iterations/neb0_image06_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 05:03:05
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.268 0.396 0.279- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.138 0.455 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.646 0.640 0.485- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.551 0.582 0.494- 57 1.10 56 1.10 55 1.10 12 1.85
6 0.594 0.776 0.485- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.270 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.358- 45 1.49 44 1.51 27 1.73 25 1.74
11 0.375 0.422 0.487- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.607 0.576 0.440- 22 1.64 21 1.66 5 1.85 4 1.87
13 0.642 0.726 0.440- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.635 0.422 0.434- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.570 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.77
17 0.282 0.522 0.187- 33 0.98 7 1.65
18 0.310 0.510 0.356- 9 1.65 7 1.65
19 0.194 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.274- 41 0.97 8 1.67
21 0.602 0.584 0.330- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.64
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.768 0.456- 62 0.97 13 1.66
25 0.395 0.475 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.572- 49 1.02 48 1.02 11 1.72
27 0.466 0.556 0.358- 51 1.02 50 1.03 10 1.73
28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.77
29 0.600 0.386 0.645- 69 1.02 70 1.02 16 1.72
30 0.605 0.258 0.326- 72 1.02 71 1.02 15 1.73
31 0.204 0.498 0.386- 1 1.10
32 0.224 0.578 0.351- 1 1.10
33 0.257 0.543 0.157- 17 0.98
34 0.263 0.373 0.344- 2 1.10
35 0.300 0.377 0.252- 2 1.10
36 0.241 0.380 0.234- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.291- 3 1.10
39 0.160 0.416 0.205- 3 1.10
40 0.175 0.584 0.109- 19 0.97
41 0.105 0.584 0.300- 20 0.97
42 0.378 0.559 0.272- 9 1.49
43 0.360 0.598 0.423- 9 1.49
44 0.474 0.424 0.413- 10 1.51
45 0.452 0.454 0.263- 10 1.49
46 0.344 0.372 0.446- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.616- 26 1.02
50 0.494 0.567 0.320- 27 1.03
51 0.470 0.578 0.419- 27 1.02
52 0.641 0.641 0.558- 4 1.10
53 0.680 0.621 0.473- 4 1.10
54 0.614 0.625 0.306- 21 0.98
55 0.551 0.574 0.566- 5 1.10
56 0.533 0.541 0.463- 5 1.10
57 0.535 0.630 0.478- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.596 0.782 0.558- 6 1.10
60 0.562 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.337- 14 1.50
64 0.674 0.402 0.489- 14 1.49
65 0.528 0.289 0.396- 15 1.49
66 0.562 0.364 0.284- 15 1.49
67 0.528 0.416 0.566- 16 1.49
68 0.548 0.298 0.570- 16 1.49
69 0.607 0.435 0.661- 29 1.02
70 0.627 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.367- 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)
0.215898570 0.526731180 0.327168580
0.267899780 0.396481600 0.278685160
0.137650380 0.455477670 0.228479360
0.645962750 0.639803040 0.485349590
0.551419180 0.582437180 0.493848740
0.594363260 0.776159800 0.485072170
0.269731300 0.489655010 0.285345430
0.169208850 0.535162220 0.246281140
0.361070480 0.539138470 0.361421980
0.448629800 0.473635130 0.358046490
0.375395880 0.421590780 0.486558300
0.606738320 0.575996970 0.439708100
0.642210640 0.726079430 0.440201570
0.635272550 0.422403280 0.434061220
0.570328290 0.321179240 0.363674650
0.565038720 0.367173650 0.558687570
0.282319690 0.522288990 0.187249610
0.309572990 0.510492940 0.356411770
0.193707540 0.561392860 0.152194020
0.133777580 0.596033940 0.273601130
0.601516580 0.584047310 0.330025630
0.625391170 0.500463530 0.461559330
0.638048210 0.714785890 0.329814540
0.689594960 0.767672270 0.455965370
0.395285790 0.475476710 0.402829670
0.346361620 0.459541910 0.571879660
0.466049810 0.556239440 0.358138220
0.589771500 0.370383690 0.451850870
0.600477240 0.385876930 0.644982270
0.605157980 0.258362170 0.325793870
0.204297190 0.498159050 0.385678130
0.223796380 0.577573690 0.351237940
0.256920700 0.542948340 0.156784150
0.262695620 0.373415320 0.344444760
0.299592460 0.377401880 0.251897240
0.241102750 0.379532680 0.233935110
