iterations/neb0_image04_iter17_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:27:39
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 49 1.02 48 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76
29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 72 1.02 71 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.623- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.330 0.465- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.661 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.354800310 0.545421670 0.422453450
0.367402400 0.436447990 0.568891390
0.458992810 0.530220360 0.411889730
0.587185160 0.337280520 0.309426700
0.523264600 0.379197800 0.463116270
0.510326000 0.237564900 0.267933180
0.335734480 0.512374450 0.533475670
0.409955560 0.587717340 0.418206790
0.230490140 0.495981200 0.556138880
0.174835120 0.412988880 0.679455410
0.226449790 0.347269670 0.523606320
0.582461660 0.370686490 0.426456740
0.571213030 0.248204950 0.291548180
0.648748660 0.490628860 0.460107600
0.639657610 0.599405600 0.597538020
0.609331870 0.625391280 0.408056270
0.339030620 0.572627830 0.608742680
0.282842990 0.490342670 0.525518460
0.411637620 0.631965220 0.513400350
0.410312130 0.638623750 0.330441070
0.611122530 0.321692360 0.494466300
0.605018090 0.445829090 0.431404180
0.586491540 0.209514170 0.385784930
0.600908550 0.211261300 0.211605430
0.210859760 0.417285400 0.587582830
0.227678910 0.359582210 0.409980690
0.127306710 0.461287390 0.672312330
0.633222750 0.571712070 0.487144690
0.620426390 0.606103330 0.298442600
0.692542410 0.619269020 0.633931860
0.354363970 0.504997790 0.372407070
0.329857270 0.582552990 0.400430420
0.362793930 0.604823290 0.595673950
0.364069510 0.395442910 0.520409520
0.354729690 0.418383060 0.633393210
0.403112560 0.447427830 0.577164350
0.490830810 0.557687840 0.411243120
0.457573560 0.499507850 0.351033140
0.459889260 0.496144820 0.469352240
0.436882340 0.661314980 0.523601750
0.438704630 0.647272720 0.301715420
0.224742250 0.541680670 0.634112490
0.205007560 0.522601610 0.478422180
0.161967530 0.341287620 0.687611030
0.197884750 0.437357430 0.761340440
0.272380140 0.325619740 0.548521500
0.193313600 0.293877950 0.543947620
0.254105490 0.383669990 0.382110190
0.199205110 0.370361040 0.376042270
0.127139790 0.508905580 0.696012540
0.104655800 0.455360810 0.622505050
0.567751920 0.369027240 0.263479050
0.622508060 0.342400350 0.289834120
0.609486350 0.274585010 0.476955020
0.504247310 0.412069690 0.418419820
0.521942180 0.400906520 0.530516030
0.506387300 0.330371590 0.465484830
0.501010750 0.184447190 0.263283870
0.501057070 0.261702960 0.204559120
0.489897610 0.260430100 0.320685150
0.589210950 0.161180860 0.383519620
0.587716330 0.207174690 0.152894020
0.670773290 0.461910260 0.540736730
0.680463400 0.490282430 0.383418410
0.612214160 0.661499050 0.604114130
0.623370680 0.546428140 0.659181430
0.559566770 0.624623500 0.415757630
0.626318300 0.694251060 0.426161160
0.604055710 0.567695220 0.268446390
0.652043050 0.609679370 0.274228160
0.713873080 0.582013170 0.651664080
0.709477950 0.658291630 0.606639030
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)
0.35480031 0.54542167 0.42245345
0.36740240 0.43644799 0.56889139
0.45899281 0.53022036 0.41188973
0.58718516 0.33728052 0.30942670
0.52326460 0.37919780 0.46311627
0.51032600 0.23756490 0.26793318
0.33573448 0.51237445 0.53347567
0.40995556 0.58771734 0.41820679
0.23049014 0.49598120 0.55613888
0.17483512 0.41298888 0.67945541
0.22644979 0.34726967 0.52360632
0.58246166 0.37068649 0.42645674
0.57121303 0.24820495 0.29154818
0.64874866 0.49062886 0.46010760
0.63965761 0.59940560 0.59753802
0.60933187 0.62539128 0.40805627
0.33903062 0.57262783 0.60874268
0.28284299 0.49034267 0.52551846
0.41163762 0.63196522 0.51340035
0.41031213 0.63862375 0.33044107
0.61112253 0.32169236 0.49446630
0.60501809 0.44582909 0.43140418
0.58649154 0.20951417 0.38578493
0.60090855 0.21126130 0.21160543
0.21085976 0.41728540 0.58758283
0.22767891 0.35958221 0.40998069
0.12730671 0.46128739 0.67231233
0.63322275 0.57171207 0.48714469
0.62042639 0.60610333 0.29844260
0.69254241 0.61926902 0.63393186
0.35436397 0.50499779 0.37240707
0.32985727 0.58255299 0.40043042
0.36279393 0.60482329 0.59567395
0.36406951 0.39544291 0.52040952
0.35472969 0.41838306 0.63339321
0.40311256 0.44742783 0.57716435
0.49083081 0.55768784 0.41124312
0.45757356 0.49950785 0.35103314
0.45988926 0.49614482 0.46935224
0.43688234 0.66131498 0.52360175
0.43870463 0.64727272 0.30171542
0.22474225 0.54168067 0.63411249
0.20500756 0.52260161 0.47842218
0.16196753 0.34128762 0.68761103
0.19788475 0.43735743 0.76134044
0.27238014 0.32561974 0.54852150
0.19331360 0.29387795 0.54394762
0.25410549 0.38366999 0.38211019
0.19920511 0.37036104 0.37604227
0.12713979 0.50890558 0.69601254
0.10465580 0.45536081 0.62250505
0.56775192 0.36902724 0.26347905
0.62250806 0.34240035 0.28983412
0.60948635 0.27458501 0.47695502
0.50424731 0.41206969 0.41841982
