iterations/neb0_image09_iter69_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 12:57:42
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.524 0.342- 31 1.11 32 1.11 8 1.87 7 1.87
2 0.276 0.395 0.293- 36 1.08 34 1.09 35 1.10 7 1.82
3 0.145 0.454 0.242- 37 1.10 38 1.11 39 1.11 8 1.88
4 0.637 0.663 0.475- 52 1.19 13 1.73 12 2.03
5 0.547 0.585 0.498- 55 0.91 56 0.98 57 1.03 12 1.87
6 0.587 0.777 0.472- 58 1.06 60 1.07 59 1.09 13 1.64
7 0.277 0.486 0.301- 17 1.64 18 1.71 2 1.82 1 1.87
8 0.177 0.534 0.260- 19 1.68 20 1.68 1 1.87 3 1.88
9 0.373 0.543 0.378- 43 1.33 18 1.68 25 1.68
10 0.459 0.478 0.358- 45 1.16 27 1.39 44 1.44 25 1.83
11 0.382 0.417 0.502- 46 1.53 47 1.57 26 1.77 25 1.96
12 0.604 0.578 0.445- 22 1.62 21 1.77 5 1.87 4 2.03
13 0.630 0.740 0.423- 24 1.58 6 1.64 23 1.71 4 1.73
14 0.628 0.417 0.420- 64 1.48 63 1.50 22 1.71 28 1.74
15 0.563 0.324 0.351- 65 1.45 66 1.51 28 1.67 30 1.69
16 0.558 0.371 0.546- 67 1.44 68 1.50 29 1.71 28 1.75
17 0.290 0.520 0.205- 33 0.96 7 1.64
18 0.323 0.508 0.363- 9 1.68 7 1.71
19 0.201 0.560 0.165- 40 0.95 8 1.68
20 0.141 0.595 0.286- 41 0.95 8 1.68
21 0.599 0.586 0.327- 54 0.89 12 1.77
22 0.617 0.500 0.437- 12 1.62 14 1.71
23 0.633 0.712 0.316- 61 0.96 13 1.71
24 0.679 0.763 0.443- 62 1.06 13 1.58
25 0.404 0.477 0.410- 9 1.68 10 1.83 11 1.96
26 0.354 0.463 0.586- 49 1.05 48 1.09 11 1.77
27 0.466 0.542 0.387- 51 0.57 50 1.19 10 1.39
28 0.579 0.371 0.437- 15 1.67 14 1.74 16 1.75
29 0.593 0.386 0.633- 70 0.98 69 1.05 16 1.71
30 0.597 0.262 0.314- 72 1.01 71 1.02 15 1.69
31 0.211 0.497 0.400- 1 1.11
32 0.231 0.576 0.365- 1 1.11
33 0.266 0.541 0.172- 17 0.96
34 0.271 0.372 0.358- 2 1.09
35 0.308 0.377 0.266- 2 1.10
36 0.250 0.377 0.249- 2 1.08
37 0.119 0.459 0.191- 3 1.10
38 0.130 0.436 0.305- 3 1.11
39 0.169 0.415 0.219- 3 1.11
40 0.184 0.583 0.122- 19 0.95
41 0.113 0.583 0.314- 20 0.95
42 0.390 0.580 0.277-
43 0.369 0.594 0.436- 9 1.33
44 0.477 0.425 0.412- 10 1.44
45 0.456 0.461 0.284- 10 1.16
46 0.350 0.366 0.460- 11 1.53
47 0.427 0.386 0.536- 11 1.57
48 0.319 0.473 0.570- 26 1.09
49 0.376 0.488 0.629- 26 1.05
50 0.485 0.552 0.318- 27 1.19
51 0.454 0.558 0.407- 27 0.57
52 0.631 0.642 0.548- 4 1.19
53 0.670 0.614 0.443-
54 0.606 0.625 0.303- 21 0.89
55 0.540 0.572 0.554- 5 0.91
56 0.543 0.550 0.453- 5 0.98
57 0.537 0.633 0.486- 5 1.03
58 0.588 0.824 0.441- 6 1.06
59 0.589 0.782 0.544- 6 1.09
60 0.558 0.749 0.455- 6 1.07
61 0.637 0.753 0.284- 23 0.96
62 0.682 0.806 0.485- 24 1.06
63 0.639 0.420 0.322- 14 1.50
64 0.667 0.399 0.474- 14 1.48
65 0.522 0.294 0.384- 15 1.45
66 0.554 0.367 0.271- 15 1.51
67 0.521 0.417 0.550- 16 1.44
68 0.541 0.301 0.555- 16 1.50
69 0.599 0.436 0.649- 29 1.05
70 0.619 0.358 0.643- 29 0.98
71 0.621 0.272 0.268- 30 1.02
72 0.605 0.223 0.353- 30 1.01
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.223907380 0.524420300 0.341596090
0.275985580 0.395420210 0.292977050
0.145458610 0.454114450 0.241660690
0.637086150 0.663053280 0.474764510
0.547322470 0.584812520 0.497820300
0.587180630 0.776545240 0.472229270
0.277277790 0.486432890 0.301113520
0.177037050 0.534019600 0.260221780
0.373046030 0.543344470 0.377757540
0.459224510 0.477589350 0.357658210
0.381569610 0.416844280 0.501909800
0.603644460 0.577949980 0.444556680
0.629662490 0.739905270 0.423267870
0.627830930 0.416762770 0.420146690
0.562915560 0.323503870 0.351421000
0.557669760 0.370691940 0.545538200
0.289847200 0.520031140 0.204547010
0.322748740 0.508430820 0.363002520
0.201406170 0.560101310 0.165349300
0.140506750 0.594991960 0.286086200
0.598858620 0.586079010 0.327121030
0.616957070 0.499758660 0.436971720
0.632519900 0.712278040 0.315804840
0.678931450 0.763138470 0.443044250
0.404199940 0.477483460 0.409630030
0.353913460 0.463397110 0.585876990
0.466349510 0.542455070 0.386767310
0.579328340 0.371164650 0.436890500
0.592929740 0.386141040 0.632562180
0.596821300 0.261786390 0.314200130
0.211337840 0.496605110 0.400076880
0.231238400 0.576100120 0.364594150
0.266224910 0.541412820 0.171940530
0.271206120 0.371869040 0.357646590
0.307742910 0.377133020 0.266403900
0.250190390 0.377355710 0.248713920
0.118848730 0.459094240 0.191299320
0.130430380 0.436145630 0.304518050
0.168696970 0.414730370 0.218708670
0.183854710 0.583095130 0.121984090
0.113283550 0.582827950 0.313959240
0.389599970 0.580152210 0.276982060
0.369198000 0.593545200 0.435618900
0.477177380 0.425037590 0.412121330
0.456329630 0.461182530 0.283982870
0.350277880 0.365804570 0.459614480
0.426588030 0.386339470 0.535848970
0.319123350 0.472513440 0.569932900
0.375922580 0.487696790 0.629476630
0.485308310 0.551977590 0.318143840
0.453831390 0.557914200 0.407103410
0.630624470 0.642491190 0.548364020
0.670481120 0.613659310 0.442868450
0.605523210 0.625494490 0.302583730
0.540495120 0.572337470 0.554246250
0.542882480 0.549536480 0.452945550
0.537243680 0.633043920 0.486400460
0.588187750 0.824354780 0.441126960
0.589220280 0.781667070 0.544456500
0.557787200 0.749386930 0.455289690
0.637404590 0.753423470 0.284204910
0.681962970 0.805566330 0.485094720
0.638837860 0.419620840 0.322495990
0.667431540 0.399179710 0.474493820
0.522059350 0.293782830 0.384151460
0.553614020 0.366656220 0.271086370
0.520677600 0.416529110 0.550119480
0.540617840 0.300625010 0.554914630
0.598953110 0.436091980 0.649282190
0.619020500 0.358016410 0.643178360
0.620761520 0.271753680 0.268241260
0.605343010 0.222905490 0.353099330
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)
0.22390738 0.52442030 0.34159609
0.27598558 0.39542021 0.29297705
0.14545861 0.45411445 0.24166069
0.63708615 0.66305328 0.47476451
0.54732247 0.58481252 0.49782030
0.58718063 0.77654524 0.47222927
