PAW double counting = 19065.65697984 -18921.23729779
entropy T*S EENTRO = 0.03955943
eigenvalues EBANDS = -2158.18992224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90420175 eV
energy without entropy = -382.94376119 energy(sigma->0) = -382.91738823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4278404E-02 (-0.2088807E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1562963 magnetization
Broyden mixing:
rms(total) = 0.21110E-02 rms(broyden)= 0.21072E-02
rms(prec ) = 0.25411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
6.8660 3.0747 2.3609 1.9416 1.2468 1.2468 1.2195 1.2195 0.9412 0.9412
0.9475 0.9475 0.8799 0.4878 0.4878 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22093.39075805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80347502
PAW double counting = 19065.50404714 -18921.08295812
entropy T*S EENTRO = 0.03958959
eigenvalues EBANDS = -2157.26290061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90848016 eV
energy without entropy = -382.94806974 energy(sigma->0) = -382.92167668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2391842E-02 (-0.1244993E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1561710 magnetization
Broyden mixing:
rms(total) = 0.14571E-02 rms(broyden)= 0.14530E-02
rms(prec ) = 0.17787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
7.3899 3.4846 2.2493 2.2493 1.4604 1.4604 1.1723 1.1723 0.9082 0.9082
1.0061 1.0061 0.9782 0.8873 0.4878 0.4878 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22093.57452575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80063125
PAW double counting = 19066.78224547 -18922.36129983
entropy T*S EENTRO = 0.03959251
eigenvalues EBANDS = -2157.07854053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91087200 eV
energy without entropy = -382.95046451 energy(sigma->0) = -382.92406950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1861118E-02 (-0.7560369E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1560573 magnetization
Broyden mixing:
rms(total) = 0.71515E-03 rms(broyden)= 0.71470E-03
rms(prec ) = 0.94678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6761
7.8461 4.0961 2.3376 2.3376 1.4981 1.4981 1.2015 1.2015 0.9382 0.9382
1.0048 1.0048 1.0383 1.0383 0.8921 0.4878 0.4878 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22093.74173594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79689797
PAW double counting = 19067.26334725 -18922.84240431
entropy T*S EENTRO = 0.03959925
eigenvalues EBANDS = -2156.90946222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91273312 eV
energy without entropy = -382.95233237 energy(sigma->0) = -382.92593287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1103138E-02 (-0.5712332E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1560454 magnetization
Broyden mixing:
rms(total) = 0.68781E-03 rms(broyden)= 0.68727E-03
rms(prec ) = 0.80036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6895
8.0652 4.3149 2.3853 2.3853 1.7460 1.4181 1.4181 0.9073 0.9073 1.0331
1.0331 1.2280 1.1845 0.9468 0.9468 0.8821 0.4878 0.4878 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22093.78270728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79474606
PAW double counting = 19067.92412176 -18923.50318236
entropy T*S EENTRO = 0.03958150
eigenvalues EBANDS = -2156.86742081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91383625 eV
energy without entropy = -382.95341776 energy(sigma->0) = -382.92703009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3701453E-03 (-0.1460292E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1560714 magnetization
