iterations/neb0_image02_iter9_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:44:34
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 49 1.02 48 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.73 15 1.75 16 1.76
29 0.624 0.597 0.299- 69 1.02 70 1.02 16 1.72
30 0.696 0.610 0.634- 72 1.01 71 1.01 15 1.73
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.376- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.197 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.01
72 0.713 0.649 0.607- 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)
0.351093600 0.555079880 0.421925680
0.363702010 0.446098530 0.568355090
0.455414230 0.539613820 0.411439530
0.590854510 0.327594720 0.309983110
0.526827260 0.369861030 0.463591660
0.514016380 0.227868750 0.268425920
0.332031870 0.522069590 0.532973540
0.406323550 0.597215020 0.417706380
0.226814200 0.505660260 0.555605670
0.171131700 0.422680180 0.678922320
0.222783030 0.356949060 0.523004770
0.586088520 0.361112190 0.426949680
0.574915390 0.238560520 0.292035480
0.652449680 0.481025310 0.460616420
0.643312120 0.589683860 0.597943410
0.613009060 0.615744140 0.408516840
0.335327750 0.582312880 0.608217880
0.279071670 0.500047770 0.525006140
0.407944010 0.641622810 0.512784520
0.406657910 0.648120590 0.329934400
0.614707820 0.312040140 0.495019030
0.608718230 0.436102790 0.431971670
0.590166670 0.199855290 0.386317570
0.604637990 0.201563370 0.212149920
0.207176940 0.426969110 0.587050160
0.223987590 0.369301480 0.409435680
0.123603540 0.470969890 0.671753230
0.636977640 0.562060100 0.487771590
0.624055540 0.596642500 0.299006760
0.696339710 0.609556430 0.634326390
0.350659310 0.514659130 0.371873750
0.326173680 0.592227980 0.399890660
0.359107170 0.614497160 0.595145660
0.360377470 0.405103190 0.519852540
0.351030650 0.428041680 0.632857570
0.399421800 0.457091210 0.576634990
0.487206260 0.567261050 0.410663800
0.453993940 0.509015890 0.350459580
0.456386180 0.505436510 0.468872640
0.433193720 0.670954600 0.523084990
0.435015080 0.656891160 0.301127530
0.221040860 0.551352260 0.633602220
0.201307970 0.532264500 0.477898890
0.158260500 0.350957110 0.687048130
0.194181780 0.446999450 0.760798060
0.268690430 0.335289970 0.547997590
0.189646000 0.303575090 0.543392290
0.250416910 0.393334740 0.381553590
0.195516030 0.380016240 0.375503730
0.123441450 0.518569540 0.695492670
0.100957230 0.465024490 0.621961190
0.571438560 0.359356610 0.264021310
0.626188290 0.332722920 0.290392960
0.613161450 0.264935580 0.477484920
0.507704950 0.402834390 0.419018610
0.525601700 0.391326490 0.531116730
0.510037260 0.320959390 0.465942740
0.504684740 0.174764580 0.263792690
0.504756350 0.252044610 0.205077040
0.493593360 0.250770280 0.321170550
0.592884070 0.151511250 0.384071590
0.591421250 0.197497580 0.153467120
0.674476350 0.452224950 0.541312650
0.684161130 0.480608980 0.383996640
0.615922860 0.651861740 0.604745120
0.627073930 0.536765380 0.659850280
0.563284810 0.614918370 0.416335940
0.630027850 0.684586020 0.426779120
0.607750250 0.557938260 0.268986850
0.655838460 0.600016080 0.274692110
0.717531880 0.572407460 0.652176970
0.713127960 0.648530410 0.607201860
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)
0.35109360 0.55507988 0.42192568
0.36370201 0.44609853 0.56835509
0.45541423 0.53961382 0.41143953
0.59085451 0.32759472 0.30998311
0.52682726 0.36986103 0.46359166
0.51401638 0.22786875 0.26842592
0.33203187 0.52206959 0.53297354
0.40632355 0.59721502 0.41770638
0.22681420 0.50566026 0.55560567
0.17113170 0.42268018 0.67892232
0.22278303 0.35694906 0.52300477
0.58608852 0.36111219 0.42694968
0.57491539 0.23856052 0.29203548
0.65244968 0.48102531 0.46061642
0.64331212 0.58968386 0.59794341
0.61300906 0.61574414 0.40851684
0.33532775 0.58231288 0.60821788
0.27907167 0.50004777 0.52500614
0.40794401 0.64162281 0.51278452
0.40665791 0.64812059 0.32993440
0.61470782 0.31204014 0.49501903
0.60871823 0.43610279 0.43197167
0.59016667 0.19985529 0.38631757
0.60463799 0.20156337 0.21214992
0.20717694 0.42696911 0.58705016
0.22398759 0.36930148 0.40943568
0.12360354 0.47096989 0.67175323
0.63697764 0.56206010 0.48777159
0.62405554 0.59664250 0.29900676
0.69633971 0.60955643 0.63432639
0.35065931 0.51465913 0.37187375
0.32617368 0.59222798 0.39989066
0.35910717 0.61449716 0.59514566
0.36037747 0.40510319 0.51985254
0.35103065 0.42804168 0.63285757
0.39942180 0.45709121 0.57663499
0.48720626 0.56726105 0.41066380
0.45399394 0.50901589 0.35045958
0.45638618 0.50543651 0.46887264
0.43319372 0.67095460 0.52308499
0.43501508 0.65689116 0.30112753
0.22104086 0.55135226 0.63360222
0.20130797 0.53226450 0.47789889
0.15826050 0.35095711 0.68704813
0.19418178 0.44699945 0.76079806
0.26869043 0.33528997 0.54799759
0.18964600 0.30357509 0.54339229
0.25041691 0.39333474 0.38155359
0.19551603 0.38001624 0.37550373
0.12344145 0.51856954 0.69549267
0.10095723 0.46502449 0.62196119
0.57143856 0.35935661 0.26402131
0.62618829 0.33272292 0.29039296
0.61316145 0.26493558 0.47748492
0.50770495 0.40283439 0.41901861
0.52560170 0.39132649 0.53111673
0.51003726 0.32095939 0.46594274
0.50468474 0.17476458 0.26379269
0.50475635 0.25204461 0.20507704
0.49359336 0.25077028 0.32117055
0.59288407 0.15151125 0.38407159
0.59142125 0.19749758 0.15346712
0.67447635 0.45222495 0.54131265
0.68416113 0.48060898 0.38399664
0.61592286 0.65186174 0.60474512
0.62707393 0.53676538 0.65985028
0.56328481 0.61491837 0.41633594
0.63002785 0.68458602 0.42677912
0.60775025 0.55793826 0.26898685
0.65583846 0.60001608 0.27469211
0.71753188 0.57240746 0.65217697
0.71312796 0.64853041 0.60720186
position of ions in cartesian coordinates (Angst):
10.53280800 11.10159760 6.32888520
10.91106030 8.92197060 8.52532635
