./iterations/neb0_image08_iter8_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 23:55:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.477- 53 1.10 52 1.11 12 1.85 13 1.86
5 0.548 0.585 0.485- 55 1.08 56 1.09 57 1.12 12 1.80
6 0.589 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.453 0.471 0.368- 45 1.46 44 1.51 25 1.70 27 1.74
11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.71 25 1.76
12 0.601 0.577 0.431- 22 1.64 21 1.67 5 1.80 4 1.85
13 0.637 0.727 0.432- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.565 0.322 0.355- 65 1.49 66 1.50 30 1.72 28 1.77
16 0.560 0.368 0.549- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.597 0.585 0.320- 54 0.99 12 1.67
22 0.619 0.502 0.453- 12 1.64 14 1.65
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.684 0.768 0.448- 62 0.97 13 1.66
25 0.401 0.475 0.412- 10 1.70 9 1.75 11 1.76
26 0.352 0.459 0.580- 48 1.01 49 1.01 11 1.71
27 0.470 0.554 0.367- 51 1.03 50 1.05 10 1.74
28 0.585 0.372 0.444- 14 1.73 16 1.75 15 1.77
29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.73
30 0.600 0.259 0.318- 72 1.01 71 1.01 15 1.72
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.353- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.480 0.422 0.423- 10 1.51
45 0.458 0.456 0.273- 10 1.46
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.569- 26 1.01
49 0.368 0.489 0.624- 26 1.01
50 0.499 0.568 0.331- 27 1.05
51 0.476 0.576 0.427- 27 1.03
52 0.635 0.642 0.550- 4 1.11
53 0.673 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.99
55 0.544 0.573 0.555- 5 1.08
56 0.530 0.543 0.454- 5 1.09
57 0.529 0.632 0.468- 5 1.12
58 0.588 0.828 0.448- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.642 0.419 0.329- 14 1.50
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.50
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.436 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.625 0.271 0.274- 30 1.01
72 0.610 0.222 0.359- 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)
0.220992990 0.525820700 0.335654490
0.272973040 0.395634060 0.286759880
0.142760910 0.454571460 0.236896520
0.639546950 0.640155290 0.476827080
0.548024450 0.584659120 0.485394450
0.589273510 0.777153740 0.476896190
0.274964160 0.488780600 0.293831180
0.174337240 0.534272810 0.254571180
0.366424280 0.537862820 0.369844780
0.453115970 0.471103600 0.367634720
0.380536520 0.421200770 0.495046430
0.601120650 0.576685670 0.430708870
0.636927880 0.726657630 0.432281180
0.629897160 0.423276050 0.425618510
0.565399360 0.321564940 0.355151400
0.559786540 0.368050400 0.549368990
0.287510470 0.521861660 0.196027940
0.314943130 0.509232530 0.364687390
0.198831420 0.560219800 0.160371280
0.138975590 0.595293280 0.281549260
0.596794400 0.584510270 0.320009850
0.619390740 0.501522280 0.453270980
0.632552930 0.715823290 0.321635580
0.684425810 0.768083000 0.447861510
0.400954980 0.475002000 0.411717260
0.351597030 0.458657990 0.579782730
0.470276900 0.554190140 0.366550340
0.584718930 0.371604610 0.444060120
0.595242770 0.386776450 0.636834380
0.600105390 0.259320820 0.317619190
0.209403130 0.497173450 0.394067430
0.228861210 0.576627460 0.359774410
0.262007460 0.542014210 0.165220230
0.267818110 0.372635570 0.352576970
0.304683850 0.376566000 0.260033010
0.246201490 0.378525830 0.242094460
0.116253790 0.460770870 0.186813840
0.127224700 0.436818940 0.299085120
0.165172240 0.414764810 0.213262370
0.180297490 0.583215330 0.117121590
0.110577990 0.583032520 0.307638300
0.382755700 0.558007600 0.280095450
0.365288900 0.596794250 0.430840030
0.479641760 0.422133130 0.422715290
0.457812590 0.455709240 0.273294350
0.349343940 0.371785380 0.453944380
0.420265360 0.386665180 0.533369420
0.320126900 0.475135690 0.568705470
0.367570770 0.488993910 0.623509860
0.499027140 0.567889820 0.331232480
0.476170330 0.576450680 0.427065790
0.635024090 0.641509570 0.549920170
0.673416420 0.621391230 0.464587420
0.609667340 0.626819920 0.297756330
0.543806370 0.572864050 0.555019510
0.529905400 0.543367770 0.454431720
0.529270720 0.631536820 0.468417610
0.588483540 0.827569220 0.447516320
0.591299870 0.782657040 0.549867550
0.557171530 0.753017140 0.461746490
0.640550520 0.753305130 0.283756400
0.684801500 0.803079170 0.492448010
0.641555570 0.418595210 0.328781320
0.669217850 0.403319650 0.480396050
0.523376060 0.290277550 0.388064510
0.556930840 0.365089920 0.275717170
0.522978420 0.417440970 0.557129670
0.542798850 0.298597200 0.562045040
0.601811650 0.435568590 0.652233250
0.622424880 0.357603420 0.650431840
0.624672620 0.270569700 0.273728060
0.609606880 0.221866010 0.358889760
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)
0.22099299 0.52582070 0.33565449
0.27297304 0.39563406 0.28675988
0.14276091 0.45457146 0.23689652
0.63954695 0.64015529 0.47682708
0.54802445 0.58465912 0.48539445
0.58927351 0.77715374 0.47689619
0.27496416 0.48878060 0.29383118
0.17433724 0.53427281 0.25457118
0.36642428 0.53786282 0.36984478
0.45311597 0.47110360 0.36763472
0.38053652 0.42120077 0.49504643
0.60112065 0.57668567 0.43070887
0.63692788 0.72665763 0.43228118
0.62989716 0.42327605 0.42561851
0.56539936 0.32156494 0.35515140
0.55978654 0.36805040 0.54936899
0.28751047 0.52186166 0.19602794
0.31494313 0.50923253 0.36468739
0.19883142 0.56021980 0.16037128
0.13897559 0.59529328 0.28154926
0.59679440 0.58451027 0.32000985
0.61939074 0.50152228 0.45327098
0.63255293 0.71582329 0.32163558
0.68442581 0.76808300 0.44786151
0.40095498 0.47500200 0.41171726
0.35159703 0.45865799 0.57978273
0.47027690 0.55419014 0.36655034
0.58471893 0.37160461 0.44406012
0.59524277 0.38677645 0.63683438
0.60010539 0.25932082 0.31761919
0.20940313 0.49717345 0.39406743
0.22886121 0.57662746 0.35977441
0.26200746 0.54201421 0.16522023
0.26781811 0.37263557 0.35257697
