iterations/neb0_image09_iter33_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 05:03:07
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 0.225 0.525 0.341- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.277 0.395 0.293- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.147 0.454 0.243- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.643 0.471- 53 1.11 52 1.11 12 1.83 13 1.86
5 0.551 0.585 0.496- 57 1.11 55 1.11 56 1.14 12 1.85
6 0.586 0.777 0.471- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.278 0.488 0.300- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.178 0.534 0.261- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.537 0.375- 42 1.49 43 1.51 18 1.65 25 1.75
10 0.453 0.469 0.362- 45 1.48 44 1.50 25 1.72 27 1.80
11 0.384 0.419 0.501- 47 1.50 46 1.50 26 1.73 25 1.76
12 0.603 0.580 0.431- 22 1.65 21 1.67 4 1.83 5 1.85
13 0.634 0.729 0.425- 24 1.66 23 1.68 4 1.86 6 1.89
14 0.627 0.424 0.420- 64 1.49 63 1.50 22 1.63 28 1.74
15 0.562 0.323 0.349- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.291 0.521 0.202- 33 0.98 7 1.65
18 0.317 0.510 0.372- 9 1.65 7 1.65
19 0.203 0.560 0.167- 40 0.97 8 1.68
20 0.143 0.594 0.288- 41 0.97 8 1.67
21 0.592 0.587 0.323- 54 0.97 12 1.67
22 0.619 0.502 0.447- 14 1.63 12 1.65
23 0.629 0.717 0.315- 61 0.97 13 1.68
24 0.681 0.772 0.440- 62 0.97 13 1.66
25 0.402 0.472 0.415- 10 1.72 9 1.75 11 1.76
26 0.355 0.458 0.587- 49 1.02 48 1.02 11 1.73
27 0.461 0.557 0.351- 51 1.03 50 1.09 10 1.80
28 0.581 0.372 0.438- 14 1.74 15 1.76 16 1.76
29 0.592 0.387 0.631- 70 1.01 69 1.02 16 1.72
30 0.596 0.260 0.311- 72 1.02 71 1.02 15 1.73
31 0.213 0.497 0.400- 1 1.10
32 0.233 0.576 0.366- 1 1.11
33 0.266 0.541 0.171- 17 0.98
34 0.272 0.372 0.359- 2 1.10
35 0.308 0.376 0.266- 2 1.10
36 0.250 0.378 0.248- 2 1.10
37 0.120 0.460 0.193- 3 1.10
38 0.131 0.436 0.305- 3 1.10
39 0.169 0.414 0.219- 3 1.10
40 0.184 0.583 0.123- 19 0.97
41 0.114 0.582 0.314- 20 0.97
42 0.385 0.557 0.285- 9 1.49
43 0.369 0.596 0.437- 9 1.51
44 0.482 0.429 0.422- 10 1.50
45 0.459 0.444 0.270- 10 1.48
46 0.352 0.369 0.462- 11 1.50
47 0.424 0.386 0.540- 11 1.50
48 0.323 0.475 0.575- 26 1.02
49 0.371 0.489 0.630- 26 1.02
50 0.494 0.566 0.325- 27 1.09
51 0.455 0.581 0.410- 27 1.03
52 0.633 0.642 0.543- 4 1.11
53 0.677 0.626 0.461- 4 1.11
54 0.604 0.626 0.293- 21 0.97
55 0.550 0.583 0.570- 5 1.11
56 0.541 0.535 0.467- 5 1.14
57 0.530 0.627 0.471- 5 1.11
58 0.585 0.828 0.441- 6 1.10
59 0.588 0.783 0.544- 6 1.10
60 0.553 0.754 0.456- 6 1.10
61 0.637 0.754 0.277- 23 0.97
62 0.681 0.805 0.487- 24 0.97
63 0.638 0.419 0.322- 14 1.50
64 0.666 0.403 0.475- 14 1.49
65 0.520 0.291 0.382- 15 1.49
66 0.553 0.366 0.270- 15 1.49
67 0.520 0.418 0.555- 16 1.49
68 0.539 0.299 0.556- 16 1.49
69 0.598 0.436 0.646- 29 1.02
70 0.619 0.358 0.645- 29 1.01
71 0.621 0.271 0.267- 30 1.02
72 0.606 0.222 0.352- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.224599550 0.525149310 0.341497800
0.276758960 0.394895940 0.293017860
0.146553850 0.453879340 0.242875700
0.642668270 0.643090560 0.471102930
0.551048760 0.585318690 0.495906410
0.585650120 0.777407820 0.470755500
0.278252310 0.488063030 0.299562440
0.178037840 0.533616360 0.260672160
0.368843460 0.537184610 0.374876460
0.452625290 0.468610600 0.361906970
0.383508830 0.419016740 0.501213820
0.603266420 0.580014010 0.431072000
0.634453330 0.728739880 0.425384700
0.626812400 0.423675830 0.419628220
0.561506400 0.322558520 0.349307460
0.556626690 0.368357890 0.544923200
0.291124480 0.520708490 0.201607790
0.317086450 0.509676720 0.371761260
0.202554570 0.559985400 0.166585010
0.142604490 0.594478670 0.287924560
0.591806430 0.587029540 0.322851610
0.618780700 0.501818850 0.446747820
0.629118360 0.716640920 0.315258680
0.681455910 0.771531330 0.440469600
0.401961760 0.471614600 0.414777160
0.354960290 0.457788480 0.587226060
0.460844840 0.557221230 0.351306470
0.580922280 0.372049910 0.437875250
0.592419920 0.387012650 0.630999890
0.596355360 0.259996560 0.311482880
0.213167420 0.496514280 0.400057650
0.232688490 0.575916980 0.365662430
0.265747510 0.541332070 0.171111280
0.271555950 0.371837320 0.358763030
0.308450940 0.375810510 0.266257940
0.249991140 0.377900510 0.248272710
0.120009550 0.460130280 0.192854520
0.130988590 0.436265100 0.305116370
0.168882950 0.413949390 0.219346120
0.183950950 0.582651880 0.123285180
0.114320260 0.581982650 0.314004040
0.384840300 0.556710710 0.284763560
0.369352180 0.596226260 0.437184400
0.482372090 0.428572650 0.422077540
0.458855940 0.443526010 0.270010520
0.352095410 0.368785760 0.461587350
0.423952980 0.385716390 0.539620670
0.323479650 0.474621700 0.575277950
0.371237200 0.488630550 0.630310060
0.494254660 0.565663070 0.324655110
0.454558430 0.581148790 0.410492250
0.633388980 0.642425930 0.542540530
0.677456450 0.626497170 0.460799920
0.603913200 0.626002220 0.293115260
0.550418890 0.582956630 0.569753150
0.540902960 0.535119600 0.466926580
0.529780950 0.626503930 0.470699840
0.584870720 0.827886480 0.441289660
0.587641710 0.783279800 0.543642980
0.553430250 0.753631300 0.455554830
0.636643290 0.753910320 0.276884600
0.681221480 0.805074840 0.486922210
0.637846780 0.418805360 0.322118940
0.665976620 0.403220100 0.474589250
0.519688430 0.290685160 0.382016270
0.553194030 0.365816210 0.269843390
0.520108570 0.418061260 0.554533090
0.539096930 0.298964240 0.555949370
0.598073360 0.435888800 0.646458310
0.619282330 0.358301630 0.645218250
0.620953010 0.271135270 0.267267850
0.605828030 0.222111400 0.352395450
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)
0.22459955 0.52514931 0.34149780
0.27675896 0.39489594 0.29301786
0.14655385 0.45387934 0.24287570
0.64266827 0.64309056 0.47110293
0.55104876 0.58531869 0.49590641
0.58565012 0.77740782 0.47075550
0.27825231 0.48806303 0.29956244
0.17803784 0.53361636 0.26067216
0.36884346 0.53718461 0.37487646
0.45262529 0.46861060 0.36190697
0.38350883 0.41901674 0.50121382
0.60326642 0.58001401 0.43107200
0.63445333 0.72873988 0.42538470
0.62681240 0.42367583 0.41962822
0.56150640 0.32255852 0.34930746
0.55662669 0.36835789 0.54492320
0.29112448 0.52070849 0.20160779
0.31708645 0.50967672 0.37176126
0.20255457 0.55998540 0.16658501
0.14260449 0.59447867 0.28792456
0.59180643 0.58702954 0.32285161
0.61878070 0.50181885 0.44674782
0.62911836 0.71664092 0.31525868
0.68145591 0.77153133 0.44046960
0.40196176 0.47161460 0.41477716
0.35496029 0.45778848 0.58722606
0.46084484 0.55722123 0.35130647
0.58092228 0.37204991 0.43787525
0.59241992 0.38701265 0.63099989
0.59635536 0.25999656 0.31148288
0.21316742 0.49651428 0.40005765
0.23268849 0.57591698 0.36566243
0.26574751 0.54133207 0.17111128
0.27155595 0.37183732 0.35876303
0.30845094 0.37581051 0.26625794
0.24999114 0.37790051 0.24827271
0.12000955 0.46013028 0.19285452
0.13098859 0.43626510 0.30511637