13.66242690 10.79227640 6.17159295
17.72563530 6.55189440 4.64974665
15.80481780 7.39722060 6.95387490
15.42049140 4.55737500 4.02638880
9.96095610 10.44139180 7.99460310
12.18970650 11.94430040 6.26559570
6.80442600 10.11320520 8.33408505
5.13395100 8.45360360 10.18383480
6.68349090 7.13898120 7.84507155
17.58265560 7.22224380 6.40424520
17.24746170 4.77121040 4.38053220
19.57349040 9.62050620 6.90924630
19.29936360 11.79367720 8.96915115
18.39027180 12.31488280 6.12775260
10.05983250 11.64625760 9.12326820
8.37215010 10.00095540 7.87509210
12.23832030 12.83245620 7.69176780
12.19973730 12.96241180 4.94901600
18.44123460 6.24080280 7.42528545
18.26154690 8.72205580 6.47957505
17.70500010 3.99710580 5.79476355
18.13913970 4.03126740 3.18224880
6.21530820 8.53938220 8.80575240
6.71962770 7.38602960 6.14153520
3.70810620 9.41939780 10.07629845
19.10932920 11.24120200 7.31657385
18.72166620 11.93285000 4.48510140
20.89019130 12.19112860 9.51489585
10.51977930 10.29318260 5.57810625
9.78521040 11.84455960 5.99835990
10.77321510 12.28994320 8.92718490
10.81132410 8.10206380 7.79778810
10.53091950 8.56083360 9.49286355
11.98265400 9.14182420 8.64952485
14.61618780 11.34522100 6.15995700
13.61981820 10.18031780 5.25689370
13.69158540 10.10873020 7.03308960
12.99581160 13.41909200 7.84627485
13.05045240 13.13782320 4.51691295
6.63122580 11.02704520 9.50403330
6.03923910 10.64529000 7.16848335
4.74781500 7.01914220 10.30572195
5.82545340 8.93998900 11.41197090
8.06071290 6.70579940 8.21996385
5.68938000 6.07150180 8.15088435
7.51250730 7.86669480 5.72330385
5.86548090 7.60032480 5.63255595
3.70324350 10.37139080 10.43239005
3.02871690 9.30048980 9.32941785
17.14315680 7.18713220 3.96031965
18.78564870 6.65445840 4.35589440
18.39484350 5.29871160 7.16227380
15.23114850 8.05668780 6.28527915
15.76805100 7.82652980 7.96675095
15.30111780 6.41918780 6.98914110
15.14054220 3.49529160 3.95689035
15.14269050 5.04089220 3.07615560
14.80780080 5.01540560 4.81755825
17.78652210 3.03022500 5.76107385
17.74263750 3.94995160 2.30200680
20.23429050 9.04449900 8.11968975
20.52483390 9.61217960 5.75994960
18.47768580 13.03723480 9.07117680
18.81221790 10.73530760 9.89775420
16.89854430 12.29836740 6.24503910
18.90083550 13.69172040 6.40168680
18.23250750 11.15876520 4.03480275
19.67515380 12.00032160 4.12038165
21.52595640 11.44814920 9.78265455
21.39383880 12.97060820 9.10802790
--------------------------------------------------------------------------------------------------------
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 1508478. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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 2405
Maximum index for augmentation-charges 4249 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1617897E+04 (-0.4227190E+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 = 14450.91679493
-Hartree energ DENC = -19969.44849497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63744151
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02972502
eigenvalues EBANDS = -933.02903019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.89693844 eV
energy without entropy = 1617.92666347 energy(sigma->0) = 1617.90684679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321067E+04 (-0.1243762E+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 = 14450.91679493
-Hartree energ DENC = -19969.44849497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63744151
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04657433
eigenvalues EBANDS = -2254.17205786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.83021012 eV
energy without entropy = 296.78363579 energy(sigma->0) = 296.81468534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6548168E+03 (-0.6510992E+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 = 14450.91679493
-Hartree energ DENC = -19969.44849497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63744151
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01942852
eigenvalues EBANDS = -2908.96166380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.98654163 eV
energy without entropy = -358.00597014 energy(sigma->0) = -357.99301780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7549064E+02 (-0.7517710E+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 = 14450.91679493
-Hartree energ DENC = -19969.44849497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63744151
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03025122
eigenvalues EBANDS = -2984.46312206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47717718 eV
energy without entropy = -433.50742840 energy(sigma->0) = -433.48726092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712038E+01 (-0.1709323E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2937101 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -19969.44849497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63744151
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049823
eigenvalues EBANDS = -2986.17540694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18921506 eV
energy without entropy = -435.21971329 energy(sigma->0) = -435.19938114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606665E+02 (-0.1503494E+02)
number of electron 183.9999977 magnetization
augmentation part 6.3963982 magnetization
Broyden mixing:
rms(total) = 0.20837E+01 rms(broyden)= 0.20829E+01
rms(prec ) = 0.21216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20396.16970317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98315932
PAW double counting = 10127.52322767 -9982.03941489
entropy T*S EENTRO = 0.04060002
eigenvalues EBANDS = -2533.61893091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12256145 eV