Broyden mixing:
rms(total) = 0.40975E-03 rms(broyden)= 0.40835E-03
rms(prec ) = 0.49133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7402
8.4720 4.8969 2.6260 2.6260 1.5209 1.5209 1.4943 1.4943 0.9343 0.9343
1.0254 1.0254 1.0737 1.0737 1.0843 0.3237 0.4878 0.4878 0.8514 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22093.77793133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79389373
PAW double counting = 19067.69296858 -18923.27196947
entropy T*S EENTRO = 0.03959746
eigenvalues EBANDS = -2156.87179026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91420640 eV
energy without entropy = -382.95380386 energy(sigma->0) = -382.92740555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2499834E-03 (-0.1313387E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1560770 magnetization
Broyden mixing:
rms(total) = 0.34306E-03 rms(broyden)= 0.34292E-03
rms(prec ) = 0.38906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7561
8.5991 5.2069 2.9406 2.5033 1.9819 1.5418 1.5418 1.2677 1.1288 1.1288
0.9180 0.9180 1.0949 1.0949 0.3237 0.4878 0.4878 1.0353 0.9192 0.9192
0.8386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22093.77864237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79343478
PAW double counting = 19067.44787393 -18923.02688946
entropy T*S EENTRO = 0.03959281
eigenvalues EBANDS = -2156.87085094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91445638 eV
energy without entropy = -382.95404919 energy(sigma->0) = -382.92765399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9698256E-04 (-0.3581474E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1560473 magnetization
Broyden mixing:
rms(total) = 0.22777E-03 rms(broyden)= 0.22760E-03
rms(prec ) = 0.26649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7364
8.6025 5.3843 2.8982 2.6085 1.5907 1.5907 1.6394 1.6394 1.1735 1.1735
1.0564 1.0564 0.9263 0.9263 0.3237 0.4878 0.4878 1.0082 1.0082 0.9014
0.9014 0.8155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22093.78424940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79382993
PAW double counting = 19067.30662804 -18922.88577662
entropy T*S EENTRO = 0.03958940
eigenvalues EBANDS = -2156.86559960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91455336 eV
energy without entropy = -382.95414277 energy(sigma->0) = -382.92774983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4769535E-04 (-0.2106608E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1560361 magnetization
Broyden mixing:
rms(total) = 0.20649E-03 rms(broyden)= 0.20633E-03
rms(prec ) = 0.22946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7477
8.6641 5.4743 3.0269 2.4668 2.1281 2.1281 1.4394 1.4394 1.1768 1.1768
1.2114 0.9203 0.9203 1.0906 1.0906 0.3237 0.4878 0.4878 0.9607 0.9607
0.8857 0.8857 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22093.78208346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79372714
PAW double counting = 19067.17092746 -18922.75013143
entropy T*S EENTRO = 0.03958239
eigenvalues EBANDS = -2156.86764804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91460106 eV
energy without entropy = -382.95418345 energy(sigma->0) = -382.92779519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3710309E-04 (-0.1110784E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1560401 magnetization
Broyden mixing:
rms(total) = 0.12309E-03 rms(broyden)= 0.12273E-03