0.27727779 0.48643289 0.30111352
0.17703705 0.53401960 0.26022178
0.37304603 0.54334447 0.37775754
0.45922451 0.47758935 0.35765821
0.38156961 0.41684428 0.50190980
0.60364446 0.57794998 0.44455668
0.62966249 0.73990527 0.42326787
0.62783093 0.41676277 0.42014669
0.56291556 0.32350387 0.35142100
0.55766976 0.37069194 0.54553820
0.28984720 0.52003114 0.20454701
0.32274874 0.50843082 0.36300252
0.20140617 0.56010131 0.16534930
0.14050675 0.59499196 0.28608620
0.59885862 0.58607901 0.32712103
0.61695707 0.49975866 0.43697172
0.63251990 0.71227804 0.31580484
0.67893145 0.76313847 0.44304425
0.40419994 0.47748346 0.40963003
0.35391346 0.46339711 0.58587699
0.46634951 0.54245507 0.38676731
0.57932834 0.37116465 0.43689050
0.59292974 0.38614104 0.63256218
0.59682130 0.26178639 0.31420013
0.21133784 0.49660511 0.40007688
0.23123840 0.57610012 0.36459415
0.26622491 0.54141282 0.17194053
0.27120612 0.37186904 0.35764659
0.30774291 0.37713302 0.26640390
0.25019039 0.37735571 0.24871392
0.11884873 0.45909424 0.19129932
0.13043038 0.43614563 0.30451805
0.16869697 0.41473037 0.21870867
0.18385471 0.58309513 0.12198409
0.11328355 0.58282795 0.31395924
0.38959997 0.58015221 0.27698206
0.36919800 0.59354520 0.43561890
0.47717738 0.42503759 0.41212133
0.45632963 0.46118253 0.28398287
0.35027788 0.36580457 0.45961448
0.42658803 0.38633947 0.53584897
0.31912335 0.47251344 0.56993290
0.37592258 0.48769679 0.62947663
0.48530831 0.55197759 0.31814384
0.45383139 0.55791420 0.40710341
0.63062447 0.64249119 0.54836402
0.67048112 0.61365931 0.44286845
0.60552321 0.62549449 0.30258373
0.54049512 0.57233747 0.55424625
0.54288248 0.54953648 0.45294555
0.53724368 0.63304392 0.48640046
0.58818775 0.82435478 0.44112696
0.58922028 0.78166707 0.54445650
0.55778720 0.74938693 0.45528969
0.63740459 0.75342347 0.28420491
0.68196297 0.80556633 0.48509472
0.63883786 0.41962084 0.32249599
0.66743154 0.39917971 0.47449382
0.52205935 0.29378283 0.38415146
0.55361402 0.36665622 0.27108637
0.52067760 0.41652911 0.55011948
0.54061784 0.30062501 0.55491463
0.59895311 0.43609198 0.64928219
0.61902050 0.35801641 0.64317836
0.62076152 0.27175368 0.26824126
0.60534301 0.22290549 0.35309933
position of ions in cartesian coordinates (Angst):
6.71722140 10.48840600 5.12394135
8.27956740 7.90840420 4.39465575
4.36375830 9.08228900 3.62491035
19.11258450 13.26106560 7.12146765
16.41967410 11.69625040 7.46730450
17.61541890 15.53090480 7.08343905
8.31833370 9.72865780 4.51670280
5.31111150 10.68039200 3.90332670
11.19138090 10.86688940 5.66636310
13.77673530 9.55178700 5.36487315
11.44708830 8.33688560 7.52864700
18.10933380 11.55899960 6.66835020
18.88987470 14.79810540 6.34901805
18.83492790 8.33525540 6.30220035
16.88746680 6.47007740 5.27131500
16.73009280 7.41383880 8.18307300
8.69541600 10.40062280 3.06820515
9.68246220 10.16861640 5.44503780
6.04218510 11.20202620 2.48023950
4.21520250 11.89983920 4.29129300
17.96575860 11.72158020 4.90681545
18.50871210 9.99517320 6.55457580
18.97559700 14.24556080 4.73707260
20.36794350 15.26276940 6.64566375
12.12599820 9.54966920 6.14445045
10.61740380 9.26794220 8.78815485
13.99048530 10.84910140 5.80150965
17.37985020 7.42329300 6.55335750
17.78789220 7.72282080 9.48843270
17.90463900 5.23572780 4.71300195
6.34013520 9.93210220 6.00115320
6.93715200 11.52200240 5.46891225
7.98674730 10.82825640 2.57910795
8.13618360 7.43738080 5.36469885
9.23228730 7.54266040 3.99605850
7.50571170 7.54711420 3.73070880
3.56546190 9.18188480 2.86948980
3.91291140 8.72291260 4.56777075
5.06090910 8.29460740 3.28063005
5.51564130 11.66190260 1.82976135
3.39850650 11.65655900 4.70938860
11.68799910 11.60304420 4.15473090
11.07594000 11.87090400 6.53428350
14.31532140 8.50075180 6.18181995
13.68988890 9.22365060 4.25974305
10.50833640 7.31609140 6.89421720
12.79764090 7.72678940 8.03773455
9.57370050 9.45026880 8.54899350
11.27767740 9.75393580 9.44214945
14.55924930 11.03955180 4.77215760
13.61494170 11.15828400 6.10655115
18.91873410 12.84982380 8.22546030
20.11443360 12.27318620 6.64302675
18.16569630 12.50988980 4.53875595
16.21485360 11.44674940 8.31369375
16.28647440 10.99072960 6.79418325
16.11731040 12.66087840 7.29600690
17.64563250 16.48709560 6.61690440
17.67660840 15.63334140 8.16684750
16.73361600 14.98773860 6.82934535
19.12213770 15.06846940 4.26307365
20.45888910 16.11132660 7.27642080
19.16513580 8.39241680 4.83743985
20.02294620 7.98359420 7.11740730
15.66178050 5.87565660 5.76227190
16.60842060 7.33312440 4.06629555
15.62032800 8.33058220 8.25179220
16.21853520 6.01250020 8.32371945
17.96859330 8.72183960 9.73923285
18.57061500 7.16032820 9.64767540
18.62284560 5.43507360 4.02361890
18.16029030 4.45810980 5.29648995
--------------------------------------------------------------------------------------------------------
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 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 2397
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1505125E+04 (-0.4452857E+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 = 15779.59564048
-Hartree energ DENC = -21216.59844921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.57233539
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01985602
eigenvalues EBANDS = -1130.31421829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1505.12511657 eV
energy without entropy = 1505.10526054 energy(sigma->0) = 1505.11849789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1240903E+04 (-0.1167054E+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 = 15779.59564048
-Hartree energ DENC = -21216.59844921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.57233539