energy without entropy = -389.16316147 energy(sigma->0) = -389.13609479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3517987E+01 (-0.1243092E+01)
number of electron 183.9999976 magnetization
augmentation part 6.1016425 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20536.20957037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20362366
PAW double counting = 15036.81716741 -14892.05223776
entropy T*S EENTRO = 0.04010957
eigenvalues EBANDS = -2397.56216711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60457407 eV
energy without entropy = -385.64468364 energy(sigma->0) = -385.61794393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1445487E+01 (-0.2136083E+00)
number of electron 183.9999975 magnetization
augmentation part 6.1976845 magnetization
Broyden mixing:
rms(total) = 0.42904E+00 rms(broyden)= 0.42897E+00
rms(prec ) = 0.44837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.2714 1.0760 1.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20607.22646191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20719411
PAW double counting = 17257.93613598 -17113.38142763
entropy T*S EENTRO = 0.02683808
eigenvalues EBANDS = -2328.87986638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15908723 eV
energy without entropy = -384.18592531 energy(sigma->0) = -384.16803325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5642070E+00 (-0.1065066E+00)
number of electron 183.9999975 magnetization
augmentation part 6.1682452 magnetization
Broyden mixing:
rms(total) = 0.10195E+00 rms(broyden)= 0.10183E+00
rms(prec ) = 0.12083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
2.3100 1.0923 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20687.33309423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40251992
PAW double counting = 18926.22889064 -18781.97547021
entropy T*S EENTRO = 0.01580858
eigenvalues EBANDS = -2252.09203547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59488024 eV
energy without entropy = -383.61068882 energy(sigma->0) = -383.60014977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5514146E-01 (-0.1039969E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1561828 magnetization
Broyden mixing:
rms(total) = 0.79251E-01 rms(broyden)= 0.79215E-01
rms(prec ) = 0.95107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
2.2439 1.3517 0.9027 1.0648 1.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20705.69421396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94963828
PAW double counting = 19012.47566523 -18868.18942874
entropy T*S EENTRO = 0.02621743
eigenvalues EBANDS = -2234.26611754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53973878 eV
energy without entropy = -383.56595621 energy(sigma->0) = -383.54847793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.3423088E-01 (-0.8614662E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1581181 magnetization
Broyden mixing:
rms(total) = 0.58598E-01 rms(broyden)= 0.58509E-01
rms(prec ) = 0.73025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.2382 1.4382 1.1350 1.1350 0.8925 0.6863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20720.78717685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20621246
PAW double counting = 18988.69442681 -18844.33213930
entropy T*S EENTRO = 0.04126499
eigenvalues EBANDS = -2219.48659655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50550791 eV
energy without entropy = -383.54677290 energy(sigma->0) = -383.51926291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1035614E-01 (-0.5065264E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1548384 magnetization
Broyden mixing:
rms(total) = 0.56237E-01 rms(broyden)= 0.56076E-01
rms(prec ) = 0.68724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
2.1815 2.1815 1.0703 1.0703 0.8834 0.8834 0.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20730.23733568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40912625
PAW double counting = 18994.80431955 -18850.42007957
entropy T*S EENTRO = 0.03779252
eigenvalues EBANDS = -2210.24747537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49515177 eV
energy without entropy = -383.53294429 energy(sigma->0) = -383.50774928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.9164292E-02 (-0.4473626E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1535597 magnetization
Broyden mixing:
rms(total) = 0.32736E-01 rms(broyden)= 0.32528E-01
rms(prec ) = 0.44701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
2.5951 2.5951 1.1302 1.1302 0.9997 0.8147 0.8147 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20742.24977586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62679084
PAW double counting = 18983.49977722 -18839.08021011
entropy T*S EENTRO = 0.04095825
eigenvalues EBANDS = -2198.48202835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48598748 eV
energy without entropy = -383.52694573 energy(sigma->0) = -383.49964023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.6962209E-03 (-0.5042106E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1511831 magnetization
Broyden mixing:
rms(total) = 0.55900E-01 rms(broyden)= 0.55698E-01
rms(prec ) = 0.64010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
2.8765 2.5830 1.1350 1.1350 1.0054 0.9704 0.9704 0.4422 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20757.70672227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88844882
PAW double counting = 18975.75791194 -18831.30382342
entropy T*S EENTRO = 0.03768384
eigenvalues EBANDS = -2183.31729070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48529126 eV
energy without entropy = -383.52297510 energy(sigma->0) = -383.49785254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3720320E-03 (-0.2325451E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1501295 magnetization