0.16888295 0.41394939 0.21934612
0.18395095 0.58265188 0.12328518
0.11432026 0.58198265 0.31400404
0.38484030 0.55671071 0.28476356
0.36935218 0.59622626 0.43718440
0.48237209 0.42857265 0.42207754
0.45885594 0.44352601 0.27001052
0.35209541 0.36878576 0.46158735
0.42395298 0.38571639 0.53962067
0.32347965 0.47462170 0.57527795
0.37123720 0.48863055 0.63031006
0.49425466 0.56566307 0.32465511
0.45455843 0.58114879 0.41049225
0.63338898 0.64242593 0.54254053
0.67745645 0.62649717 0.46079992
0.60391320 0.62600222 0.29311526
0.55041889 0.58295663 0.56975315
0.54090296 0.53511960 0.46692658
0.52978095 0.62650393 0.47069984
0.58487072 0.82788648 0.44128966
0.58764171 0.78327980 0.54364298
0.55343025 0.75363130 0.45555483
0.63664329 0.75391032 0.27688460
0.68122148 0.80507484 0.48692221
0.63784678 0.41880536 0.32211894
0.66597662 0.40322010 0.47458925
0.51968843 0.29068516 0.38201627
0.55319403 0.36581621 0.26984339
0.52010857 0.41806126 0.55453309
0.53909693 0.29896424 0.55594937
0.59807336 0.43588880 0.64645831
0.61928233 0.35830163 0.64521825
0.62095301 0.27113527 0.26726785
0.60582803 0.22211140 0.35239545
position of ions in cartesian coordinates (Angst):
6.73798650 10.50298620 5.12246700
8.30276880 7.89791880 4.39526790
4.39661550 9.07758680 3.64313550
19.28004810 12.86181120 7.06654395
16.53146280 11.70637380 7.43859615
17.56950360 15.54815640 7.06133250
8.34756930 9.76126060 4.49343660
5.34113520 10.67232720 3.91008240
11.06530380 10.74369220 5.62314690
13.57875870 9.37221200 5.42860455
11.50526490 8.38033480 7.51820730
18.09799260 11.60028020 6.46608000
19.03359990 14.57479760 6.38077050
18.80437200 8.47351660 6.29442330
16.84519200 6.45117040 5.23961190
16.69880070 7.36715780 8.17384800
8.73373440 10.41416980 3.02411685
9.51259350 10.19353440 5.57641890
6.07663710 11.19970800 2.49877515
4.27813470 11.88957340 4.31886840
17.75419290 11.74059080 4.84277415
18.56342100 10.03637700 6.70121730
18.87355080 14.33281840 4.72888020
20.44367730 15.43062660 6.60704400
12.05885280 9.43229200 6.22165740
10.64880870 9.15576960 8.80839090
13.82534520 11.14442460 5.26959705
17.42766840 7.44099820 6.56812875
17.77259760 7.74025300 9.46499835
17.89066080 5.19993120 4.67224320
6.39502260 9.93028560 6.00086475
6.98065470 11.51833960 5.48493645
7.97242530 10.82664140 2.56666920
8.14667850 7.43674640 5.38144545
9.25352820 7.51621020 3.99386910
7.49973420 7.55801020 3.72409065
3.60028650 9.20260560 2.89281780
3.92965770 8.72530200 4.57674555
5.06648850 8.27898780 3.29019180
5.51852850 11.65303760 1.84927770
3.42960780 11.63965300 4.71006060
11.54520900 11.13421420 4.27145340
11.08056540 11.92452520 6.55776600
14.47116270 8.57145300 6.33116310
13.76567820 8.87052020 4.05015780
10.56286230 7.37571520 6.92381025
12.71858940 7.71432780 8.09431005
9.70438950 9.49243400 8.62916925
11.13711600 9.77261100 9.45465090
14.82763980 11.31326140 4.86982665
13.63675290 11.62297580 6.15738375
19.00166940 12.84851860 8.13810795
20.32369350 12.52994340 6.91199880
18.11739600 12.52004440 4.39672890
16.51256670 11.65913260 8.54629725
16.22708880 10.70239200 7.00389870
15.89342850 12.53007860 7.06049760
17.54612160 16.55772960 6.61934490
17.62925130 15.66559600 8.15464470
16.60290750 15.07262600 6.83332245
19.09929870 15.07820640 4.15326900
20.43664440 16.10149680 7.30383315
19.13540340 8.37610720 4.83178410
19.97929860 8.06440200 7.11883875
15.59065290 5.81370320 5.73024405
16.59582090 7.31632420 4.04765085
15.60325710 8.36122520 8.31799635
16.17290790 5.97928480 8.33924055
17.94220080 8.71777600 9.69687465
18.57846990 7.16603260 9.67827375
18.62859030 5.42270540 4.00901775
18.17484090 4.44222800 5.28593175
--------------------------------------------------------------------------------------------------------
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 563046. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. 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 2412
Maximum index for augmentation-charges 1423 (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) : 0.1447424E+04 (-0.4424031E+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 = 15486.67284174
-Hartree energ DENC = -21005.66169984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27688524
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03141838
eigenvalues EBANDS = -1103.74580857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.42358913 eV
energy without entropy = 1447.39217075 energy(sigma->0) = 1447.41311633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1208490E+04 (-0.1134883E+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 = 15486.67284174
-Hartree energ DENC = -21005.66169984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27688524
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01650335
eigenvalues EBANDS = -2312.22106636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.93341631 eV
energy without entropy = 238.91691297 energy(sigma->0) = 238.92791520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5992718E+03 (-0.5949822E+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 = 15486.67284174
-Hartree energ DENC = -21005.66169984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27688524
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02818769
eigenvalues EBANDS = -2911.50457533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.33840831 eV
energy without entropy = -360.36659601 energy(sigma->0) = -360.34780421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7147183E+02 (-0.7122283E+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 = 15486.67284174
-Hartree energ DENC = -21005.66169984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27688524
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01892906
eigenvalues EBANDS = -2982.96715023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.81024185 eV
energy without entropy = -431.82917090 energy(sigma->0) = -431.81655153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1625615E+01 (-0.1622470E+01)
number of electron 184.0000028 magnetization
augmentation part 8.2650801 magnetization
Broyden mixing:
rms(total) = 0.42518E+01 rms(broyden)= 0.42493E+01
rms(prec ) = 0.44112E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21005.66169984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27688524
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01905415
eigenvalues EBANDS = -2984.59289073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.43585726 eV
energy without entropy = -433.45491141 energy(sigma->0) = -433.44220864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4549389E+02 (-0.1481612E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3613840 magnetization
Broyden mixing:
rms(total) = 0.20777E+01 rms(broyden)= 0.20769E+01
rms(prec ) = 0.21158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