rms(prec ) = 0.14046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8022
8.8583 5.8566 3.6582 2.5518 2.5518 1.9257 1.6182 1.6182 1.2884 1.2884
0.9221 0.9221 1.0479 1.0479 0.3237 0.4878 0.4878 1.0592 1.0592 1.0091
1.0091 0.9251 0.9251 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22093.78410889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79374181
PAW double counting = 19067.12065535 -18922.69984687
entropy T*S EENTRO = 0.03957976
eigenvalues EBANDS = -2156.86568420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91463816 eV
energy without entropy = -382.95421792 energy(sigma->0) = -382.92783142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3019485E-04 (-0.2004240E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1560743 magnetization
Broyden mixing:
rms(total) = 0.17733E-03 rms(broyden)= 0.17720E-03
rms(prec ) = 0.18812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7538
8.8920 5.8699 3.6832 2.5292 2.5292 1.7278 1.4742 1.4742 1.4678 1.4678
1.0929 1.0929 0.9219 0.9219 1.0091 1.0091 1.0514 1.0514 0.3237 0.4878
0.4878 0.9267 0.8703 0.7693 0.7129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22093.77925683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79358196
PAW double counting = 19066.99975460 -18922.57890051
entropy T*S EENTRO = 0.03957732
eigenvalues EBANDS = -2156.87044978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91466836 eV
energy without entropy = -382.95424568 energy(sigma->0) = -382.92786080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2431403E-05 (-0.4318146E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1560743 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15760.23931929
-Hartree energ DENC = -22093.78015141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79368840
PAW double counting = 19067.04254547 -18922.62170712
entropy T*S EENTRO = 0.03957672
eigenvalues EBANDS = -2156.86964773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91467079 eV
energy without entropy = -382.95424751 energy(sigma->0) = -382.92786303
--------------------------------------------------------------------------------------------------------
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 -57.6207 2 -57.5512 3 -57.8524 4 -57.7010 5 -57.3937
6 -58.0431 7 -93.1952 8 -93.3813 9 -93.2977 10 -93.0170
11 -92.9714 12 -93.1653 13 -93.5989 14 -93.3246 15 -93.0583
16 -93.2045 17 -79.4948 18 -79.9326 19 -80.4046 20 -80.1198
21 -79.4972 22 -79.9370 23 -80.5048 24 -80.2894 25 -72.1828
26 -72.3657 27 -72.5091 28 -72.1819 29 -72.6796 30 -72.3967
31 -41.7349 32 -41.6578 33 -43.5459 34 -41.3646 35 -41.3069
36 -41.3938 37 -41.7764 38 -41.9071 39 -41.8429 40 -44.7555
41 -44.5671 42 -40.0546 43 -39.9545 44 -40.0182 45 -40.0155
46 -39.9291 47 -40.0043 48 -43.0771 49 -43.0939 50 -43.2049
51 -43.2197 52 -41.8391 53 -41.7313 54 -43.6042 55 -41.6738
56 -41.4911 57 -41.4985 58 -41.8242 59 -41.8798 60 -41.8173
61 -44.8175 62 -44.7266 63 -40.0970 64 -40.0495 65 -40.1185
66 -40.0854 67 -40.1745 68 -40.1835 69 -43.3566 70 -43.3240
71 -43.1550 72 -43.1720
E-fermi : -5.3570 XC(G=0): -1.0292 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0684 2.00000
2 -24.9274 2.00000
3 -24.5060 2.00000
4 -24.4126 2.00000
5 -24.2492 2.00000
6 -24.2253 2.00000
7 -23.7180 2.00000
8 -23.7022 2.00000
9 -20.8475 2.00000
10 -20.6943 2.00000
11 -20.5798 2.00000
12 -20.5099 2.00000
13 -19.8279 2.00000
14 -19.7421 2.00000
15 -17.6465 2.00000
16 -17.2997 2.00000
17 -16.9889 2.00000
18 -16.7170 2.00000
19 -16.4566 2.00000