0.111109570 0.461768420 0.178480700
0.122088770 0.437866640 0.290729410
0.159976570 0.415549190 0.204934220
0.175133050 0.584212450 0.108925680
0.105424890 0.583651700 0.299576090
0.377514500 0.558955240 0.271641840
0.360226370 0.597864530 0.422846940
0.474475080 0.424072830 0.413407780
0.451858430 0.453838990 0.262612440
0.344013590 0.372305460 0.446002030
0.415168950 0.387586040 0.525223880
0.314796250 0.476179290 0.560476250
0.362363820 0.490195600 0.615517030
0.493622740 0.567434550 0.319931320
0.469678340 0.577743140 0.419232330
0.640545030 0.640653300 0.558081290
0.680081880 0.621419900 0.473248850
0.614420620 0.625489610 0.306257970
0.551043040 0.574058030 0.566321910
0.532888440 0.541227930 0.462655380
0.534882400 0.629975170 0.478471840
0.593603560 0.826622340 0.455705190
0.596455240 0.781754990 0.558016350
0.562219480 0.752159700 0.470044750
0.645698030 0.752336800 0.291793550
0.689884300 0.802472250 0.500942700
0.646642420 0.417596360 0.336958780
0.674473490 0.402256950 0.488754000
0.528499260 0.289283500 0.396440330
0.562090380 0.364200500 0.283953760
0.527944470 0.416442600 0.565643460
0.547913460 0.297558830 0.570303210
0.606771680 0.434506770 0.660526290
0.627436730 0.356718250 0.658718390
0.629785950 0.269560050 0.281690350
0.614690610 0.220590890 0.366878430
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)
0.21589857 0.52673118 0.32716858
0.26789978 0.39648160 0.27868516
0.13765038 0.45547767 0.22847936
0.64596275 0.63980304 0.48534959
0.55141918 0.58243718 0.49384874
0.59436326 0.77615980 0.48507217
0.26973130 0.48965501 0.28534543
0.16920885 0.53516222 0.24628114
0.36107048 0.53913847 0.36142198
0.44862980 0.47363513 0.35804649
0.37539588 0.42159078 0.48655830
0.60673832 0.57599697 0.43970810
0.64221064 0.72607943 0.44020157
0.63527255 0.42240328 0.43406122
0.57032829 0.32117924 0.36367465
0.56503872 0.36717365 0.55868757
0.28231969 0.52228899 0.18724961
0.30957299 0.51049294 0.35641177
0.19370754 0.56139286 0.15219402
0.13377758 0.59603394 0.27360113
0.60151658 0.58404731 0.33002563
0.62539117 0.50046353 0.46155933
0.63804821 0.71478589 0.32981454
0.68959496 0.76767227 0.45596537
0.39528579 0.47547671 0.40282967
0.34636162 0.45954191 0.57187966
0.46604981 0.55623944 0.35813822
0.58977150 0.37038369 0.45185087
0.60047724 0.38587693 0.64498227
0.60515798 0.25836217 0.32579387
0.20429719 0.49815905 0.38567813
0.22379638 0.57757369 0.35123794
0.25692070 0.54294834 0.15678415
0.26269562 0.37341532 0.34444476
0.29959246 0.37740188 0.25189724
0.24110275 0.37953268 0.23393511
0.11110957 0.46176842 0.17848070
0.12208877 0.43786664 0.29072941
0.15997657 0.41554919 0.20493422
0.17513305 0.58421245 0.10892568
0.10542489 0.58365170 0.29957609
0.37751450 0.55895524 0.27164184
0.36022637 0.59786453 0.42284694
0.47447508 0.42407283 0.41340778
0.45185843 0.45383899 0.26261244
0.34401359 0.37230546 0.44600203
0.41516895 0.38758604 0.52522388
0.31479625 0.47617929 0.56047625
0.36236382 0.49019560 0.61551703
0.49362274 0.56743455 0.31993132
0.46967834 0.57774314 0.41923233
0.64054503 0.64065330 0.55808129
0.68008188 0.62141990 0.47324885
0.61442062 0.62548961 0.30625797
0.55104304 0.57405803 0.56632191
0.53288844 0.54122793 0.46265538
0.53488240 0.62997517 0.47847184
0.59360356 0.82662234 0.45570519
0.59645524 0.78175499 0.55801635
0.56221948 0.75215970 0.47004475
0.64569803 0.75233680 0.29179355
0.68988430 0.80247225 0.50094270
0.64664242 0.41759636 0.33695878
0.67447349 0.40225695 0.48875400
0.52849926 0.28928350 0.39644033
0.56209038 0.36420050 0.28395376
0.52794447 0.41644260 0.56564346
0.54791346 0.29755883 0.57030321
0.60677168 0.43450677 0.66052629
0.62743673 0.35671825 0.65871839
0.62978595 0.26956005 0.28169035
0.61469061 0.22059089 0.36687843
position of ions in cartesian coordinates (Angst):
6.47695710 10.53462360 4.90752870
8.03699340 7.92963200 4.18027740
4.12951140 9.10955340 3.42719040
19.37888250 12.79606080 7.28024385
16.54257540 11.64874360 7.40773110
17.83089780 15.52319600 7.27608255