1.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21432.85390328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.40383557
PAW double counting = 10117.21891933 -9971.70833170
entropy T*S EENTRO = 0.05537214
eigenvalues EBANDS = -2531.97240376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.94196436 eV
energy without entropy = -387.99733650 energy(sigma->0) = -387.96042174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3382364E+01 (-0.1324991E+01)
number of electron 184.0000034 magnetization
augmentation part 6.0838892 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
1.2824 1.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21574.08171560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38822051
PAW double counting = 14985.26437521 -14840.45225705
entropy T*S EENTRO = 0.03584329
eigenvalues EBANDS = -2394.62861384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.55960013 eV
energy without entropy = -384.59544342 energy(sigma->0) = -384.57154790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1456313E+01 (-0.2601550E+00)
number of electron 184.0000033 magnetization
augmentation part 6.1734129 magnetization
Broyden mixing:
rms(total) = 0.43624E+00 rms(broyden)= 0.43616E+00
rms(prec ) = 0.45541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
2.2407 1.0685 1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21649.40400081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38629426
PAW double counting = 17227.53497989 -17082.94224233
entropy T*S EENTRO = 0.03927353
eigenvalues EBANDS = -2321.63213895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10328708 eV
energy without entropy = -383.14256061 energy(sigma->0) = -383.11637826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5219619E+00 (-0.1522693E+00)
number of electron 184.0000033 magnetization
augmentation part 6.1487117 magnetization
Broyden mixing:
rms(total) = 0.13653E+00 rms(broyden)= 0.13639E+00
rms(prec ) = 0.15510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
2.2700 1.1310 0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21730.76164499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41369520
PAW double counting = 18877.44589602 -18733.14519808
entropy T*S EENTRO = 0.01891303
eigenvalues EBANDS = -2243.46753365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58132514 eV
energy without entropy = -382.60023816 energy(sigma->0) = -382.58762948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9796209E-01 (-0.1677575E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1393702 magnetization
Broyden mixing:
rms(total) = 0.11303E+00 rms(broyden)= 0.11296E+00
rms(prec ) = 0.13159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
2.2470 1.2286 0.8631 0.9586 0.9586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21749.41642702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90801141
PAW double counting = 18954.40560256 -18810.07895771
entropy T*S EENTRO = 0.05207768
eigenvalues EBANDS = -2225.26821732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.48336304 eV
energy without entropy = -382.53544073 energy(sigma->0) = -382.50072227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5565074E-02 (-0.6464634E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1411535 magnetization
Broyden mixing:
rms(total) = 0.89674E-01 rms(broyden)= 0.89479E-01
rms(prec ) = 0.10430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
2.2767 1.3804 1.0020 1.0020 0.6753 0.6753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21761.73151524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11133558
PAW double counting = 18960.68088774 -18816.31429628
entropy T*S EENTRO = 0.04057707
eigenvalues EBANDS = -2213.17933416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.47779797 eV
energy without entropy = -382.51837504 energy(sigma->0) = -382.49132366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3728219E-01 (-0.6213712E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1377184 magnetization
Broyden mixing:
rms(total) = 0.74539E-01 rms(broyden)= 0.74496E-01
rms(prec ) = 0.88296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
2.2199 1.5031 1.0670 1.0670 0.8513 0.6133 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21773.33517597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37344045
PAW double counting = 18992.40054527 -18848.01459204
entropy T*S EENTRO = 0.05617802
eigenvalues EBANDS = -2201.83545884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44051578 eV
energy without entropy = -382.49669380 energy(sigma->0) = -382.45924179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1605159E-01 (-0.3499235E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1338852 magnetization
Broyden mixing:
rms(total) = 0.50373E-01 rms(broyden)= 0.50343E-01
rms(prec ) = 0.63326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
2.2936 2.2936 1.0891 1.0891 0.7088 0.7088 0.7131 0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21782.35199249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50838569
PAW double counting = 18973.91489703 -18829.50410543
entropy T*S EENTRO = 0.05366061
eigenvalues EBANDS = -2192.95985695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42446419 eV
energy without entropy = -382.47812479 energy(sigma->0) = -382.44235106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1255128E-01 (-0.2373620E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1319353 magnetization
Broyden mixing:
rms(total) = 0.31322E-01 rms(broyden)= 0.31155E-01
rms(prec ) = 0.41571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
2.5495 2.5495 1.1272 1.1272 0.8894 0.8894 0.6752 0.6752 0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21800.56085246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76458226
PAW double counting = 18936.77066436 -18792.30968897
entropy T*S EENTRO = 0.05231215
eigenvalues EBANDS = -2175.04347759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41191291 eV
energy without entropy = -382.46422506 energy(sigma->0) = -382.42935030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6948874E-03 (-0.1503996E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1302687 magnetization
Broyden mixing:
rms(total) = 0.41988E-01 rms(broyden)= 0.41955E-01
rms(prec ) = 0.49242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
2.6919 2.6919 0.6990 0.6990 1.1334 1.1334 1.0123 0.7703 0.7703 0.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21812.95215626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95344995
PAW double counting = 18934.31886410 -18789.84055054
entropy T*S EENTRO = 0.05209673
eigenvalues EBANDS = -2162.85746934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41121803 eV