Broyden mixing:
rms(total) = 0.18513E-01 rms(broyden)= 0.18250E-01
rms(prec ) = 0.24725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
3.3148 2.5435 1.2108 1.2108 0.9608 0.9608 0.8779 0.8779 0.5409 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20764.15274227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97404777
PAW double counting = 18964.74512561 -18820.28287157
entropy T*S EENTRO = 0.03939987
eigenvalues EBANDS = -2176.96637916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48491923 eV
energy without entropy = -383.52431909 energy(sigma->0) = -383.49805251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1195949E-01 (-0.1243243E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1488087 magnetization
Broyden mixing:
rms(total) = 0.18748E-01 rms(broyden)= 0.18669E-01
rms(prec ) = 0.22508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
3.4310 2.4960 1.2340 1.2340 0.9762 0.9762 1.0710 0.9268 0.6164 0.6164
0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20772.51595638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05144357
PAW double counting = 18943.47688499 -18799.00712926
entropy T*S EENTRO = 0.03952119
eigenvalues EBANDS = -2168.70014335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49687871 eV
energy without entropy = -383.53639990 energy(sigma->0) = -383.51005244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6440981E-02 (-0.3032210E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1482938 magnetization
Broyden mixing:
rms(total) = 0.10166E-01 rms(broyden)= 0.10121E-01
rms(prec ) = 0.13754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
3.9752 2.4352 1.8220 1.0835 1.0835 1.1341 1.1341 0.9253 0.7087 0.6149
0.6149 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20775.56143152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07658107
PAW double counting = 18941.11134262 -18796.64213859
entropy T*S EENTRO = 0.03840235
eigenvalues EBANDS = -2165.68457615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50331970 eV
energy without entropy = -383.54172204 energy(sigma->0) = -383.51612048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1201054E-01 (-0.1901511E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1486976 magnetization
Broyden mixing:
rms(total) = 0.12054E-01 rms(broyden)= 0.12037E-01
rms(prec ) = 0.14422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
5.2140 2.6391 2.2867 1.0037 1.0037 1.1567 1.1567 0.9567 0.9567 0.9250
0.5768 0.5768 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20781.44896256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10738183
PAW double counting = 18934.17506653 -18789.70133837
entropy T*S EENTRO = 0.03813934
eigenvalues EBANDS = -2159.84411754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51533024 eV
energy without entropy = -383.55346957 energy(sigma->0) = -383.52804335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8068350E-02 (-0.1045173E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1487702 magnetization
Broyden mixing:
rms(total) = 0.56024E-02 rms(broyden)= 0.55864E-02
rms(prec ) = 0.68409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
5.8379 2.7205 2.3681 1.0864 1.0864 1.2198 1.1351 1.1351 0.9797 0.9797
0.6521 0.6041 0.6041 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20785.13670182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11956771
PAW double counting = 18927.84349398 -18783.36754863
entropy T*S EENTRO = 0.03858130
eigenvalues EBANDS = -2156.17929164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52339859 eV
energy without entropy = -383.56197988 energy(sigma->0) = -383.53625902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.6060242E-02 (-0.5677586E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1485750 magnetization
Broyden mixing:
rms(total) = 0.50923E-02 rms(broyden)= 0.50574E-02
rms(prec ) = 0.58779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
6.0865 2.8875 2.4452 1.0826 1.0826 1.2114 1.2114 1.1193 1.0602 1.0602
0.8176 0.8176 0.5948 0.5948 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20786.28643950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11874140
PAW double counting = 18930.97248115 -18786.49712157
entropy T*S EENTRO = 0.03907286
eigenvalues EBANDS = -2155.03469368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52945883 eV
energy without entropy = -383.56853169 energy(sigma->0) = -383.54248311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.4548262E-02 (-0.3034722E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1484911 magnetization
Broyden mixing:
rms(total) = 0.22851E-02 rms(broyden)= 0.22796E-02
rms(prec ) = 0.28996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
6.5219 3.0659 2.4051 1.5273 1.3282 1.3282 1.0378 1.0378 1.0310 1.0310
0.8537 0.8537 0.7903 0.5976 0.5976 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20786.79273312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11310945
PAW double counting = 18935.73998629 -18791.26537900
entropy T*S EENTRO = 0.03882329
eigenvalues EBANDS = -2154.52631452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53400709 eV
energy without entropy = -383.57283038 energy(sigma->0) = -383.54694819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3866165E-02 (-0.2038227E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1484883 magnetization
Broyden mixing:
rms(total) = 0.14652E-02 rms(broyden)= 0.14621E-02
rms(prec ) = 0.18581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6085
7.3324 3.6791 2.3945 2.3945 0.9885 0.9885 1.1827 1.1827 1.0570 1.0570