0.52194218 0.40090652 0.53051603
0.50638730 0.33037159 0.46548483
0.50101075 0.18444719 0.26328387
0.50105707 0.26170296 0.20455912
0.48989761 0.26043010 0.32068515
0.58921095 0.16118086 0.38351962
0.58771633 0.20717469 0.15289402
0.67077329 0.46191026 0.54073673
0.68046340 0.49028243 0.38341841
0.61221416 0.66149905 0.60411413
0.62337068 0.54642814 0.65918143
0.55956677 0.62462350 0.41575763
0.62631830 0.69425106 0.42616116
0.60405571 0.56769522 0.26844639
0.65204305 0.60967937 0.27422816
0.71387308 0.58201317 0.65166408
0.70947795 0.65829163 0.60663903
position of ions in cartesian coordinates (Angst):
10.64400930 10.90843340 6.33680175
11.02207200 8.72895980 8.53337085
13.76978430 10.60440720 6.17834595
17.61555480 6.74561040 4.64140050
15.69793800 7.58395600 6.94674405
15.30978000 4.75129800 4.01899770
10.07203440 10.24748900 8.00213505
12.29866680 11.75434680 6.27310185
6.91470420 9.91962400 8.34208320
5.24505360 8.25977760 10.19183115
6.79349370 6.94539340 7.85409480
17.47384980 7.41372980 6.39685110
17.13639090 4.96409900 4.37322270
19.46245980 9.81257720 6.90161400
19.18972830 11.98811200 8.96307030
18.27995610 12.50782560 6.12084405
10.17091860 11.45255660 9.13114020
8.48528970 9.80685340 7.88277690
12.34912860 12.63930440 7.70100525
12.30936390 12.77247500 4.95661605
18.33367590 6.43384720 7.41699450
18.15054270 8.91658180 6.47106270
17.59474620 4.19028340 5.78677395
18.02725650 4.22522600 3.17408145
6.32579280 8.34570800 8.81374245
6.83036730 7.19164420 6.14971035
3.81920130 9.22574780 10.08468495
18.99668250 11.43424140 7.30717035
18.61279170 12.12206660 4.47663900
20.77627230 12.38538040 9.50897790
10.63091910 10.09995580 5.58610605
9.89571810 11.65105980 6.00645630
10.88381790 12.09646580 8.93510925
10.92208530 7.90885820 7.80614280
10.64189070 8.36766120 9.50089815
12.09337680 8.94855660 8.65746525
14.72492430 11.15375680 6.16864680
13.72720680 9.99015700 5.26549710
13.79667780 9.92289640 7.04028360
13.10647020 13.22629960 7.85402625
13.16113890 12.94545440 4.52573130
6.74226750 10.83361340 9.51168735
6.15022680 10.45203220 7.17633270
4.85902590 6.82575240 10.31416545
5.93654250 8.74714860 11.42010660
8.17140420 6.51239480 8.22782250
5.79940800 5.87755900 8.15921430
7.62316470 7.67339980 5.73165285
5.97615330 7.40722080 5.64063405
3.81419370 10.17811160 10.44018810
3.13967400 9.10721620 9.33757575
17.03255760 7.38054480 3.95218575
18.67524180 6.84800700 4.34751180
18.28459050 5.49170020 7.15432530
15.12741930 8.24139380 6.27629730
15.65826540 8.01813040 7.95774045
15.19161900 6.60743180 6.98227245
15.03032250 3.68894380 3.94925805
15.03171210 5.23405920 3.06838680
14.69692830 5.20860200 4.81027725
17.67632850 3.22361720 5.75279430
17.63148990 4.14349380 2.29341030
20.12319870 9.23820520 8.11105095
20.41390200 9.80564860 5.75127615
18.36642480 13.22998100 9.06171195
18.70112040 10.92856280 9.88772145
16.78700310 12.49247000 6.23636445
18.78954900 13.88502120 6.39241740
18.12167130 11.35390440 4.02669585
19.56129150 12.19358740 4.11342240
21.41619240 11.64026340 9.77496120
21.28433850 13.16583260 9.09958545
--------------------------------------------------------------------------------------------------------
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 1508445. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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 2378
Maximum index for augmentation-charges 4254 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1618944E+04 (-0.4228045E+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 = 14853.87554939
-Hartree energ DENC = -20371.90522785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75818636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01775909
eigenvalues EBANDS = -932.61678657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.94391444 eV
energy without entropy = 1618.96167353 energy(sigma->0) = 1618.94983414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320916E+04 (-0.1241957E+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 = 14853.87554939
-Hartree energ DENC = -20371.90522785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75818636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04755565
eigenvalues EBANDS = -2253.59844651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.02756924 eV
energy without entropy = 297.98001359 energy(sigma->0) = 298.01171736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521312E+03 (-0.6485533E+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 = 14853.87554939
-Hartree energ DENC = -20371.90522785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75818636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01950386
eigenvalues EBANDS = -2905.70164437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10368041 eV
energy without entropy = -354.12318427 energy(sigma->0) = -354.11018170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7915448E+02 (-0.7881365E+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 = 14853.87554939