0.30468385 0.37656600 0.26003301
0.24620149 0.37852583 0.24209446
0.11625379 0.46077087 0.18681384
0.12722470 0.43681894 0.29908512
0.16517224 0.41476481 0.21326237
0.18029749 0.58321533 0.11712159
0.11057799 0.58303252 0.30763830
0.38275570 0.55800760 0.28009545
0.36528890 0.59679425 0.43084003
0.47964176 0.42213313 0.42271529
0.45781259 0.45570924 0.27329435
0.34934394 0.37178538 0.45394438
0.42026536 0.38666518 0.53336942
0.32012690 0.47513569 0.56870547
0.36757077 0.48899391 0.62350986
0.49902714 0.56788982 0.33123248
0.47617033 0.57645068 0.42706579
0.63502409 0.64150957 0.54992017
0.67341642 0.62139123 0.46458742
0.60966734 0.62681992 0.29775633
0.54380637 0.57286405 0.55501951
0.52990540 0.54336777 0.45443172
0.52927072 0.63153682 0.46841761
0.58848354 0.82756922 0.44751632
0.59129987 0.78265704 0.54986755
0.55717153 0.75301714 0.46174649
0.64055052 0.75330513 0.28375640
0.68480150 0.80307917 0.49244801
0.64155557 0.41859521 0.32878132
0.66921785 0.40331965 0.48039605
0.52337606 0.29027755 0.38806451
0.55693084 0.36508992 0.27571717
0.52297842 0.41744097 0.55712967
0.54279885 0.29859720 0.56204504
0.60181165 0.43556859 0.65223325
0.62242488 0.35760342 0.65043184
0.62467262 0.27056970 0.27372806
0.60960688 0.22186601 0.35888976
position of ions in cartesian coordinates (Angst):
6.62978970 10.51641400 5.03481735
8.18919120 7.91268120 4.30139820
4.28282730 9.09142920 3.55344780
19.18640850 12.80310580 7.15240620
16.44073350 11.69318240 7.28091675
17.67820530 15.54307480 7.15344285
8.24892480 9.77561200 4.40746770
5.23011720 10.68545620 3.81856770
10.99272840 10.75725640 5.54767170
13.59347910 9.42207200 5.51452080
11.41609560 8.42401540 7.42569645
18.03361950 11.53371340 6.46063305
19.10783640 14.53315260 6.48421770
18.89691480 8.46552100 6.38427765
16.96198080 6.43129880 5.32727100
16.79359620 7.36100800 8.24053485
8.62531410 10.43723320 2.94041910
9.44829390 10.18465060 5.47031085
5.96494260 11.20439600 2.40556920
4.16926770 11.90586560 4.22323890
17.90383200 11.69020540 4.80014775
18.58172220 10.03044560 6.79906470
18.97658790 14.31646580 4.82453370
20.53277430 15.36166000 6.71792265
12.02864940 9.50004000 6.17575890
10.54791090 9.17315980 8.69674095
14.10830700 11.08380280 5.49825510
17.54156790 7.43209220 6.66090180
17.85728310 7.73552900 9.55251570
18.00316170 5.18641640 4.76428785
6.28209390 9.94346900 5.91101145
6.86583630 11.53254920 5.39661615
7.86022380 10.84028420 2.47830345
8.03454330 7.45271140 5.28865455
9.14051550 7.53132000 3.90049515
7.38604470 7.57051660 3.63141690
3.48761370 9.21541740 2.80220760
3.81674100 8.73637880 4.48627680
4.95516720 8.29529620 3.19893555
5.40892470 11.66430660 1.75682385
3.31733970 11.66065040 4.61457450
11.48267100 11.16015200 4.20143175
10.95866700 11.93588500 6.46260045
14.38925280 8.44266260 6.34072935
13.73437770 9.11418480 4.09941525
10.48031820 7.43570760 6.80916570
12.60796080 7.73330360 8.00054130
9.60380700 9.50271380 8.53058205
11.02712310 9.77987820 9.35264790
14.97081420 11.35779640 4.96848720
14.28510990 11.52901360 6.40598685
19.05072270 12.83019140 8.24880255
20.20249260 12.42782460 6.96881130
18.29002020 12.53639840 4.46634495
16.31419110 11.45728100 8.32529265
15.89716200 10.86735540 6.81647580
15.87812160 12.63073640 7.02626415
17.65450620 16.55138440 6.71274480
17.73899610 15.65314080 8.24801325
16.71514590 15.06034280 6.92619735
19.21651560 15.06610260 4.25634600
20.54404500 16.06158340 7.38672015
19.24666710 8.37190420 4.93171980
20.07653550 8.06639300 7.20594075
15.70128180 5.80555100 5.82096765
16.70792520 7.30179840 4.13575755
15.68935260 8.34881940 8.35694505
16.28396550 5.97194400 8.43067560
18.05434950 8.71137180 9.78349875
18.67274640 7.15206840 9.75647760
18.74017860 5.41139400 4.10592090
18.28820640 4.43732020 5.38334640
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1453289E+04 (-0.4426227E+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 = 15352.97528489
-Hartree energ DENC = -20865.24335908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71875432
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03484163
eigenvalues EBANDS = -1104.97692254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.28886814 eV
energy without entropy = 1453.32370977 energy(sigma->0) = 1453.30048202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222933E+04 (-0.1147287E+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 = 15352.97528489
-Hartree energ DENC = -20865.24335908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71875432
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06203271
eigenvalues EBANDS = -2328.00705374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.35561129 eV
energy without entropy = 230.29357857 energy(sigma->0) = 230.33493372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906878E+03 (-0.5872965E+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 = 15352.97528489
-Hartree energ DENC = -20865.24335908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71875432
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03116578
eigenvalues EBANDS = -2918.66398237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.33218428 eV
energy without entropy = -360.36335006 energy(sigma->0) = -360.34257287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7228428E+02 (-0.7199524E+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 = 15352.97528489
-Hartree energ DENC = -20865.24335908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71875432
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03960962
eigenvalues EBANDS = -2990.95670608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.61646415 eV
energy without entropy = -432.65607377 energy(sigma->0) = -432.62966735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1645433E+01 (-0.1642648E+01)