0.9603 0.9603 0.9353 0.7188 0.5959 0.5959 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20787.25713156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10640050
PAW double counting = 18938.06879324 -18793.59361494
entropy T*S EENTRO = 0.03881947
eigenvalues EBANDS = -2154.05964049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53787325 eV
energy without entropy = -383.57669272 energy(sigma->0) = -383.55081308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2529231E-02 (-0.1521656E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1484040 magnetization
Broyden mixing:
rms(total) = 0.15219E-02 rms(broyden)= 0.15207E-02
rms(prec ) = 0.17286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
7.6680 3.9408 2.4583 2.4583 1.4013 1.4013 0.9940 0.9940 0.9912 0.9912
1.1207 1.0206 1.0206 0.7593 0.7593 0.5984 0.5984 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20787.55907617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10264331
PAW double counting = 18939.43563076 -18794.96034080
entropy T*S EENTRO = 0.03886134
eigenvalues EBANDS = -2153.75662145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54040249 eV
energy without entropy = -383.57926383 energy(sigma->0) = -383.55335627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1004881E-02 (-0.4885311E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1483404 magnetization
Broyden mixing:
rms(total) = 0.72124E-03 rms(broyden)= 0.71949E-03
rms(prec ) = 0.88145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
8.1880 4.5243 2.5218 2.5218 1.5093 1.5093 0.9816 0.9816 1.0007 1.0007
1.0734 1.0734 0.9989 0.9989 0.7935 0.7935 0.5974 0.5974 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20787.63309603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10146253
PAW double counting = 18938.16806786 -18793.69269658
entropy T*S EENTRO = 0.03886603
eigenvalues EBANDS = -2153.68251170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54140737 eV
energy without entropy = -383.58027340 energy(sigma->0) = -383.55436271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5159150E-03 (-0.1786776E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1483359 magnetization
Broyden mixing:
rms(total) = 0.41023E-03 rms(broyden)= 0.40876E-03
rms(prec ) = 0.51100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
8.3581 4.8341 2.5811 2.5811 1.7935 1.7935 0.9890 0.9890 1.1540 1.1540
1.1637 0.9823 0.9823 0.9402 0.9402 0.7841 0.7841 0.5976 0.5976 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20787.66413099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10056611
PAW double counting = 18937.94431955 -18793.46898060
entropy T*S EENTRO = 0.03884838
eigenvalues EBANDS = -2153.65104625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54192328 eV
energy without entropy = -383.58077166 energy(sigma->0) = -383.55487274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2781685E-03 (-0.9823197E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1483460 magnetization
Broyden mixing:
rms(total) = 0.42496E-03 rms(broyden)= 0.42183E-03
rms(prec ) = 0.49372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7368
8.5470 5.1961 2.6543 2.6543 2.0069 2.0069 0.9869 0.9869 1.2070 1.0727
1.0727 0.9871 0.9871 1.0802 1.0802 0.8338 0.7987 0.7987 0.5975 0.5975
0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20787.66032288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10011746
PAW double counting = 18937.64280422 -18793.16739972
entropy T*S EENTRO = 0.03880060
eigenvalues EBANDS = -2153.65470164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54220145 eV
energy without entropy = -383.58100205 energy(sigma->0) = -383.55513498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1341228E-03 (-0.5408355E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1483510 magnetization
Broyden mixing:
rms(total) = 0.26746E-03 rms(broyden)= 0.26737E-03
rms(prec ) = 0.31144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7565
8.6254 5.4310 2.7052 2.7052 2.1190 2.1190 0.9930 0.9930 1.2413 1.2413
1.2942 1.2942 0.9711 0.9711 0.9641 0.9318 0.9318 0.7971 0.7971 0.5975
0.5975 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20787.65783005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09998996
PAW double counting = 18937.47814032 -18793.00270467
entropy T*S EENTRO = 0.03881087
eigenvalues EBANDS = -2153.65724252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54233557 eV
energy without entropy = -383.58114644 energy(sigma->0) = -383.55527253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.7043124E-04 (-0.2529441E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1483554 magnetization
Broyden mixing:
rms(total) = 0.98305E-04 rms(broyden)= 0.96809E-04
rms(prec ) = 0.12377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7930
8.7712 5.9159 3.5973 2.5566 2.3865 1.8191 1.5686 0.9931 0.9931 1.1639
1.1639 1.1550 1.1550 1.1514 0.9673 0.9673 0.9070 0.9070 0.7920 0.7920
0.5975 0.5975 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20787.66027905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09998798
PAW double counting = 18937.41432575 -18792.93892002
entropy T*S EENTRO = 0.03882653
eigenvalues EBANDS = -2153.65484772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54240600 eV
energy without entropy = -383.58123253 energy(sigma->0) = -383.55534818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3587771E-04 (-0.1925941E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1483511 magnetization
Broyden mixing:
rms(total) = 0.13444E-03 rms(broyden)= 0.13424E-03
rms(prec ) = 0.14840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7719
8.7633 5.9970 3.6249 2.4424 2.4424 1.9108 1.2889 1.2889 0.9948 0.9948
1.2866 1.2866 0.3211 0.9691 0.9691 1.1788 1.1540 0.5975 0.5975 0.9486