energy without entropy = -382.46331476 energy(sigma->0) = -382.42858360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2357914E-02 (-0.1407782E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1304237 magnetization
Broyden mixing:
rms(total) = 0.15504E-01 rms(broyden)= 0.15360E-01
rms(prec ) = 0.21736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
3.0208 2.5820 0.7109 0.7109 1.1175 1.1175 1.0069 0.8350 0.8350 0.6499
0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21821.03010930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04277022
PAW double counting = 18925.88226332 -18781.39494681
entropy T*S EENTRO = 0.05306525
eigenvalues EBANDS = -2154.88116597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41357594 eV
energy without entropy = -382.46664119 energy(sigma->0) = -382.43126436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5595580E-02 (-0.2855359E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1298831 magnetization
Broyden mixing:
rms(total) = 0.11531E-01 rms(broyden)= 0.11524E-01
rms(prec ) = 0.16956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
3.7986 2.5271 1.3358 1.3358 0.7036 0.7036 1.1045 1.1045 0.7624 0.7624
0.7734 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21826.50747406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08989807
PAW double counting = 18916.65553674 -18772.16236649
entropy T*S EENTRO = 0.05291034
eigenvalues EBANDS = -2149.46222346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41917152 eV
energy without entropy = -382.47208186 energy(sigma->0) = -382.43680830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1110995E-01 (-0.3784839E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1286121 magnetization
Broyden mixing:
rms(total) = 0.90046E-02 rms(broyden)= 0.89933E-02
rms(prec ) = 0.11734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
4.5885 2.4498 2.1922 1.0850 1.0850 1.0605 1.0605 0.7014 0.7014 0.6899
0.6899 0.6620 0.5240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21837.13279283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17307870
PAW double counting = 18903.22932630 -18758.72937974
entropy T*S EENTRO = 0.05280511
eigenvalues EBANDS = -2138.93786635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43028147 eV
energy without entropy = -382.48308659 energy(sigma->0) = -382.44788318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7692716E-02 (-0.1975625E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1292991 magnetization
Broyden mixing:
rms(total) = 0.15468E-01 rms(broyden)= 0.15433E-01
rms(prec ) = 0.17232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
4.9425 2.4308 2.4308 0.7031 0.7031 1.1404 0.9924 0.9924 0.8790 0.8790
0.7179 0.7179 0.5225 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21842.05066523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20021302
PAW double counting = 18900.72304737 -18756.22333726
entropy T*S EENTRO = 0.05422656
eigenvalues EBANDS = -2134.05600599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43797419 eV
energy without entropy = -382.49220075 energy(sigma->0) = -382.45604971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3661108E-02 (-0.6174854E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1290811 magnetization
Broyden mixing:
rms(total) = 0.63243E-02 rms(broyden)= 0.62950E-02
rms(prec ) = 0.73612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
5.0667 2.4697 2.4697 0.7026 0.7026 1.0326 1.0326 1.1202 0.9626 0.9626
0.7875 0.7875 0.5249 0.4786 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21843.42496976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20171462
PAW double counting = 18900.63253701 -18756.13341642
entropy T*S EENTRO = 0.05317752
eigenvalues EBANDS = -2132.68522560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44163530 eV
energy without entropy = -382.49481282 energy(sigma->0) = -382.45936114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4476658E-02 (-0.2574644E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1293437 magnetization
Broyden mixing:
rms(total) = 0.58867E-02 rms(broyden)= 0.58849E-02
rms(prec ) = 0.68759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
5.6724 2.5687 2.5687 2.1454 0.7022 0.7022 1.1241 1.1241 0.8661 0.8661
0.9568 0.9568 0.7018 0.7018 0.4974 0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21844.25026550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19741070
PAW double counting = 18904.62436257 -18760.12538409
entropy T*S EENTRO = 0.05353708
eigenvalues EBANDS = -2131.86032006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44611196 eV
energy without entropy = -382.49964904 energy(sigma->0) = -382.46395765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8452573E-02 (-0.7255934E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1292408 magnetization
Broyden mixing:
rms(total) = 0.33710E-02 rms(broyden)= 0.33536E-02
rms(prec ) = 0.38835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
6.6265 2.9564 2.2022 2.2022 0.7019 0.7019 1.0387 1.0387 1.1395 1.1395
0.8439 0.8439 0.9128 0.7077 0.6581 0.4977 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21845.95082675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18581101
PAW double counting = 18909.81824043 -18765.31813103
entropy T*S EENTRO = 0.05312069
eigenvalues EBANDS = -2130.15732621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45456453 eV
energy without entropy = -382.50768522 energy(sigma->0) = -382.47227143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1723312E-02 (-0.1129191E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1292432 magnetization
Broyden mixing:
rms(total) = 0.23766E-02 rms(broyden)= 0.23702E-02
rms(prec ) = 0.28188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
7.0010 3.1657 2.3212 1.9031 1.1425 1.1425 1.2069 1.2069 0.7019 0.7019
0.8582 0.8582 0.8621 0.8621 0.7286 0.6537 0.4983 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21846.58242488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18647243
PAW double counting = 18909.20846164 -18764.70795570
entropy T*S EENTRO = 0.05337700
eigenvalues EBANDS = -2129.52876567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45628784 eV
energy without entropy = -382.50966484 energy(sigma->0) = -382.47408017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1595626E-02 (-0.1025933E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1288394 magnetization
Broyden mixing:
rms(total) = 0.30605E-02 rms(broyden)= 0.30515E-02
rms(prec ) = 0.34687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
7.4720 3.6112 2.2848 2.2848 1.2504 1.2504 1.2638 1.2638 0.7020 0.7020
0.9944 0.9944 0.8404 0.8404 0.7502 0.7502 0.6368 0.5002 0.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21846.80671936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18479852
PAW double counting = 18909.81074423 -18765.31058648