-Hartree energ DENC = -20371.90522785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75818636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03024129
eigenvalues EBANDS = -2984.86686172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25816033 eV
energy without entropy = -433.28840162 energy(sigma->0) = -433.26824076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844744E+01 (-0.1842491E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2940482 magnetization
Broyden mixing:
rms(total) = 0.42662E+01 rms(broyden)= 0.42636E+01
rms(prec ) = 0.44264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -20371.90522785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75818636
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043087
eigenvalues EBANDS = -2986.71179509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10290413 eV
energy without entropy = -435.13333500 energy(sigma->0) = -435.11304775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4604009E+02 (-0.1504886E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3968519 magnetization
Broyden mixing:
rms(total) = 0.20842E+01 rms(broyden)= 0.20834E+01
rms(prec ) = 0.21220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -20798.64768615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11055005
PAW double counting = 10128.47053938 -9982.98577411
entropy T*S EENTRO = 0.04197524
eigenvalues EBANDS = -2534.16967268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06281327 eV
energy without entropy = -389.10478852 energy(sigma->0) = -389.07680502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3495578E+01 (-0.1250575E+01)
number of electron 184.0000004 magnetization
augmentation part 6.1009257 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -20938.56070182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31490752
PAW double counting = 15036.78153940 -14892.01652454
entropy T*S EENTRO = 0.04249060
eigenvalues EBANDS = -2398.24620131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56723515 eV
energy without entropy = -385.60972575 energy(sigma->0) = -385.58139868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1438062E+01 (-0.2384326E+00)
number of electron 184.0000003 magnetization
augmentation part 6.1989733 magnetization
Broyden mixing:
rms(total) = 0.42861E+00 rms(broyden)= 0.42856E+00
rms(prec ) = 0.44702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
2.2760 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21008.97002008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28977580
PAW double counting = 17261.47624556 -17116.92067387
entropy T*S EENTRO = 0.02688649
eigenvalues EBANDS = -2330.14864200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12917310 eV
energy without entropy = -384.15605959 energy(sigma->0) = -384.13813527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5699562E+00 (-0.6074529E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1684112 magnetization
Broyden mixing:
rms(total) = 0.99910E-01 rms(broyden)= 0.99812E-01
rms(prec ) = 0.11919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3892
2.2782 1.0252 1.0252 1.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21089.87283513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50293592
PAW double counting = 18945.74975384 -18801.50105243
entropy T*S EENTRO = 0.03698378
eigenvalues EBANDS = -2252.59225785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55921688 eV
energy without entropy = -383.59620066 energy(sigma->0) = -383.57154481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4533299E-01 (-0.2691693E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1554128 magnetization
Broyden mixing:
rms(total) = 0.10439E+00 rms(broyden)= 0.10415E+00
rms(prec ) = 0.12207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
2.2614 1.3203 1.0189 1.0189 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21110.70594385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06435119
PAW double counting = 19006.47603531 -18862.17838668
entropy T*S EENTRO = 0.04120758
eigenvalues EBANDS = -2232.32840242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51388389 eV
energy without entropy = -383.55509146 energy(sigma->0) = -383.52761975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1832456E-01 (-0.2194238E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1550818 magnetization
Broyden mixing:
rms(total) = 0.72550E-01 rms(broyden)= 0.72214E-01
rms(prec ) = 0.86694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
2.2587 1.3770 1.0536 1.0536 0.8829 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21116.60234581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17637473
PAW double counting = 19003.86933540 -18859.54439712
entropy T*S EENTRO = 0.04349114
eigenvalues EBANDS = -2226.55527265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49555932 eV