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01265068
eigenvalues EBANDS = -2371.18484204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 264.22198612 eV
energy without entropy = 264.23463680 energy(sigma->0) = 264.22620301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5982060E+03 (-0.5923583E+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 = 15779.59564048
-Hartree energ DENC = -21216.59844921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.57233539
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2969.41513391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.98405927 eV
energy without entropy = -333.99565508 energy(sigma->0) = -333.98792454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7821614E+02 (-0.7774570E+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 = 15779.59564048
-Hartree energ DENC = -21216.59844921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.57233539
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02556124
eigenvalues EBANDS = -3047.64523764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20019756 eV
energy without entropy = -412.22575880 energy(sigma->0) = -412.20871798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1910003E+01 (-0.1904040E+01)
number of electron 184.0000063 magnetization
augmentation part 8.5185374 magnetization
Broyden mixing:
rms(total) = 0.46828E+01 rms(broyden)= 0.46797E+01
rms(prec ) = 0.48535E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -21216.59844921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.57233539
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02554611
eigenvalues EBANDS = -3049.55522521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11020027 eV
energy without entropy = -414.13574638 energy(sigma->0) = -414.11871564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5477785E+02 (-0.1647410E+02)
number of electron 184.0000051 magnetization
augmentation part 6.5126041 magnetization
Broyden mixing:
rms(total) = 0.23237E+01 rms(broyden)= 0.23229E+01
rms(prec ) = 0.23625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -21678.24263613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.98505188
PAW double counting = 10552.12629867 -10407.22632357
entropy T*S EENTRO = 0.02625223
eigenvalues EBANDS = -2553.83833625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.33234709 eV
energy without entropy = -359.35859933 energy(sigma->0) = -359.34109784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3973446E+01 (-0.1753701E+01)
number of electron 184.0000047 magnetization
augmentation part 6.1740895 magnetization
Broyden mixing:
rms(total) = 0.11139E+01 rms(broyden)= 0.11134E+01
rms(prec ) = 0.11399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
1.2423 1.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -21829.77843363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37971938
PAW double counting = 16240.25829268 -16096.31533306
entropy T*S EENTRO = 0.02584055
eigenvalues EBANDS = -2405.76633288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.35890090 eV
energy without entropy = -355.38474144 energy(sigma->0) = -355.36751441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1554117E+01 (-0.2369436E+00)
number of electron 184.0000047 magnetization
augmentation part 6.2667283 magnetization
Broyden mixing:
rms(total) = 0.49329E+00 rms(broyden)= 0.49324E+00
rms(prec ) = 0.51334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.2691 1.0822 1.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -21900.72775981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.00755229
PAW double counting = 18550.94477634 -18407.29094368
entropy T*S EENTRO = 0.01225814
eigenvalues EBANDS = -2336.58801286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.80478351 eV
energy without entropy = -353.81704165 energy(sigma->0) = -353.80886956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7038466E+00 (-0.9198025E-01)
number of electron 184.0000047 magnetization
augmentation part 6.2332752 magnetization
Broyden mixing:
rms(total) = 0.10809E+00 rms(broyden)= 0.10802E+00
rms(prec ) = 0.12892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
2.2637 1.0424 1.0424 1.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -21996.44068357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 469.59865067
PAW double counting = 20665.50134860 -20522.25752506
entropy T*S EENTRO = 0.01404948
eigenvalues EBANDS = -2244.35412315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.10093696 eV
energy without entropy = -353.11498644 energy(sigma->0) = -353.10562012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6844452E-01 (-0.1324192E-01)
number of electron 184.0000047 magnetization
augmentation part 6.2263154 magnetization
Broyden mixing:
rms(total) = 0.77555E-01 rms(broyden)= 0.77534E-01
rms(prec ) = 0.95100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
2.1839 0.9073 1.1238 1.1238 1.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22019.52804306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.08285869
PAW double counting = 20743.31730506 -20599.99790558
entropy T*S EENTRO = 0.01816130
eigenvalues EBANDS = -2221.76221492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.03249244 eV
energy without entropy = -353.05065374 energy(sigma->0) = -353.03854620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4428383E-01 (-0.3639700E-02)
number of electron 184.0000047 magnetization
augmentation part 6.2269787 magnetization
Broyden mixing:
rms(total) = 0.39367E-01 rms(broyden)= 0.39354E-01
rms(prec ) = 0.57797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