entropy T*S EENTRO = 0.05306060
eigenvalues EBANDS = -2129.30372831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45788347 eV
energy without entropy = -382.51094406 energy(sigma->0) = -382.47557033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1933020E-02 (-0.1123144E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1289333 magnetization
Broyden mixing:
rms(total) = 0.10395E-02 rms(broyden)= 0.10351E-02
rms(prec ) = 0.12172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
7.6638 4.0259 2.3645 2.3645 1.4408 1.4408 0.7020 0.7020 1.1442 1.1442
0.8954 0.8954 1.0375 0.8674 0.8674 0.8046 0.8046 0.6395 0.4995 0.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21846.94627814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17995028
PAW double counting = 18911.02823016 -18766.52793462
entropy T*S EENTRO = 0.05322147
eigenvalues EBANDS = -2129.16155297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45981649 eV
energy without entropy = -382.51303795 energy(sigma->0) = -382.47755698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7488276E-03 (-0.2927749E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1289116 magnetization
Broyden mixing:
rms(total) = 0.76213E-03 rms(broyden)= 0.76156E-03
rms(prec ) = 0.89377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
7.9642 4.6266 2.5292 2.5292 1.8720 1.3525 1.1639 1.1639 0.7020 0.7020
1.1112 1.1112 1.0315 0.8406 0.8406 0.8222 0.7859 0.7859 0.6360 0.4996
0.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21847.01383571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17891142
PAW double counting = 18911.17500841 -18766.67476304
entropy T*S EENTRO = 0.05321201
eigenvalues EBANDS = -2129.09364575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46056531 eV
energy without entropy = -382.51377733 energy(sigma->0) = -382.47830265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6237100E-03 (-0.3142763E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1289464 magnetization
Broyden mixing:
rms(total) = 0.73587E-03 rms(broyden)= 0.73252E-03
rms(prec ) = 0.83380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
8.1902 5.0862 2.6182 2.6182 1.8302 1.1989 1.1989 0.7020 0.7020 1.1957
1.1957 1.2035 1.2035 0.8472 0.8472 0.8672 0.8672 0.7525 0.7525 0.6334
0.4996 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21847.05849383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17797875
PAW double counting = 18910.36072567 -18765.86042467
entropy T*S EENTRO = 0.05328193
eigenvalues EBANDS = -2129.04880421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46118902 eV
energy without entropy = -382.51447095 energy(sigma->0) = -382.47894967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1600527E-03 (-0.4991855E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1288888 magnetization
Broyden mixing:
rms(total) = 0.29684E-03 rms(broyden)= 0.29485E-03
rms(prec ) = 0.35019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6240
8.3602 5.3361 2.6803 2.6803 1.7204 1.5500 1.5500 1.1060 1.1060 0.7020
0.7020 1.1123 1.1123 0.8337 0.8337 1.0187 1.0187 0.7835 0.7835 0.8018
0.6349 0.4996 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21847.08323591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17821234
PAW double counting = 18910.36958367 -18765.86934451
entropy T*S EENTRO = 0.05322525
eigenvalues EBANDS = -2129.02433725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46134908 eV
energy without entropy = -382.51457433 energy(sigma->0) = -382.47909083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1088475E-03 (-0.3199611E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1289004 magnetization
Broyden mixing:
rms(total) = 0.29798E-03 rms(broyden)= 0.29759E-03
rms(prec ) = 0.34254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
8.5669 5.7785 3.2410 2.3954 2.2641 1.6316 1.6316 1.1592 1.1592 0.7020
0.7020 1.1029 1.1029 1.1653 0.8451 0.8451 0.9443 0.9042 0.9042 0.7640
0.7640 0.6340 0.4996 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21847.10454158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17826258
PAW double counting = 18910.29780076 -18765.79757361
entropy T*S EENTRO = 0.05325382
eigenvalues EBANDS = -2129.00320724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46145792 eV
energy without entropy = -382.51471175 energy(sigma->0) = -382.47920920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8130004E-04 (-0.2781383E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1289051 magnetization
Broyden mixing:
rms(total) = 0.16202E-03 rms(broyden)= 0.16191E-03
rms(prec ) = 0.18412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6788
8.5618 5.9917 3.3717 2.3828 2.3828 1.8041 1.8041 1.1399 1.1399 0.7020
0.7020 1.1077 1.1077 1.1603 1.1603 0.8421 0.8421 0.9568 0.9568 0.7719
0.7719 0.7486 0.6338 0.4996 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21847.11699863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17830410
PAW double counting = 18910.20914723 -18765.70893735
entropy T*S EENTRO = 0.05324400
eigenvalues EBANDS = -2128.99084591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46153922 eV
energy without entropy = -382.51478323 energy(sigma->0) = -382.47928723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2715441E-04 (-0.1139448E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1289068 magnetization
Broyden mixing:
rms(total) = 0.13556E-03 rms(broyden)= 0.13552E-03
rms(prec ) = 0.15185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
8.5949 6.1953 3.8395 2.5870 2.2169 1.7088 1.7088 1.6763 1.1527 1.1527
0.7020 0.7020 1.0838 1.0838 1.1088 1.1088 0.8414 0.8414 0.9136 0.8233
0.8233 0.7827 0.7827 0.6343 0.4996 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21847.12079115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17827400
PAW double counting = 18910.19349793 -18765.69329168
entropy T*S EENTRO = 0.05324640
eigenvalues EBANDS = -2128.98704920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46156638 eV
energy without entropy = -382.51481277 energy(sigma->0) = -382.47931518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1829076E-04 (-0.8801300E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1288969 magnetization
Broyden mixing:
rms(total) = 0.84013E-04 rms(broyden)= 0.83779E-04
rms(prec ) = 0.91156E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6898
8.6676 6.4026 4.0358 2.5170 2.5170 1.8488 1.4186 1.4186 1.1722 1.1722
0.7020 0.7020 1.1538 1.1538 1.2070 1.2070 0.8408 0.8408 1.0392 0.8655
0.8655 0.7684 0.7684 0.7805 0.6338 0.4996 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21847.12774102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17832028
PAW double counting = 18910.10344585 -18765.60322680
entropy T*S EENTRO = 0.05324020
eigenvalues EBANDS = -2128.98017051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46158467 eV