energy without entropy = -383.53905046 energy(sigma->0) = -383.51005637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1504312E-01 (-0.4014964E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1554464 magnetization
Broyden mixing:
rms(total) = 0.53099E-01 rms(broyden)= 0.53040E-01
rms(prec ) = 0.67218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
2.2937 2.2937 1.1157 1.1157 0.7702 0.6703 0.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21126.75344961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37436691
PAW double counting = 19007.73524717 -18863.37226765
entropy T*S EENTRO = 0.04233728
eigenvalues EBANDS = -2216.62400529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48051620 eV
energy without entropy = -383.52285348 energy(sigma->0) = -383.49462863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1309466E-01 (-0.1090589E-01)
number of electron 184.0000003 magnetization
augmentation part 6.1551512 magnetization
Broyden mixing:
rms(total) = 0.63357E-01 rms(broyden)= 0.63096E-01
rms(prec ) = 0.73057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.3837 2.3837 1.1226 1.1226 0.8658 0.8658 0.3357 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21146.27559659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71498873
PAW double counting = 18983.94438002 -18839.51387187
entropy T*S EENTRO = 0.04185863
eigenvalues EBANDS = -2197.49643545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46742154 eV
energy without entropy = -383.50928018 energy(sigma->0) = -383.48137442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5821742E-02 (-0.4254197E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1529623 magnetization
Broyden mixing:
rms(total) = 0.24178E-01 rms(broyden)= 0.23929E-01
rms(prec ) = 0.33881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.7160 2.7160 1.0333 1.0333 1.0099 1.0099 0.5762 0.4152 0.3251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21152.89638404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83952077
PAW double counting = 18985.55953970 -18841.12182190
entropy T*S EENTRO = 0.03975810
eigenvalues EBANDS = -2190.99946741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46159980 eV
energy without entropy = -383.50135790 energy(sigma->0) = -383.47485250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3111923E-02 (-0.6401182E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1510605 magnetization
Broyden mixing:
rms(total) = 0.17012E-01 rms(broyden)= 0.16969E-01
rms(prec ) = 0.24200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
3.1929 2.5044 1.1191 1.1191 1.1752 1.1752 1.0008 0.5131 0.4285 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21164.57891539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01903504
PAW double counting = 18964.56137898 -18820.10164814
entropy T*S EENTRO = 0.03984327
eigenvalues EBANDS = -2179.52166047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46471173 eV
energy without entropy = -383.50455500 energy(sigma->0) = -383.47799282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1143039E-01 (-0.4795059E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1494076 magnetization
Broyden mixing:
rms(total) = 0.11120E-01 rms(broyden)= 0.11113E-01
rms(prec ) = 0.16326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
3.7511 2.4912 1.6335 1.3289 1.0150 1.0150 1.0126 1.0003 0.5416 0.4225
0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21173.13159083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10790420
PAW double counting = 18952.24686980 -18807.78298364
entropy T*S EENTRO = 0.03928059
eigenvalues EBANDS = -2171.07287724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47614212 eV
energy without entropy = -383.51542271 energy(sigma->0) = -383.48923565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1311448E-01 (-0.3534033E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1492108 magnetization
Broyden mixing:
rms(total) = 0.87076E-02 rms(broyden)= 0.86846E-02
rms(prec ) = 0.11466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
4.7522 2.4933 2.3932 1.0547 1.0547 1.1733 1.1733 0.9495 0.9495 0.5251
0.4269 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21181.37775135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16563715
PAW double counting = 18934.11066981 -18789.64241785
entropy T*S EENTRO = 0.03954260
eigenvalues EBANDS = -2162.90219194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48925659 eV
energy without entropy = -383.52879919 energy(sigma->0) = -383.50243746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1032658E-01 (-0.2109395E-03)
number of electron 184.0000003 magnetization
augmentation part 6.1491533 magnetization
Broyden mixing:
rms(total) = 0.66303E-02 rms(broyden)= 0.66167E-02
rms(prec ) = 0.80005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
5.0025 2.4923 2.4923 1.1335 1.1335 1.1231 1.1231 1.0645 0.8638 0.8638
0.5189 0.4276 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21186.40700633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19147508