8.09193900 9.79310020 4.28018145
5.07626550 10.70324440 3.69421710
10.83211440 10.78276940 5.42132970
13.45889400 9.47270260 5.37069735
11.26187640 8.43181560 7.29837450
18.20214960 11.51993940 6.59562150
19.26631920 14.52158860 6.60302355
19.05817650 8.44806560 6.51091830
17.10984870 6.42358480 5.45511975
16.95116160 7.34347300 8.38031355
8.46959070 10.44577980 2.80874415
9.28718970 10.20985880 5.34617655
5.81122620 11.22785720 2.28291030
4.01332740 11.92067880 4.10401695
18.04549740 11.68094620 4.95038445
18.76173510 10.00927060 6.92338995
19.14144630 14.29571780 4.94721810
20.68784880 15.35344540 6.83948055
11.85857370 9.50953420 6.04244505
10.39084860 9.19083820 8.57819490
13.98149430 11.12478880 5.37207330
17.69314500 7.40767380 6.77776305
18.01431720 7.71753860 9.67473405
18.15473940 5.16724340 4.88690805
6.12891570 9.96318100 5.78517195
6.71389140 11.55147380 5.26856910
7.70762100 10.85896680 2.35176225
7.88086860 7.46830640 5.16667140
8.98777380 7.54803760 3.77845860
7.23308250 7.59065360 3.50902665
3.33328710 9.23536840 2.67721050
3.66266310 8.75733280 4.36094115
4.79929710 8.31098380 3.07401330
5.25399150 11.68424900 1.63388520
3.16274670 11.67303400 4.49364135
11.32543500 11.17910480 4.07462760
10.80679110 11.95729060 6.34270410
14.23425240 8.48145660 6.20111670
13.55575290 9.07677980 3.93918660
10.32040770 7.44610920 6.69003045
12.45506850 7.75172080 7.87835820
9.44388750 9.52358580 8.40714375
10.87091460 9.80391200 9.23275545
14.80868220 11.34869100 4.79896980
14.09035020 11.55486280 6.28848495
19.21635090 12.81306600 8.37121935
20.40245640 12.42839800 7.09873275
18.43261860 12.50979220 4.59386955
16.53129120 11.48116060 8.49482865
15.98665320 10.82455860 6.93983070
16.04647200 12.59950340 7.17707760
17.80810680 16.53244680 6.83557785
17.89365720 15.63509980 8.37024525
16.86658440 15.04319400 7.05067125
19.37094090 15.04673600 4.37690325
20.69652900 16.04944500 7.51414050
19.39927260 8.35192720 5.05438170
20.23420470 8.04513900 7.33131000
15.85497780 5.78567000 5.94660495
16.86271140 7.28401000 4.25930640
15.83833410 8.32885200 8.48465190
16.43740380 5.95117660 8.55454815
18.20315040 8.69013540 9.90789435
18.82310190 7.13436500 9.88077585
18.89357850 5.39120100 4.22535525
18.44071830 4.41181780 5.50317645
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2394
Maximum index for augmentation-charges 1425 (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) : 0.1449927E+04 (-0.4422415E+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 = 14838.04079702
-Hartree energ DENC = -20354.63571118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14836149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01122578
eigenvalues EBANDS = -1103.48780262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.92682267 eV
energy without entropy = 1449.91559689 energy(sigma->0) = 1449.92308074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218741E+04 (-0.1142507E+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 = 14838.04079702
-Hartree energ DENC = -20354.63571118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14836149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05800683
eigenvalues EBANDS = -2322.27538499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.18602135 eV
energy without entropy = 231.12801452 energy(sigma->0) = 231.16668574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5964358E+03 (-0.5931455E+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 = 14838.04079702
-Hartree energ DENC = -20354.63571118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14836149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02485794
eigenvalues EBANDS = -2918.67800419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.24974675 eV
energy without entropy = -365.27460468 energy(sigma->0) = -365.25803273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6797669E+02 (-0.6773832E+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 = 14838.04079702