energy without entropy = -382.51482486 energy(sigma->0) = -382.47933140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4640529E-05 (-0.2866432E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1288969 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15486.67284174
-Hartree energ DENC = -21847.12994801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17832711
PAW double counting = 18910.09758240 -18765.59736048
entropy T*S EENTRO = 0.05323646
eigenvalues EBANDS = -2128.97797413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46158931 eV
energy without entropy = -382.51482577 energy(sigma->0) = -382.47933480
--------------------------------------------------------------------------------------------------------
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 -57.5016 2 -57.3766 3 -57.9243 4 -57.7312 5 -57.5677
6 -58.1258 7 -92.9715 8 -93.4545 9 -92.9713 10 -92.8210
11 -92.7661 12 -93.1737 13 -93.6956 14 -93.1180 15 -92.8026
16 -92.7518 17 -79.3097 18 -79.5999 19 -80.3797 20 -80.1904
21 -79.6361 22 -79.8288 23 -80.5362 24 -80.3329 25 -71.9050
26 -72.1553 27 -72.2248 28 -71.9244 29 -72.1476 30 -72.2834
31 -41.6448 32 -41.5404 33 -43.3700 34 -41.1744 35 -41.1380
36 -41.2398 37 -41.7202 38 -41.7589 39 -41.6925 40 -44.7199
41 -44.6618 42 -39.6110 43 -39.7605 44 -39.8127 45 -40.0156
46 -39.6020 47 -39.7542 48 -42.8408 49 -42.8715 50 -42.1769
51 -42.8647 52 -41.9246 53 -41.7719 54 -43.8046 55 -41.4139
56 -41.2718 57 -41.3755 58 -41.8879 59 -41.9033 60 -41.8370
61 -44.8809 62 -44.7982 63 -39.8459 64 -39.7659 65 -39.8366
66 -39.7854 67 -39.7146 68 -39.7736 69 -42.8891 70 -42.9509
71 -43.0055 72 -43.0375
E-fermi : -5.1604 XC(G=0): -1.0196 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1121 2.00000
2 -24.9610 2.00000
3 -24.5840 2.00000
4 -24.4076 2.00000
5 -24.2598 2.00000
6 -24.0035 2.00000
7 -23.7199 2.00000
8 -23.4701 2.00000
9 -20.4892 2.00000
10 -20.4706 2.00000
11 -20.3136 2.00000
12 -20.1738 2.00000
13 -19.5090 2.00000
14 -19.3421 2.00000
15 -17.4196 2.00000
16 -17.1828 2.00000
17 -16.9297 2.00000
18 -16.6524 2.00000
19 -16.3924 2.00000
20 -16.2304 2.00000
21 -13.7537 2.00000
22 -13.5396 2.00000
23 -13.4320 2.00000
24 -13.1559 2.00000
25 -12.7469 2.00000
26 -12.7401 2.00000
27 -12.5882 2.00000
28 -12.4617 2.00000
29 -12.3253 2.00000
30 -12.0880 2.00000
31 -11.7728 2.00000
32 -11.5331 2.00000
33 -11.4276 2.00000
34 -11.3409 2.00000
35 -11.2689 2.00000
36 -11.1063 2.00000
37 -10.5358 2.00000
38 -10.4436 2.00000
39 -10.4116 2.00000
40 -10.1283 2.00000
41 -10.1021 2.00000
42 -9.9363 2.00000
43 -9.8821 2.00000
44 -9.8029 2.00000
45 -9.7385 2.00000
46 -9.6618 2.00000
47 -9.5695 2.00000
48 -9.5492 2.00000
49 -9.4942 2.00000
50 -9.3601 2.00000
51 -9.2167 2.00000
52 -9.1619 2.00000
53 -9.0717 2.00000
54 -9.0529 2.00000
55 -8.9915 2.00000
56 -8.8800 2.00000
57 -8.8543 2.00000
58 -8.6433 2.00000
59 -8.6002 2.00000
60 -8.5540 2.00000
61 -8.4914 2.00000
62 -8.2791 2.00000
63 -8.2363 2.00000
64 -8.1523 2.00000
65 -8.0855 2.00000
66 -8.0071 2.00000
67 -7.9582 2.00000
68 -7.8826 2.00000
69 -7.7753 2.00000
70 -7.7329 2.00000
71 -7.5281 2.00000
72 -7.4615 2.00000
73 -7.3945 2.00000
74 -7.3180 2.00000
75 -7.1820 2.00000
76 -7.1378 2.00000
77 -7.0809 2.00000
78 -6.9765 2.00000
79 -6.9059 2.00000
80 -6.8431 2.00000
81 -6.8231 2.00000
82 -6.6559 2.00000
83 -6.5681 2.00000
84 -6.4745 2.00000
85 -6.0769 2.00000
86 -5.9924 2.00000
87 -5.8738 2.00001
88 -5.6601 2.00233
89 -5.3912 2.06923
90 -5.3730 2.06097
91 -5.3317 2.00629
92 -5.2852 1.86118
93 -0.8569 -0.00000
94 -0.7232 -0.00000
95 -0.4326 -0.00000
96 -0.2701 -0.00000
97 -0.2084 -0.00000
98 -0.1230 -0.00000
99 -0.0726 -0.00000
100 -0.0028 -0.00000
101 0.1362 -0.00000
102 0.1867 0.00000
103 0.2516 0.00000
104 0.3320 0.00000
105 0.3816 0.00000
106 0.4096 0.00000
107 0.5105 0.00000
108 0.5245 0.00000
109 0.5549 0.00000
110 0.6071 0.00000
111 0.6341 0.00000
112 0.6850 0.00000
113 0.7003 0.00000
114 0.7177 0.00000
115 0.7730 0.00000
116 0.7946 0.00000
117 0.8138 0.00000
118 0.8298 0.00000
119 0.8491 0.00000
120 0.8945 0.00000
121 0.9042 0.00000
122 0.9335 0.00000
123 0.9769 0.00000
124 1.0286 0.00000
125 1.0564 0.00000
126 1.0856 0.00000
127 1.1117 0.00000
128 1.1252 0.00000
129 1.1611 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.530 17.991 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.312 0.001 -0.003 8.437 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.433 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.425
-0.004 -0.005 8.437 -0.003 0.005 -18.644 0.005 -0.010
-0.010 -0.013 -0.003 8.433 -0.002 0.005 -18.636 0.003
0.004 0.005 0.005 -0.002 8.425 -0.010 0.003 -18.622
total augmentation occupancy for first ion, spin component: 1
7.280 -3.089 0.094 0.198 -0.031 0.014 0.031 -0.005
-3.089 1.338 -0.071 -0.157 0.033 -0.008 -0.017 0.003
0.094 -0.071 1.591 -0.001 -0.006 0.138 -0.003 0.005
0.198 -0.157 -0.001 1.588 0.003 -0.003 0.132 -0.002
-0.031 0.033 -0.006 0.003 1.609 0.005 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4630.61341 4834.25284 6021.79414 658.69897 -504.37837 1115.71123
Hartree 6597.08874 6954.84437 8295.20309 602.64115 -437.58144 1102.35093
E(xc) -723.50750 -723.98118 -723.86550 0.09878 -0.33654 -0.18480
Local -13214.44383-13779.31987-16289.79356 -1262.72055 921.58654 -2225.02537
n-local -64.56167 -61.47290 -62.06561 -1.81224 1.40346 -2.22205
augment 10.78854 10.22817 9.85326 -0.14797 1.33397 0.06650
Kinetic 2745.43787 2740.11508 2722.54018 5.88599 17.28083 12.01857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8216952 -12.5707396 -13.5712534 2.6441386 -0.6915388 2.7150081
in kB -1.0363765 -2.2378393 -2.4159505 0.4707088 -0.1231075 0.4833249
external PRESSURE = -1.8967221 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+03 -.313E+02 -.107E+03 -.108E+03 0.300E+02 0.103E+03 -.122E+01 0.132E+01 0.323E+01 -.115E-03 -.383E-04 0.284E-04
0.662E+02 0.185E+03 0.283E+02 -.658E+02 -.182E+03 -.280E+02 -.363E+00 -.305E+01 -.332E+00 -.306E-04 -.100E-03 -.275E-04
0.161E+03 0.112E+03 0.255E+02 -.159E+03 -.110E+03 -.253E+02 -.170E+01 -.261E+01 -.249E+00 -.192E-04 0.411E-04 0.801E-05
-.164E+03 -.334E+02 -.961E+02 0.163E+03 0.341E+02 0.935E+02 0.135E+01 -.650E+00 0.277E+01 0.303E-04 -.831E-04 -.270E-04
0.593E+02 -.753E+02 -.131E+03 -.567E+02 0.763E+02 0.130E+03 -.298E+01 -.169E+01 -.430E+00 0.261E-03 -.802E-04 0.833E-04
0.508E+02 -.152E+03 -.610E+02 -.488E+02 0.151E+03 0.598E+02 -.187E+01 0.166E+01 0.114E+01 0.810E-04 -.828E-04 0.872E-04
0.946E+02 0.580E+02 0.266E+01 -.966E+02 -.596E+02 -.377E+01 0.202E+01 0.156E+01 0.113E+01 -.355E-04 -.443E-04 0.480E-04
0.125E+03 0.232E+02 -.200E+02 -.125E+03 -.260E+02 0.219E+02 0.330E-01 0.286E+01 -.187E+01 -.210E-04 -.812E-04 0.265E-04
-.737E+00 -.160E+03 0.171E+02 0.180E+01 0.161E+03 -.195E+02 -.131E+01 -.166E+01 0.226E+01 -.261E-03 -.794E-04 0.973E-04
