iterations/neb0_image08_iter45_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 07:36:41
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.525 0.341- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.277 0.395 0.293- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.243- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.645 0.472- 53 1.09 52 1.13 12 1.76 13 1.87
5 0.565 0.589 0.522- 55 1.14 57 1.23 12 1.86
6 0.586 0.777 0.471- 59 1.10 60 1.10 58 1.11 13 1.90
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.178 0.534 0.260- 20 1.66 19 1.68 1 1.85 3 1.87
9 0.368 0.537 0.373- 42 1.47 43 1.51 18 1.65 25 1.75
10 0.445 0.464 0.346- 45 1.48 44 1.61 25 1.74 27 2.08
11 0.383 0.419 0.502- 47 1.50 46 1.51 26 1.73 25 1.74
12 0.611 0.582 0.438- 22 1.65 21 1.73 4 1.76 5 1.86
13 0.636 0.730 0.425- 24 1.66 23 1.68 4 1.87 6 1.90
14 0.628 0.423 0.421- 64 1.48 63 1.51 22 1.63 28 1.75
15 0.562 0.323 0.350- 65 1.49 66 1.50 28 1.73 30 1.74
16 0.557 0.368 0.546- 67 1.49 68 1.50 29 1.69 28 1.79
17 0.291 0.519 0.201- 33 0.98 7 1.65
18 0.316 0.511 0.372- 9 1.65 7 1.65
19 0.203 0.561 0.167- 40 0.97 8 1.68
20 0.143 0.594 0.289- 41 0.97 8 1.66
21 0.589 0.588 0.333- 54 1.00 12 1.73
22 0.622 0.502 0.447- 14 1.63 12 1.65
23 0.630 0.716 0.315- 61 0.97 13 1.68
24 0.682 0.774 0.440- 62 0.96 13 1.66
25 0.398 0.469 0.413- 11 1.74 10 1.74 9 1.75
26 0.354 0.457 0.588- 48 1.01 49 1.01 11 1.73
27 0.438 0.564 0.311- 51 1.14 10 2.08
28 0.581 0.372 0.437- 15 1.73 14 1.75 16 1.79
29 0.593 0.387 0.630- 69 1.02 70 1.02 16 1.69
30 0.596 0.259 0.311- 72 1.01 71 1.01 15 1.74
31 0.213 0.497 0.400- 1 1.10
32 0.233 0.576 0.365- 1 1.11
33 0.266 0.541 0.170- 17 0.98
34 0.271 0.371 0.358- 2 1.10
35 0.308 0.375 0.266- 2 1.10
36 0.250 0.378 0.248- 2 1.10
37 0.120 0.461 0.193- 3 1.10
38 0.131 0.437 0.305- 3 1.10
39 0.169 0.414 0.219- 3 1.10
40 0.184 0.583 0.123- 19 0.97
41 0.114 0.581 0.314- 20 0.97
42 0.384 0.557 0.284- 9 1.47
43 0.369 0.596 0.437- 9 1.51
44 0.482 0.437 0.415- 10 1.61
45 0.456 0.432 0.260- 10 1.48
46 0.351 0.368 0.462- 11 1.51
47 0.424 0.386 0.539- 11 1.50
48 0.323 0.475 0.575- 26 1.01
49 0.370 0.489 0.630- 26 1.01
50 0.485 0.561 0.318-
51 0.421 0.587 0.372- 27 1.14
52 0.636 0.643 0.542- 4 1.13
53 0.684 0.631 0.463- 4 1.09
54 0.602 0.625 0.295- 21 1.00
55 0.562 0.592 0.598- 5 1.14
56 0.569 0.525 0.500-
57 0.536 0.620 0.481- 5 1.23
58 0.585 0.828 0.441- 6 1.11
59 0.588 0.783 0.544- 6 1.10
60 0.554 0.754 0.456- 6 1.10
61 0.637 0.754 0.276- 23 0.97
62 0.682 0.806 0.487- 24 0.96
63 0.638 0.418 0.322- 14 1.51
64 0.667 0.403 0.475- 14 1.48
65 0.520 0.291 0.383- 15 1.49
66 0.553 0.366 0.271- 15 1.50
67 0.521 0.418 0.558- 16 1.49
68 0.539 0.298 0.556- 16 1.50
69 0.598 0.435 0.647- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.621 0.271 0.267- 30 1.01
72 0.606 0.222 0.351- 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)
0.224359180 0.525223970 0.341073190
0.276552300 0.394691130 0.292969310
0.146407230 0.454034030 0.242508440
0.648995130 0.644940700 0.471687770
0.565402160 0.589377090 0.521955490
0.586142490 0.777117900 0.470688320
0.277794460 0.487909760 0.299179260
0.178012680 0.533696070 0.260231110
0.368042970 0.537425690 0.373472940
0.445470710 0.464276380 0.345921800
0.382581040 0.418559990 0.501924140
0.611060900 0.582410050 0.438476020
0.635955620 0.729649350 0.425107410
0.627598640 0.422836140 0.420817600
0.561768150 0.322531250 0.350418330
0.556986470 0.368087930 0.546375280
0.290637690 0.519410860 0.200641500
0.315992580 0.511090580 0.371877790
0.202552790 0.560867930 0.166674590
0.142543480 0.593928890 0.288509230
0.588754960 0.588495860 0.332615270
0.622065770 0.501658850 0.446955060
0.630248110 0.716472120 0.315300680
0.682320500 0.774076000 0.439638290
0.398457200 0.468932130 0.413166710
0.354314000 0.457386150 0.588131420
0.437821970 0.564014270 0.310795320
0.581057900 0.371750330 0.437424500
0.592817540 0.386740670 0.630003350
0.596018210 0.259128250 0.310582410
0.212993460 0.496603400 0.399695310
0.232819470 0.575964470 0.365004370
0.265637440 0.541377780 0.170281730
0.271246120 0.371395330 0.358434760
0.308182610 0.375389060 0.266297220
0.249781280 0.378005690 0.248139500
0.119877910 0.460514490 0.192589970
0.130760450 0.436693910 0.304882670
0.168519100 0.413778510 0.219168700
0.183501260 0.582843930 0.123040330
0.114067700 0.581229080 0.314151460
0.383665520 0.556568010 0.284021730
0.369458370 0.595890570 0.436894070
0.482267080 0.436733860 0.415231090
0.455973710 0.431857140 0.259876950
0.351351690 0.367515050 0.462392030
0.423807910 0.385999160 0.538850630
0.323324060 0.474962050 0.575260930
0.370453900 0.488876800 0.630152720
0.484616410 0.561255330 0.317940640
0.421194400 0.587248060 0.372045100
0.635719390 0.642852460 0.541883620
0.683987130 0.630804830 0.463223600
0.602311440 0.624699400 0.295129390
0.562186610 0.592007390 0.597559550
0.568799850 0.524788500 0.500014840
0.535908070 0.619618370 0.481305720
0.585105520 0.827753030 0.441187500
0.587891050 0.783361850 0.543621670
0.553727070 0.753732230 0.455605430
0.636691240 0.753801380 0.276224650
0.681676600 0.806304320 0.487396170
0.637986800 0.418474810 0.322155860
0.666628650 0.402592500 0.475310710
0.519790330 0.290611640 0.382753870
0.553237140 0.365893390 0.270590230
0.520534870 0.417980280 0.558133550
0.539162990 0.298309680 0.556449260
0.597941250 0.435469490 0.646991150
0.619903380 0.358087220 0.646070210
0.620676770 0.271059180 0.267303520
0.605579060 0.221679010 0.351423140
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)
0.22435918 0.52522397 0.34107319
0.27655230 0.39469113 0.29296931
0.14640723 0.45403403 0.24250844
0.64899513 0.64494070 0.47168777
0.56540216 0.58937709 0.52195549
0.58614249 0.77711790 0.47068832
0.27779446 0.48790976 0.29917926
0.17801268 0.53369607 0.26023111
0.36804297 0.53742569 0.37347294
0.44547071 0.46427638 0.34592180
0.38258104 0.41855999 0.50192414
0.61106090 0.58241005 0.43847602
0.63595562 0.72964935 0.42510741
0.62759864 0.42283614 0.42081760
0.56176815 0.32253125 0.35041833
0.55698647 0.36808793 0.54637528
0.29063769 0.51941086 0.20064150
0.31599258 0.51109058 0.37187779
0.20255279 0.56086793 0.16667459
0.14254348 0.59392889 0.28850923
0.58875496 0.58849586 0.33261527
0.62206577 0.50165885 0.44695506
0.63024811 0.71647212 0.31530068
0.68232050 0.77407600 0.43963829
0.39845720 0.46893213 0.41316671
0.35431400 0.45738615 0.58813142
0.43782197 0.56401427 0.31079532
0.58105790 0.37175033 0.43742450