-Hartree energ DENC = -20354.63571118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14836149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943589
eigenvalues EBANDS = -2986.66926786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.22643246 eV
energy without entropy = -433.26586836 energy(sigma->0) = -433.23957776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1510477E+01 (-0.1507650E+01)
number of electron 183.9999936 magnetization
augmentation part 8.2826044 magnetization
Broyden mixing:
rms(total) = 0.42647E+01 rms(broyden)= 0.42623E+01
rms(prec ) = 0.44245E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -20354.63571118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14836149
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03987626
eigenvalues EBANDS = -2988.18018525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.73690948 eV
energy without entropy = -434.77678574 energy(sigma->0) = -434.75020157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583056E+02 (-0.1484566E+02)
number of electron 183.9999946 magnetization
augmentation part 6.3835131 magnetization
Broyden mixing:
rms(total) = 0.20820E+01 rms(broyden)= 0.20813E+01
rms(prec ) = 0.21201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -20782.95104977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.40776048
PAW double counting = 10134.61368453 -9989.12576055
entropy T*S EENTRO = 0.03853330
eigenvalues EBANDS = -2534.17201953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90634892 eV
energy without entropy = -388.94488222 energy(sigma->0) = -388.91919335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3438016E+01 (-0.1314546E+01)
number of electron 183.9999948 magnetization
augmentation part 6.0962564 magnetization
Broyden mixing:
rms(total) = 0.10393E+01 rms(broyden)= 0.10391E+01
rms(prec ) = 0.10643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -20925.17269467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.55564213
PAW double counting = 15039.45748416 -14894.68424374
entropy T*S EENTRO = 0.01683894
eigenvalues EBANDS = -2395.92386246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.46833302 eV
energy without entropy = -385.48517196 energy(sigma->0) = -385.47394600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1476241E+01 (-0.1801334E+00)
number of electron 183.9999948 magnetization
augmentation part 6.1883817 magnetization
Broyden mixing:
rms(total) = 0.42861E+00 rms(broyden)= 0.42856E+00
rms(prec ) = 0.44810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.2719 1.0719 1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -20999.37178975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55513413
PAW double counting = 17282.88374132 -17138.32748902
entropy T*S EENTRO = 0.04810657
eigenvalues EBANDS = -2324.06229796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99209207 eV
energy without entropy = -384.04019865 energy(sigma->0) = -384.00812760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5336445E+00 (-0.1281018E+00)
number of electron 183.9999948 magnetization
augmentation part 6.1648279 magnetization
Broyden mixing:
rms(total) = 0.10560E+00 rms(broyden)= 0.10546E+00
rms(prec ) = 0.12589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
2.3250 1.0601 1.0601 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21082.99807856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.66613441
PAW double counting = 18959.70983179 -18815.45266594
entropy T*S EENTRO = 0.02948083
eigenvalues EBANDS = -2243.69565269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45844756 eV
energy without entropy = -383.48792839 energy(sigma->0) = -383.46827450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6524627E-01 (-0.1401490E-01)
number of electron 183.9999948 magnetization
augmentation part 6.1541087 magnetization
Broyden mixing:
rms(total) = 0.92673E-01 rms(broyden)= 0.92604E-01
rms(prec ) = 0.10899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.2992 1.1564 0.9043 0.8190 0.8190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21102.63455508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22908390