-.519E+02 0.106E+03 0.863E+02 0.525E+02 -.105E+03 -.852E+02 -.171E+00 0.101E+01 -.569E+00 0.211E-03 -.423E-03 0.775E-05
0.261E+02 0.164E+03 -.885E+02 -.264E+02 -.167E+03 0.895E+02 0.185E+00 0.207E+01 -.104E+01 0.138E-03 -.258E-03 -.141E-03
-.781E+02 -.555E+02 -.456E+02 0.764E+02 0.594E+02 0.478E+02 0.133E+01 -.421E+01 -.254E+01 0.202E-03 -.328E-03 -.226E-04
-.435E+02 -.959E+02 -.515E+02 0.426E+02 0.955E+02 0.540E+02 0.104E+01 0.352E+00 -.252E+01 0.217E-04 -.141E-03 0.239E-04
-.215E+03 0.110E+03 0.550E+02 0.218E+03 -.112E+03 -.564E+02 -.234E+01 0.160E+01 0.125E+01 -.150E-03 -.331E-03 -.878E-04
0.424E+02 0.109E+03 0.936E+02 -.442E+02 -.109E+03 -.952E+02 0.180E+01 0.534E+00 0.164E+01 0.671E-03 -.470E-03 -.170E-04
0.576E+02 0.121E+03 -.105E+03 -.592E+02 -.121E+03 0.107E+03 0.169E+01 -.195E+00 -.224E+01 0.234E-03 -.174E-03 -.538E-03
-.706E+02 -.621E+02 0.267E+03 0.107E+03 0.588E+02 -.278E+03 -.361E+02 0.320E+01 0.105E+02 -.100E-03 -.992E-04 -.168E-03
0.100E+03 -.618E+02 -.115E+03 -.107E+03 0.599E+02 0.133E+03 0.729E+01 0.203E+01 -.185E+02 -.318E-03 -.101E-03 0.768E-04
0.757E+02 -.114E+03 0.244E+03 -.417E+02 0.106E+03 -.242E+03 -.340E+02 0.821E+01 -.195E+01 -.907E-04 -.156E-03 -.333E-04
0.245E+03 -.228E+03 -.522E+02 -.229E+03 0.262E+03 0.437E+02 -.158E+02 -.332E+02 0.851E+01 -.533E-04 -.235E-03 0.143E-03
-.206E+02 0.632E+01 0.286E+03 0.616E+00 -.348E+02 -.299E+03 0.198E+02 0.281E+02 0.127E+02 0.324E-03 -.278E-03 -.145E-03
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-.882E+02 -.120E+03 0.257E+03 0.775E+02 0.865E+02 -.262E+03 0.108E+02 0.336E+02 0.540E+01 0.102E-03 -.163E-03 -.111E-03
-.314E+03 -.184E+03 -.198E+02 0.341E+03 0.172E+03 -.456E+01 -.270E+02 0.127E+02 0.242E+02 -.129E-03 -.188E-03 0.708E-04
0.156E+02 0.702E+02 -.255E+02 -.164E+02 -.713E+02 0.279E+02 0.194E+00 0.927E+00 -.238E+01 -.149E-03 -.341E-03 0.812E-04
0.103E+03 0.416E+02 -.211E+03 -.103E+03 -.572E+02 0.214E+03 -.814E+00 0.155E+02 -.409E+01 -.567E-04 0.799E-04 0.103E-03
0.854E+01 -.146E+03 0.112E+03 -.217E+02 0.147E+03 -.127E+03 0.156E+02 -.183E+01 0.144E+02 0.533E-03 0.438E-04 0.129E-03
-.568E+02 0.136E+03 0.359E+01 0.556E+02 -.136E+03 -.319E+01 0.126E+01 0.713E+00 -.337E+00 0.373E-03 -.514E-03 -.372E-03
-.843E+02 0.858E+02 -.215E+03 0.715E+02 -.910E+02 0.220E+03 0.127E+02 0.535E+01 -.506E+01 0.103E-03 -.142E-03 -.531E-03
-.799E+02 0.188E+03 0.104E+03 0.660E+02 -.189E+03 -.110E+03 0.139E+02 0.120E+01 0.601E+01 -.994E-04 0.161E-03 0.900E-04
0.461E+02 0.279E+02 -.722E+02 -.477E+02 -.306E+02 0.764E+02 0.160E+01 0.270E+01 -.422E+01 -.319E-04 -.265E-05 0.239E-04
0.114E+02 -.741E+02 -.428E+02 -.103E+02 0.790E+02 0.446E+02 -.116E+01 -.484E+01 -.178E+01 -.265E-04 -.458E-05 0.210E-04
0.475E+02 -.472E+02 0.780E+02 -.536E+02 0.507E+02 -.820E+02 0.614E+01 -.345E+01 0.393E+01 -.903E-05 -.133E-04 -.258E-04
0.288E+02 0.639E+02 -.495E+02 -.296E+02 -.662E+02 0.544E+02 0.723E+00 0.230E+01 -.482E+01 -.503E-05 -.328E-04 0.517E-05
-.337E+02 0.608E+02 0.342E+02 0.383E+02 -.627E+02 -.362E+02 -.465E+01 0.190E+01 0.197E+01 0.908E-05 -.469E-04 -.141E-04
0.515E+02 0.587E+02 0.415E+02 -.553E+02 -.604E+02 -.448E+02 0.386E+01 0.171E+01 0.327E+01 -.704E-05 -.260E-04 -.169E-04
0.734E+02 0.143E+02 0.469E+02 -.773E+02 -.138E+02 -.506E+02 0.388E+01 -.557E+00 0.366E+01 -.236E-04 0.479E-05 -.231E-04
0.584E+02 0.406E+02 -.475E+02 -.607E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.240E-04 0.169E-05 0.403E-04
0.479E+01 0.679E+02 0.278E+02 -.155E+01 -.718E+02 -.295E+02 -.324E+01 0.394E+01 0.174E+01 0.120E-04 -.182E-04 -.181E-04
0.665E+02 -.597E+02 0.938E+02 -.711E+02 0.637E+02 -.995E+02 0.463E+01 -.396E+01 0.570E+01 -.187E-04 -.100E-04 -.345E-04
0.115E+03 0.639E+00 -.453E+02 -.122E+03 -.257E+01 0.487E+02 0.740E+01 0.191E+01 -.340E+01 -.747E-04 -.362E-04 0.590E-04
-.403E+01 -.348E+02 0.516E+02 0.486E+01 0.356E+02 -.545E+02 -.112E+01 -.885E+00 0.289E+01 -.212E-04 0.173E-04 -.744E-04
0.121E+02 -.632E+02 -.300E+02 -.121E+02 0.654E+02 0.318E+02 0.445E-02 -.236E+01 -.185E+01 -.285E-04 0.510E-04 0.500E-04
-.883E+01 0.327E+02 -.111E+02 0.107E+02 -.342E+02 0.128E+02 -.176E+01 0.160E+01 -.186E+01 0.148E-03 -.118E-03 0.340E-04
-.448E+01 0.282E+02 0.569E+02 0.470E+01 -.295E+02 -.601E+02 -.450E+00 0.105E+01 0.296E+01 0.743E-04 -.977E-04 -.730E-04
0.289E+02 0.609E+02 -.355E+01 -.307E+02 -.629E+02 0.250E+01 0.189E+01 0.203E+01 0.122E+01 0.342E-05 -.696E-04 -.306E-04
-.137E+02 0.435E+02 -.344E+02 0.160E+02 -.448E+02 0.355E+02 -.247E+01 0.138E+01 -.119E+01 0.669E-04 -.616E-04 -.449E-05
0.875E+02 -.196E+02 -.267E+02 -.942E+02 0.219E+02 0.255E+02 0.669E+01 -.228E+01 0.122E+01 -.157E-03 0.544E-04 0.804E-06
-.180E+02 -.438E+02 -.793E+02 0.214E+02 0.481E+02 0.839E+02 -.343E+01 -.425E+01 -.463E+01 0.687E-04 0.104E-03 0.119E-03
-.451E+02 -.283E+02 0.500E+02 0.482E+02 0.295E+02 -.513E+02 -.519E+01 -.836E+00 0.224E+01 0.212E-03 0.294E-04 -.798E-04
0.171E+02 -.652E+02 -.569E+02 -.180E+02 0.687E+02 0.627E+02 0.147E+01 -.330E+01 -.601E+01 0.317E-04 0.104E-03 0.148E-03
-.199E+02 -.118E+02 -.853E+02 0.191E+02 0.119E+02 0.904E+02 0.135E+01 0.882E-01 -.505E+01 0.484E-05 -.121E-04 0.137E-04
-.977E+02 0.142E+02 -.748E+01 0.103E+03 -.156E+02 0.692E+01 -.498E+01 0.163E+01 0.739E+00 -.926E-05 -.317E-04 -.134E-04
-.360E+02 -.612E+02 0.858E+02 0.392E+02 0.683E+02 -.899E+02 -.307E+01 -.670E+01 0.405E+01 0.330E-04 -.356E-04 -.322E-04
0.842E+01 -.137E+02 -.858E+02 -.839E+01 0.135E+02 0.906E+02 0.171E+00 0.231E+00 -.527E+01 0.385E-04 -.941E-05 0.345E-04
0.272E+02 0.314E+02 -.497E+01 -.293E+02 -.349E+02 0.387E+01 0.128E+01 0.439E+01 0.182E+01 0.107E-03 -.678E-04 0.167E-04
0.447E+02 -.610E+02 -.541E+01 -.477E+02 0.645E+02 0.381E+01 0.301E+01 -.392E+01 0.180E+01 0.570E-04 0.150E-04 0.314E-04
0.108E+02 -.827E+02 0.143E+02 -.109E+02 0.876E+02 -.164E+02 0.182E+00 -.492E+01 0.212E+01 0.981E-05 0.262E-05 0.776E-05
0.349E+01 -.370E+02 -.733E+02 -.326E+01 0.376E+02 0.786E+02 -.217E+00 -.592E+00 -.533E+01 0.163E-04 -.945E-05 0.759E-04
0.615E+02 -.166E+02 0.511E+00 -.662E+02 0.143E+02 -.163E+01 0.477E+01 0.228E+01 0.111E+01 -.731E-05 -.250E-04 0.104E-04
-.349E+02 -.892E+02 0.884E+02 0.369E+02 0.956E+02 -.936E+02 -.194E+01 -.630E+01 0.514E+01 0.169E-04 -.661E-05 -.564E-04
-.368E+02 -.892E+02 -.737E+02 0.370E+02 0.952E+02 0.797E+02 -.185E+00 -.584E+01 -.597E+01 -.100E-04 0.110E-04 0.665E-04
-.484E+02 0.153E+02 0.528E+02 0.490E+02 -.155E+02 -.557E+02 -.681E+00 0.136E+00 0.295E+01 -.290E-04 -.906E-04 0.420E-04
-.739E+02 0.270E+02 -.190E+02 0.763E+02 -.279E+02 0.206E+02 -.242E+01 0.814E+00 -.171E+01 -.595E-04 -.487E-04 -.689E-04
0.349E+02 0.478E+02 0.168E+01 -.376E+02 -.491E+02 -.694E+00 0.263E+01 0.133E+01 -.980E+00 0.169E-03 -.281E-04 -.387E-04
0.409E+01 0.299E+01 0.550E+02 -.462E+01 -.125E+01 -.574E+02 0.540E+00 -.178E+01 0.246E+01 0.119E-03 -.131E-03 0.775E-04