2.2608 2.2608 0.9545 0.9545 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22040.90522361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.41745877
PAW double counting = 20782.62687595 -20639.22406903
entropy T*S EENTRO = 0.01983595
eigenvalues EBANDS = -2200.76043272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.98820861 eV
energy without entropy = -353.00804457 energy(sigma->0) = -352.99482060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2353986E-01 (-0.1549234E-02)
number of electron 184.0000047 magnetization
augmentation part 6.2221306 magnetization
Broyden mixing:
rms(total) = 0.24204E-01 rms(broyden)= 0.24200E-01
rms(prec ) = 0.39631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
2.7523 2.5637 1.1794 1.1794 0.9504 1.0359 1.0359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22060.91130004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.74241623
PAW double counting = 20789.53975337 -20646.09652257
entropy T*S EENTRO = 0.02291505
eigenvalues EBANDS = -2181.09927686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.96466875 eV
energy without entropy = -352.98758379 energy(sigma->0) = -352.97230710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5591753E-02 (-0.2497442E-02)
number of electron 184.0000047 magnetization
augmentation part 6.2182214 magnetization
Broyden mixing:
rms(total) = 0.17534E-01 rms(broyden)= 0.17524E-01
rms(prec ) = 0.25923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.8913 2.5700 1.2345 1.2345 1.0787 1.0787 1.0648 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22083.75795974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.02726471
PAW double counting = 20769.25000285 -20625.76630015
entropy T*S EENTRO = 0.02404042
eigenvalues EBANDS = -2158.57347116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.95907700 eV
energy without entropy = -352.98311742 energy(sigma->0) = -352.96709047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1102709E-01 (-0.1263888E-02)
number of electron 184.0000047 magnetization
augmentation part 6.2198176 magnetization
Broyden mixing:
rms(total) = 0.12851E-01 rms(broyden)= 0.12842E-01
rms(prec ) = 0.18927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
3.4247 2.4858 1.2621 1.2621 1.0685 1.0685 1.0731 1.0731 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22093.35981170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.08293969
PAW double counting = 20746.00000181 -20602.50633396
entropy T*S EENTRO = 0.02303655
eigenvalues EBANDS = -2149.04728253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.97010408 eV
energy without entropy = -352.99314063 energy(sigma->0) = -352.97778293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7196716E-02 (-0.4576665E-03)
number of electron 184.0000047 magnetization
augmentation part 6.2189711 magnetization
Broyden mixing:
rms(total) = 0.82593E-02 rms(broyden)= 0.82543E-02
rms(prec ) = 0.12592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
4.5949 2.4571 2.0927 1.1520 1.1520 1.0080 1.0080 0.9942 0.8818 0.8151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22101.37046849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.14989388
PAW double counting = 20737.65334356 -20594.15202710
entropy T*S EENTRO = 0.02381075
eigenvalues EBANDS = -2141.11919947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.97730080 eV
energy without entropy = -353.00111154 energy(sigma->0) = -352.98523771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9372465E-02 (-0.3069972E-03)
number of electron 184.0000047 magnetization
augmentation part 6.2179108 magnetization
Broyden mixing:
rms(total) = 0.54257E-02 rms(broyden)= 0.54227E-02
rms(prec ) = 0.77953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6878
5.4367 2.5511 2.3884 1.1209 1.1209 1.1763 1.0392 1.0392 0.9632 0.9632
0.7670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22109.43631665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.20532333
PAW double counting = 20730.72495487 -20587.22075350
entropy T*S EENTRO = 0.02379775
eigenvalues EBANDS = -2133.12102514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.98667326 eV
energy without entropy = -353.01047102 energy(sigma->0) = -352.99460585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1028909E-01 (-0.1533347E-03)
number of electron 184.0000047 magnetization
augmentation part 6.2172231 magnetization
Broyden mixing:
rms(total) = 0.49782E-02 rms(broyden)= 0.49754E-02
rms(prec ) = 0.61981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
6.0072 2.7300 2.3977 1.5127 1.2246 1.2246 0.9581 0.9581 0.9566 0.9566
0.7628 0.7628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22112.83764541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.21074695
PAW double counting = 20731.51341814 -20588.01055299
entropy T*S EENTRO = 0.02374338
eigenvalues EBANDS = -2129.73401850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.99696235 eV
energy without entropy = -353.02070573 energy(sigma->0) = -353.00487681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7883966E-02 (-0.4227264E-04)
number of electron 184.0000047 magnetization
augmentation part 6.2172235 magnetization
Broyden mixing:
rms(total) = 0.35185E-02 rms(broyden)= 0.35178E-02
rms(prec ) = 0.43278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7740
6.5691 3.0384 2.4373 2.0020 1.3071 1.0450 1.0450 1.0908 1.0908 0.8847
0.8847 0.8335 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22114.24477759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.20198148
PAW double counting = 20737.26889155 -20593.76492511
entropy T*S EENTRO = 0.02382648
eigenvalues EBANDS = -2128.32718920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.00484632 eV