0.59281754 0.38674067 0.63000335
0.59601821 0.25912825 0.31058241
0.21299346 0.49660340 0.39969531
0.23281947 0.57596447 0.36500437
0.26563744 0.54137778 0.17028173
0.27124612 0.37139533 0.35843476
0.30818261 0.37538906 0.26629722
0.24978128 0.37800569 0.24813950
0.11987791 0.46051449 0.19258997
0.13076045 0.43669391 0.30488267
0.16851910 0.41377851 0.21916870
0.18350126 0.58284393 0.12304033
0.11406770 0.58122908 0.31415146
0.38366552 0.55656801 0.28402173
0.36945837 0.59589057 0.43689407
0.48226708 0.43673386 0.41523109
0.45597371 0.43185714 0.25987695
0.35135169 0.36751505 0.46239203
0.42380791 0.38599916 0.53885063
0.32332406 0.47496205 0.57526093
0.37045390 0.48887680 0.63015272
0.48461641 0.56125533 0.31794064
0.42119440 0.58724806 0.37204510
0.63571939 0.64285246 0.54188362
0.68398713 0.63080483 0.46322360
0.60231144 0.62469940 0.29512939
0.56218661 0.59200739 0.59755955
0.56879985 0.52478850 0.50001484
0.53590807 0.61961837 0.48130572
0.58510552 0.82775303 0.44118750
0.58789105 0.78336185 0.54362167
0.55372707 0.75373223 0.45560543
0.63669124 0.75380138 0.27622465
0.68167660 0.80630432 0.48739617
0.63798680 0.41847481 0.32215586
0.66662865 0.40259250 0.47531071
0.51979033 0.29061164 0.38275387
0.55323714 0.36589339 0.27059023
0.52053487 0.41798028 0.55813355
0.53916299 0.29830968 0.55644926
0.59794125 0.43546949 0.64699115
0.61990338 0.35808722 0.64607021
0.62067677 0.27105918 0.26730352
0.60557906 0.22167901 0.35142314
position of ions in cartesian coordinates (Angst):
6.73077540 10.50447940 5.11609785
8.29656900 7.89382260 4.39453965
4.39221690 9.08068060 3.63762660
19.46985390 12.89881400 7.07531655
16.96206480 11.78754180 7.82933235
17.58427470 15.54235800 7.06032480
8.33383380 9.75819520 4.48768890
5.34038040 10.67392140 3.90346665
11.04128910 10.74851380 5.60209410
13.36412130 9.28552760 5.18882700
11.47743120 8.37119980 7.52886210
18.33182700 11.64820100 6.57714030
19.07866860 14.59298700 6.37661115
18.82795920 8.45672280 6.31226400
16.85304450 6.45062500 5.25627495
16.70959410 7.36175860 8.19562920
8.71913070 10.38821720 3.00962250
9.47977740 10.22181160 5.57816685
6.07658370 11.21735860 2.50011885
4.27630440 11.87857780 4.32763845
17.66264880 11.76991720 4.98922905
18.66197310 10.03317700 6.70432590
18.90744330 14.32944240 4.72951020
20.46961500 15.48152000 6.59457435
11.95371600 9.37864260 6.19750065
10.62942000 9.14772300 8.82197130
13.13465910 11.28028540 4.66192980
17.43173700 7.43500660 6.56136750
17.78452620 7.73481340 9.45005025
17.88054630 5.18256500 4.65873615
6.38980380 9.93206800 5.99542965
6.98458410 11.51928940 5.47506555
7.96912320 10.82755560 2.55422595
8.13738360 7.42790660 5.37652140
9.24547830 7.50778120 3.99445830
7.49343840 7.56011380 3.72209250
3.59633730 9.21028980 2.88884955
3.92281350 8.73387820 4.57324005
5.05557300 8.27557020 3.28753050
5.50503780 11.65687860 1.84560495
3.42203100 11.62458160 4.71227190
11.50996560 11.13136020 4.26032595
11.08375110 11.91781140 6.55341105
14.46801240 8.73467720 6.22846635
13.67921130 8.63714280 3.89815425
10.54055070 7.35030100 6.93588045
12.71423730 7.71998320 8.08275945
9.69972180 9.49924100 8.62891395
11.11361700 9.77753600 9.45229080
14.53849230 11.22510660 4.76910960
12.63583200 11.74496120 5.58067650
19.07158170 12.85704920 8.12825430
20.51961390 12.61609660 6.94835400
18.06934320 12.49398800 4.42694085
16.86559830 11.84014780 8.96339325
17.06399550 10.49577000 7.50022260
16.07724210 12.39236740 7.21958580
17.55316560 16.55506060 6.61781250
17.63673150 15.66723700 8.15432505
16.61181210 15.07464460 6.83408145
19.10073720 15.07602760 4.14336975
20.45029800 16.12608640 7.31094255
19.13960400 8.36949620 4.83233790
19.99885950 8.05185000 7.12966065
15.59370990 5.81223280 5.74130805
16.59711420 7.31786780 4.05885345
15.61604610 8.35960560 8.37200325
16.17488970 5.96619360 8.34673890
17.93823750 8.70938980 9.70486725
18.59710140 7.16174440 9.69105315
18.62030310 5.42118360 4.00955280
18.16737180 4.43358020 5.27134710
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2393
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1435179E+04 (-0.4414178E+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 = 15205.46996998
-Hartree energ DENC = -20743.95897450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.49087985
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00899595
eigenvalues EBANDS = -1095.68230814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1435.17851533 eV
energy without entropy = 1435.16951938 energy(sigma->0) = 1435.17551668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1203341E+04 (-0.1128613E+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 = 15205.46996998
-Hartree energ DENC = -20743.95897450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.49087985
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04786102
eigenvalues EBANDS = -2299.06206613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.83762240 eV
energy without entropy = 231.78976139 energy(sigma->0) = 231.82166873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5851380E+03 (-0.5811352E+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 = 15205.46996998
-Hartree energ DENC = -20743.95897450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.49087985
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2884.16385029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.30042696 eV
energy without entropy = -353.31202278 energy(sigma->0) = -353.30429223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7051099E+02 (-0.7015581E+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 = 15205.46996998
-Hartree energ DENC = -20743.95897450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.49087985
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2954.67483712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.81141380 eV
energy without entropy = -423.82300961 energy(sigma->0) = -423.81527907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1695848E+01 (-0.1691611E+01)
number of electron 184.0000044 magnetization
augmentation part 8.1387428 magnetization
Broyden mixing:
rms(total) = 0.41892E+01 rms(broyden)= 0.41868E+01
rms(prec ) = 0.43474E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -20743.95897450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.49087985
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2956.37068481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.50726148 eV