20 -16.2623 2.00000
21 -13.7629 2.00000
22 -13.7388 2.00000
23 -13.4688 2.00000
24 -13.3496 2.00000
25 -13.0422 2.00000
26 -12.9823 2.00000
27 -12.5407 2.00000
28 -12.4319 2.00000
29 -12.4173 2.00000
30 -12.3488 2.00000
31 -11.8271 2.00000
32 -11.7740 2.00000
33 -11.7337 2.00000
34 -11.6210 2.00000
35 -11.5657 2.00000
36 -11.4864 2.00000
37 -10.7445 2.00000
38 -10.6823 2.00000
39 -10.5186 2.00000
40 -10.3299 2.00000
41 -10.1751 2.00000
42 -10.0915 2.00000
43 -9.8998 2.00000
44 -9.8614 2.00000
45 -9.8204 2.00000
46 -9.8189 2.00000
47 -9.7650 2.00000
48 -9.6756 2.00000
49 -9.5270 2.00000
50 -9.4886 2.00000
51 -9.4301 2.00000
52 -9.3803 2.00000
53 -9.2413 2.00000
54 -9.1880 2.00000
55 -9.1365 2.00000
56 -9.0426 2.00000
57 -8.8616 2.00000
58 -8.8248 2.00000
59 -8.7665 2.00000
60 -8.6646 2.00000
61 -8.6163 2.00000
62 -8.4435 2.00000
63 -8.3345 2.00000
64 -8.2712 2.00000
65 -8.2393 2.00000
66 -8.1601 2.00000
67 -8.0542 2.00000
68 -7.9594 2.00000
69 -7.8504 2.00000
70 -7.7980 2.00000
71 -7.7514 2.00000
72 -7.5760 2.00000
73 -7.4936 2.00000
74 -7.4125 2.00000
75 -7.3166 2.00000
76 -7.2656 2.00000
77 -7.2285 2.00000
78 -7.1752 2.00000
79 -7.0620 2.00000
80 -7.0328 2.00000
81 -6.8797 2.00000
82 -6.8256 2.00000
83 -6.7461 2.00000
84 -6.4978 2.00000
85 -6.2935 2.00000
86 -6.2702 2.00000
87 -6.0554 2.00001
88 -5.9432 2.00027
89 -5.8525 2.00256
90 -5.5838 2.06808
91 -5.5434 2.03313
92 -5.4904 1.89595
93 -0.9666 -0.00000
94 -0.6873 -0.00000
95 -0.5964 -0.00000
96 -0.4752 -0.00000
97 -0.3057 -0.00000
98 -0.2737 -0.00000
99 -0.1091 -0.00000
100 -0.0238 0.00000
101 0.0406 0.00000
102 0.1720 0.00000
103 0.2048 0.00000
104 0.2344 0.00000
105 0.2901 0.00000
106 0.3429 0.00000
107 0.4036 0.00000
108 0.4199 0.00000
109 0.4878 0.00000
110 0.5271 0.00000
111 0.5324 0.00000
112 0.5678 0.00000
113 0.6279 0.00000
114 0.6716 0.00000
115 0.7062 0.00000
116 0.7246 0.00000
117 0.7449 0.00000
118 0.7784 0.00000
119 0.8151 0.00000
120 0.8529 0.00000
121 0.8703 0.00000
122 0.8877 0.00000
123 0.9048 0.00000
124 0.9301 0.00000
125 0.9733 0.00000
126 1.0289 0.00000
127 1.0537 0.00000
128 1.0713 0.00000
129 1.0890 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.654 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.277 -3.087 0.025 -0.193 -0.114 0.003 -0.030 -0.018
-3.087 1.335 -0.018 0.156 0.085 -0.002 0.017 0.010
0.025 -0.018 1.593 -0.006 0.006 0.137 0.005 -0.005
-0.193 0.156 -0.006 1.600 -0.007 0.005 0.129 0.002
-0.114 0.085 0.006 -0.007 1.598 -0.006 0.002 0.129
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.005 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3107.47954 5830.68560 6822.06179 1227.39168 1106.13267 -1028.66757
Hartree 5158.86299 7860.05298 9074.85011 1013.91595 942.87697 -980.09130
E(xc) -724.64752 -724.09054 -724.76819 0.56510 0.39796 0.03191
Local -10246.65084-15653.33195-17902.16611 -2199.48859 -2035.28181 2021.05756
n-local -63.13584 -64.01305 -66.17087 0.52782 0.59377 0.72292
augment 10.04419 9.32296 11.86566 -2.16509 -0.58813 -0.48577
Kinetic 2737.26511 2721.93441 2760.91752 -44.06074 -14.87797 -11.94010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0196329 -6.6768461 -10.6473598 -3.3138613 -0.7465467 0.6276360
in kB -1.4276527 -1.1886102 -1.8954398 -0.5899326 -0.1329000 0.1117316
external PRESSURE = -1.5039009 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.171E+02 0.115E+03 -.101E+03 0.169E+02 -.112E+03 -.148E+01 0.273E+00 -.340E+01 0.245E-03 0.490E-04 0.126E-03