energy without entropy = -353.02867279 energy(sigma->0) = -353.01278848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6857221E-02 (-0.5971169E-04)
number of electron 184.0000047 magnetization
augmentation part 6.2174710 magnetization
Broyden mixing:
rms(total) = 0.18628E-02 rms(broyden)= 0.18612E-02
rms(prec ) = 0.23589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8351
7.0971 3.6266 2.4073 2.4073 1.3457 1.1378 1.1378 0.9508 0.9508 1.0200
0.9910 0.9910 0.8144 0.8144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.12623409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.19312966
PAW double counting = 20743.80371865 -20600.29871916
entropy T*S EENTRO = 0.02377442
eigenvalues EBANDS = -2127.44471909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01170354 eV
energy without entropy = -353.03547796 energy(sigma->0) = -353.01962834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3484390E-02 (-0.2511611E-04)
number of electron 184.0000047 magnetization
augmentation part 6.2176356 magnetization
Broyden mixing:
rms(total) = 0.21789E-02 rms(broyden)= 0.21783E-02
rms(prec ) = 0.23807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8232
7.3980 3.8565 2.3694 2.3694 1.0247 1.0247 1.3182 1.3182 1.0794 1.0794
1.1095 0.8718 0.8718 0.8288 0.8288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.35338677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.18394252
PAW double counting = 20745.57787824 -20602.07231820
entropy T*S EENTRO = 0.02374268
eigenvalues EBANDS = -2127.21239247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01518793 eV
energy without entropy = -353.03893061 energy(sigma->0) = -353.02310215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8267919E-03 (-0.5007828E-05)
number of electron 184.0000047 magnetization
augmentation part 6.2173510 magnetization
Broyden mixing:
rms(total) = 0.97221E-03 rms(broyden)= 0.97157E-03
rms(prec ) = 0.11736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8523
7.7060 4.1850 2.4782 2.4782 1.4410 1.4410 1.0677 1.0677 1.1218 1.1218
1.0377 1.0377 0.8961 0.8961 0.8301 0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.54487342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.18478940
PAW double counting = 20744.55511509 -20601.05010488
entropy T*S EENTRO = 0.02376373
eigenvalues EBANDS = -2127.02205071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01601472 eV
energy without entropy = -353.03977845 energy(sigma->0) = -353.02393596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1001008E-02 (-0.4770289E-05)
number of electron 184.0000047 magnetization
augmentation part 6.2172670 magnetization
Broyden mixing:
rms(total) = 0.48790E-03 rms(broyden)= 0.48733E-03
rms(prec ) = 0.64583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8768
8.0542 4.7151 2.5481 2.5481 1.8622 1.0893 1.0893 1.0714 1.0714 1.1135
1.1135 1.1075 1.1075 0.8429 0.8429 0.8646 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.62749960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.18357225
PAW double counting = 20743.24346430 -20599.73848988
entropy T*S EENTRO = 0.02377748
eigenvalues EBANDS = -2126.93918636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01701573 eV
energy without entropy = -353.04079321 energy(sigma->0) = -353.02494155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4641172E-03 (-0.1439036E-05)
number of electron 184.0000047 magnetization
augmentation part 6.2172386 magnetization
Broyden mixing:
rms(total) = 0.34942E-03 rms(broyden)= 0.34931E-03
rms(prec ) = 0.45334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9193
8.2543 5.1295 2.7217 2.7217 1.8380 1.8380 1.0717 1.0717 1.0411 1.0411
1.0984 1.0984 1.0835 1.0137 1.0137 0.8622 0.8242 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.70374758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.18417529
PAW double counting = 20743.13941991 -20599.63458431
entropy T*S EENTRO = 0.02377012
eigenvalues EBANDS = -2126.86385934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01747984 eV
energy without entropy = -353.04124996 energy(sigma->0) = -353.02540322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3233951E-03 (-0.1338497E-05)
number of electron 184.0000047 magnetization
augmentation part 6.2172639 magnetization
Broyden mixing:
rms(total) = 0.19221E-03 rms(broyden)= 0.19213E-03
rms(prec ) = 0.25798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9237
8.4321 5.5023 3.0330 2.4094 2.1141 1.8003 1.1094 1.1094 1.0662 1.0662
1.1530 1.1530 1.0843 1.0289 1.0289 0.8996 0.8996 0.8299 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.72479085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.18389990
PAW double counting = 20742.37719970 -20598.87225900
entropy T*S EENTRO = 0.02377102
eigenvalues EBANDS = -2126.84297009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01780324 eV
energy without entropy = -353.04157426 energy(sigma->0) = -353.02572691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1037568E-03 (-0.3825180E-06)
number of electron 184.0000047 magnetization
augmentation part 6.2172690 magnetization
Broyden mixing:
rms(total) = 0.15942E-03 rms(broyden)= 0.15934E-03
rms(prec ) = 0.20152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9324
8.4147 5.7935 3.2502 2.3535 2.3535 1.6211 1.6211 1.0837 1.0837 1.0934
1.0934 1.1346 1.1346 1.2192 0.8330 0.8330 0.9451 0.9451 0.9979 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.73583570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.18399954
PAW double counting = 20742.45126165 -20598.94640594
entropy T*S EENTRO = 0.02376737
eigenvalues EBANDS = -2126.83203999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01790700 eV