PAW double counting = 18930.22200770 -18785.75323880
entropy T*S EENTRO = 0.03920713
eigenvalues EBANDS = -2157.90928294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49958317 eV
energy without entropy = -383.53879031 energy(sigma->0) = -383.51265222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6862615E-02 (-0.4718670E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1491089 magnetization
Broyden mixing:
rms(total) = 0.50731E-02 rms(broyden)= 0.50713E-02
rms(prec ) = 0.61171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
5.5533 2.5610 2.5610 1.4556 1.4556 0.9690 0.9690 1.0784 1.0784 1.0989
0.8642 0.5227 0.4272 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21187.73329353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18821306
PAW double counting = 18934.85336937 -18790.38445154
entropy T*S EENTRO = 0.03914154
eigenvalues EBANDS = -2156.58667968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50644579 eV
energy without entropy = -383.54558733 energy(sigma->0) = -383.51949297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6331982E-02 (-0.3876030E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1490086 magnetization
Broyden mixing:
rms(total) = 0.23641E-02 rms(broyden)= 0.23567E-02
rms(prec ) = 0.31238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
6.6625 3.0401 2.2819 2.0717 1.2478 1.2478 1.0809 1.0809 0.9349 0.9349
0.9210 0.9210 0.5224 0.4272 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21189.07469527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18711932
PAW double counting = 18940.68460163 -18796.21446679
entropy T*S EENTRO = 0.03925714
eigenvalues EBANDS = -2155.25184878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51277777 eV
energy without entropy = -383.55203491 energy(sigma->0) = -383.52586348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4110245E-02 (-0.1859495E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1490305 magnetization
Broyden mixing:
rms(total) = 0.18645E-02 rms(broyden)= 0.18604E-02
rms(prec ) = 0.22980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
7.1953 3.4282 2.2533 2.2533 1.2772 1.2772 1.2113 1.2113 1.0018 1.0018
1.0467 1.0467 0.8886 0.5226 0.4272 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21189.80815070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18052409
PAW double counting = 18941.61320176 -18797.14191395
entropy T*S EENTRO = 0.03922744
eigenvalues EBANDS = -2154.51703165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51688801 eV
energy without entropy = -383.55611546 energy(sigma->0) = -383.52996383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3255248E-02 (-0.1996104E-04)
number of electron 184.0000003 magnetization
augmentation part 6.1489421 magnetization
Broyden mixing:
rms(total) = 0.11783E-02 rms(broyden)= 0.11774E-02
rms(prec ) = 0.14212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6781
7.6329 3.8339 2.3477 2.3477 1.4277 1.4277 0.9629 0.9629 1.0973 1.0973
1.1292 1.1292 0.9331 0.9331 0.5225 0.4272 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21190.08829291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17617440
PAW double counting = 18942.35076613 -18797.87941729
entropy T*S EENTRO = 0.03923509
eigenvalues EBANDS = -2154.23586367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52014326 eV
energy without entropy = -383.55937835 energy(sigma->0) = -383.53322163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1174371E-02 (-0.4982954E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1488740 magnetization
Broyden mixing:
rms(total) = 0.79343E-03 rms(broyden)= 0.79239E-03
rms(prec ) = 0.95678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
7.9924 4.2478 2.4520 2.4520 1.4316 1.4316 1.3347 1.3347 0.9869 0.9869
1.0793 1.0793 0.9564 0.9077 0.9077 0.5226 0.4272 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21190.15542432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17336991
PAW double counting = 18942.33911039 -18797.86777499
entropy T*S EENTRO = 0.03922784
eigenvalues EBANDS = -2154.16708146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52131763 eV
energy without entropy = -383.56054548 energy(sigma->0) = -383.53439358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6599559E-03 (-0.3158048E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1488978 magnetization
Broyden mixing:
rms(total) = 0.48856E-03 rms(broyden)= 0.48730E-03
rms(prec ) = 0.58705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7370
8.2321 4.6888 2.5597 2.5597 1.7637 1.3044 1.3044 1.2109 1.2109 0.9697
0.9697 1.0436 1.0436 0.9958 0.9958 0.8841 0.5226 0.4272 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21190.17457577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17210016
PAW double counting = 18942.53161760 -18798.06017317
entropy T*S EENTRO = 0.03924735
eigenvalues EBANDS = -2154.14744875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52197759 eV