-.160E+02 0.130E+03 -.840E+02 0.143E+02 -.128E+03 0.832E+02 0.175E+01 -.247E+01 0.774E+00 0.225E-03 0.134E-03 0.156E-03
-.191E+02 -.124E+02 0.498E+02 0.166E+02 0.145E+02 -.492E+02 0.252E+01 -.190E+01 -.723E+00 0.132E-03 0.580E-04 0.626E-04
-.764E+02 -.340E+01 0.129E+03 0.753E+02 0.190E+01 -.126E+03 0.115E+01 0.150E+01 -.334E+01 -.245E-04 0.113E-03 0.218E-03
0.521E+02 0.690E+02 -.753E+02 -.493E+02 -.690E+02 0.742E+02 -.281E+01 -.337E+00 0.107E+01 0.157E-03 0.757E-04 0.107E-03
0.112E+03 0.984E+02 0.788E+02 -.109E+03 -.982E+02 -.780E+02 -.296E+01 -.188E+00 -.838E+00 0.161E-03 0.185E-03 0.159E-03
0.214E+02 0.218E+02 -.537E+01 -.178E+02 -.219E+02 0.535E+01 -.365E+01 0.115E+00 0.285E-01 0.641E-03 0.179E-03 0.180E-03
0.274E+02 -.356E+02 0.574E+02 -.258E+02 0.320E+02 -.586E+02 -.171E+01 0.386E+01 0.111E+01 0.180E-03 0.318E-04 0.163E-03
0.180E+03 -.127E+03 -.134E+02 -.182E+03 0.129E+03 0.139E+02 0.226E+01 -.203E+01 -.580E+00 -.187E-03 -.979E-04 0.228E-03
0.957E+02 0.767E+02 -.135E+03 -.960E+02 -.776E+02 0.137E+03 0.399E+00 0.873E+00 -.222E+01 0.906E-03 -.268E-03 -.154E-03
0.670E+02 0.185E+03 -.170E+02 -.664E+02 -.187E+03 0.163E+02 -.537E+00 0.236E+01 0.688E+00 0.636E-04 0.200E-03 0.497E-03
-.214E+02 0.414E+02 0.102E+02 0.186E+02 -.443E+02 -.972E+01 0.312E+01 0.275E+01 -.462E+00 -.128E-03 -.157E-03 0.124E-03
0.609E+01 0.584E+02 0.807E+02 -.852E+01 -.564E+02 -.816E+02 0.243E+01 -.198E+01 0.939E+00 0.606E-04 0.161E-03 0.187E-03
-.240E+03 0.945E+01 -.191E+02 0.244E+03 -.942E+01 0.199E+02 -.350E+01 -.800E-01 -.894E+00 0.923E-04 0.472E-03 0.210E-03
-.192E+02 -.799E+02 -.134E+03 0.184E+02 0.804E+02 0.137E+03 0.779E+00 -.556E+00 -.236E+01 0.429E-03 -.839E-05 -.142E-03
-.145E+02 -.186E+03 0.190E+02 0.137E+02 0.187E+03 -.198E+02 0.713E+00 -.154E+01 0.812E+00 0.764E-04 -.163E-03 0.249E-03
0.122E+03 -.188E+03 -.281E+03 -.147E+03 0.186E+03 0.310E+03 0.251E+02 0.149E+01 -.286E+02 0.339E-03 -.171E-03 0.749E-04
0.155E+03 -.227E+01 0.457E+02 -.154E+03 -.773E+01 -.567E+02 -.107E+01 0.999E+01 0.110E+02 0.398E-03 0.279E-03 0.330E-03
0.856E+01 -.260E+03 -.170E+03 -.374E+02 0.252E+03 0.188E+03 0.288E+02 0.817E+01 -.176E+02 0.899E-04 -.212E-03 0.891E-04
0.100E+03 -.243E+03 0.248E+03 -.135E+03 0.255E+03 -.256E+03 0.351E+02 -.116E+02 0.765E+01 0.224E-03 -.185E-03 0.107E-03
-.242E+03 0.150E+03 -.256E+03 0.261E+03 -.133E+03 0.286E+03 -.178E+02 -.172E+02 -.292E+02 -.210E-03 0.235E-03 0.966E-04
-.119E+03 -.609E+02 0.232E+02 0.107E+03 0.720E+02 -.295E+02 0.123E+02 -.110E+02 0.635E+01 0.136E-03 0.130E-03 0.248E-03
-.106E+03 0.264E+03 -.137E+03 0.111E+03 -.240E+03 0.163E+03 -.483E+01 -.246E+02 -.251E+02 -.412E-04 0.303E-03 0.242E-03
-.211E+03 0.189E+03 0.208E+03 0.244E+03 -.199E+03 -.194E+03 -.334E+02 0.104E+02 -.143E+02 -.156E-03 0.261E-03 0.281E-03
0.135E+03 0.646E+02 -.551E+02 -.135E+03 -.662E+02 0.557E+02 -.265E+00 0.155E+01 -.630E+00 0.389E-03 0.612E-04 0.522E-04
0.109E+03 0.134E+03 0.161E+03 -.107E+03 -.150E+03 -.158E+03 -.238E+01 0.153E+02 -.260E+01 0.633E-04 0.185E-03 -.178E-04
0.213E+03 -.300E+02 -.702E+02 -.213E+03 0.204E+02 0.795E+02 -.309E+00 0.961E+01 -.931E+01 0.191E-03 0.218E-03 -.348E-03
-.119E+03 -.104E+03 -.421E+02 0.120E+03 0.105E+03 0.422E+02 -.635E+00 -.828E+00 -.131E+00 0.114E-03 0.373E-04 0.914E-04
-.878E+02 -.137E+03 0.180E+03 0.799E+02 0.151E+03 -.180E+03 0.795E+01 -.137E+02 -.806E-01 -.567E-04 -.286E-04 0.206E-03
-.178E+03 -.958E+02 -.126E+03 0.168E+03 0.996E+02 0.136E+03 0.101E+02 -.381E+01 -.107E+02 -.421E-03 -.972E-04 -.458E-04
0.234E+02 0.431E+02 0.691E+02 -.235E+02 -.469E+02 -.727E+02 0.124E+00 0.384E+01 0.360E+01 0.606E-04 0.230E-04 0.618E-05