number of electron 184.0000004 magnetization
augmentation part 8.2709027 magnetization
Broyden mixing:
rms(total) = 0.42747E+01 rms(broyden)= 0.42723E+01
rms(prec ) = 0.44340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -20865.24335908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.71875432
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03994945
eigenvalues EBANDS = -2992.60247939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.26189763 eV
energy without entropy = -434.30184708 energy(sigma->0) = -434.27521412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585050E+02 (-0.1470861E+02)
number of electron 184.0000006 magnetization
augmentation part 6.3789403 magnetization
Broyden mixing:
rms(total) = 0.20867E+01 rms(broyden)= 0.20859E+01
rms(prec ) = 0.21251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21293.44917432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.90645212
PAW double counting = 10173.63470039 -10028.15245576
entropy T*S EENTRO = 0.05257644
eigenvalues EBANDS = -2538.62048481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.41139546 eV
energy without entropy = -388.46397190 energy(sigma->0) = -388.42892094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3475386E+01 (-0.1311477E+01)
number of electron 184.0000007 magnetization
augmentation part 6.0955791 magnetization
Broyden mixing:
rms(total) = 0.10419E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21437.42811028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.07795421
PAW double counting = 15142.26352361 -14997.51517248
entropy T*S EENTRO = 0.03385335
eigenvalues EBANDS = -2398.58504845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.93600956 eV
energy without entropy = -384.96986290 energy(sigma->0) = -384.94729401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1430509E+01 (-0.2631256E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1874091 magnetization
Broyden mixing:
rms(total) = 0.43436E+00 rms(broyden)= 0.43429E+00
rms(prec ) = 0.45319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.2557 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21512.35341588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.06253756
PAW double counting = 17417.58735538 -17273.06494080
entropy T*S EENTRO = 0.03558610
eigenvalues EBANDS = -2325.98961329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50550045 eV
energy without entropy = -383.54108654 energy(sigma->0) = -383.51736248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5352527E+00 (-0.1283528E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1600226 magnetization
Broyden mixing:
rms(total) = 0.13513E+00 rms(broyden)= 0.13498E+00
rms(prec ) = 0.15439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
2.2859 1.1119 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21593.80820409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11917544
PAW double counting = 19105.40610264 -18961.18524914
entropy T*S EENTRO = 0.03277571
eigenvalues EBANDS = -2247.75183882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97024778 eV
energy without entropy = -383.00302349 energy(sigma->0) = -382.98117302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8917850E-01 (-0.2646179E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1524186 magnetization
Broyden mixing:
rms(total) = 0.10347E+00 rms(broyden)= 0.10332E+00
rms(prec ) = 0.12151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
2.2790 1.2136 0.9012 0.9012 0.7013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21611.95627038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59190470
PAW double counting = 19185.31923820 -19041.07235106
entropy T*S EENTRO = 0.05177127
eigenvalues EBANDS = -2230.03235249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88106928 eV
energy without entropy = -382.93284055 energy(sigma->0) = -382.89832637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1506844E-01 (-0.2835541E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1505950 magnetization
Broyden mixing:
rms(total) = 0.80830E-01 rms(broyden)= 0.80650E-01
rms(prec ) = 0.95973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
2.2501 1.4140 1.0222 1.0222 0.5682 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21622.45592354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79212617
PAW double counting = 19200.90645645 -19056.62767563
entropy T*S EENTRO = 0.04825457
eigenvalues EBANDS = -2219.74622934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86600084 eV
energy without entropy = -382.91425541 energy(sigma->0) = -382.88208570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2342604E-01 (-0.4610904E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1465175 magnetization
Broyden mixing:
rms(total) = 0.70186E-01 rms(broyden)= 0.70019E-01
rms(prec ) = 0.84240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
2.2691 1.3601 1.0892 1.0892 0.9182 0.4785 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21633.82706966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01109405
PAW double counting = 19203.71859327 -19059.40794398
entropy T*S EENTRO = 0.05006313
eigenvalues EBANDS = -2208.60430209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84257480 eV
energy without entropy = -382.89263793 energy(sigma->0) = -382.85926251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.7007797E-02 (-0.1761705E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1482286 magnetization
Broyden mixing:
rms(total) = 0.81433E-01 rms(broyden)= 0.81242E-01
rms(prec ) = 0.94249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
2.2650 2.2650 1.1075 1.1075 0.7036 0.7036 0.6877 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21642.31960784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15125754