energy without entropy = -353.04167436 energy(sigma->0) = -353.02582945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8398285E-04 (-0.3001597E-06)
number of electron 184.0000047 magnetization
augmentation part 6.2172506 magnetization
Broyden mixing:
rms(total) = 0.14018E-03 rms(broyden)= 0.14014E-03
rms(prec ) = 0.16101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9672
8.6325 6.1242 3.7266 2.5520 2.3437 2.1226 1.1092 1.1092 1.3619 1.3619
1.2097 1.2097 1.0486 1.0486 1.0325 1.0325 0.8315 0.8315 0.8845 0.8845
0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.74942613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.18423444
PAW double counting = 20742.50780889 -20599.00301622
entropy T*S EENTRO = 0.02376734
eigenvalues EBANDS = -2126.81870538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01799098 eV
energy without entropy = -353.04175832 energy(sigma->0) = -353.02591343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3644368E-04 (-0.1801417E-06)
number of electron 184.0000047 magnetization
augmentation part 6.2172529 magnetization
Broyden mixing:
rms(total) = 0.79809E-04 rms(broyden)= 0.79778E-04
rms(prec ) = 0.92945E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9599
8.6550 6.3109 3.9645 2.5285 2.5285 1.9402 1.3692 1.3692 1.1001 1.1001
1.3777 1.0510 1.0510 1.1185 1.1185 0.8327 0.8327 1.0696 1.0696 0.9386
0.9386 0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.75262053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.18402348
PAW double counting = 20742.47186031 -20598.96701719
entropy T*S EENTRO = 0.02376655
eigenvalues EBANDS = -2126.81538611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01802742 eV
energy without entropy = -353.04179397 energy(sigma->0) = -353.02594961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1275074E-04 (-0.8172856E-07)
number of electron 184.0000047 magnetization
augmentation part 6.2172697 magnetization
Broyden mixing:
rms(total) = 0.65883E-04 rms(broyden)= 0.65840E-04
rms(prec ) = 0.75165E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9802
8.7939 6.5175 4.3680 2.6980 2.5566 1.9135 1.9135 1.3297 1.3297 1.1103
1.1103 1.0647 1.0647 1.1891 1.1891 1.0465 1.0465 0.8331 0.8331 0.9029
0.9029 0.9451 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.75260795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.18393332
PAW double counting = 20742.46019759 -20598.95530313
entropy T*S EENTRO = 0.02376725
eigenvalues EBANDS = -2126.81537333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01804017 eV
energy without entropy = -353.04180742 energy(sigma->0) = -353.02596259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1167701E-04 (-0.4775549E-07)
number of electron 184.0000047 magnetization
augmentation part 6.2172708 magnetization
Broyden mixing:
rms(total) = 0.47897E-04 rms(broyden)= 0.47884E-04
rms(prec ) = 0.53560E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9754
8.8420 6.7790 4.6151 2.8375 2.3892 2.1153 1.6401 1.6401 1.2305 1.2305
1.1018 1.1018 1.0877 1.0877 1.2694 1.0889 1.0889 0.8320 0.8320 0.9810
0.9810 0.8917 0.8917 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.75502731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.18390551
PAW double counting = 20742.48466890 -20598.97977826
entropy T*S EENTRO = 0.02376769
eigenvalues EBANDS = -2126.81293445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01805185 eV
energy without entropy = -353.04181954 energy(sigma->0) = -353.02597441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4601143E-05 (-0.2027671E-07)
number of electron 184.0000047 magnetization
augmentation part 6.2172708 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15779.59564048
-Hartree energ DENC = -22115.75557911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.18388579
PAW double counting = 20742.49580938 -20598.99092001
entropy T*S EENTRO = 0.02376777
eigenvalues EBANDS = -2126.81236635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.01805645 eV
energy without entropy = -353.04182423 energy(sigma->0) = -353.02597904
--------------------------------------------------------------------------------------------------------
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 -57.6105 2 -57.3110 3 -57.9016 4 -57.6146 5 -57.0930
6 -58.4728 7 -92.8450 8 -93.5299 9 -92.5076 10 -91.8959
11 -93.0429 12 -93.2640 13 -93.1638 14 -93.5131 15 -92.6269
16 -92.9405 17 -79.0513 18 -78.8435 19 -80.2691 20 -80.1432
21 -78.5495 22 -79.7082 23 -80.3207 24 -80.2828 25 -70.8472
26 -72.3592 27 -73.8855 28 -72.2150 29 -72.7352 30 -72.4225
31 -41.6879 32 -41.5462 33 -43.3697 34 -41.3004 35 -41.1454
36 -41.4081 37 -41.6546 38 -41.6924 39 -41.6024 40 -44.7988
41 -44.8441 42 -38.5481 43 -40.6139 44 -39.1657 45 -42.8924
46 -39.8924 47 -39.6154 48 -42.6275 49 -42.9041 50 -43.4156
51 -64.5286 52 -41.0323 53 -40.3438 54 -44.0475 55 -43.7185
56 -42.8119 57 -42.0212 58 -43.0364 59 -42.6920 60 -42.8362
61 -44.8183 62 -43.8790 63 -39.9636 64 -40.4695 65 -39.7704
66 -39.6144 67 -40.1327 68 -39.6945 69 -43.1330 70 -43.8858
71 -43.1711 72 -43.3142
E-fermi : -4.2653 XC(G=0): -1.0168 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0693 2.00000
2 -24.9007 2.00000
3 -24.3924 2.00000
4 -24.3466 2.00000
5 -24.0684 2.00000
6 -23.8336 2.00000
7 -23.6757 2.00000
8 -23.0158 2.00000
9 -22.6338 2.00000
10 -20.9991 2.00000
11 -20.7183 2.00000
12 -20.0356 2.00000
13 -19.8737 2.00000
14 -18.4896 2.00000
15 -18.2258 2.00000
16 -17.5371 2.00000
17 -17.1666 2.00000
18 -16.6883 2.00000
19 -16.3051 2.00000
20 -15.7048 2.00000
21 -15.6366 2.00000
22 -13.7708 2.00000
23 -13.4912 2.00000
24 -13.1453 2.00000
25 -13.0079 2.00000
26 -12.7652 2.00000
27 -12.3953 2.00000
28 -12.3020 2.00000