0.679E+02 -.542E+02 0.447E+02 -.716E+02 0.577E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.723E-04 -.625E-05 0.165E-04
-.368E+02 -.855E+02 -.297E+02 0.426E+02 0.908E+02 0.283E+02 -.580E+01 -.539E+01 0.143E+01 0.369E-04 -.492E-04 0.516E-05
0.502E+01 0.734E+02 0.255E+02 -.550E+01 -.774E+02 -.290E+02 0.485E+00 0.404E+01 0.350E+01 0.687E-04 0.516E-04 0.609E-04
0.140E+02 0.448E+02 -.732E+02 -.158E+02 -.466E+02 0.780E+02 0.185E+01 0.179E+01 -.474E+01 0.760E-04 0.310E-04 0.185E-04
-.497E+02 0.167E+02 -.336E+02 0.549E+02 -.157E+02 0.343E+02 -.521E+01 -.102E+01 -.656E+00 0.975E-05 0.132E-04 0.396E-04
-.473E+02 -.380E+02 0.846E+01 0.520E+02 0.406E+02 -.843E+01 -.481E+01 -.239E+01 -.292E-01 0.405E-05 0.194E-05 0.104E-04
0.732E+01 0.298E+02 0.691E+02 -.764E+01 -.327E+02 -.735E+02 0.105E+00 0.306E+01 0.435E+01 0.286E-04 0.358E-04 0.149E-04
0.208E+01 0.276E+02 -.462E+02 -.228E+01 -.306E+02 0.506E+02 -.198E+00 0.344E+01 -.437E+01 0.343E-04 0.374E-04 0.353E-06
-.693E+02 -.933E+02 -.374E+02 0.757E+02 0.984E+02 0.389E+02 -.639E+01 -.510E+01 -.150E+01 -.544E-04 -.942E-04 -.644E-05
-.697E+02 -.496E+02 0.728E+02 0.769E+02 0.512E+02 -.766E+02 -.720E+01 -.161E+01 0.383E+01 0.417E-04 -.355E-04 0.173E-04
0.311E+02 -.470E+02 -.380E+02 -.314E+02 0.489E+02 0.404E+02 0.312E+00 -.192E+01 -.241E+01 0.720E-04 -.170E-05 0.403E-05
0.532E+02 -.356E+02 0.374E+02 -.548E+02 0.367E+02 -.398E+02 0.159E+01 -.110E+01 0.242E+01 0.171E-04 0.131E-04 0.887E-05
0.333E+02 0.508E+02 -.234E+02 -.341E+02 -.538E+02 0.236E+02 0.820E+00 0.299E+01 -.285E+00 0.980E-04 -.257E-04 -.586E-05
0.328E+01 -.314E+01 -.555E+02 -.184E+01 0.414E+01 0.581E+02 -.144E+01 -.989E+00 -.256E+01 0.146E-03 -.959E-05 0.286E-04
-.173E+02 0.500E+02 -.142E+02 0.201E+02 -.509E+02 0.150E+02 -.284E+01 0.907E+00 -.780E+00 0.568E-04 0.108E-04 0.687E-04
0.405E+02 0.567E+02 -.517E+01 -.426E+02 -.590E+02 0.580E+01 0.205E+01 0.225E+01 -.629E+00 0.307E-04 0.113E-04 0.284E-04
-.335E+02 -.105E+02 0.611E+02 0.392E+02 0.138E+02 -.641E+02 -.565E+01 -.331E+01 0.299E+01 0.174E-03 0.113E-03 -.917E-04
0.846E+02 0.143E+01 0.623E+02 -.906E+02 -.195E-01 -.659E+02 0.603E+01 -.141E+01 0.364E+01 -.150E-03 0.631E-04 -.106E-03
0.345E+02 -.776E+02 -.371E+02 -.346E+02 0.843E+02 0.397E+02 0.667E-01 -.674E+01 -.262E+01 0.205E-04 0.402E-03 0.105E-03
0.845E+02 0.421E+01 0.468E+02 -.894E+02 -.509E+01 -.521E+02 0.487E+01 0.886E+00 0.524E+01 -.267E-03 -.140E-04 -.344E-03
0.163E+02 -.337E+02 0.697E+02 -.190E+02 0.368E+02 -.730E+02 0.272E+01 -.305E+01 0.328E+01 -.521E-05 0.403E-04 0.229E-04
-.851E+02 -.427E+01 0.447E+02 0.902E+02 0.478E+01 -.461E+02 -.506E+01 -.512E+00 0.143E+01 -.370E-04 0.328E-04 0.421E-04
-.333E+02 0.103E+03 -.195E+02 0.330E+02 -.111E+03 0.175E+02 0.328E+00 0.782E+01 0.201E+01 -.240E-04 0.368E-04 0.346E-04
0.288E+02 -.602E+01 0.325E+02 -.313E+02 0.890E+01 -.362E+02 0.293E+01 -.333E+01 0.353E+01 0.454E-04 0.759E-05 0.394E-04
0.719E+01 -.743E+01 -.780E+02 -.745E+01 0.969E+01 0.831E+02 0.338E+00 -.230E+01 -.491E+01 0.291E-04 -.255E-05 0.647E-05
0.420E+02 0.665E+02 -.197E+02 -.447E+02 -.715E+02 0.199E+02 0.276E+01 0.469E+01 -.142E+00 0.512E-04 0.453E-04 0.370E-04
0.363E+02 0.779E+02 0.169E+02 -.378E+02 -.830E+02 -.172E+02 0.142E+01 0.518E+01 0.339E+00 0.181E-04 -.292E-04 0.282E-04
0.351E+02 -.595E+01 0.695E+02 -.365E+02 0.828E+01 -.740E+02 0.142E+01 -.233E+01 0.459E+01 0.600E-05 0.854E-04 -.476E-04
0.564E+02 0.627E+01 -.218E+02 -.594E+02 -.405E+01 0.256E+02 0.304E+01 -.222E+01 -.386E+01 -.431E-05 0.702E-04 0.818E-04