PAW double counting = 19208.91696971 -19064.58636024
entropy T*S EENTRO = 0.05699404
eigenvalues EBANDS = -2200.27181070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83556701 eV
energy without entropy = -382.89256104 energy(sigma->0) = -382.85456502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1697621E-01 (-0.2729797E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1441643 magnetization
Broyden mixing:
rms(total) = 0.77731E-01 rms(broyden)= 0.77451E-01
rms(prec ) = 0.87616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.4883 2.4883 1.1195 1.1195 0.9104 0.7346 0.5584 0.5584 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21663.29511773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47873369
PAW double counting = 19190.41511658 -19046.03116317
entropy T*S EENTRO = 0.05186970
eigenvalues EBANDS = -2179.65502035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81859079 eV
energy without entropy = -382.87046049 energy(sigma->0) = -382.83588069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6301179E-02 (-0.6669861E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1442065 magnetization
Broyden mixing:
rms(total) = 0.21861E-01 rms(broyden)= 0.21445E-01
rms(prec ) = 0.30166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
2.7310 2.7310 1.0815 1.0815 0.9510 0.7589 0.7589 0.5513 0.5513 0.3550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21672.17013042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59633736
PAW double counting = 19173.32663149 -19028.92699490
entropy T*S EENTRO = 0.05099440
eigenvalues EBANDS = -2170.90611803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81228962 eV
energy without entropy = -382.86328401 energy(sigma->0) = -382.82928775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3853579E-02 (-0.6288805E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1424492 magnetization
Broyden mixing:
rms(total) = 0.21335E-01 rms(broyden)= 0.21297E-01
rms(prec ) = 0.27763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
3.1122 2.5385 1.1651 1.1651 1.1044 0.7827 0.7827 0.6989 0.5542 0.5542
0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21682.23218925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71979685
PAW double counting = 19156.26483742 -19011.84973131
entropy T*S EENTRO = 0.05117742
eigenvalues EBANDS = -2160.98702480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81614319 eV
energy without entropy = -382.86732062 energy(sigma->0) = -382.83320234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7550614E-02 (-0.6300918E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1403109 magnetization
Broyden mixing:
rms(total) = 0.23285E-01 rms(broyden)= 0.23201E-01
rms(prec ) = 0.28140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
3.5517 2.4885 1.3286 1.3286 0.9094 0.9094 0.8667 0.8667 0.5459 0.5459
0.3507 0.3507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21689.26073614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78785245
PAW double counting = 19149.16773614 -19004.75029352
entropy T*S EENTRO = 0.04973222
eigenvalues EBANDS = -2154.03497545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82369381 eV
energy without entropy = -382.87342603 energy(sigma->0) = -382.84027122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5679992E-02 (-0.3517408E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1405826 magnetization
Broyden mixing:
rms(total) = 0.90684E-02 rms(broyden)= 0.90276E-02
rms(prec ) = 0.12747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
4.3150 2.4042 2.2880 1.1599 0.9927 0.9927 0.9476 0.9476 0.6848 0.5458
0.5458 0.3633 0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21695.50587722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83332622
PAW double counting = 19138.17665528 -18993.75338601
entropy T*S EENTRO = 0.05015146
eigenvalues EBANDS = -2147.84723402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82937380 eV
energy without entropy = -382.87952526 energy(sigma->0) = -382.84609095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1225024E-01 (-0.2649256E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1402863 magnetization
Broyden mixing:
rms(total) = 0.95621E-02 rms(broyden)= 0.95501E-02
rms(prec ) = 0.11443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
5.0843 2.5130 2.4227 1.3122 1.0790 1.0790 0.9563 0.9563 0.5473 0.5473
0.7241 0.7241 0.3572 0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21703.15599748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87026558
PAW double counting = 19131.47075742 -18987.04597899
entropy T*S EENTRO = 0.04976605
eigenvalues EBANDS = -2140.24742711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84162404 eV
energy without entropy = -382.89139009 energy(sigma->0) = -382.85821272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7032218E-02 (-0.1030393E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1408631 magnetization
Broyden mixing:
rms(total) = 0.40056E-02 rms(broyden)= 0.39824E-02
rms(prec ) = 0.51369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
5.6522 2.5557 2.4937 1.4159 1.2036 1.2036 0.9454 0.9454 0.5474 0.5474
0.7627 0.7627 0.6819 0.3570 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21705.94168856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87456050
PAW double counting = 19130.84501685 -18986.41870557
entropy T*S EENTRO = 0.05021154
eigenvalues EBANDS = -2137.47504150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84865626 eV
energy without entropy = -382.89886780 energy(sigma->0) = -382.86539344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5569340E-02 (-0.2684912E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1406199 magnetization