energy without entropy = -425.51885729 energy(sigma->0) = -425.51112675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4397578E+02 (-0.1461369E+02)
number of electron 184.0000043 magnetization
augmentation part 6.2102199 magnetization
Broyden mixing:
rms(total) = 0.20462E+01 rms(broyden)= 0.20453E+01
rms(prec ) = 0.20831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21163.80104565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.03179960
PAW double counting = 10008.61794263 -9862.93152235
entropy T*S EENTRO = 0.01228319
eigenvalues EBANDS = -2512.17261829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.53148528 eV
energy without entropy = -381.54376847 energy(sigma->0) = -381.53557968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3254608E+01 (-0.1159456E+01)
number of electron 184.0000044 magnetization
augmentation part 5.9726349 magnetization
Broyden mixing:
rms(total) = 0.10165E+01 rms(broyden)= 0.10163E+01
rms(prec ) = 0.10413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
1.2817 1.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21294.88473444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.41070715
PAW double counting = 14631.58192764 -14486.46284467
entropy T*S EENTRO = 0.03342525
eigenvalues EBANDS = -2384.66703342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.27687691 eV
energy without entropy = -378.31030216 energy(sigma->0) = -378.28801866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1407927E+01 (-0.1778500E+00)
number of electron 184.0000043 magnetization
augmentation part 6.0444208 magnetization
Broyden mixing:
rms(total) = 0.41470E+00 rms(broyden)= 0.41466E+00
rms(prec ) = 0.43286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
2.3127 1.0812 1.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21372.12711614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.49818526
PAW double counting = 16876.79619022 -16731.87797405
entropy T*S EENTRO = 0.02712096
eigenvalues EBANDS = -2309.89703216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86895033 eV
energy without entropy = -376.89607129 energy(sigma->0) = -376.87799065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5348336E+00 (-0.5900309E-01)
number of electron 184.0000043 magnetization
augmentation part 6.0158763 magnetization
Broyden mixing:
rms(total) = 0.93337E-01 rms(broyden)= 0.93284E-01
rms(prec ) = 0.11296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
2.2858 1.0149 1.0149 1.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21455.39859571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.51708817
PAW double counting = 18510.06660006 -18365.39509492
entropy T*S EENTRO = 0.02625010
eigenvalues EBANDS = -2229.86204002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.33411673 eV
energy without entropy = -376.36036683 energy(sigma->0) = -376.34286677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4966172E-01 (-0.9172363E-02)
number of electron 184.0000043 magnetization
augmentation part 6.0108288 magnetization
Broyden mixing:
rms(total) = 0.64584E-01 rms(broyden)= 0.64567E-01
rms(prec ) = 0.81773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
2.2289 1.5501 1.0839 1.0839 0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21474.55280021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.91461480
PAW double counting = 18510.59209477 -18365.86715103
entropy T*S EENTRO = 0.02609331
eigenvalues EBANDS = -2211.10898223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28445501 eV
energy without entropy = -376.31054833 energy(sigma->0) = -376.29315279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2988199E-01 (-0.2474924E-02)
number of electron 184.0000043 magnetization
augmentation part 6.0082202 magnetization
Broyden mixing:
rms(total) = 0.39709E-01 rms(broyden)= 0.39700E-01
rms(prec ) = 0.56252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
2.2140 2.2140 0.9482 0.9482 1.0845 1.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21492.51885086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.23154076
PAW double counting = 18507.42216225 -18362.64027830
entropy T*S EENTRO = 0.02681662
eigenvalues EBANDS = -2193.48763908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.25457302 eV
energy without entropy = -376.28138964 energy(sigma->0) = -376.26351190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2019327E-01 (-0.1449425E-02)
number of electron 184.0000043 magnetization
augmentation part 6.0057867 magnetization
Broyden mixing:
rms(total) = 0.21299E-01 rms(broyden)= 0.21295E-01
rms(prec ) = 0.35719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.6346 2.6346 1.1175 1.1175 0.8876 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21513.01565113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.57224092
PAW double counting = 18495.65078701 -18350.82309448
entropy T*S EENTRO = 0.02645467
eigenvalues EBANDS = -2173.35679231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.23437975 eV
energy without entropy = -376.26083442 energy(sigma->0) = -376.24319798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3879275E-02 (-0.1287100E-02)
number of electron 184.0000043 magnetization
augmentation part 6.0048319 magnetization
Broyden mixing:
rms(total) = 0.14651E-01 rms(broyden)= 0.14646E-01
rms(prec ) = 0.23885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
3.2219 2.5108 1.0724 1.0724 1.1401 1.1401 1.0600 0.8580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21531.94923832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.82937345
PAW double counting = 18474.94950502 -18330.08684521
entropy T*S EENTRO = 0.02659343
eigenvalues EBANDS = -2154.71156442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.23050048 eV
energy without entropy = -376.25709391 energy(sigma->0) = -376.23936495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9348782E-02 (-0.8221696E-03)
number of electron 184.0000043 magnetization
augmentation part 6.0035562 magnetization
Broyden mixing:
rms(total) = 0.99880E-02 rms(broyden)= 0.99829E-02
rms(prec ) = 0.15536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
4.0780 2.4788 2.0498 1.0302 1.0302 1.0912 1.0604 1.0604 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21545.41169518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.95341378
PAW double counting = 18453.85057120 -18308.97576018
entropy T*S EENTRO = 0.02665556