-.228E+02 0.128E+03 -.134E+02 0.235E+02 -.136E+03 0.133E+02 -.773E+00 0.826E+01 0.883E-01 -.540E-05 0.317E-04 0.502E-04
0.151E+02 0.310E+02 0.111E+03 -.183E+02 -.318E+02 -.119E+03 0.318E+01 0.818E+00 0.764E+01 -.234E-04 0.320E-04 -.102E-04
-.586E+02 0.210E+02 -.401E+02 0.600E+02 -.222E+02 0.426E+02 -.136E+01 0.126E+01 -.249E+01 -.429E-04 0.702E-04 -.111E-04
-.711E+02 0.141E+01 0.336E+02 0.731E+02 -.144E+01 -.360E+02 -.197E+01 0.179E-01 0.237E+01 -.576E-04 0.565E-04 0.571E-04
0.111E+02 -.527E+02 -.266E+02 -.127E+02 0.552E+02 0.268E+02 0.168E+01 -.254E+01 -.272E+00 0.576E-04 -.732E-04 -.423E-04
0.719E-01 0.129E+02 -.526E+02 -.109E+01 -.150E+02 0.545E+02 0.103E+01 0.218E+01 -.194E+01 0.402E-04 0.309E-04 -.632E-04
0.254E+02 -.381E+02 0.162E+01 -.283E+02 0.381E+02 -.139E+01 0.298E+01 0.890E-02 -.237E+00 0.541E-04 -.186E-04 0.140E-04
-.230E+02 -.656E+02 0.707E+00 0.240E+02 0.684E+02 -.170E+00 -.102E+01 -.286E+01 -.546E+00 -.843E-05 -.829E-04 0.161E-04
0.175E+02 0.313E+02 0.665E+02 -.210E+02 -.365E+02 -.696E+02 0.347E+01 0.535E+01 0.319E+01 -.393E-04 -.411E-04 0.150E-05
-.900E+02 -.255E+02 0.533E+02 0.965E+02 0.261E+02 -.559E+02 -.663E+01 -.556E+00 0.259E+01 0.260E-04 -.561E-05 0.235E-04
-.794E+02 0.414E+02 -.383E+02 0.840E+02 -.468E+02 0.403E+02 -.453E+01 0.528E+01 -.203E+01 -.289E-03 0.238E-03 -.125E-03
-.680E+02 -.735E+02 0.137E+02 0.717E+02 0.793E+02 -.166E+02 -.359E+01 -.563E+01 0.281E+01 -.247E-03 -.311E-03 0.112E-03
-----------------------------------------------------------------------------------------------
-.419E+02 0.214E+02 0.932E+02 0.227E-12 -.227E-12 0.188E-12 0.419E+02 -.214E+02 -.932E+02 0.421E-02 0.276E-02 0.392E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86796 10.51874 6.35318 -0.094759 0.024621 -0.006661
11.24544 8.33943 8.54947 0.001590 0.003798 -0.002951
13.96200 10.25923 6.18683 -0.023618 0.226418 -0.055487
17.39134 7.13496 4.62543 0.018461 -0.000899 -0.026579
15.51052 7.93247 6.94503 0.039467 -0.357420 -0.072888
15.08593 5.14079 4.00209 0.001491 0.005987 -0.002319
10.29557 9.85889 8.01845 -0.026377 -0.019573 0.006414
12.50828 11.38235 6.28581 -0.110033 0.197177 -0.066309
7.13877 9.53057 8.35855 -0.039718 -0.002027 0.008716
5.46812 7.87036 10.20784 0.002941 -0.003549 -0.000170
7.01745 6.55637 7.87040 -0.001791 0.000274 -0.001696
17.25607 7.79618 6.38410 0.268936 -0.156111 -0.006912
16.91317 5.35287 4.35691 0.002550 0.001462 0.002525
19.24049 10.20212 6.88576 -0.097454 -0.056819 -0.020054
18.96863 12.37859 8.94736 0.030530 -0.003723 0.020057
18.05758 12.89814 6.10626 -0.026703 0.009021 0.015253
10.39402 11.06348 9.14723 0.004230 0.004613 0.002064
8.70779 9.41784 7.89957 0.062568 -0.003144 -0.009384
12.57277 12.24897 7.71812 -0.083675 0.092085 0.103841
12.52995 12.38538 4.96793 -0.178956 0.243552 -0.155592
18.11548 6.82268 7.40119 0.265935 -0.101822 0.055408
17.92347 9.30524 6.45407 0.061410 0.071069 0.020766
17.37168 4.57976 5.77058 0.001502 0.015612 -0.007753
17.80409 4.61372 3.15817 0.006896 0.010340 0.004602
6.54959 7.95668 8.83020 -0.001333 -0.004170 0.000116
7.05405 6.80324 6.16633 0.005620 -0.010004 0.001064
4.04260 8.83632 10.10039 0.002528 -0.007166 0.006770
18.77244 11.82401 7.28880 0.007474 -0.023352 0.025241
18.38800 12.51621 4.45807 0.061384 -0.104497 -0.084777
20.55422 12.77324 9.48959 -0.176118 -0.017059 0.030723
10.85383 9.71014 5.60207 0.019399 0.022705 0.004854
10.11973 11.26158 6.02283 -0.048188 -0.019241 0.000470
11.10715 11.70704 8.95150 -0.002791 -0.001203 0.002213