Broyden mixing:
rms(total) = 0.27534E-02 rms(broyden)= 0.27505E-02
rms(prec ) = 0.35974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
6.4713 2.9440 2.4511 1.4952 1.4952 1.2183 0.9867 0.9867 0.8864 0.8864
0.5472 0.5472 0.7377 0.7377 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21707.23656330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87191072
PAW double counting = 19135.05243736 -18990.62587888
entropy T*S EENTRO = 0.05024641
eigenvalues EBANDS = -2136.18336839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85422560 eV
energy without entropy = -382.90447201 energy(sigma->0) = -382.87097440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4896063E-02 (-0.2087011E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1404424 magnetization
Broyden mixing:
rms(total) = 0.16847E-02 rms(broyden)= 0.16841E-02
rms(prec ) = 0.22711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
7.0406 3.2954 2.2535 2.2535 1.2650 1.2650 0.9740 0.9740 0.9878 0.9878
0.5472 0.5472 0.8143 0.8143 0.6988 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21708.16734576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86659070
PAW double counting = 19139.38588026 -18994.95924309
entropy T*S EENTRO = 0.05021781
eigenvalues EBANDS = -2135.25221205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85912166 eV
energy without entropy = -382.90933947 energy(sigma->0) = -382.87586093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3285276E-02 (-0.1538536E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1404392 magnetization
Broyden mixing:
rms(total) = 0.12446E-02 rms(broyden)= 0.12400E-02
rms(prec ) = 0.16011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
7.4118 3.8360 2.4470 2.4470 1.4109 1.4109 1.1070 1.1070 0.9562 0.9562
0.5473 0.5473 0.9670 0.8094 0.8094 0.7040 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21708.54627996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86007411
PAW double counting = 19141.23629876 -18996.80935290
entropy T*S EENTRO = 0.05030131
eigenvalues EBANDS = -2134.87043874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86240694 eV
energy without entropy = -382.91270825 energy(sigma->0) = -382.87917404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2121625E-02 (-0.1125475E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1404497 magnetization
Broyden mixing:
rms(total) = 0.16975E-02 rms(broyden)= 0.16960E-02
rms(prec ) = 0.19395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6121
7.7916 4.3602 2.5658 2.5658 1.5190 1.4236 1.2998 1.0582 1.0582 0.9811
0.9811 0.5473 0.5473 0.8340 0.8340 0.8308 0.7171 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21708.73397998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85592007
PAW double counting = 19141.71044743 -18997.28362008
entropy T*S EENTRO = 0.05035552
eigenvalues EBANDS = -2134.68064201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86452856 eV
energy without entropy = -382.91488408 energy(sigma->0) = -382.88131374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8014468E-03 (-0.3383765E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1403702 magnetization
Broyden mixing:
rms(total) = 0.48227E-03 rms(broyden)= 0.47097E-03
rms(prec ) = 0.59306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
8.1850 4.9143 2.6093 2.6093 1.7609 1.3784 1.2186 1.2186 0.5473 0.5473
1.1331 0.9912 0.9912 0.9207 0.9207 0.8445 0.8445 0.7133 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21708.81425416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85530977
PAW double counting = 19141.35941220 -18996.93275741
entropy T*S EENTRO = 0.05022984
eigenvalues EBANDS = -2134.60026073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86533001 eV
energy without entropy = -382.91555985 energy(sigma->0) = -382.88207329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3182116E-03 (-0.1009043E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1403636 magnetization
Broyden mixing:
rms(total) = 0.40961E-03 rms(broyden)= 0.40903E-03
rms(prec ) = 0.48733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
8.3224 5.2420 2.7209 2.6295 1.9068 1.3899 1.3899 1.0879 1.0879 1.1778
1.1778 0.5473 0.5473 0.9849 0.9849 0.8378 0.8378 0.8594 0.7145 0.3571
0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21708.84398656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85476252
PAW double counting = 19141.22409854 -18996.79746716
entropy T*S EENTRO = 0.05024020
eigenvalues EBANDS = -2134.57028625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86564822 eV
energy without entropy = -382.91588842 energy(sigma->0) = -382.88239495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1830218E-03 (-0.5474190E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1403591 magnetization
Broyden mixing:
rms(total) = 0.35151E-03 rms(broyden)= 0.35133E-03
rms(prec ) = 0.40576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7002
8.4560 5.5562 3.0310 2.5171 2.2541 1.4705 1.4705 1.2812 1.2812 1.1414
1.1414 0.9733 0.9733 0.5473 0.5473 0.8374 0.8374 0.8861 0.7684 0.7189
0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21708.86602719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85486973
PAW double counting = 19140.97487877 -18996.54822562
entropy T*S EENTRO = 0.05023226
eigenvalues EBANDS = -2134.54854967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86583124 eV
energy without entropy = -382.91606350 energy(sigma->0) = -382.88257533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1029909E-03 (-0.3485515E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1403559 magnetization
Broyden mixing:
rms(total) = 0.18966E-03 rms(broyden)= 0.18946E-03
rms(prec ) = 0.22402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