0.296E+02 -.958E+00 -.329E+02 -.320E+02 0.306E+01 0.332E+02 0.232E+01 -.206E+01 -.317E+00 0.979E-04 -.635E-04 -.412E-04
0.154E+02 0.602E+02 -.258E+02 -.165E+02 -.630E+02 0.261E+02 0.112E+01 0.284E+01 -.368E+00 0.723E-04 0.428E-06 -.114E-03
-.297E+02 -.569E+02 -.571E+02 0.308E+02 0.636E+02 0.588E+02 -.111E+01 -.685E+01 -.170E+01 0.192E-04 0.111E-04 -.520E-04
-.785E+02 0.582E+02 -.466E+02 0.845E+02 -.624E+02 0.483E+02 -.575E+01 0.418E+01 -.161E+01 0.339E-04 -.358E-04 -.839E-04
-.719E+02 0.124E+02 0.656E+02 0.770E+02 -.108E+02 -.704E+02 -.515E+01 -.155E+01 0.478E+01 -.269E-03 -.355E-04 0.275E-03
-.365E+02 0.847E+02 -.323E+02 0.385E+02 -.902E+02 0.366E+02 -.195E+01 0.544E+01 -.431E+01 -.113E-03 0.333E-03 -.197E-03
-----------------------------------------------------------------------------------------------
0.315E+02 -.530E+02 -.299E+02 -.199E-12 0.199E-12 0.369E-12 -.315E+02 0.530E+02 0.299E+02 0.222E-02 -.561E-02 -.121E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.73799 10.50299 5.12247 -0.087502 0.004156 -0.024872
8.30277 7.89792 4.39527 -0.025496 -0.017579 -0.016341
4.39662 9.07759 3.64314 -0.020406 -0.004925 -0.015971
19.28005 12.86181 7.06654 0.182675 0.030582 0.139052
16.53146 11.70637 7.43860 -0.416299 -0.684376 -0.605213
17.56950 15.54816 7.06133 0.126372 -0.090499 -0.025317
8.34757 9.76126 4.49344 -0.026942 0.028282 0.015176
5.34114 10.67233 3.91008 -0.014733 0.020770 -0.006161
11.06530 10.74369 5.62315 -0.248993 -0.047831 -0.078346
13.57876 9.37221 5.42860 0.431534 1.303482 0.506677
11.50526 8.38033 7.51821 -0.127143 -0.064275 -0.027301
18.09799 11.60028 6.46608 -0.288823 -0.387468 -0.347986
19.03360 14.57480 6.38077 0.113646 -0.052919 -0.013250
18.80437 8.47352 6.29442 0.156397 -0.279049 -0.136366
16.84519 6.45117 5.23961 -0.026980 0.116691 -0.043727
16.69880 7.36716 8.17385 0.124148 -0.072061 0.019596
8.73373 10.41417 3.02412 0.004280 -0.037526 0.012713
9.51259 10.19353 5.57642 -0.068232 0.076727 0.104142
6.07664 11.19971 2.49878 0.011506 -0.034718 0.053922
4.27813 11.88957 4.31887 0.041321 0.040204 -0.032162
17.75419 11.74059 4.84277 -0.217275 -0.440055 0.381131
18.56342 10.03638 6.70122 0.206758 0.374803 0.138805
18.87355 14.33282 4.72888 0.052326 0.026473 0.127975
20.44368 15.43063 6.60704 -0.053901 0.144966 -0.113948
12.05885 9.43229 6.22166 -0.576301 -0.210364 0.036561
10.64881 9.15577 8.80839 0.097604 -0.101972 -0.239006
13.82535 11.14442 5.26960 2.513417 -1.181038 -0.835956
17.42767 7.44100 6.56813 0.087531 0.155594 0.062647
17.77260 7.74025 9.46500 -0.143750 0.157879 -0.034219
17.89066 5.19993 4.67224 -0.025786 0.042897 -0.033041
6.39502 9.93029 6.00086 -0.013305 -0.003224 0.003162
6.98065 11.51834 5.48494 0.003677 -0.022114 -0.017621
7.97243 10.82664 2.56667 -0.028066 0.019875 -0.035052
8.14668 7.43675 5.38145 -0.005279 0.001846 0.016606
9.25353 7.51621 3.99387 0.009524 0.007026 -0.005518
7.49973 7.55801 3.72409 -0.007027 -0.026484 -0.012454
3.60029 9.20261 2.89282 0.007807 -0.007507 0.003393
3.92966 8.72530 4.57675 0.002475 0.005076 -0.004384
5.06649 8.27899 3.29019 -0.001052 -0.000042 -0.002739
5.51853 11.65304 1.84928 -0.038691 0.032971 -0.044598
3.42961 11.63965 4.71006 -0.080784 -0.027676 0.037936
11.54521 11.13421 4.27145 -0.295248 -0.025944 -0.012703
11.08057 11.92453 6.55777 0.033462 -0.166575 -0.101339
14.47116 8.57145 6.33116 0.088848 0.078587 -0.158623
13.76568 8.87052 4.05016 -0.225427 -0.201164 -0.251423
10.56286 7.37572 6.92381 0.060566 0.051578 0.165282
12.71859 7.71433 8.09431 -0.114747 0.079769 -0.077767
9.70439 9.49243 8.62917 0.029285 0.013837 0.035530
11.13712 9.77261 9.45465 -0.018201 -0.017448 -0.026932
14.82764 11.31326 4.86983 -2.080025 0.313212 0.976432
13.63675 11.62298 6.15738 0.634769 0.120906 -0.155528
19.00167 12.84852 8.13811 0.520278 0.168014 0.022366
20.32369 12.52994 6.91200 -0.083648 0.257430 0.175382
18.11740 12.52004 4.39673 0.138227 0.423201 -0.074660
16.51257 11.65913 8.54630 0.199543 -0.029587 -0.473606
16.22709 10.70239 7.00390 -0.822119 0.844894 0.721685
15.89343 12.53008 7.06050 -0.036938 -0.416447 0.199907
17.54612 16.55773 6.61934 0.025423 -0.029443 -0.004137
17.62925 15.66560 8.15464 0.013425 -0.011077 0.005696
16.60291 15.07263 6.83332 0.074848 -0.046844 -0.014094
19.09930 15.07821 4.15327 0.007873 0.085395 -0.085073
20.43664 16.10150 7.30383 0.050462 0.126259 0.053005
19.13540 8.37611 4.83178 -0.019788 -0.047160 0.113249
19.97930 8.06440 7.11884 -0.011329 -0.109901 -0.047765
15.59065 5.81370 5.73024 -0.001573 -0.013018 0.008355
16.59582 7.31632 4.04765 0.008552 -0.040410 0.041627
15.60326 8.36123 8.31800 -0.048524 0.040751 -0.016757
16.17291 5.97928 8.33924 0.022816 0.017688 0.001559
17.94220 8.71778 9.69687 0.018828 -0.121367 0.010342
18.57847 7.16603 9.67827 0.167494 -0.074621 0.033677
18.62859 5.42271 4.00902 0.009490 0.005180 -0.012483
18.17484 4.44223 5.28593 0.023148 -0.072292 0.040852
-----------------------------------------------------------------------------------
total drift: -0.027157 0.022511 0.005863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.4615893098 eV
energy without entropy= -382.5148257737 energy(sigma->0) = -382.47933480
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.673 1.505 0.013 2.192
5 0.669 1.494 0.016 2.180
6 0.671 1.499 0.017 2.187
7 0.668 0.965 0.337 1.970
8 0.673 0.960 0.318 1.951
9 0.680 0.960 0.268 1.908
10 0.685 0.980 0.228 1.894
11 0.677 0.972 0.230 1.880
12 0.669 0.976 0.348 1.993
13 0.671 0.955 0.316 1.942
14 0.672 0.964 0.278 1.915
15 0.679 0.980 0.236 1.894
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.237 2.973 0.005 4.216
19 1.242 2.954 0.010 4.205
20 1.245 2.946 0.010 4.201
21 1.242 2.954 0.010 4.206
22 1.233 2.986 0.004 4.223
23 1.243 2.951 0.010 4.204
24 1.246 2.945 0.011 4.201
25 0.974 2.206 0.006 3.186
26 0.963 2.231 0.014 3.208
27 0.979 2.153 0.014 3.146
28 0.974 2.190 0.006 3.170
29 0.961 2.243 0.014 3.218
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.151
43 0.151 0.001 0.000 0.151
44 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.151 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.144 0.003 0.000 0.147
51 0.159 0.004 0.000 0.164
52 0.158 0.002 0.000 0.161
53 0.157 0.002 0.000 0.160
54 0.152 0.006 0.000 0.158
55 0.159 0.002 0.000 0.161
56 0.155 0.002 0.000 0.157
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.162 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.09 55.72 3.04 91.85
total amount of memory used by VASP MPI-rank0 563046. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. 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): 716.424
User time (sec): 643.765
System time (sec): 72.659
Elapsed time (sec): 716.785
Maximum memory used (kb): 1305064.
Average memory used (kb): N/A
Minor page faults: 382915
Major page faults: 0
Voluntary context switches: 12002