29 -12.0528 2.00000
30 -11.9688 2.00000
31 -11.8794 2.00000
32 -11.7563 2.00000
33 -11.7218 2.00000
34 -11.6843 2.00000
35 -11.4405 2.00000
36 -11.2586 2.00000
37 -11.0031 2.00000
38 -10.8822 2.00000
39 -10.6666 2.00000
40 -10.5924 2.00000
41 -10.3537 2.00000
42 -10.1830 2.00000
43 -10.0121 2.00000
44 -9.9452 2.00000
45 -9.9396 2.00000
46 -9.8625 2.00000
47 -9.7452 2.00000
48 -9.6571 2.00000
49 -9.5839 2.00000
50 -9.3699 2.00000
51 -9.3356 2.00000
52 -9.1917 2.00000
53 -9.0693 2.00000
54 -8.9631 2.00000
55 -8.8731 2.00000
56 -8.7767 2.00000
57 -8.5838 2.00000
58 -8.5362 2.00000
59 -8.5270 2.00000
60 -8.3970 2.00000
61 -8.3210 2.00000
62 -8.1193 2.00000
63 -7.9966 2.00000
64 -7.9816 2.00000
65 -7.9381 2.00000
66 -7.7807 2.00000
67 -7.6693 2.00000
68 -7.6391 2.00000
69 -7.6136 2.00000
70 -7.5290 2.00000
71 -7.3964 2.00000
72 -7.2385 2.00000
73 -7.1531 2.00000
74 -7.0023 2.00000
75 -6.9513 2.00000
76 -6.9216 2.00000
77 -6.8490 2.00000
78 -6.7176 2.00000
79 -6.6042 2.00000
80 -6.5439 2.00000
81 -6.4459 2.00000
82 -6.2516 2.00000
83 -6.0780 2.00000
84 -6.0102 2.00000
85 -5.8631 2.00000
86 -5.7537 2.00000
87 -5.7200 2.00000
88 -5.6446 2.00000
89 -5.4937 2.00000
90 -5.1906 2.00000
91 -4.5644 2.05570
92 -4.4127 1.94430
93 -1.1654 -0.00000
94 -0.7402 -0.00000
95 -0.6857 -0.00000
96 -0.5347 -0.00000
97 -0.3960 -0.00000
98 -0.3612 -0.00000
99 -0.3192 -0.00000
100 -0.2115 -0.00000
101 0.0545 -0.00000
102 0.1043 -0.00000
103 0.1552 -0.00000
104 0.1648 -0.00000
105 0.2603 -0.00000
106 0.2942 -0.00000
107 0.3554 -0.00000
108 0.3915 -0.00000
109 0.4325 -0.00000
110 0.4722 -0.00000
111 0.5427 -0.00000
112 0.5759 -0.00000
113 0.6030 -0.00000
114 0.6493 -0.00000
115 0.6528 -0.00000
116 0.7049 -0.00000
117 0.7338 -0.00000
118 0.7404 -0.00000
119 0.7859 -0.00000
120 0.8098 -0.00000
121 0.8503 -0.00000
122 0.8765 -0.00000
123 0.9165 -0.00000
124 0.9327 -0.00000
125 0.9541 -0.00000
126 0.9678 -0.00000
127 1.0169 -0.00000
128 1.0498 -0.00000
129 1.0807 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.538 18.001 0.002 0.004 -0.002 -0.006 -0.013 0.006
0.001 0.002 -4.318 0.002 -0.002 8.450 -0.003 0.004
0.003 0.004 0.002 -4.315 0.001 -0.003 8.444 -0.002
-0.001 -0.002 -0.002 0.001 -4.312 0.004 -0.002 8.439
-0.004 -0.006 8.450 -0.003 0.004 -18.670 0.006 -0.008
-0.010 -0.013 -0.003 8.444 -0.002 0.006 -18.660 0.003
0.004 0.006 0.004 -0.002 8.439 -0.008 0.003 -18.650
total augmentation occupancy for first ion, spin component: 1
7.198 -3.042 0.093 0.197 -0.040 0.014 0.030 -0.007
-3.042 1.315 -0.075 -0.159 0.044 -0.008 -0.017 0.005
0.093 -0.075 1.584 0.003 -0.007 0.137 -0.003 0.004
0.197 -0.159 0.003 1.582 -0.013 -0.003 0.129 -0.003
-0.040 0.044 -0.007 -0.013 1.592 0.004 -0.003 0.124
0.014 -0.008 0.137 -0.003 0.004 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.129 -0.003 -0.001 0.011 -0.000
-0.007 0.005 0.004 -0.003 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 4733.81914 5109.27002 5936.49394 641.70067 -319.77302 1004.57137
Hartree 6747.25804 7093.63277 8274.86748 638.65795 -344.51440 1042.46128
E(xc) -728.35696 -729.15555 -728.99919 0.28791 -0.91190 -0.33023
Local -13465.22260-14151.99040-16179.20817 -1306.64568 659.67185 -2080.01848
n-local -69.07618 -48.70748 -60.74363 -6.08861 14.35169 -3.08144
augment 10.58858 7.95423 9.55900 0.96212 0.51129 0.70806
Kinetic 2790.24357 2757.88677 2760.16297 15.22190 16.73572 20.04827
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 32.0163304 51.6530971 24.8951445 -15.9037488 26.0712437 -15.6411716
in kB 5.6995376 9.1952690 4.4318262 -2.8311807 4.6411951 -2.7844367
external PRESSURE = 6.4422110 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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0.491E+01 0.357E+01 0.563E+02 -.538E+01 -.201E+01 -.585E+02 0.607E+00 -.170E+01 0.238E+01 0.104E-04 -.449E-06 0.255E-05
0.306E+02 0.754E+00 -.323E+02 -.338E+02 0.207E+01 0.326E+02 0.271E+01 -.210E+01 -.882E-01 0.134E-04 0.851E-06 -.997E-05
0.155E+02 0.611E+02 -.263E+02 -.166E+02 -.639E+02 0.267E+02 0.108E+01 0.283E+01 -.268E+00 0.149E-04 0.233E-05 -.175E-04
-.303E+02 -.552E+02 -.571E+02 0.313E+02 0.604E+02 0.586E+02 -.104E+01 -.629E+01 -.165E+01 0.196E-05 -.261E-04 -.145E-04
-.813E+02 0.603E+02 -.445E+02 0.894E+02 -.662E+02 0.464E+02 -.652E+01 0.479E+01 -.142E+01 -.145E-04 0.193E-04 -.251E-04
-.709E+02 0.144E+02 0.680E+02 0.760E+02 -.130E+02 -.731E+02 -.505E+01 -.141E+01 0.499E+01 -.184E-04 0.151E-04 0.352E-04
-.350E+02 0.880E+02 -.310E+02 0.369E+02 -.943E+02 0.355E+02 -.182E+01 0.582E+01 -.429E+01 -.784E-05 0.582E-04 -.174E-04
-----------------------------------------------------------------------------------------------
0.424E+02 -.597E+02 0.764E+01 0.639E-12 0.242E-12 -.711E-13 -.424E+02 0.597E+02 -.766E+01 0.604E-03 -.532E-03 -.636E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71722 10.48841 5.12394 -0.306297 0.304707 0.246094
8.27957 7.90840 4.39466 0.309033 -0.463946 0.191980
4.36376 9.08229 3.62491 0.151160 -0.130853 0.062052
19.11258 13.26107 7.12147 0.864548 -10.261956 2.273478
16.41967 11.69625 7.46730 5.306460 3.434362 -6.072301
17.61542 15.53090 7.08344 -3.554099 2.743809 2.065682
8.31833 9.72866 4.51670 1.969025 1.424307 0.446836
5.31111 10.68039 3.90333 -0.262111 0.189424 -0.354845
11.19138 10.86689 5.66636 -1.263490 -2.663367 -4.828797
13.77674 9.55179 5.36487 -5.816933 -16.653375 8.331828
11.44709 8.33689 7.52865 1.363290 1.944970 -1.507376
18.10933 11.55900 6.66835 0.150394 2.953975 -3.055234
18.88987 14.79811 6.34902 3.705431 -5.460057 -2.939185
18.83493 8.33526 6.30220 -0.485582 2.368699 -0.634259
16.88747 6.47008 5.27132 -1.233260 -0.154504 -1.668184
16.73009 7.41384 8.18307 -0.391743 -1.386620 -0.355099