8.5102 5.9295 3.4135 2.6239 2.3921 1.6523 1.6523 0.5473 0.5473 1.1578
1.1578 1.1358 1.1358 0.9819 0.9819 1.0199 0.8568 0.8568 0.8317 0.8317
0.7138 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21708.87996803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85491652
PAW double counting = 19140.75667420 -18996.33004454
entropy T*S EENTRO = 0.05023939
eigenvalues EBANDS = -2134.53474226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86593423 eV
energy without entropy = -382.91617362 energy(sigma->0) = -382.88268070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5140668E-04 (-0.2288037E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1403604 magnetization
Broyden mixing:
rms(total) = 0.14351E-03 rms(broyden)= 0.14300E-03
rms(prec ) = 0.15827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
8.5770 6.1711 3.6748 2.6418 2.3768 1.9392 1.2515 1.2515 1.3144 1.3144
0.5473 0.5473 1.0795 1.0795 1.0005 1.0005 0.8803 0.8803 0.8408 0.8408
0.8578 0.7148 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21708.89087562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85488447
PAW double counting = 19140.66598282 -18996.23933977
entropy T*S EENTRO = 0.05024833
eigenvalues EBANDS = -2134.52387636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86598564 eV
energy without entropy = -382.91623397 energy(sigma->0) = -382.88273508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1533927E-04 (-0.9383609E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1403681 magnetization
Broyden mixing:
rms(total) = 0.21482E-03 rms(broyden)= 0.21446E-03
rms(prec ) = 0.23858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
8.6534 6.3372 3.8193 2.4836 2.4836 2.1622 1.5762 1.5762 1.2682 1.2682
0.5473 0.5473 1.0509 1.0509 1.1147 1.1147 0.9736 0.9736 0.8411 0.8411
0.8691 0.8226 0.7161 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21708.89361544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85480061
PAW double counting = 19140.69824318 -18996.27157173
entropy T*S EENTRO = 0.05025951
eigenvalues EBANDS = -2134.52110759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86600098 eV
energy without entropy = -382.91626049 energy(sigma->0) = -382.88275415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1676905E-04 (-0.9615792E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1403658 magnetization
Broyden mixing:
rms(total) = 0.10787E-03 rms(broyden)= 0.10757E-03
rms(prec ) = 0.11584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
8.7867 6.6173 4.4085 2.5761 2.4342 2.4342 1.1813 1.1813 1.4220 1.4220
1.3048 1.1172 1.1172 0.5473 0.5473 0.9958 0.9958 1.0897 0.8534 0.8534
0.8810 0.8810 0.8402 0.7152 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21708.89964143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85482319
PAW double counting = 19140.75977349 -18996.33310648
entropy T*S EENTRO = 0.05025154
eigenvalues EBANDS = -2134.51510855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86601775 eV
energy without entropy = -382.91626929 energy(sigma->0) = -382.88276826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6820566E-05 (-0.3513443E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1403658 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15352.97528489
-Hartree energ DENC = -21708.90481200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85487947
PAW double counting = 19140.72810905 -18996.30144709
entropy T*S EENTRO = 0.05024975
eigenvalues EBANDS = -2134.50999424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86602457 eV
energy without entropy = -382.91627432 energy(sigma->0) = -382.88277449
--------------------------------------------------------------------------------------------------------
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 -57.5522 2 -57.3982 3 -57.9458 4 -57.5923 5 -57.5727
6 -58.0279 7 -93.0331 8 -93.4950 9 -92.9908 10 -92.6827
11 -92.7390 12 -93.1387 13 -93.5886 14 -93.1659 15 -92.8339
16 -92.7965 17 -79.3309 18 -79.6637 19 -80.4108 20 -80.2222
21 -79.5856 22 -79.8671 23 -80.5000 24 -80.3070 25 -71.9639
26 -72.1851 27 -72.1829 28 -71.9625 29 -72.1950 30 -72.3070
31 -41.6737 32 -41.5790 33 -43.3760 34 -41.1962 35 -41.1534
36 -41.2596 37 -41.7429 38 -41.7784 39 -41.7102 40 -44.7330
41 -44.6690 42 -39.6471 43 -39.6785 44 -39.7715 45 -39.8576
46 -39.6507 47 -39.7570 48 -42.9409 49 -42.9584 50 -42.5314
51 -42.8085 52 -41.7741 53 -41.7201 54 -43.5087 55 -41.7380
56 -41.6563 57 -41.5379 58 -41.8209 59 -41.8441 60 -41.7890
61 -44.8149 62 -44.7592 63 -39.9346 64 -39.8512 65 -39.8482
66 -39.7819 67 -39.7744 68 -39.8143 69 -42.8794 70 -42.8695
71 -43.0750 72 -43.1013
E-fermi : -5.2041 XC(G=0): -1.0184 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0636 2.00000
2 -24.9869 2.00000
3 -24.5268 2.00000
4 -24.4287 2.00000
5 -24.1993 2.00000
6 -24.0247 2.00000
7 -23.6769 2.00000
8 -23.4918 2.00000
9 -20.5821 2.00000
10 -20.5546 2.00000
11 -20.3397 2.00000
12 -20.3208 2.00000
13 -19.5937 2.00000
14 -19.5904 2.00000
15 -17.3955 2.00000
16 -17.2018 2.00000
17 -17.0013 2.00000
18 -16.6743 2.00000
19 -16.5373 2.00000
20 -16.2508 2.00000
21 -13.7499 2.00000
22 -13.5739 2.00000
23 -13.4063 2.00000
24 -13.2123 2.00000
25 -12.8522 2.00000
26 -12.7799 2.00000
27 -12.5713 2.00000
28 -12.4937 2.00000
29 -12.2889 2.00000
30 -12.1140 2.00000
31 -11.7191 2.00000
32 -11.5851 2.00000
33 -11.4874 2.00000
34 -11.3535 2.00000
35 -11.2765 2.00000
36 -10.8096 2.00000
37 -10.6103 2.00000
38 -10.5506 2.00000
39 -10.2810 2.00000
40 -10.1624 2.00000
41 -10.1320 2.00000
42 -9.9020 2.00000
43 -9.8732 2.00000
44 -9.7628 2.00000
45 -9.7259 2.00000
46 -9.7026 2.00000
47 -9.6266 2.00000
48 -9.5333 2.00000
49 -9.4868 2.00000
50 -9.4081 2.00000
51 -9.3571 2.00000
52 -9.2727 2.00000
53 -9.1520 2.00000
54 -9.0770 2.00000