0.9486 0.9247 0.7981 0.7981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20787.66245258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10008392
PAW double counting = 18937.38597921 -18792.91058388
entropy T*S EENTRO = 0.03882913
eigenvalues EBANDS = -2153.65279820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54244188 eV
energy without entropy = -383.58127101 energy(sigma->0) = -383.55538492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1063451E-04 (-0.5743426E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1483512 magnetization
Broyden mixing:
rms(total) = 0.47404E-04 rms(broyden)= 0.47148E-04
rms(prec ) = 0.59994E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8383
8.8983 6.3277 4.2048 2.5821 2.5821 2.1463 2.1463 1.2991 1.2991 0.9939
0.9939 0.3211 1.1535 1.1535 0.9725 0.9725 1.1690 1.1690 0.5975 0.5975
0.9480 0.9480 0.7961 0.7961 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20787.66242428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10005937
PAW double counting = 18937.43991403 -18792.96452614
entropy T*S EENTRO = 0.03882339
eigenvalues EBANDS = -2153.65279940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54245252 eV
energy without entropy = -383.58127590 energy(sigma->0) = -383.55539365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1535989E-04 (-0.7028896E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1483540 magnetization
Broyden mixing:
rms(total) = 0.94435E-04 rms(broyden)= 0.94329E-04
rms(prec ) = 0.10047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7988
8.9333 6.3274 4.2304 2.6090 2.6090 2.1538 2.1538 1.1766 1.1766 1.3178
0.9931 0.9931 1.1213 1.1213 0.3211 0.9687 0.9687 1.0430 1.0430 0.5975
0.5975 0.9095 0.9095 0.9063 0.7936 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20787.66407966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10005086
PAW double counting = 18937.48153353 -18793.00616867
entropy T*S EENTRO = 0.03882037
eigenvalues EBANDS = -2153.65112484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54246788 eV
energy without entropy = -383.58128825 energy(sigma->0) = -383.55540800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1323117E-05 (-0.1375291E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1483540 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.91679493
-Hartree energ DENC = -20787.66453248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10007094
PAW double counting = 18937.47886232 -18793.00350289
entropy T*S EENTRO = 0.03882335
eigenvalues EBANDS = -2153.65069096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54246920 eV
energy without entropy = -383.58129254 energy(sigma->0) = -383.55541031
--------------------------------------------------------------------------------------------------------
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 -57.6076 2 -57.5266 3 -57.9242 4 -57.7122 5 -57.6333
6 -58.0380 7 -93.1769 8 -93.4807 9 -93.2634 10 -92.9841
11 -92.9375 12 -93.2488 13 -93.6066 14 -93.2980 15 -93.0252
16 -93.1777 17 -79.4817 18 -79.9075 19 -80.4143 20 -80.1708
21 -79.5661 22 -79.9325 23 -80.5180 24 -80.2964 25 -72.1425
26 -72.3297 27 -72.4735 28 -72.1621 29 -72.6773 30 -72.3579
31 -41.7108 32 -41.6334 33 -43.5328 34 -41.3363 35 -41.2832
36 -41.3681 37 -41.7156 38 -41.7396 39 -41.6877 40 -44.7653
41 -44.5897 42 -40.0234 43 -39.9226 44 -39.9856 45 -39.9865
46 -39.8981 47 -39.9718 48 -43.0463 49 -43.0636 50 -43.1715
51 -43.1891 52 -41.8395 53 -41.7429 54 -43.6458 55 -41.4599
56 -41.4004 57 -41.4746 58 -41.8225 59 -41.8732 60 -41.8058
61 -44.8269 62 -44.7351 63 -40.0532 64 -40.0289 65 -40.0916
66 -40.0637 67 -40.1304 68 -40.1510 69 -43.3373 70 -43.2939
71 -43.1233 72 -43.1438
E-fermi : -5.3203 XC(G=0): -1.0425 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0769 2.00000
2 -24.9261 2.00000
3 -24.5150 2.00000
4 -24.4203 2.00000
5 -24.2696 2.00000
6 -24.2057 2.00000
7 -23.7411 2.00000
8 -23.6844 2.00000
9 -20.8366 2.00000
10 -20.6592 2.00000
11 -20.5395 2.00000
12 -20.4773 2.00000
13 -19.8089 2.00000
14 -19.7032 2.00000
15 -17.3353 2.00000
16 -17.2223 2.00000
17 -16.8385 2.00000
18 -16.7376 2.00000
19 -16.4423 2.00000
20 -16.3503 2.00000
21 -13.7545 2.00000
22 -13.7293 2.00000
23 -13.4711 2.00000
24 -13.3345 2.00000
25 -13.0214 2.00000
26 -12.9483 2.00000
27 -12.5482 2.00000
28 -12.4220 2.00000
29 -12.4131 2.00000
30 -12.3217 2.00000
31 -11.8309 2.00000
32 -11.7496 2.00000
33 -11.7115 2.00000
34 -11.5905 2.00000
35 -11.5354 2.00000
36 -11.4561 2.00000
37 -10.7325 2.00000
38 -10.6186 2.00000
39 -10.3284 2.00000
40 -10.2251 2.00000
41 -10.0425 2.00000
42 -9.9864 2.00000
43 -9.8886 2.00000
44 -9.8065 2.00000
45 -9.7995 2.00000
46 -9.7729 2.00000
47 -9.7064 2.00000
48 -9.6282 2.00000
49 -9.5691 2.00000
50 -9.5048 2.00000
51 -9.3712 2.00000
52 -9.3327 2.00000
53 -9.2879 2.00000
54 -9.1777 2.00000
55 -9.1667 2.00000
56 -9.1054 2.00000
57 -8.8456 2.00000
58 -8.8007 2.00000
59 -8.7589 2.00000
60 -8.7144 2.00000
61 -8.6354 2.00000
62 -8.4768 2.00000
63 -8.3235 2.00000
64 -8.2466 2.00000
65 -8.2274 2.00000
66 -8.1408 2.00000
67 -8.0323 2.00000
68 -8.0274 2.00000
69 -7.8621 2.00000
70 -7.7934 2.00000
71 -7.7456 2.00000
72 -7.5457 2.00000
73 -7.4869 2.00000
74 -7.4004 2.00000
75 -7.3257 2.00000
76 -7.2367 2.00000
77 -7.2089 2.00000
78 -7.1284 2.00000
79 -7.0881 2.00000
80 -7.0071 2.00000
81 -6.8844 2.00000
82 -6.8504 2.00000
83 -6.7247 2.00000
84 -6.6765 2.00000
85 -6.2706 2.00000
86 -6.2378 2.00000
87 -6.0540 2.00000
88 -6.0302 2.00001
89 -5.8455 2.00129
90 -5.5503 2.06903
91 -5.5037 2.02847
92 -5.4551 1.90120
93 -0.9432 -0.00000
94 -0.7439 -0.00000
95 -0.5502 -0.00000
96 -0.4557 -0.00000
97 -0.2892 -0.00000
98 -0.2688 -0.00000
99 -0.1183 -0.00000
100 -0.0579 -0.00000