8.69542 10.40062 3.06821 0.448235 -0.203215 -0.269907
9.68246 10.16862 5.44504 -1.499176 0.112362 -0.210961
6.04219 11.20203 2.48024 0.387574 -0.421003 0.811462
4.21520 11.89984 4.29129 1.327201 0.011524 -0.503921
17.96576 11.72158 4.90682 -1.744976 -5.019667 3.794756
18.50871 9.99517 6.55458 0.880853 -1.708085 1.429195
18.97560 14.24556 4.73707 -0.889828 1.328084 0.798371
20.36794 15.26277 6.64566 3.319046 5.904572 2.186673
12.12600 9.54967 6.14445 -0.334272 -2.785771 1.621423
10.61740 9.26794 8.78815 -0.323451 -1.182105 -1.417758
13.99049 10.84910 5.80151 76.882514 -40.993312 -56.619156
17.37985 7.42329 6.55336 1.899515 1.453921 1.619067
17.78789 7.72282 9.48843 -1.125193 2.462211 -0.094332
17.90464 5.23573 4.71300 0.486492 -0.140413 -0.505971
6.34014 9.93210 6.00115 -0.012008 0.059853 0.004895
6.93715 11.52200 5.46891 0.047492 -0.219741 -0.004023
7.98675 10.82826 2.57911 -0.611253 0.271095 -0.358561
8.13618 7.43738 5.36470 -0.069495 -0.229082 0.385456
9.23229 7.54266 3.99606 0.180439 0.030270 -0.033042
7.50571 7.54711 3.73071 -0.517292 -0.130828 -0.365242
3.56546 9.18188 2.86949 0.088960 0.031486 0.094685
3.91291 8.72291 4.56777 -0.004361 0.024260 -0.114749
5.06091 8.29461 3.28063 -0.139698 0.102934 0.033874
5.51564 11.66190 1.82976 -0.496982 0.367141 -0.469329
3.39851 11.65656 4.70939 -0.908451 -0.314701 0.480322
11.68800 11.60304 4.15473 -0.488303 -1.047356 1.995035
11.07594 11.87090 6.53428 -0.317229 2.960666 2.560343
14.31532 8.50075 6.18182 1.132424 -1.261501 0.208017
13.68989 9.22365 4.25974 -0.362651 -3.128130 -12.317262
10.50834 7.31609 6.89422 0.290926 0.371612 0.400908
12.79764 7.72679 8.03773 -1.125598 0.301103 -0.170734
9.57370 9.45027 8.54899 2.547952 0.355364 1.300226
11.27768 9.75394 9.44215 -1.764334 -0.012500 -0.606669
14.55925 11.03955 4.77216 -1.346741 2.085213 3.556896
13.61494 11.15828 6.10655 -69.493426 60.793808 57.130893
18.91873 12.84982 8.22546 0.947537 1.728397 -1.520300
20.11443 12.27319 6.64303 -1.811130 3.147393 1.342621
18.16570 12.50989 4.53876 1.202388 4.794169 -1.929805
16.21485 11.44675 8.31369 -2.112732 -3.312788 10.029826
16.28647 10.99073 6.79418 -2.921706 -3.326383 -3.307625
16.11731 12.66088 7.29601 -1.174105 2.272919 -1.036286
17.64563 16.48710 6.61690 -0.932957 1.684806 -0.209690
17.67661 15.63334 8.16685 0.167113 0.035644 0.121354
16.73362 14.98774 6.82935 -1.162368 -0.181192 -0.267095
19.12214 15.06847 4.26307 0.274965 0.376023 -1.280526
20.45889 16.11133 7.27642 0.022782 -2.435031 -1.965774
19.16514 8.39242 4.83744 0.057789 -0.536278 0.166701
20.02295 7.98359 7.11741 -0.048373 -0.153118 0.159950
15.66178 5.87566 5.76227 -0.724500 -0.486098 0.153892
16.60842 7.33312 4.06630 0.138345 -0.146076 0.165601
15.62033 8.33058 8.25179 -0.524754 0.723973 0.214496
16.21854 6.01250 8.32372 0.019960 0.047874 0.144969
17.96859 8.72184 9.73923 -0.081347 -1.088019 -0.165709
18.57061 7.16033 9.64768 1.614637 -1.082293 0.421803
18.62285 5.43507 4.02362 0.047603 -0.044411 -0.059670
18.16029 4.45811 5.29649 0.150121 -0.439152 0.267718
-----------------------------------------------------------------------------------
total drift: 0.001846 -0.005472 -0.023907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -353.0180564508 eV
energy without entropy= -353.0418242251 energy(sigma->0) = -353.02597904
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.487 0.013 2.171
2 0.677 1.533 0.018 2.228
3 0.671 1.497 0.017 2.184
4 0.698 1.340 0.009 2.047
5 0.709 1.697 0.027 2.433
6 0.690 1.627 0.020 2.337
7 0.667 0.955 0.327 1.948
8 0.669 0.941 0.306 1.916
9 0.688 0.972 0.282 1.942
10 0.794 1.336 0.486 2.617
11 0.673 0.879 0.169 1.722
12 0.662 0.882 0.306 1.849
13 0.710 1.120 0.436 2.266
14 0.674 0.936 0.246 1.857
15 0.686 1.036 0.279 2.001
16 0.685 1.003 0.245 1.932
17 1.243 2.968 0.011 4.221
18 1.233 2.946 0.004 4.183
19 1.241 2.960 0.010 4.211
20 1.244 2.950 0.011 4.205
21 1.245 2.966 0.012 4.223
22 1.231 2.968 0.004 4.203
23 1.261 2.916 0.012 4.189
24 1.263 2.916 0.010 4.189
25 0.980 2.138 0.006 3.125
26 0.945 2.184 0.010 3.139
27 1.079 2.681 0.028 3.788
28 0.979 2.226 0.007 3.212
29 0.966 2.245 0.014 3.226
30 0.965 2.255 0.014 3.235
31 0.159 0.002 0.000 0.162
32 0.157 0.002 0.000 0.159
33 0.155 0.006 0.000 0.161
34 0.164 0.002 0.000 0.167
35 0.162 0.002 0.000 0.164
36 0.166 0.002 0.000 0.168
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.162
40 0.159 0.006 0.000 0.165
41 0.161 0.006 0.000 0.168
42 0.130 0.000 0.000 0.131
43 0.174 0.001 0.000 0.175
44 0.162 0.001 0.000 0.163
45 0.208 0.001 0.000 0.210
46 0.146 0.001 0.000 0.147
47 0.142 0.001 0.000 0.142
48 0.141 0.003 0.000 0.144
49 0.149 0.004 0.000 0.153
50 0.125 0.002 0.000 0.127
51 0.404 0.025 0.002 0.431
52 0.144 0.002 0.000 0.146
53 0.116 0.001 0.000 0.117
54 0.182 0.009 0.001 0.191
55 0.213 0.005 0.000 0.218
56 0.189 0.004 0.000 0.193
57 0.178 0.003 0.000 0.181
58 0.168 0.003 0.000 0.171
59 0.160 0.002 0.000 0.162
60 0.166 0.003 0.000 0.168
61 0.161 0.006 0.000 0.167
62 0.133 0.004 0.000 0.137
63 0.150 0.001 0.000 0.151
64 0.152 0.001 0.000 0.153
65 0.158 0.001 0.000 0.159
66 0.150 0.001 0.000 0.151
67 0.157 0.001 0.000 0.158
68 0.152 0.001 0.000 0.153
69 0.154 0.004 0.000 0.157
70 0.172 0.005 0.000 0.177
71 0.161 0.004 0.000 0.165
72 0.164 0.004 0.000 0.169
--------------------------------------------------
tot 33.83 56.69 3.35 93.86
total amount of memory used by VASP MPI-rank0 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 665.784
User time (sec): 596.174
System time (sec): 69.611
Elapsed time (sec): 667.850
Maximum memory used (kb): 1292460.
Average memory used (kb): N/A
Minor page faults: 376167
Major page faults: 0
Voluntary context switches: 11932