55 -9.0650 2.00000
56 -8.9114 2.00000
57 -8.8579 2.00000
58 -8.7032 2.00000
59 -8.6562 2.00000
60 -8.6158 2.00000
61 -8.5306 2.00000
62 -8.4407 2.00000
63 -8.2017 2.00000
64 -8.1689 2.00000
65 -8.1392 2.00000
66 -8.0345 2.00000
67 -7.9010 2.00000
68 -7.8967 2.00000
69 -7.8321 2.00000
70 -7.7642 2.00000
71 -7.5821 2.00000
72 -7.4615 2.00000
73 -7.4434 2.00000
74 -7.3330 2.00000
75 -7.2303 2.00000
76 -7.1296 2.00000
77 -7.0298 2.00000
78 -6.9927 2.00000
79 -6.8909 2.00000
80 -6.8472 2.00000
81 -6.8114 2.00000
82 -6.7193 2.00000
83 -6.6802 2.00000
84 -6.5167 2.00000
85 -6.1728 2.00000
86 -6.0916 2.00000
87 -5.9008 2.00001
88 -5.8448 2.00006
89 -5.4113 2.05693
90 -5.3967 2.04170
91 -5.3804 2.01628
92 -5.3347 1.88502
93 -0.8322 -0.00000
94 -0.7447 -0.00000
95 -0.4153 -0.00000
96 -0.2814 -0.00000
97 -0.1864 -0.00000
98 -0.0999 -0.00000
99 -0.0285 -0.00000
100 0.0128 -0.00000
101 0.1681 0.00000
102 0.2472 0.00000
103 0.2701 0.00000
104 0.3518 0.00000
105 0.3864 0.00000
106 0.4222 0.00000
107 0.5196 0.00000
108 0.5620 0.00000
109 0.5852 0.00000
110 0.6241 0.00000
111 0.6739 0.00000
112 0.6761 0.00000
113 0.7031 0.00000
114 0.7237 0.00000
115 0.7625 0.00000
116 0.8059 0.00000
117 0.8146 0.00000
118 0.8374 0.00000
119 0.8515 0.00000
120 0.8806 0.00000
121 0.9102 0.00000
122 0.9325 0.00000
123 0.9726 0.00000
124 1.0589 0.00000
125 1.0796 0.00000
126 1.0883 0.00000
127 1.1201 0.00000
128 1.1358 0.00000
129 1.1510 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.101 0.203 -0.040 0.015 0.032 -0.006
-3.066 1.326 -0.075 -0.159 0.038 -0.008 -0.018 0.004
0.101 -0.075 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.203 -0.159 -0.001 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.598 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4833.92675 4659.39504 5859.64104 715.03547 -476.85292 1201.16503
Hartree 6773.46556 6794.62941 8140.81126 624.84082 -406.42320 1168.15796
E(xc) -724.32653 -724.75338 -724.61523 0.28603 -0.32148 0.08533
Local -13594.72229-13444.56439-15972.74712 -1334.01249 861.94306 -2372.57899
n-local -63.77991 -62.10296 -63.12958 -1.54490 0.09827 -3.77217
augment 10.70171 10.13573 9.99903 -0.26948 1.39560 0.08858
Kinetic 2747.87674 2744.16268 2728.39772 -3.14084 21.35418 7.14924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0952249 -10.3351105 -8.8801282 1.1946007 1.1935246 0.2949846
in kB -0.7290307 -1.8398533 -1.5808378 0.2126625 0.2124709 0.0525131
external PRESSURE = -1.3832406 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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0.637E+02 0.184E+03 0.284E+02 -.634E+02 -.181E+03 -.281E+02 -.304E+00 -.305E+01 -.261E+00 0.519E-04 -.850E-05 0.181E-04
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0.493E+02 -.843E+02 -.117E+03 -.459E+02 0.852E+02 0.117E+03 -.493E+01 -.620E+00 0.153E+00 -.641E-04 0.190E-04 -.218E-04
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0.656E+02 -.600E+02 0.934E+02 -.701E+02 0.640E+02 -.991E+02 0.458E+01 -.399E+01 0.566E+01 -.381E-04 0.200E-04 -.523E-04
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-.133E+02 0.449E+02 -.338E+02 0.158E+02 -.463E+02 0.350E+02 -.246E+01 0.146E+01 -.120E+01 -.153E-04 0.270E-04 -.228E-04
0.883E+02 -.193E+02 -.268E+02 -.952E+02 0.216E+02 0.257E+02 0.682E+01 -.228E+01 0.115E+01 0.526E-04 -.798E-05 0.118E-04
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-.391E+02 -.626E+02 0.761E+02 0.419E+02 0.690E+02 -.788E+02 -.300E+01 -.663E+01 0.284E+01 0.325E-04 0.780E-04 -.472E-04
0.148E+02 -.524E+01 -.861E+02 -.151E+02 0.410E+01 0.924E+02 0.796E+00 0.134E+01 -.548E+01 -.112E-04 0.196E-04 -.193E-04
0.285E+02 0.276E+02 -.115E+01 -.315E+02 -.320E+02 -.126E+01 0.274E+01 0.422E+01 0.226E+01 -.271E-04 0.373E-04 -.236E-05
0.397E+02 -.685E+02 -.959E+01 -.418E+02 0.723E+02 0.872E+01 0.252E+01 -.421E+01 0.112E+01 -.666E-05 -.354E-04 0.617E-05
0.103E+02 -.829E+02 0.141E+02 -.105E+02 0.879E+02 -.163E+02 0.176E+00 -.493E+01 0.214E+01 -.647E-05 -.232E-04 0.106E-04
0.317E+01 -.368E+02 -.737E+02 -.295E+01 0.373E+02 0.790E+02 -.224E+00 -.554E+00 -.532E+01 -.556E-05 -.218E-04 0.512E-04
0.611E+02 -.171E+02 -.129E+00 -.658E+02 0.148E+02 -.969E+00 0.474E+01 0.231E+01 0.110E+01 -.227E-04 -.340E-04 0.991E-05
-.367E+02 -.897E+02 0.871E+02 0.387E+02 0.960E+02 -.921E+02 -.204E+01 -.627E+01 0.502E+01 0.729E-05 0.432E-05 -.494E-04
-.386E+02 -.909E+02 -.711E+02 0.390E+02 0.970E+02 0.769E+02 -.346E+00 -.607E+01 -.570E+01 -.703E-05 -.828E-04 -.330E-04
-.492E+02 0.155E+02 0.521E+02 0.499E+02 -.157E+02 -.551E+02 -.733E+00 0.139E+00 0.297E+01 0.320E-04 0.335E-04 -.140E-04
-.739E+02 0.260E+02 -.192E+02 0.763E+02 -.268E+02 0.209E+02 -.244E+01 0.823E+00 -.170E+01 0.256E-04 0.106E-04 0.832E-05
0.354E+02 0.473E+02 0.144E+01 -.381E+02 -.487E+02 -.450E+00 0.264E+01 0.130E+01 -.978E+00 -.623E-04 0.392E-05 0.119E-04
0.469E+01 0.333E+01 0.547E+02 -.521E+01 -.162E+01 -.571E+02 0.553E+00 -.178E+01 0.244E+01 -.326E-04 0.392E-04 -.163E-04
0.310E+02 -.291E+00 -.324E+02 -.334E+02 0.238E+01 0.327E+02 0.234E+01 -.204E+01 -.247E+00 -.235E-04 0.191E-04 0.171E-05
0.158E+02 0.599E+02 -.262E+02 -.169E+02 -.628E+02 0.266E+02 0.109E+01 0.286E+01 -.430E+00 -.145E-04 0.235E-05 0.127E-05
-.309E+02 -.567E+02 -.568E+02 0.322E+02 0.633E+02 0.585E+02 -.130E+01 -.675E+01 -.168E+01 -.270E-05 0.276E-05 -.590E-05
-.775E+02 0.576E+02 -.458E+02 0.828E+02 -.616E+02 0.472E+02 -.556E+01 0.405E+01 -.149E+01 -.397E-05 0.205E-04 -.135E-04
-.721E+02 0.122E+02 0.655E+02 0.774E+02 -.106E+02 -.704E+02 -.522E+01 -.158E+01 0.481E+01 0.571E-04 0.382E-04 -.362E-04
-.366E+02 0.845E+02 -.331E+02 0.386E+02 -.901E+02 0.376E+02 -.198E+01 0.545E+01 -.440E+01 0.154E-04 -.311E-04 0.538E-04
-----------------------------------------------------------------------------------------------