eigenvalues EBANDS = -2141.39471002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.23984926 eV
energy without entropy = -376.26650482 energy(sigma->0) = -376.24873445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1273602E-01 (-0.4074482E-03)
number of electron 184.0000043 magnetization
augmentation part 6.0027375 magnetization
Broyden mixing:
rms(total) = 0.59295E-02 rms(broyden)= 0.59262E-02
rms(prec ) = 0.86721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7424
5.1960 2.5848 2.4115 1.0793 1.0793 1.1028 1.1028 0.9839 0.9839 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21556.50714834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02578517
PAW double counting = 18443.66150000 -18298.78228505
entropy T*S EENTRO = 0.02656401
eigenvalues EBANDS = -2130.38867663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.25258528 eV
energy without entropy = -376.27914928 energy(sigma->0) = -376.26143995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9190139E-02 (-0.1812588E-03)
number of electron 184.0000043 magnetization
augmentation part 6.0030455 magnetization
Broyden mixing:
rms(total) = 0.51730E-02 rms(broyden)= 0.51706E-02
rms(prec ) = 0.64917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6738
5.3927 2.6323 2.4335 1.1277 1.1277 1.0906 1.0906 1.0002 0.9394 0.9394
0.6376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21561.36853959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.04626926
PAW double counting = 18443.49181495 -18298.61121578
entropy T*S EENTRO = 0.02654093
eigenvalues EBANDS = -2125.55832076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.26177542 eV
energy without entropy = -376.28831634 energy(sigma->0) = -376.27062239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6579045E-02 (-0.2873887E-04)
number of electron 184.0000043 magnetization
augmentation part 6.0030772 magnetization
Broyden mixing:
rms(total) = 0.35627E-02 rms(broyden)= 0.35622E-02
rms(prec ) = 0.46648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8056
6.2453 2.9621 2.4266 1.4316 1.3648 1.3648 1.0664 1.0664 1.0065 1.0065
0.8634 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21562.47534113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.04127726
PAW double counting = 18449.40630165 -18304.52548317
entropy T*S EENTRO = 0.02652993
eigenvalues EBANDS = -2124.45331458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.26835446 eV
energy without entropy = -376.29488439 energy(sigma->0) = -376.27719777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8963286E-02 (-0.6780141E-04)
number of electron 184.0000043 magnetization
augmentation part 6.0029458 magnetization
Broyden mixing:
rms(total) = 0.23974E-02 rms(broyden)= 0.23966E-02
rms(prec ) = 0.29436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7974
6.6923 3.1045 2.2533 2.2533 1.1069 1.1069 1.1851 1.1851 0.9704 0.9704
0.8568 0.8407 0.8407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21564.18055122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.03433622
PAW double counting = 18457.77346562 -18312.89178885
entropy T*S EENTRO = 0.02651507
eigenvalues EBANDS = -2122.75097017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.27731775 eV
energy without entropy = -376.30383281 energy(sigma->0) = -376.28615610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2665949E-02 (-0.1197543E-04)
number of electron 184.0000043 magnetization
augmentation part 6.0028461 magnetization
Broyden mixing:
rms(total) = 0.18887E-02 rms(broyden)= 0.18884E-02
rms(prec ) = 0.22857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7934
6.8789 3.3410 2.2610 2.2610 1.0654 1.0654 1.0973 1.0973 1.2163 1.2163
0.9420 0.9420 0.8618 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21564.48582575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02966963
PAW double counting = 18458.13480966 -18313.25273146
entropy T*S EENTRO = 0.02651313
eigenvalues EBANDS = -2122.44409449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.27998370 eV
energy without entropy = -376.30649683 energy(sigma->0) = -376.28882141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2112107E-02 (-0.1137568E-04)
number of electron 184.0000043 magnetization
augmentation part 6.0027390 magnetization
Broyden mixing:
rms(total) = 0.10827E-02 rms(broyden)= 0.10820E-02
rms(prec ) = 0.14037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8148
7.3160 3.7754 2.4027 2.4027 1.2760 1.2760 1.0808 1.0808 1.0614 1.0614
0.9117 0.9117 0.8641 0.9008 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21564.72034458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02598922
PAW double counting = 18457.80460895 -18312.92281114
entropy T*S EENTRO = 0.02650899
eigenvalues EBANDS = -2122.20772281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28209580 eV
energy without entropy = -376.30860479 energy(sigma->0) = -376.29093213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1300054E-02 (-0.3735494E-05)
number of electron 184.0000043 magnetization
augmentation part 6.0027353 magnetization
Broyden mixing:
rms(total) = 0.89139E-03 rms(broyden)= 0.89119E-03
rms(prec ) = 0.11002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8616
7.7371 4.1378 2.5039 2.5039 1.4399 1.4399 1.0678 1.0678 1.0599 1.0599
1.0506 1.0506 1.0600 0.8488 0.8785 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21564.91297922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02401987
PAW double counting = 18457.65612490 -18312.77424760
entropy T*S EENTRO = 0.02650271
eigenvalues EBANDS = -2122.01449210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28339586 eV
energy without entropy = -376.30989857 energy(sigma->0) = -376.29223009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1030194E-02 (-0.4192085E-05)
number of electron 184.0000043 magnetization
augmentation part 6.0027878 magnetization
Broyden mixing:
rms(total) = 0.42278E-03 rms(broyden)= 0.42252E-03
rms(prec ) = 0.57885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9090
8.0761 4.8070 2.5684 2.5684 1.7743 1.1878 1.1878 1.2383 1.2383 1.0435
1.0435 1.0573 1.0573 0.8775 0.8775 0.9252 0.9252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21565.03574367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02277512
PAW double counting = 18456.55740531 -18311.67540768
entropy T*S EENTRO = 0.02649962
eigenvalues EBANDS = -2121.89163033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28442605 eV