energy without entropy = -383.56122494 energy(sigma->0) = -383.53506004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3199767E-03 (-0.9719115E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1489019 magnetization
Broyden mixing:
rms(total) = 0.35477E-03 rms(broyden)= 0.35437E-03
rms(prec ) = 0.42345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
8.5673 5.0971 2.8986 2.5452 1.8962 1.3728 1.3728 1.3614 1.3614 0.9933
0.9933 1.0473 1.0473 1.0422 1.0422 0.8992 0.8992 0.5226 0.4272 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21190.17359401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17160113
PAW double counting = 18942.21857673 -18797.74717495
entropy T*S EENTRO = 0.03924407
eigenvalues EBANDS = -2154.14820553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52229757 eV
energy without entropy = -383.56154164 energy(sigma->0) = -383.53537892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2078728E-03 (-0.1049182E-05)
number of electron 184.0000003 magnetization
augmentation part 6.1488932 magnetization
Broyden mixing:
rms(total) = 0.34912E-03 rms(broyden)= 0.34869E-03
rms(prec ) = 0.39659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7620
8.6336 5.3442 3.0216 2.5201 1.9519 1.2066 1.2066 1.4495 1.4495 1.0705
1.0705 0.9741 0.9741 1.0814 1.0814 0.3163 0.4272 0.5226 0.9281 0.9281
0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21190.18576776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17173031
PAW double counting = 18941.92799699 -18797.45663205
entropy T*S EENTRO = 0.03925009
eigenvalues EBANDS = -2154.13633800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52250544 eV
energy without entropy = -383.56175553 energy(sigma->0) = -383.53558880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5324011E-04 (-0.1950015E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1488883 magnetization
Broyden mixing:
rms(total) = 0.16959E-03 rms(broyden)= 0.16907E-03
rms(prec ) = 0.20345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7911
8.6733 5.5850 2.9939 2.4483 2.2429 1.3965 1.3965 1.3524 1.3524 1.3974
1.3974 1.0821 1.0821 0.9938 0.9938 0.3163 0.4272 0.5226 1.0236 0.9147
0.9147 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21190.18612736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17167640
PAW double counting = 18941.86269275 -18797.39135793
entropy T*S EENTRO = 0.03924116
eigenvalues EBANDS = -2154.13593870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52255868 eV
energy without entropy = -383.56179984 energy(sigma->0) = -383.53563907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.6357812E-04 (-0.3572982E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1488817 magnetization
Broyden mixing:
rms(total) = 0.23600E-03 rms(broyden)= 0.23572E-03
rms(prec ) = 0.25278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7977
8.7955 5.7136 3.4392 2.4355 2.4355 2.0783 1.3249 1.3249 1.1448 1.1448
1.2554 1.2554 1.0781 1.0781 0.9748 0.9748 0.3163 0.4272 0.5226 0.9458
0.9458 0.8678 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21190.18797509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17174953
PAW double counting = 18941.78506412 -18797.31378166
entropy T*S EENTRO = 0.03923860
eigenvalues EBANDS = -2154.13417275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52262226 eV
energy without entropy = -383.56186085 energy(sigma->0) = -383.53570179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2683744E-04 (-0.1432603E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1488848 magnetization
Broyden mixing:
rms(total) = 0.16356E-03 rms(broyden)= 0.16346E-03
rms(prec ) = 0.17539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7920
8.8154 5.9328 3.6001 2.5193 2.5193 2.0182 1.2010 1.2010 1.3684 1.3684
1.2689 1.2689 0.9856 0.9856 1.0519 1.0519 0.3163 0.4272 0.5226 1.0088
1.0088 0.9020 0.9020 0.7647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21190.18937395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17176724
PAW double counting = 18941.68687819 -18797.21557323
entropy T*S EENTRO = 0.03923418
eigenvalues EBANDS = -2154.13283652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52264909 eV
energy without entropy = -383.56188328 energy(sigma->0) = -383.53572716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7961193E-05 (-0.1154177E-06)
number of electron 184.0000003 magnetization
augmentation part 6.1488848 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.87554939
-Hartree energ DENC = -21190.18656642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17173489
PAW double counting = 18941.75616270 -18797.28487495
entropy T*S EENTRO = 0.03923368
eigenvalues EBANDS = -2154.13560194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52265706 eV
energy without entropy = -383.56189074 energy(sigma->0) = -383.53573495
--------------------------------------------------------------------------------------------------------
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 -57.6030 2 -57.5232 3 -57.9084 4 -57.7105 5 -57.6150