101 0.0262 0.00000
102 0.1906 0.00000
103 0.2146 0.00000
104 0.2408 0.00000
105 0.2903 0.00000
106 0.3461 0.00000
107 0.3987 0.00000
108 0.4317 0.00000
109 0.4645 0.00000
110 0.4734 0.00000
111 0.5265 0.00000
112 0.5841 0.00000
113 0.6055 0.00000
114 0.6577 0.00000
115 0.7090 0.00000
116 0.7152 0.00000
117 0.7428 0.00000
118 0.7722 0.00000
119 0.8083 0.00000
120 0.8299 0.00000
121 0.8459 0.00000
122 0.8758 0.00000
123 0.9172 0.00000
124 0.9233 0.00000
125 0.9935 0.00000
126 1.0130 0.00000
127 1.0641 0.00000
128 1.0699 0.00000
129 1.0900 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 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.079 1.331 -0.011 0.156 0.083 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.006 0.005 0.128 0.002
-0.114 0.083 0.003 -0.006 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
-0.017 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 3019.46107 5442.87953 5988.56385 976.07042 1041.07059 -850.65042
Hartree 5107.16984 7464.68262 8215.80635 744.86610 877.99593 -809.99932
E(xc) -724.01896 -723.56280 -724.03952 0.71950 0.40212 0.01243
Local -10107.91056-14869.54715-16208.78050 -1678.56778 -1906.18153 1673.21044
n-local -63.53903 -63.57414 -66.32318 0.27665 0.58300 1.05195
augment 10.07472 9.30457 11.92393 -2.13435 -0.59814 -0.49721
Kinetic 2734.24331 2716.07542 2758.79038 -41.24765 -13.13661 -13.10296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7568681 -10.9792123 -11.2959418 -0.0171130 0.1353568 0.0249057
in kB -2.0929542 -1.9545161 -2.0109002 -0.0030465 0.0240962 0.0044337
external PRESSURE = -2.0194568 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
-----------------------------------------------------------------------------------------------
0.845E+02 -.155E+02 0.116E+03 -.832E+02 0.153E+02 -.113E+03 -.132E+01 0.187E+00 -.337E+01 0.506E-04 0.461E-05 0.277E-04
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0.935E+02 0.362E+02 -.641E+02 -.905E+02 -.363E+02 0.632E+02 -.305E+01 0.139E+00 0.829E+00 -.454E-04 -.325E-04 0.356E-04
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0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.185E+03 0.304E+03 0.251E+02 0.150E+01 -.286E+02 0.427E-04 -.600E-04 0.127E-03
0.140E+03 -.412E+01 0.487E+02 -.139E+03 -.585E+01 -.597E+02 -.108E+01 0.999E+01 0.110E+02 -.173E-06 -.337E-04 0.837E-04
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0.127E+03 0.630E+02 -.541E+02 -.127E+03 -.646E+02 0.547E+02 -.255E+00 0.157E+01 -.619E+00 0.127E-03 -.110E-03 -.150E-03
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0.206E+03 -.309E+02 -.700E+02 -.206E+03 0.212E+02 0.794E+02 -.297E+00 0.962E+01 -.932E+01 0.879E-04 0.995E-04 -.231E-03
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0.188E+02 0.433E+02 0.689E+02 -.189E+02 -.471E+02 -.725E+02 0.114E+00 0.384E+01 0.361E+01 0.128E-04 -.482E-05 -.701E-05
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0.514E+02 -.357E+02 0.375E+02 -.530E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 -.761E-06 -.238E-04 -.953E-06
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0.184E+01 -.341E+01 -.554E+02 -.393E+00 0.441E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.617E-04 -.764E-05 -.220E-05
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0.392E+02 0.563E+02 -.507E+01 -.412E+02 -.586E+02 0.570E+01 0.205E+01 0.225E+01 -.632E+00 0.267E-04 0.362E-04 -.184E-04
-.356E+02 -.111E+02 0.612E+02 0.413E+02 0.144E+02 -.642E+02 -.565E+01 -.331E+01 0.299E+01 -.605E-04 -.364E-04 0.353E-04
0.830E+02 0.102E+01 0.623E+02 -.890E+02 0.399E+00 -.660E+02 0.603E+01 -.141E+01 0.364E+01 0.689E-04 -.123E-04 0.490E-04
0.331E+02 -.777E+02 -.371E+02 -.331E+02 0.845E+02 0.397E+02 0.631E-01 -.673E+01 -.262E+01 0.979E-05 0.125E-03 0.161E-04
0.830E+02 0.405E+01 0.469E+02 -.879E+02 -.494E+01 -.521E+02 0.487E+01 0.888E+00 0.524E+01 -.755E-04 -.332E-05 -.125E-03
0.205E+02 -.353E+02 0.669E+02 -.232E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.328E+01 -.121E-04 0.230E-05 0.383E-05
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0.431E+02 -.212E+02 0.291E+02 -.460E+02 0.244E+02 -.323E+02 0.282E+01 -.323E+01 0.322E+01 -.145E-04 0.839E-06 0.245E-05
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.197E+00 -.209E+01 -.496E+01 -.167E-04 -.570E-05 0.219E-04
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.643E+02 0.203E+02 0.248E+01 0.474E+01 -.229E+00 -.865E-05 -.640E-05 0.163E-04
0.377E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.338E+00 0.524E-05 0.542E-06 0.101E-04
0.367E+02 -.850E+01 0.671E+02 -.381E+02 0.108E+02 -.717E+02 0.142E+01 -.234E+01 0.459E+01 -.671E-05 0.230E-04 -.105E-04
0.589E+02 0.173E+01 -.247E+02 -.620E+02 0.492E+00 0.285E+02 0.304E+01 -.223E+01 -.386E+01 -.874E-05 0.195E-04 0.266E-04
-.212E+02 0.126E+03 -.138E+02 0.220E+02 -.134E+03 0.137E+02 -.785E+00 0.825E+01 0.894E-01 -.542E-06 -.298E-04 0.119E-04
0.166E+02 0.297E+02 0.111E+03 -.198E+02 -.305E+02 -.118E+03 0.318E+01 0.820E+00 0.764E+01 0.266E-04 0.977E-05 0.782E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 0.555E-06 -.148E-05 -.696E-05
-.684E+02 0.228E+01 0.333E+02 0.704E+02 -.230E+01 -.357E+02 -.198E+01 0.225E-01 0.237E+01 0.316E-05 0.916E-05 0.745E-05
0.116E+02 -.505E+02 -.263E+02 -.133E+02 0.530E+02 0.265E+02 0.168E+01 -.255E+01 -.277E+00 -.252E-04 -.934E-06 -.163E-04
0.230E+01 0.147E+02 -.516E+02 -.333E+01 -.169E+02 0.536E+02 0.102E+01 0.219E+01 -.195E+01 -.252E-04 -.657E-05 -.882E-05
0.259E+02 -.315E+02 0.114E+01 -.289E+02 0.315E+02 -.899E+00 0.300E+01 0.216E-01 -.248E+00 -.713E-05 0.389E-05 0.438E-05
-.227E+02 -.636E+02 0.606E+00 0.237E+02 0.665E+02 -.735E-01 -.102E+01 -.285E+01 -.550E+00 -.141E-04 -.146E-04 0.410E-05