energy without entropy = -376.31092567 energy(sigma->0) = -376.29325926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5344417E-03 (-0.2133247E-05)
number of electron 184.0000043 magnetization
augmentation part 6.0027626 magnetization
Broyden mixing:
rms(total) = 0.38183E-03 rms(broyden)= 0.38162E-03
rms(prec ) = 0.45682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
8.3343 5.0355 2.6052 2.6052 1.9040 1.4259 1.4259 1.0938 1.0938 1.0380
1.0380 1.1017 1.0408 1.0408 0.9120 0.9120 0.8526 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21565.09377371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02273264
PAW double counting = 18456.48856414 -18311.60688552
entropy T*S EENTRO = 0.02649964
eigenvalues EBANDS = -2121.83377326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28496049 eV
energy without entropy = -376.31146014 energy(sigma->0) = -376.29379371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1613499E-03 (-0.4047207E-06)
number of electron 184.0000043 magnetization
augmentation part 6.0027509 magnetization
Broyden mixing:
rms(total) = 0.25750E-03 rms(broyden)= 0.25744E-03
rms(prec ) = 0.31640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
8.4687 5.4202 2.9598 2.4713 2.0037 1.2507 1.2507 1.3104 1.3104 1.3094
0.9961 0.9961 1.1186 1.1186 0.9763 0.9763 0.8674 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21565.12481609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02280329
PAW double counting = 18456.45928622 -18311.57760362
entropy T*S EENTRO = 0.02649913
eigenvalues EBANDS = -2121.80296636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28512184 eV
energy without entropy = -376.31162097 energy(sigma->0) = -376.29395489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1302753E-03 (-0.5532289E-06)
number of electron 184.0000043 magnetization
augmentation part 6.0027555 magnetization
Broyden mixing:
rms(total) = 0.18667E-03 rms(broyden)= 0.18651E-03
rms(prec ) = 0.22357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9586
8.5078 5.7779 3.2608 2.5357 2.2991 1.6808 1.6808 1.1762 1.1762 0.9946
0.9946 1.1932 1.1932 1.0521 1.0521 0.9647 0.9647 0.8627 0.9020 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21565.13186031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02258478
PAW double counting = 18456.35823126 -18311.47649269
entropy T*S EENTRO = 0.02649891
eigenvalues EBANDS = -2121.79588965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28525212 eV
energy without entropy = -376.31175103 energy(sigma->0) = -376.29408509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7590708E-04 (-0.2631553E-06)
number of electron 184.0000043 magnetization
augmentation part 6.0027478 magnetization
Broyden mixing:
rms(total) = 0.15246E-03 rms(broyden)= 0.15241E-03
rms(prec ) = 0.17134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9648
8.5568 6.1507 3.5532 2.5537 2.4011 1.7892 1.2679 1.2679 1.3178 1.3178
1.2511 1.2511 0.9930 0.9930 1.0200 1.0200 0.9445 0.9445 0.8623 0.9030
0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21565.14101942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02256842
PAW double counting = 18456.29189754 -18311.41016629
entropy T*S EENTRO = 0.02649969
eigenvalues EBANDS = -2121.78678355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28532803 eV
energy without entropy = -376.31182772 energy(sigma->0) = -376.29416126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2981426E-04 (-0.1399821E-06)
number of electron 184.0000043 magnetization
augmentation part 6.0027388 magnetization
Broyden mixing:
rms(total) = 0.87471E-04 rms(broyden)= 0.87425E-04
rms(prec ) = 0.10081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9712
8.6569 6.3040 3.9047 2.5655 2.3798 2.3039 1.4588 1.4588 1.1998 1.1998
1.0064 1.0064 1.1863 1.1863 1.0466 1.0466 0.8810 0.8972 0.9174 0.9174
0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21565.14882392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02262904
PAW double counting = 18456.42167911 -18311.53995522
entropy T*S EENTRO = 0.02650010
eigenvalues EBANDS = -2121.77906253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28535784 eV
energy without entropy = -376.31185794 energy(sigma->0) = -376.29419121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1473578E-04 (-0.9119674E-07)
number of electron 184.0000043 magnetization
augmentation part 6.0027419 magnetization
Broyden mixing:
rms(total) = 0.67774E-04 rms(broyden)= 0.67728E-04
rms(prec ) = 0.76409E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9779
8.7300 6.6748 4.3024 2.6836 2.5033 1.6819 1.6819 1.3070 1.3070 1.2528
1.2528 1.2521 1.2521 1.0286 1.0286 1.0228 1.0228 0.9565 0.9565 0.9263
0.8699 0.8991 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21565.15682428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02265619
PAW double counting = 18456.43144935 -18311.54969654
entropy T*S EENTRO = 0.02650031
eigenvalues EBANDS = -2121.77113318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28537258 eV
energy without entropy = -376.31187289 energy(sigma->0) = -376.29420601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9165798E-05 (-0.3961763E-07)
number of electron 184.0000043 magnetization
augmentation part 6.0027419 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15205.46996998
-Hartree energ DENC = -21565.15863290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02262425
PAW double counting = 18456.36547007 -18311.48371213
entropy T*S EENTRO = 0.02650062
eigenvalues EBANDS = -2121.76930722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28538174 eV
energy without entropy = -376.31188236 energy(sigma->0) = -376.29421528
--------------------------------------------------------------------------------------------------------
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 -57.5089 2 -57.4317 3 -57.9469 4 -57.7805 5 -57.6445
6 -58.0965 7 -92.9900 8 -93.4540 9 -93.1376 10 -93.6912
11 -92.9109 12 -93.3082 13 -93.7514 14 -93.1672 15 -92.6535
16 -92.8735 17 -79.3456 18 -79.5962 19 -80.4184 20 -80.2020
21 -79.3406 22 -79.9719 23 -80.4638 24 -80.2868 25 -72.1609
26 -72.4124 27 -72.8345 28 -71.9317 29 -72.4942 30 -71.9097
31 -41.6711 32 -41.5565 33 -43.3866 34 -41.2323 35 -41.2108
36 -41.3031 37 -41.7517 38 -41.7788 39 -41.7144 40 -44.6988
41 -44.6374 42 -40.2721 43 -40.1792 44 -39.6587 45 -40.7248
46 -39.6286 47 -39.9183 48 -43.1170 49 -43.1216 50 -40.7203
51 -42.6802 52 -41.9165 53 -41.9051 54 -43.1829 55 -41.2092