6 -58.0391 7 -93.1693 8 -93.4650 9 -93.2831 10 -92.9986
11 -92.9516 12 -93.2466 13 -93.6062 14 -93.2953 15 -93.0310
16 -93.1807 17 -79.4731 18 -79.9097 19 -80.4023 20 -80.1565
21 -79.5678 22 -79.9332 23 -80.5209 24 -80.2952 25 -72.1624
26 -72.3430 27 -72.4876 28 -72.1562 29 -72.6616 30 -72.3821
31 -41.7089 32 -41.6295 33 -43.5263 34 -41.3357 35 -41.2816
36 -41.3673 37 -41.7140 38 -41.7574 39 -41.6914 40 -44.7515
41 -44.5747 42 -40.0404 43 -39.9411 44 -40.0026 45 -39.9967
46 -39.9074 47 -39.9860 48 -43.0527 49 -43.0706 50 -43.1830
51 -43.1989 52 -41.8395 53 -41.7423 54 -43.6468 55 -41.4666
56 -41.4068 57 -41.4732 58 -41.8219 59 -41.8748 60 -41.8092
61 -44.8311 62 -44.7326 63 -40.0669 64 -40.0193 65 -40.1019
66 -40.0771 67 -40.1410 68 -40.1571 69 -43.3667 70 -43.3327
71 -43.1067 72 -43.1237
E-fermi : -5.3361 XC(G=0): -1.0402 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0800 2.00000
2 -24.9146 2.00000
3 -24.5152 2.00000
4 -24.4089 2.00000
5 -24.2714 2.00000
6 -24.2024 2.00000
7 -23.7447 2.00000
8 -23.6783 2.00000
9 -20.8444 2.00000
10 -20.6727 2.00000
11 -20.5436 2.00000
12 -20.4873 2.00000
13 -19.8024 2.00000
14 -19.7225 2.00000
15 -17.3390 2.00000
16 -17.2312 2.00000
17 -16.8518 2.00000
18 -16.7356 2.00000
19 -16.4425 2.00000
20 -16.3439 2.00000
21 -13.7539 2.00000
22 -13.7291 2.00000
23 -13.4721 2.00000
24 -13.3278 2.00000
25 -13.0246 2.00000
26 -12.9626 2.00000
27 -12.5519 2.00000
28 -12.4175 2.00000
29 -12.4087 2.00000
30 -12.3276 2.00000
31 -11.8343 2.00000
32 -11.7530 2.00000
33 -11.7428 2.00000
34 -11.5988 2.00000
35 -11.5216 2.00000
36 -11.4618 2.00000
37 -10.7310 2.00000
38 -10.6290 2.00000
39 -10.3284 2.00000
40 -10.2432 2.00000
41 -10.0553 2.00000
42 -9.9898 2.00000
43 -9.8906 2.00000
44 -9.8143 2.00000
45 -9.8080 2.00000
46 -9.7853 2.00000
47 -9.7177 2.00000
48 -9.6443 2.00000
49 -9.5495 2.00000
50 -9.5048 2.00000
51 -9.3794 2.00000
52 -9.3398 2.00000
53 -9.2675 2.00000
54 -9.1787 2.00000
55 -9.1663 2.00000
56 -9.1055 2.00000
57 -8.8504 2.00000
58 -8.8045 2.00000
59 -8.7600 2.00000
60 -8.7021 2.00000
61 -8.6423 2.00000
62 -8.4803 2.00000
63 -8.3269 2.00000
64 -8.2518 2.00000
65 -8.2306 2.00000
66 -8.1426 2.00000
67 -8.0363 2.00000
68 -8.0163 2.00000
69 -7.8632 2.00000
70 -7.7905 2.00000
71 -7.7432 2.00000
72 -7.5566 2.00000
73 -7.4901 2.00000
74 -7.4081 2.00000
75 -7.3312 2.00000
76 -7.2479 2.00000
77 -7.2054 2.00000
78 -7.1381 2.00000
79 -7.0758 2.00000
80 -7.0143 2.00000
81 -6.8827 2.00000
82 -6.8470 2.00000
83 -6.7263 2.00000
84 -6.6622 2.00000
85 -6.2712 2.00000
86 -6.2518 2.00000
87 -6.0491 2.00001
88 -6.0268 2.00001
89 -5.8343 2.00241
90 -5.5635 2.06823
91 -5.5203 2.02971
92 -5.4706 1.89964
93 -0.9443 -0.00000
94 -0.7253 -0.00000
95 -0.5567 -0.00000
96 -0.4640 -0.00000
97 -0.2890 -0.00000
98 -0.2778 -0.00000
99 -0.1171 -0.00000
100 -0.0430 -0.00000
101 0.0345 0.00000
102 0.1900 0.00000
103 0.2143 0.00000
104 0.2403 0.00000
105 0.2913 0.00000
106 0.3485 0.00000
107 0.4075 0.00000
108 0.4275 0.00000
109 0.4734 0.00000
110 0.4871 0.00000
111 0.5297 0.00000
112 0.5743 0.00000
113 0.6104 0.00000
114 0.6616 0.00000
115 0.7090 0.00000
116 0.7131 0.00000
117 0.7439 0.00000
118 0.7715 0.00000
119 0.8170 0.00000
120 0.8360 0.00000
121 0.8487 0.00000
122 0.8829 0.00000
123 0.9140 0.00000
124 0.9237 0.00000
125 0.9928 0.00000
126 1.0141 0.00000
127 1.0552 0.00000
128 1.0664 0.00000
129 1.0921 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
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.117 0.086 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -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 3060.25803 5548.14389 6245.46125 1028.67383 1063.95678 -903.04235
Hartree 5137.07469 7572.61481 8480.48271 801.43546 900.31344 -860.89789
E(xc) -724.08271 -723.60392 -724.11534 0.69667 0.40508 0.00984
Local -10178.24460-15083.02097-16730.49093 -1787.58901 -1951.18969 1776.47045
n-local -63.49021 -63.63119 -66.39706 0.30173 0.49837 1.11397
augment 10.06876 9.30393 11.91947 -2.14025 -0.59342 -0.49980
Kinetic 2734.43254 2716.67164 2758.97225 -41.58386 -13.26164 -13.01733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2207561 -10.7590705 -11.4049101 -0.2054378 0.1289155 0.1368823
in kB -1.9975157 -1.9153265 -2.0302987 -0.0365720 0.0229495 0.0243677
external PRESSURE = -1.9810470 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.194E+02 0.332E+02 0.659E+02 -.230E+02 -.386E+02 -.692E+02 0.354E+01 0.538E+01 0.325E+01 -.692E-04 -.679E-04 -.178E-04
-.892E+02 -.247E+02 0.533E+02 0.958E+02 0.253E+02 -.559E+02 -.666E+01 -.589E+00 0.262E+01 0.481E-04 -.566E-05 0.112E-04
-.782E+02 0.418E+02 -.378E+02 0.827E+02 -.471E+02 0.398E+02 -.449E+01 0.524E+01 -.199E+01 -.226E-03 0.161E-03 -.107E-03
-.672E+02 -.727E+02 0.138E+02 0.708E+02 0.783E+02 -.166E+02 -.357E+01 -.557E+01 0.280E+01 -.200E-03 -.235E-03 0.617E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.218E+02 0.926E+02 0.398E-12 0.142E-13 -.323E-12 0.429E+02 -.218E+02 -.925E+02 0.309E-02 0.158E-02 0.794E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64401 10.90843 6.33680 0.000982 0.005533 -0.002878