0.200E+02 0.340E+02 0.652E+02 -.234E+02 -.392E+02 -.684E+02 0.347E+01 0.534E+01 0.320E+01 -.366E-04 -.287E-04 -.194E-04
-.883E+02 -.239E+02 0.529E+02 0.946E+02 0.244E+02 -.554E+02 -.656E+01 -.549E+00 0.258E+01 0.277E-04 -.861E-07 -.356E-05
-.777E+02 0.423E+02 -.380E+02 0.823E+02 -.477E+02 0.401E+02 -.453E+01 0.530E+01 -.203E+01 -.326E-04 0.126E-04 -.327E-04
-.667E+02 -.728E+02 0.139E+02 0.704E+02 0.786E+02 -.168E+02 -.359E+01 -.565E+01 0.283E+01 -.326E-04 -.332E-04 -.937E-05
-----------------------------------------------------------------------------------------------
-.429E+02 0.222E+02 0.920E+02 0.227E-12 0.000E+00 -.497E-13 0.429E+02 -.223E+02 -.920E+02 0.192E-03 -.435E-03 0.421E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53281 11.10160 6.32889 0.011559 -0.001154 -0.002539
10.91106 8.92197 8.52533 0.002970 0.000223 -0.001304
13.66243 10.79228 6.17159 0.011973 0.000147 -0.002798
17.72564 6.55189 4.64975 0.009726 0.014850 -0.002883
15.80482 7.39722 6.95387 0.006955 0.006833 -0.002305
15.42049 4.55737 4.02639 0.004933 0.003936 0.002185
9.96096 10.44139 7.99460 -0.060389 -0.032787 -0.006832
12.18971 11.94430 6.26560 -0.013182 -0.005697 0.006332
6.80443 10.11321 8.33409 -0.078140 -0.009228 0.021207
5.13395 8.45360 10.18383 0.003381 0.000895 -0.021098
6.68349 7.13898 7.84507 -0.017177 0.023470 0.008860
17.58266 7.22224 6.40425 -0.024374 -0.052673 0.017778
17.24746 4.77121 4.38053 -0.003793 -0.032443 -0.000527
19.57349 9.62051 6.90925 0.002706 -0.056157 0.045089
19.29936 11.79368 8.96915 0.197330 0.080597 0.148166
18.39027 12.31488 6.12775 -0.026176 0.025639 0.196833
10.05983 11.64626 9.12327 0.020858 0.021849 0.004770
8.37215 10.00096 7.87509 0.134974 0.011866 -0.018088
12.23832 12.83246 7.69177 0.011476 0.012135 0.005512
12.19974 12.96241 4.94902 0.020552 0.009908 -0.011893
18.44123 6.24080 7.42529 -0.005883 0.023905 -0.005148
18.26155 8.72206 6.47958 0.041989 0.061480 0.002503
17.70500 3.99711 5.79476 -0.001644 0.002487 -0.005919
18.13914 4.03127 3.18225 0.011592 0.017285 0.020549
6.21531 8.53938 8.80575 -0.002807 -0.006327 -0.001069
6.71963 7.38603 6.14154 0.012263 -0.014815 0.002981
3.70811 9.41940 10.07630 0.010973 -0.001166 0.017834
19.10933 11.24120 7.31657 -0.059965 0.011906 -0.158989
18.72167 11.93285 4.48510 0.197532 -0.146556 -0.253238
20.89019 12.19113 9.51490 -0.351158 -0.050661 0.005824
10.51978 10.29318 5.57811 -0.001126 -0.001392 0.002130
9.78521 11.84456 5.99836 -0.008479 0.003768 -0.001735
10.77322 12.28994 8.92718 -0.018670 -0.017921 0.002787
10.81132 8.10206 7.79779 -0.001464 -0.000802 0.002460
10.53092 8.56083 9.49286 -0.000064 -0.002373 0.002087
11.98265 9.14182 8.64952 -0.008271 -0.000745 -0.000697
14.61619 11.34522 6.15996 -0.009641 -0.002630 0.001760
13.61982 10.18032 5.25689 -0.000556 0.003668 0.004544
13.69159 10.10873 7.03309 -0.001406 0.004039 -0.002176
12.99581 13.41909 7.84627 -0.013549 -0.004262 -0.002520
13.05045 13.13782 4.51691 -0.021783 -0.004954 0.008655
6.63123 11.02705 9.50403 0.000885 0.000105 -0.003828
6.03924 10.64529 7.16848 -0.000032 0.002417 -0.001763
4.74781 7.01914 10.30572 0.002688 0.002717 0.004870
5.82545 8.93999 11.41197 0.002878 0.007183 0.005454
8.06071 6.70580 8.21996 0.007627 -0.003855 -0.004143
5.68938 6.07150 8.15088 -0.001745 -0.004508 -0.000366
7.51251 7.86669 5.72330 0.001261 0.003589 -0.005460
5.86548 7.60032 5.63256 -0.014257 0.006160 -0.009189
3.70324 10.37139 10.43239 -0.000477 0.001746 -0.003794
3.02872 9.30049 9.32942 -0.005966 0.000754 -0.005804
17.14316 7.18713 3.96032 0.000998 0.001644 0.000895
18.78565 6.65446 4.35589 -0.002681 0.000242 0.000870
18.39484 5.29871 7.16227 0.001028 -0.019598 -0.005022
15.23115 8.05669 6.28528 0.001820 0.000826 0.000901
15.76805 7.82653 7.96675 -0.000663 -0.000777 -0.002514
15.30112 6.41919 6.98914 -0.002722 -0.002249 -0.001941
15.14054 3.49529 3.95689 0.006902 -0.005044 0.001698
15.14269 5.04089 3.07616 -0.004688 -0.002019 -0.000648
14.80780 5.01541 4.81756 0.001628 -0.004222 0.003429
17.78652 3.03022 5.76107 0.006504 0.009393 -0.005396
17.74264 3.94995 2.30201 -0.007369 0.000213 -0.019329
20.23429 9.04450 8.11969 -0.007828 0.007233 -0.020353
20.52483 9.61218 5.75995 -0.001743 0.004801 -0.013231
18.47769 13.03723 9.07118 -0.007098 -0.005111 -0.016274
18.81222 10.73531 9.89775 -0.008068 -0.009671 -0.013764
16.89854 12.29837 6.24504 0.003242 0.004314 -0.003280
18.90084 13.69172 6.40169 -0.003136 -0.016557 -0.018506
18.23251 11.15877 4.03480 0.030720 0.098213 0.051379
19.67515 12.00032 4.12038 -0.193349 -0.002729 0.086077
21.52596 11.44815 9.78265 0.105994 -0.099696 0.033707
21.39384 12.97061 9.10803 0.103601 0.128340 -0.063766
-----------------------------------------------------------------------------------
total drift: 0.000400 -0.031716 0.011591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5424691993 eV
energy without entropy= -383.5812925448 energy(sigma->0) = -383.55541031
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.958 0.334 1.958
8 0.672 0.959 0.317 1.948
9 0.675 0.966 0.274 1.914
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 0.966 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.975 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.232 0.014 3.209
30 0.963 2.239 0.014 3.216
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 0.161 0.002 0.000 0.164
39 0.161 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 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508478. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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): 314.312
User time (sec): 309.857
System time (sec): 4.455
Elapsed time (sec): 314.758
Maximum memory used (kb): 2864460.
Average memory used (kb): N/A
Minor page faults: 246859
Major page faults: 0
Voluntary context switches: 4630