11.14555 7.51931 7.82213 -0.001289 -0.001421 0.001938
10.86535 7.97811 9.51698 0.000238 -0.001020 0.000905
12.31694 8.55882 8.67404 -0.003798 -0.001228 -0.001058
14.94247 10.76237 6.18704 -0.079813 0.157645 0.002321
13.93868 9.61983 5.28848 -0.213811 0.189996 -0.036375
13.98479 9.58490 7.04985 -0.394529 0.399737 0.044448
13.32969 12.83583 7.86995 0.015944 0.024026 -0.001655
13.38388 12.55599 4.54295 0.016577 0.014338 0.009277
6.96540 10.44420 9.52857 0.002593 -0.000610 -0.004017
6.37334 10.06230 7.19287 0.002908 0.000830 -0.000581
5.08182 6.43594 10.32992 0.003978 0.004544 0.002856
6.15950 8.35680 11.43631 0.002761 0.005478 0.000698
8.39514 6.12284 8.24447 0.001308 -0.000352 -0.002599
6.02345 5.48838 8.17525 -0.001373 -0.000283 0.000392
7.84686 7.28403 5.74776 -0.000753 0.001698 -0.001156
6.19980 7.01733 5.65689 -0.006667 0.003484 -0.002945
4.03726 9.78810 10.45666 0.000334 0.006874 0.000112
3.36290 8.71766 9.35364 -0.003934 -0.000312 -0.003796
16.80883 7.77001 3.93515 0.008698 -0.002620 0.013069
18.45130 7.23765 4.33131 -0.004676 -0.000327 -0.011333
18.06079 5.88137 7.13851 0.029011 -0.046188 0.016830
14.95551 8.56603 6.26103 0.395791 -0.446017 -0.136567
15.43915 8.40116 7.93233 0.083297 -0.042010 0.190938
14.96921 6.98411 6.96879 0.088667 -0.389763 0.136134
14.80586 4.07875 3.93246 0.003103 -0.003349 0.002703
14.80860 5.62397 3.05134 -0.002460 -0.004196 0.003870
14.47342 5.59863 4.79348 0.002343 -0.005354 0.005159
17.45159 3.61315 5.73700 0.009033 -0.014811 -0.001813
17.40821 4.53263 2.27749 -0.004438 0.000279 -0.011635
19.89983 9.62747 8.09527 0.000752 -0.002037 0.002633
20.19106 10.19537 5.73545 -0.002819 -0.002630 -0.005846
18.14289 13.62048 9.04681 0.002554 -0.011297 -0.015534
18.47752 11.31781 9.87405 0.005999 0.012327 -0.033102
16.56452 12.88001 6.22049 -0.009333 0.003329 -0.005641
18.56567 14.27448 6.37788 -0.001854 0.004730 -0.010037
17.89904 11.74118 4.01021 0.038079 0.082346 0.038629
19.33983 12.58355 4.09666 -0.091977 -0.000729 0.037994
21.19178 12.03095 9.75823 0.077385 -0.075299 0.028295
21.05937 13.55340 9.08353 0.078773 0.103237 -0.045078
-----------------------------------------------------------------------------------
total drift: 0.004060 -0.043929 0.012258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9146707895 eV
energy without entropy= -382.9542475068 energy(sigma->0) = -382.92786303
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.496 0.013 2.180
2 0.672 1.504 0.017 2.193
3 0.678 1.520 0.018 2.216
4 0.672 1.491 0.013 2.176
5 0.678 1.535 0.018 2.231
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.675 0.977 0.329 1.981
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.669 0.970 0.342 1.981
13 0.672 0.958 0.318 1.948
14 0.674 0.965 0.271 1.909
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.952 0.010 4.204
20 1.245 2.949 0.011 4.204
21 1.245 2.951 0.011 4.206
22 1.235 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.232 0.014 3.209
30 0.963 2.240 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.166
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.166 0.003 0.000 0.169
56 0.163 0.002 0.000 0.165
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.86 3.06 92.04
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 306.600
User time (sec): 302.237
System time (sec): 4.363
Elapsed time (sec): 306.686
Maximum memory used (kb): 2934556.
Average memory used (kb): N/A
Minor page faults: 237596
Major page faults: 0
Voluntary context switches: 3320