11.02207 8.72896 8.53337 0.000874 -0.004885 0.000347
13.76978 10.60441 6.17835 -0.012391 0.017508 -0.001795
17.61555 6.74561 4.64140 0.004881 -0.002105 -0.000673
15.69794 7.58396 6.94674 0.004437 -0.015610 0.004801
15.30978 4.75130 4.01900 -0.000383 -0.000023 0.002752
10.07203 10.24749 8.00214 -0.011224 -0.002875 0.000505
12.29867 11.75435 6.27310 -0.008426 0.007075 0.003536
6.91470 9.91962 8.34208 0.003870 -0.012600 -0.001515
5.24505 8.25978 10.19183 0.001934 0.004549 -0.001988
6.79349 6.94539 7.85409 -0.008187 0.000574 -0.001577
17.47385 7.41373 6.39685 -0.000726 -0.010764 0.007347
17.13639 4.96410 4.37322 0.004004 -0.003649 -0.002677
19.46246 9.81258 6.90161 0.007512 0.002659 0.005897
19.18973 11.98811 8.96307 0.096983 0.041660 0.035553
18.27996 12.50783 6.12084 -0.028751 0.008858 0.099913
10.17092 11.45256 9.13114 0.010950 0.008192 -0.000081
8.48529 9.80685 7.88278 0.003096 -0.001432 -0.000359
12.34913 12.63930 7.70101 -0.000037 0.010416 0.001300
12.30936 12.77248 4.95662 0.006431 0.026108 -0.008780
18.33368 6.43385 7.41699 0.021737 0.008118 -0.001598
18.15054 8.91658 6.47106 -0.000485 -0.000154 -0.000401
17.59475 4.19028 5.78677 0.000636 0.008542 -0.002010
18.02726 4.22523 3.17408 0.004259 0.007961 0.008923
6.32579 8.34571 8.81374 -0.001610 0.002941 -0.001834
6.83037 7.19164 6.14971 0.007080 -0.004817 -0.000577
3.81920 9.22575 10.08468 0.003337 0.002690 0.008242
18.99668 11.43424 7.30717 -0.022606 0.002007 -0.060092
18.61279 12.12207 4.47664 0.055823 -0.018445 -0.042063
20.77627 12.38538 9.50898 -0.072712 -0.015647 0.006323
10.63092 10.09996 5.58611 0.002931 0.000731 -0.000610
9.89572 11.65106 6.00646 -0.009554 -0.002195 -0.000114
10.88382 12.09647 8.93511 -0.010139 -0.010910 0.001223
10.92209 7.90886 7.80614 -0.000308 -0.002938 0.000234
10.64189 8.36766 9.50090 0.000584 0.000160 0.000915
12.09338 8.94856 8.65747 0.002277 -0.000027 -0.000106
14.72492 11.15376 6.16865 -0.001016 0.016265 -0.001904
13.72721 9.99016 5.26550 -0.011164 0.008994 -0.006298
13.79668 9.92290 7.04028 -0.020224 0.015137 0.007983
13.10647 13.22630 7.85403 -0.006477 0.002400 -0.000580
13.16114 12.94545 4.52573 -0.018134 0.001453 0.008470
6.74227 10.83361 9.51169 0.001365 0.000268 -0.001821
6.15023 10.45203 7.17633 0.001128 0.000394 -0.003253
4.85903 6.82575 10.31417 0.002400 -0.002728 0.004531
5.93654 8.74715 11.42011 0.001133 0.003262 -0.001520
8.17140 6.51239 8.22782 0.001289 -0.002774 -0.002256
5.79941 5.87756 8.15921 -0.000264 -0.000940 0.000448
7.62316 7.67340 5.73165 -0.006556 -0.003667 0.003320
5.97615 7.40722 5.64063 -0.004274 0.001714 -0.001452
3.81419 10.17811 10.44019 0.002000 -0.003728 -0.003414
3.13967 9.10722 9.33758 -0.000481 -0.000932 -0.000638
17.03256 7.38054 3.95219 0.001833 0.002859 0.002717
18.67524 6.84801 4.34751 0.004974 0.000233 -0.005015
18.28459 5.49170 7.15433 0.007387 -0.019658 -0.000863
15.12742 8.24139 6.27630 0.013098 -0.020260 -0.012353
15.65827 8.01813 7.95774 0.004720 -0.014210 -0.004801
15.19162 6.60743 6.98227 0.015477 -0.015808 0.007799
15.03032 3.68894 3.94926 0.005910 -0.001604 0.003350
15.03171 5.23406 3.06839 -0.002463 -0.000087 0.002542
14.69693 5.20860 4.81028 -0.000565 -0.001586 0.004914
17.67633 3.22362 5.75279 0.007473 -0.003386 -0.003637
17.63149 4.14349 2.29341 -0.005585 0.002015 -0.009627
20.12320 9.23821 8.11105 0.000835 -0.002166 0.000033
20.41390 9.80565 5.75128 -0.005659 0.000671 0.000497
18.36642 13.22998 9.06171 -0.012111 0.007278 -0.009488
18.70112 10.92856 9.88772 -0.011155 -0.019704 0.002924
16.78700 12.49247 6.23636 0.011166 0.005355 -0.005766
18.78955 13.88502 6.39242 -0.001944 -0.011357 -0.015182
18.12167 11.35390 4.02670 -0.029735 -0.016380 -0.019365
19.56129 12.19359 4.11342 -0.013414 0.001411 0.007216
21.41619 11.64026 9.77496 0.001438 0.007455 -0.004233
21.28434 13.16583 9.09959 0.010515 0.006602 0.000639
-----------------------------------------------------------------------------------
total drift: -0.013410 -0.035200 0.025239
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5226570559 eV
energy without entropy= -383.5618907362 energy(sigma->0) = -383.53573495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.506 0.017 2.195
4 0.672 1.492 0.013 2.177
5 0.672 1.507 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.960 0.317 1.950
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.239 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.236 0.014 3.213
30 0.963 2.236 0.014 3.213
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 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508445. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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): 305.654
User time (sec): 301.075
System time (sec): 4.579
Elapsed time (sec): 305.778
Maximum memory used (kb): 2840216.
Average memory used (kb): N/A
Minor page faults: 230603
Major page faults: 0
Voluntary context switches: 3689