56 -40.6860 57 -40.4541 58 -41.8130 59 -41.8165 60 -41.7107
61 -44.8113 62 -44.7968 63 -39.7164 64 -39.8469 65 -39.7230
66 -39.5983 67 -39.7577 68 -39.8286 69 -43.1734 70 -43.1291
71 -42.7392 72 -42.7976
E-fermi : -4.8888 XC(G=0): -1.0269 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0508 2.00000
2 -24.9779 2.00000
3 -24.5413 2.00000
4 -24.4160 2.00000
5 -24.2189 2.00000
6 -24.0239 2.00000
7 -23.4932 2.00000
8 -23.3429 2.00000
9 -20.6686 2.00000
10 -20.6624 2.00000
11 -20.2439 2.00000
12 -20.1647 2.00000
13 -19.4914 2.00000
14 -18.9231 2.00000
15 -17.5138 2.00000
16 -17.2078 2.00000
17 -16.8991 2.00000
18 -16.6903 2.00000
19 -16.2791 2.00000
20 -15.7350 2.00000
21 -13.6867 2.00000
22 -13.6132 2.00000
23 -13.4611 2.00000
24 -13.3279 2.00000
25 -12.8923 2.00000
26 -12.7739 2.00000
27 -12.5092 2.00000
28 -12.4939 2.00000
29 -12.2847 2.00000
30 -12.1034 2.00000
31 -11.6100 2.00000
32 -11.5178 2.00000
33 -11.4869 2.00000
34 -11.4762 2.00000
35 -11.1562 2.00000
36 -11.0424 2.00000
37 -10.6299 2.00000
38 -10.5165 2.00000
39 -10.1876 2.00000
40 -10.0970 2.00000
41 -10.0694 2.00000
42 -9.9463 2.00000
43 -9.9247 2.00000
44 -9.8584 2.00000
45 -9.7836 2.00000
46 -9.6401 2.00000
47 -9.5905 2.00000
48 -9.4268 2.00000
49 -9.4179 2.00000
50 -9.3712 2.00000
51 -9.3405 2.00000
52 -9.2411 2.00000
53 -9.1239 2.00000
54 -9.0768 2.00000
55 -8.9070 2.00000
56 -8.8961 2.00000
57 -8.6812 2.00000
58 -8.6517 2.00000
59 -8.6440 2.00000
60 -8.5946 2.00000
61 -8.3019 2.00000
62 -8.2746 2.00000
63 -8.2115 2.00000
64 -8.1343 2.00000
65 -8.0306 2.00000
66 -7.9299 2.00000
67 -7.9114 2.00000
68 -7.8652 2.00000
69 -7.7595 2.00000
70 -7.6078 2.00000
71 -7.5441 2.00000
72 -7.4341 2.00000
73 -7.3451 2.00000
74 -7.1881 2.00000
75 -7.0795 2.00000
76 -6.9857 2.00000
77 -6.9667 2.00000
78 -6.9203 2.00000
79 -6.7350 2.00000
80 -6.7260 2.00000
81 -6.6788 2.00000
82 -6.5413 2.00000
83 -6.4569 2.00000
84 -6.3079 2.00000
85 -6.0519 2.00000
86 -5.9490 2.00000
87 -5.7072 2.00000
88 -5.5790 2.00001
89 -5.4923 2.00017
90 -5.4083 2.00148
91 -5.1297 2.07079
92 -5.0311 1.92755
93 -1.2521 -0.00000
94 -0.7922 -0.00000
95 -0.7571 -0.00000
96 -0.5010 -0.00000
97 -0.3624 -0.00000
98 -0.2464 -0.00000
99 -0.1009 -0.00000
100 -0.0799 -0.00000
101 -0.0371 -0.00000
102 0.0960 -0.00000
103 0.2046 -0.00000
104 0.2312 -0.00000
105 0.2611 -0.00000
106 0.3571 -0.00000
107 0.4048 -0.00000
108 0.4203 -0.00000
109 0.4472 0.00000
110 0.4944 0.00000
111 0.5444 0.00000
112 0.5486 0.00000
113 0.6655 0.00000
114 0.6915 0.00000
115 0.7098 0.00000
116 0.7410 0.00000
117 0.7526 0.00000
118 0.8069 0.00000
119 0.8122 0.00000
120 0.8273 0.00000
121 0.8532 0.00000
122 0.8909 0.00000
123 0.9196 0.00000
124 0.9442 0.00000
125 0.9696 0.00000
126 1.0202 0.00000
127 1.0603 0.00000
128 1.0713 0.00000
129 1.0833 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.425
-0.004 -0.005 8.438 -0.003 0.005 -18.645 0.005 -0.010
-0.010 -0.013 -0.003 8.433 -0.002 0.005 -18.637 0.003
0.003 0.004 0.005 -0.002 8.425 -0.010 0.003 -18.622
total augmentation occupancy for first ion, spin component: 1
7.305 -3.104 0.091 0.191 -0.027 0.014 0.030 -0.005
-3.104 1.346 -0.069 -0.152 0.030 -0.007 -0.017 0.003
0.091 -0.069 1.590 -0.002 -0.007 0.138 -0.003 0.006
0.191 -0.152 -0.002 1.590 0.005 -0.003 0.132 -0.001
-0.027 0.030 -0.007 0.005 1.617 0.006 -0.001 0.125
0.014 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.125 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 4424.80316 4674.05772 6106.59668 565.79007 -550.38645 1081.30280
Hartree 6401.79605 6822.44395 8340.92294 535.27096 -478.29752 1081.03695
E(xc) -720.57832 -721.55267 -721.48489 -0.09297 -0.48561 -0.33843
Local -12806.77376-13494.22202-16422.54865 -1105.08586 1007.30419 -2166.37177
n-local -57.94783 -57.05224 -53.44609 -1.85446 3.66672 -0.67190
augment 10.03443 10.31400 9.11158 -0.11739 1.20079 -0.18127
Kinetic 2730.07825 2734.61194 2708.35405 16.71854 17.64199 5.54771
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8252864 -18.6365688 -19.7316434 10.6288816 0.6441009 0.3240842
in kB -1.0370158 -3.3176764 -3.5126213 1.8921503 0.1146627 0.0576934
external PRESSURE = -2.6224378 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
-----------------------------------------------------------------------------------------------
0.111E+03 -.312E+02 -.107E+03 -.110E+03 0.300E+02 0.104E+03 -.112E+01 0.126E+01 0.319E+01 0.466E-05 -.407E-04 0.528E-04
0.668E+02 0.187E+03 0.270E+02 -.664E+02 -.184E+03 -.267E+02 -.348E+00 -.306E+01 -.357E+00 0.501E-04 -.277E-04 0.248E-04
0.161E+03 0.113E+03 0.263E+02 -.160E+03 -.110E+03 -.260E+02 -.174E+01 -.261E+01 -.247E+00 0.340E-05 0.204E-04 -.135E-05
-.179E+03 -.352E+02 -.852E+02 0.179E+03 0.369E+02 0.834E+02 0.728E+00 -.865E+00 0.246E+01 -.381E-05 0.904E-05 -.482E-04
0.660E+02 -.677E+02 -.148E+03 -.633E+02 0.698E+02 0.147E+03 -.481E+01 -.413E+01 -.945E+00 -.894E-05 0.649E-04 0.303E-04
0.538E+02 -.148E+03 -.575E+02 -.521E+02 0.146E+03 0.564E+02 -.158E+01 0.172E+01 0.108E+01 0.937E-05 -.948E-04 0.596E-04
0.963E+02 0.611E+02 0.220E+01 -.985E+02 -.624E+02 -.314E+01 0.212E+01 0.134E+01 0.100E+01 0.141E-04 -.742E-04 0.105E-03
0.125E+03 0.241E+02 -.175E+02 -.125E+03 -.268E+02 0.196E+02 0.170E-01 0.268E+01 -.208E+01 -.868E-04 0.142E-04 0.743E-04
0.716E+01 -.151E+03 -.392E+01 -.799E+01 0.152E+03 0.555E+00 -.110E+01 -.184E+01 0.397E+01 0.124E-04 -.349E-04 0.734E-04
-.788E+02 0.870E+02 0.910E+02 0.791E+02 -.895E+02 -.890E+02 0.605E+00 0.487E+01 -.333E+00 -.357E-04 -.467E-04 0.172E-04
0.159E+02 0.162E+03 -.958E+02 -.162E+02 -.164E+03 0.959E+02 0.450E-01 0.150E+01 -.223E-01 -.577E-04 0.246E-04 0.637E-05
-.905E+02 -.483E+02 -.288E+02 0.902E+02 0.537E+02 0.322E+02 -.229E+01 -.639E+01 -.489E+01 0.626E-04 0.115E-03 0.161E-04
-.370E+02 -.945E+02 -.479E+02 0.369E+02 0.947E+02 0.499E+02 0.309E+00 -.229E+00 -.206E+01 0.657E-04 -.606E-04 -.895E-05
-.204E+03 0.111E+03 0.567E+02 0.207E+03 -.113E+03 -.585E+02 -.296E+01 0.162E+01 0.113E+01 0.184E-03 -.888E-04 -.836E-04
0.438E+02 0.106E+03 0.920E+02 -.454E+02 -.106E+03 -.938E+02 0.163E+01 -.364E-03 0.103E+01 0.302E-05 -.123E-03 -.970E-04
0.643E+02 0.118E+03 -.961E+02 -.659E+02 -.118E+03 0.988E+02 0.124E+01 -.565E+00 -.367E+01 0.267E-04 -.449E-04 0.916E-04
-.648E+02 -.547E+02 0.272E+03 0.100E+03 0.501E+02 -.282E+03 -.355E+02 0.461E+01 0.109E+02 -.284E-04 -.566E-04 -.478E-05
0.108E+03 -.668E+02 -.126E+03 -.116E+03 0.657E+02 0.144E+03 0.732E+01 0.114E+01 -.187E+02 0.615E-04 -.572E-04 0.120E-03