0.329E+02 -.572E+02 -.317E+02 0.448E-12 -.497E-12 0.711E-14 -.328E+02 0.571E+02 0.317E+02 0.146E-04 0.940E-03 0.551E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.62979 10.51641 5.03482 0.022935 -0.022737 -0.028983
8.18919 7.91268 4.30140 0.004860 -0.018540 0.009368
4.28283 9.09143 3.55345 0.004320 -0.004762 -0.011648
19.18641 12.80311 7.15241 0.448635 0.237306 0.101116
16.44073 11.69318 7.28092 -1.558446 0.328571 -0.343070
17.67821 15.54307 7.15344 -0.002742 -0.036033 0.009514
8.24892 9.77561 4.40747 -0.002965 0.034358 0.021284
5.23012 10.68546 3.81857 0.009805 -0.014222 0.021866
10.99273 10.75726 5.54767 -0.015702 0.196278 -0.108383
13.59348 9.42207 5.51452 0.813577 0.452833 0.170500
11.41610 8.42402 7.42570 0.102513 -0.252775 -0.217062
18.03362 11.53371 6.46063 0.853163 0.203758 -0.543865
19.10784 14.53315 6.48422 -0.038371 0.016399 -0.095337
18.89691 8.46552 6.38428 0.156872 0.198729 0.003075
16.96198 6.43130 5.32727 -0.180353 0.328940 0.025237
16.79360 7.36101 8.24053 0.167972 -0.028515 0.385388
8.62531 10.43723 2.94042 -0.010264 -0.006338 -0.028076
9.44829 10.18465 5.47031 -0.098046 -0.041887 0.009031
5.96494 11.20440 2.40557 0.000121 0.014651 -0.013387
4.16927 11.90587 4.22324 -0.019857 0.017031 0.012773
17.90383 11.69021 4.80015 0.027272 0.193663 0.397014
18.58172 10.03045 6.79906 0.176765 -0.346291 -0.003098
18.97659 14.31647 4.82453 0.030600 0.013820 0.042828
20.53277 15.36166 6.71792 0.049544 0.011990 -0.026469
12.02865 9.50004 6.17576 -0.834052 -0.255107 0.305600
10.54791 9.17316 8.69674 -0.031019 -0.002103 0.083517
14.10831 11.08380 5.49826 1.211885 0.674974 -0.092397
17.54157 7.43209 6.66090 -0.098519 -0.204460 -0.277891
17.85728 7.73553 9.55252 0.160876 0.022241 0.004975
18.00316 5.18642 4.76429 -0.061122 -0.004521 -0.036670
6.28209 9.94347 5.91101 -0.009961 -0.003223 0.013968
6.86584 11.53255 5.39662 0.003895 0.013914 0.003128
7.86022 10.84028 2.47830 0.008769 -0.006140 0.005391
8.03454 7.45271 5.28865 -0.005293 -0.007019 0.009513
9.14052 7.53132 3.90050 0.002205 -0.002881 -0.003072
7.38604 7.57052 3.63142 -0.007545 0.002376 -0.006870
3.48761 9.21542 2.80221 -0.000118 0.001539 0.002043
3.81674 8.73638 4.48628 -0.000075 0.007153 -0.003719
4.95517 8.29530 3.19894 -0.008845 -0.001431 0.001766
5.40892 11.66431 1.75682 -0.001214 0.000320 0.002321
3.31734 11.66065 4.61457 0.004118 -0.010126 0.000506
11.48267 11.16015 4.20143 -0.049430 -0.029908 -0.010669
10.95867 11.93589 6.46260 0.009370 -0.023372 0.017674
14.38925 8.44266 6.34073 -0.087691 0.123686 -0.149076
13.73438 9.11418 4.09942 -0.123202 -0.482302 -0.670606
10.48032 7.43571 6.80917 0.009929 0.025221 0.044622
12.60796 7.73330 8.00054 -0.034257 0.035785 -0.000837
9.60381 9.50271 8.53058 -0.157047 0.046571 -0.019883
11.02712 9.77988 9.35265 0.059307 0.091834 0.119621
14.97081 11.35780 4.96849 -0.946529 -0.482313 -0.018950
14.28511 11.52901 6.40599 -0.619551 -0.143664 -0.103609
19.05072 12.83019 8.24880 0.017532 -0.017554 -0.064866
20.20249 12.42782 6.96881 0.276878 0.076419 0.011909
18.29002 12.53640 4.46634 -0.161943 -0.227594 0.116494
16.31419 11.45728 8.32529 0.423932 0.201735 0.815350
15.89716 10.86736 6.81648 -0.253991 -0.181353 -0.149323
15.87812 12.63074 7.02626 0.449200 -0.487030 0.256591
17.65451 16.55138 6.71274 0.009221 0.005513 -0.005517
17.73900 15.65314 8.24801 0.001010 0.005008 -0.009805
16.71515 15.06034 6.92620 0.017889 0.007164 0.000830
19.21652 15.06610 4.25635 -0.007066 -0.016590 0.004919
20.54404 16.06158 7.38672 0.002068 0.041546 0.029400
19.24667 8.37190 4.93172 -0.021180 -0.012648 0.030351
20.07654 8.06639 7.20594 -0.008627 -0.000152 -0.005936
15.70128 5.80555 5.82097 0.031425 -0.018056 0.009848
16.70793 7.30180 4.13576 0.033136 -0.070314 0.090208
15.68935 8.34882 8.35695 -0.059100 0.050851 0.017466
16.28397 5.97194 8.43068 -0.011708 0.002286 -0.030354
18.05435 8.71137 9.78350 -0.052206 -0.202720 -0.056213
18.67275 7.15207 9.75648 -0.203877 0.136579 -0.063176
18.74018 5.41139 4.10592 0.113416 0.023890 -0.110361
18.28821 4.43732 5.38335 0.066906 -0.180252 0.102176
-----------------------------------------------------------------------------------
total drift: 0.057246 -0.036295 0.022094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8660245684 eV
energy without entropy= -382.9162743221 energy(sigma->0) = -382.88277449
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.674 1.507 0.013 2.194
5 0.679 1.536 0.018 2.233
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.318 1.949
9 0.678 0.962 0.268 1.909
10 0.685 1.008 0.250 1.943
11 0.679 0.985 0.238 1.903
12 0.669 0.989 0.354 2.013
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.980 0.236 1.894
16 0.680 0.981 0.238 1.899
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.937 0.010 4.191
22 1.234 2.982 0.005 4.220
23 1.242 2.951 0.010 4.203
24 1.245 2.946 0.010 4.201
25 0.975 2.213 0.006 3.193
26 0.963 2.244 0.014 3.222
27 0.979 2.195 0.015 3.189
28 0.975 2.199 0.006 3.180
29 0.961 2.230 0.014 3.205
30 0.964 2.242 0.014 3.220
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.150
45 0.156 0.001 0.000 0.157
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.154 0.004 0.000 0.158
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.146 0.006 0.000 0.152
55 0.165 0.002 0.000 0.167
56 0.164 0.002 0.000 0.166
57 0.158 0.002 0.000 0.160
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
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 0.151
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.14 55.86 3.07 92.07
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 708.628
User time (sec): 633.463
System time (sec): 75.164
Elapsed time (sec): 709.372
Maximum memory used (kb): 1306824.
Average memory used (kb): N/A
Minor page faults: 376203
Major page faults: 0
Voluntary context switches: 12778