0.768E+02 -.119E+03 0.244E+03 -.426E+02 0.112E+03 -.242E+03 -.343E+02 0.709E+01 -.205E+01 0.159E-04 -.118E-03 -.558E-04
0.248E+03 -.228E+03 -.547E+02 -.232E+03 0.262E+03 0.470E+02 -.158E+02 -.332E+02 0.772E+01 0.723E-04 -.167E-04 0.103E-03
0.287E+02 -.228E+01 0.254E+03 -.540E+02 -.223E+02 -.259E+03 0.263E+02 0.252E+02 0.665E+01 0.154E-03 0.682E-04 -.107E-03
-.236E+03 0.603E+02 -.379E+02 0.239E+03 -.597E+02 0.473E+02 -.201E+01 -.401E+00 -.941E+01 0.113E-03 -.579E-04 -.113E-03
-.827E+02 -.110E+03 0.259E+03 0.728E+02 0.752E+02 -.264E+03 0.993E+01 0.343E+02 0.522E+01 0.317E-04 -.194E-03 -.131E-03
-.308E+03 -.192E+03 -.129E+02 0.335E+03 0.181E+03 -.126E+02 -.272E+02 0.114E+02 0.252E+02 0.111E-04 -.227E-03 -.254E-04
-.110E+02 0.794E+02 -.416E+02 0.109E+02 -.797E+02 0.451E+02 0.187E+00 0.237E+00 -.409E+01 -.312E-04 -.293E-04 0.390E-04
0.961E+02 0.424E+02 -.212E+03 -.953E+02 -.586E+02 0.216E+03 -.567E+00 0.160E+02 -.482E+01 -.398E-04 0.451E-04 -.305E-04
-.578E+02 -.156E+03 0.144E+03 0.545E+02 0.158E+03 -.168E+03 0.809E+01 -.425E+01 0.256E+02 0.293E-04 -.138E-04 -.563E-05
-.475E+02 0.125E+03 0.522E+01 0.461E+02 -.126E+03 -.453E+01 0.163E+01 0.917E+00 0.364E+00 0.688E-04 -.732E-04 -.207E-04
-.836E+02 0.879E+02 -.212E+03 0.725E+02 -.930E+02 0.217E+03 0.119E+02 0.521E+01 -.353E+01 0.536E-04 -.682E-04 -.891E-04
-.751E+02 0.184E+03 0.105E+03 0.601E+02 -.186E+03 -.112E+03 0.146E+02 0.206E+01 0.701E+01 -.141E-04 0.133E-03 0.727E-04
0.464E+02 0.280E+02 -.725E+02 -.480E+02 -.307E+02 0.767E+02 0.159E+01 0.270E+01 -.423E+01 -.376E-05 -.344E-05 0.300E-04
0.115E+02 -.744E+02 -.428E+02 -.103E+02 0.792E+02 0.445E+02 -.121E+01 -.482E+01 -.176E+01 0.249E-05 -.652E-06 0.250E-04
0.468E+02 -.490E+02 0.781E+02 -.527E+02 0.526E+02 -.820E+02 0.599E+01 -.363E+01 0.388E+01 -.515E-04 0.236E-04 -.471E-04
0.290E+02 0.644E+02 -.497E+02 -.298E+02 -.667E+02 0.545E+02 0.743E+00 0.234E+01 -.482E+01 0.186E-04 -.100E-04 0.141E-04
-.333E+02 0.616E+02 0.340E+02 0.380E+02 -.635E+02 -.359E+02 -.465E+01 0.193E+01 0.196E+01 0.226E-04 -.192E-04 0.293E-05
0.518E+02 0.589E+02 0.415E+02 -.557E+02 -.606E+02 -.449E+02 0.388E+01 0.168E+01 0.329E+01 0.989E-05 -.117E-04 -.844E-05
0.736E+02 0.141E+02 0.470E+02 -.775E+02 -.136E+02 -.507E+02 0.389E+01 -.583E+00 0.366E+01 0.258E-04 -.282E-05 0.122E-04
0.586E+02 0.404E+02 -.475E+02 -.609E+02 -.421E+02 0.520E+02 0.228E+01 0.175E+01 -.449E+01 0.984E-05 0.166E-04 -.730E-05
0.520E+01 0.682E+02 0.277E+02 -.199E+01 -.722E+02 -.294E+02 -.321E+01 0.397E+01 0.173E+01 -.948E-05 0.218E-04 -.771E-06
0.673E+02 -.583E+02 0.936E+02 -.719E+02 0.620E+02 -.991E+02 0.464E+01 -.376E+01 0.562E+01 -.148E-04 -.791E-06 -.402E-04
0.115E+03 0.925E+00 -.446E+02 -.122E+03 -.282E+01 0.478E+02 0.732E+01 0.191E+01 -.329E+01 0.792E-04 0.180E-04 -.637E-05
0.960E+01 -.325E+02 0.542E+02 -.963E+01 0.334E+02 -.578E+02 -.114E+01 -.850E+00 0.302E+01 -.533E-05 -.332E-05 0.397E-07
0.114E+02 -.631E+02 -.350E+02 -.114E+02 0.653E+02 0.369E+02 0.260E-01 -.231E+01 -.189E+01 0.204E-06 -.963E-07 0.206E-04
-.125E+02 0.209E+02 -.105E+02 0.134E+02 -.210E+02 0.110E+02 -.166E+01 0.838E+00 -.167E+01 -.154E-04 -.986E-05 -.424E-05
-.887E+01 0.309E+02 0.512E+02 0.922E+01 -.324E+02 -.542E+02 -.815E+00 0.138E+01 0.279E+01 -.248E-05 -.784E-05 -.183E-05
0.281E+02 0.612E+02 -.459E+01 -.299E+02 -.631E+02 0.369E+01 0.184E+01 0.201E+01 0.123E+01 0.551E-05 -.463E-05 -.643E-05
-.160E+02 0.414E+02 -.333E+02 0.183E+02 -.426E+02 0.343E+02 -.250E+01 0.135E+01 -.113E+01 -.145E-04 0.141E-05 -.206E-04
0.865E+02 -.210E+02 -.261E+02 -.936E+02 0.235E+02 0.247E+02 0.676E+01 -.246E+01 0.135E+01 0.349E-04 -.704E-05 0.127E-04
-.195E+02 -.453E+02 -.781E+02 0.231E+02 0.498E+02 0.828E+02 -.346E+01 -.444E+01 -.461E+01 -.323E-04 -.120E-04 -.336E-04
-.371E+02 -.193E+02 0.209E+02 0.357E+02 0.202E+02 -.208E+02 -.208E+01 -.466E-01 0.981E-01 0.202E-04 0.611E-06 -.145E-04
0.106E+02 -.678E+02 -.377E+02 -.961E+01 0.698E+02 0.398E+02 0.181E+01 -.233E+01 -.360E+01 -.154E-04 0.106E-04 0.301E-04
-.189E+02 -.136E+02 -.828E+02 0.182E+02 0.138E+02 0.871E+02 0.192E+01 0.181E+00 -.468E+01 0.424E-05 0.989E-05 -.119E-04
-.988E+02 0.127E+02 -.697E+01 0.104E+03 -.138E+02 0.653E+01 -.522E+01 0.149E+01 0.657E+00 -.248E-04 0.448E-05 -.125E-04
-.328E+02 -.515E+02 0.894E+02 0.352E+02 0.562E+02 -.929E+02 -.288E+01 -.530E+01 0.431E+01 0.443E-04 0.504E-04 -.614E-04
0.975E+01 -.164E+02 -.823E+02 -.985E+01 0.167E+02 0.857E+02 0.540E+00 -.163E+00 -.486E+01 -.795E-05 0.177E-04 0.118E-04
0.210E+02 0.256E+02 -.267E+02 -.229E+02 -.255E+02 0.276E+02 -.259E+00 0.294E+01 0.541E+00 -.112E-04 0.829E-05 0.718E-05
0.507E+02 -.411E+02 -.196E+01 -.517E+02 0.411E+02 0.175E+01 0.268E+01 -.192E+01 0.195E+01 -.301E-05 0.738E-05 0.107E-04
0.119E+02 -.818E+02 0.145E+02 -.120E+02 0.865E+02 -.166E+02 0.237E+00 -.487E+01 0.210E+01 -.253E-05 -.497E-04 0.232E-04
0.465E+01 -.371E+02 -.724E+02 -.444E+01 0.376E+02 0.777E+02 -.171E+00 -.620E+00 -.532E+01 0.408E-06 -.178E-04 0.183E-04
0.626E+02 -.150E+02 0.131E+01 -.672E+02 0.126E+02 -.243E+01 0.480E+01 0.224E+01 0.109E+01 0.119E-04 -.117E-04 0.129E-04
-.310E+02 -.882E+02 0.894E+02 0.326E+02 0.946E+02 -.947E+02 -.166E+01 -.629E+01 0.523E+01 -.788E-07 -.528E-04 -.139E-04
-.351E+02 -.881E+02 -.757E+02 0.352E+02 0.941E+02 0.822E+02 -.731E-01 -.571E+01 -.624E+01 -.357E-05 -.791E-04 -.311E-04
-.463E+02 0.145E+02 0.532E+02 0.469E+02 -.147E+02 -.558E+02 -.608E+00 0.106E+00 0.290E+01 0.225E-04 -.463E-05 -.798E-05
-.732E+02 0.279E+02 -.185E+02 0.758E+02 -.290E+02 0.203E+02 -.248E+01 0.800E+00 -.172E+01 0.116E-04 -.156E-04 -.132E-04
0.349E+02 0.464E+02 0.120E+01 -.375E+02 -.477E+02 -.216E+00 0.260E+01 0.134E+01 -.940E+00 -.420E-05 -.932E-05 -.532E-05
0.435E+01 0.149E+01 0.537E+02 -.487E+01 0.178E+00 -.561E+02 0.528E+00 -.174E+01 0.242E+01 0.832E-05 -.108E-04 0.241E-05
0.314E+02 -.335E+01 -.307E+02 -.337E+02 0.542E+01 0.309E+02 0.229E+01 -.207E+01 -.389E+00 0.162E-05 -.870E-05 -.386E-05
0.159E+02 0.591E+02 -.249E+02 -.169E+02 -.617E+02 0.253E+02 0.112E+01 0.280E+01 -.312E+00 0.831E-05 -.310E-05 -.191E-04
-.276E+02 -.557E+02 -.583E+02 0.286E+02 0.624E+02 0.602E+02 -.102E+01 -.685E+01 -.185E+01 0.631E-06 -.508E-04 -.198E-04
-.773E+02 0.573E+02 -.476E+02 0.826E+02 -.612E+02 0.492E+02 -.557E+01 0.399E+01 -.174E+01 -.263E-04 0.189E-04 -.341E-04
-.720E+02 0.108E+02 0.651E+02 0.774E+02 -.910E+01 -.700E+02 -.523E+01 -.168E+01 0.476E+01 -.311E-04 0.227E-04 0.455E-04
-.364E+02 0.844E+02 -.326E+02 0.386E+02 -.902E+02 0.372E+02 -.200E+01 0.551E+01 -.440E+01 -.204E-04 0.716E-04 -.123E-04
-----------------------------------------------------------------------------------------------
0.350E+02 -.464E+02 -.359E+02 -.419E-12 0.995E-13 0.483E-12 -.350E+02 0.464E+02 0.359E+02 0.784E-03 -.116E-02 -.931E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.73078 10.50448 5.11610 -0.077783 -0.005330 -0.017447
8.29657 7.89382 4.39454 -0.003749 0.008293 0.012367
4.39222 9.08068 3.63763 0.003890 -0.018100 -0.004249
19.46985 12.89881 7.07532 0.677367 0.804972 0.656846
16.96206 11.78754 7.82933 -2.164887 -2.045969 -1.948467
17.58427 15.54236 7.06032 0.167078 -0.121046 -0.023711
8.33383 9.75820 4.48769 -0.026869 0.059878 0.071890
5.34038 10.67392 3.90347 -0.043557 -0.053799 0.048184
11.04129 10.74851 5.60209 -1.928142 -0.908702 0.600550
13.36412 9.28553 5.18883 0.875286 2.403407 1.716425
11.47743 8.37120 7.52886 -0.337729 -0.611919 0.033589
18.33183 11.64820 6.57714 -2.519119 -0.906772 -1.540324
19.07867 14.59299 6.37661 0.134657 -0.033772 -0.070822
18.82796 8.45672 6.31226 0.159897 -0.430164 -0.719237
16.85304 6.45062 5.25627 0.043511 -0.412796 -0.716676
16.70959 7.36176 8.19563 -0.420192 -0.340270 -0.967620
8.71913 10.38822 3.00962 -0.047428 0.030108 -0.074499
9.47978 10.22181 5.57817 -0.275989 0.075558 0.151293
6.07658 11.21736 2.50012 -0.136132 0.060604 -0.137299
4.27630 11.87858 4.32764 -0.209689 0.111025 0.050627
17.66265 11.76992 4.98923 1.070418 0.622001 0.747476
18.66197 10.03318 6.70433 0.841200 0.250224 0.014928
18.90744 14.32944 4.72951 0.121961 0.054318 0.173615
20.46962 15.48152 6.59457 -0.098050 0.123483 -0.255276
11.95372 9.37864 6.19750 0.154903 -0.091052 -0.628601
10.62942 9.14772 8.82197 0.262428 -0.152207 -0.285760
13.13466 11.28029 4.66193 4.881925 -2.097019 1.442128
17.43174 7.43501 6.56137 0.240196 0.647956 1.056443
17.78453 7.73481 9.45005 0.806294 0.075607 0.630103
17.88055 5.18257 4.65874 -0.496637 0.479835 0.048702
6.38980 9.93207 5.99543 -0.022458 0.014642 0.002370
6.98458 11.51929 5.47507 -0.019405 -0.057057 -0.022346
7.96912 10.82756 2.55423 0.043409 -0.035589 0.027883
8.13738 7.42791 5.37652 -0.015801 0.000189 0.060449
9.24548 7.50778 3.99446 0.022865 0.014147 -0.026626
7.49344 7.56011 3.72209 -0.025494 -0.045129 -0.042322
3.59634 9.21029 2.88885 -0.013448 -0.016916 -0.019043
3.92281 8.73388 4.57324 0.016680 0.022875 -0.026632
5.05557 8.27557 3.28753 -0.002661 0.000957 -0.011566
5.50504 11.65688 1.84560 0.107660 -0.064834 0.098579
3.42203 11.62458 4.71227 0.083938 0.014894 -0.040648
11.50997 11.13136 4.26033 -1.173782 0.101357 -0.651420
11.08375 11.91781 6.55341 0.017464 -0.137037 0.040794
14.46801 8.73468 6.22847 -0.766990 0.675108 -1.162029
13.67921 8.63714 3.89815 -0.459378 -0.142636 -0.286858
10.54055 7.35030 6.93588 0.091560 0.042879 0.330333
12.71424 7.71998 8.08276 -0.151709 0.137741 -0.088298
9.69972 9.49924 8.62891 -0.279554 0.067500 -0.027890
11.11362 9.77754 9.45229 0.134159 0.069547 0.113211
14.53849 11.22511 4.76911 -3.466736 0.912771 0.267470
12.63583 11.74496 5.58068 2.787231 -0.355842 -1.546404
19.07158 12.85705 8.12825 1.157227 0.354911 -0.367238
20.51961 12.61610 6.94835 0.279275 0.412485 0.211533
18.06934 12.49399 4.42694 -0.479026 -0.633799 0.840708
16.86560 11.84015 8.96339 0.444150 0.140297 -1.447569
17.06400 10.49577 7.50022 -2.138911 3.085313 1.441770
16.07724 12.39237 7.21959 1.612081 -1.853362 1.743728
17.55317 16.55506 6.61781 0.097662 -0.111207 0.005612
17.63673 15.66724 8.15433 0.040695 -0.030946 -0.024045
16.61181 15.07464 6.83408 0.173802 -0.112304 -0.028369
19.10074 15.07603 4.14337 -0.003652 0.091348 -0.074938
20.45030 16.12609 7.31094 0.069951 0.281899 0.183907
19.13960 8.36950 4.83234 -0.010312 -0.077573 0.313994
19.99886 8.05185 7.12966 0.060207 -0.250281 0.034962
15.59371 5.81223 5.74131 0.010464 0.028183 0.047161
16.59711 7.31787 4.05885 0.005181 -0.078124 0.115965
15.61605 8.35961 8.37200 -0.016904 -0.006899 -0.119778
16.17489 5.96619 8.34674 0.099851 0.148623 0.025789
17.93824 8.70939 9.70487 -0.025651 -0.105860 0.044967
18.59710 7.16174 9.69105 -0.211406 0.155188 -0.096904
18.62030 5.42118 4.00955 0.154067 0.045255 -0.108060
18.16737 4.43358 5.27135 0.118638 -0.281063 0.202626
-----------------------------------------------------------------------------------
total drift: -0.023710 -0.013686 0.005098
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -376.2853817420 eV
energy without entropy= -376.3118823585 energy(sigma->0) = -376.29421528
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.183
2 0.672 1.507 0.017 2.196
3 0.672 1.504 0.017 2.192
4 0.678 1.517 0.014 2.209
5 0.661 1.381 0.012 2.053
6 0.670 1.493 0.017 2.179
7 0.669 0.967 0.338 1.973
8 0.673 0.964 0.322 1.959
9 0.686 0.974 0.288 1.948
10 0.685 0.878 0.174 1.737
11 0.678 0.979 0.235 1.892
12 0.668 0.959 0.344 1.970
13 0.669 0.945 0.312 1.926
14 0.672 0.961 0.276 1.908
15 0.678 0.980 0.239 1.897
16 0.680 0.981 0.237 1.898
17 1.243 2.950 0.010 4.204
18 1.239 2.972 0.005 4.216
19 1.242 2.950 0.010 4.202
20 1.245 2.946 0.010 4.201
21 1.247 2.904 0.009 4.160
22 1.235 2.987 0.004 4.227
23 1.243 2.949 0.010 4.203
24 1.247 2.946 0.011 4.204
25 0.978 2.201 0.007 3.185
26 0.965 2.233 0.014 3.213
27 1.066 1.867 0.011 2.943
28 0.974 2.188 0.006 3.168
29 0.962 2.246 0.014 3.221
30 0.963 2.238 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.161
42 0.149 0.001 0.000 0.150
43 0.150 0.001 0.000 0.151
44 0.138 0.000 0.000 0.138
45 0.149 0.001 0.000 0.150
46 0.151 0.001 0.000 0.151
47 0.149 0.001 0.000 0.150
48 0.162 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.111 0.001 0.000 0.112
51 0.141 0.003 0.000 0.143
52 0.154 0.002 0.000 0.156
53 0.159 0.002 0.000 0.162
54 0.143 0.005 0.000 0.149
55 0.151 0.002 0.000 0.153
56 0.127 0.001 0.000 0.129
57 0.138 0.001 0.000 0.140
58 0.160 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
63 0.150 0.001 0.000 0.150
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.152
68 0.150 0.001 0.000 0.151
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.167
72 0.164 0.004 0.000 0.168
--------------------------------------------------
tot 33.05 55.17 3.00 91.22
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 668.580
User time (sec): 595.586
System time (sec): 72.993
Elapsed time (sec): 668.759
Maximum memory used (kb): 1290212.
Average memory used (kb): N/A
Minor page faults: 350167
Major page faults: 0
Voluntary context switches: 11527