PAW double counting = 19054.41463062 -18910.13806871
entropy T*S EENTRO = 0.03911226
eigenvalues EBANDS = -2224.58590689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39320129 eV
energy without entropy = -383.43231355 energy(sigma->0) = -383.40623871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2632384E-01 (-0.1267235E-01)
number of electron 183.9999949 magnetization
augmentation part 6.1497826 magnetization
Broyden mixing:
rms(total) = 0.80147E-01 rms(broyden)= 0.80023E-01
rms(prec ) = 0.97356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
2.2427 1.3933 1.1138 1.1138 0.9053 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21111.42111450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36327667
PAW double counting = 19044.94068774 -18900.62640207
entropy T*S EENTRO = 0.04925786
eigenvalues EBANDS = -2215.95508577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36687745 eV
energy without entropy = -383.41613531 energy(sigma->0) = -383.38329674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.6149348E-02 (-0.3430144E-01)
number of electron 183.9999948 magnetization
augmentation part 6.1501214 magnetization
Broyden mixing:
rms(total) = 0.97417E-01 rms(broyden)= 0.97181E-01
rms(prec ) = 0.11151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
2.0388 2.0388 1.0703 1.0703 0.7057 0.7057 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21125.89270948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59333048
PAW double counting = 19033.80024767 -18889.43184696
entropy T*S EENTRO = 0.04093108
eigenvalues EBANDS = -2201.75318350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36072810 eV
energy without entropy = -383.40165918 energy(sigma->0) = -383.37437180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3329324E-01 (-0.8052754E-02)
number of electron 183.9999948 magnetization
augmentation part 6.1503231 magnetization
Broyden mixing:
rms(total) = 0.35615E-01 rms(broyden)= 0.35484E-01
rms(prec ) = 0.48998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.3256 2.3256 1.0951 1.0951 0.7895 0.6935 0.6935 0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21135.94290931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76051188
PAW double counting = 19023.35622166 -18878.96385449
entropy T*S EENTRO = 0.04862162
eigenvalues EBANDS = -2191.86852884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32743487 eV
energy without entropy = -383.37605649 energy(sigma->0) = -383.34364207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8509401E-02 (-0.1855742E-02)
number of electron 183.9999948 magnetization
augmentation part 6.1466893 magnetization
Broyden mixing:
rms(total) = 0.23658E-01 rms(broyden)= 0.23634E-01
rms(prec ) = 0.35027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
2.5155 2.5155 1.1318 1.1318 0.8293 0.8293 0.7413 0.7413 0.3624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21151.06597235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01379694
PAW double counting = 19018.35599720 -18873.93630089
entropy T*S EENTRO = 0.05097138
eigenvalues EBANDS = -2177.01992034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31892546 eV
energy without entropy = -383.36989684 energy(sigma->0) = -383.33591592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2616565E-03 (-0.1043874E-02)
number of electron 183.9999948 magnetization
augmentation part 6.1443294 magnetization
Broyden mixing:
rms(total) = 0.18418E-01 rms(broyden)= 0.18404E-01
rms(prec ) = 0.26618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.7242 2.7242 1.1761 1.1761 0.9839 0.8757 0.8757 0.6172 0.6172 0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21162.59649859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16342629
PAW double counting = 19003.79672926 -18859.36030303
entropy T*S EENTRO = 0.05052364
eigenvalues EBANDS = -2165.65556730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31918712 eV
energy without entropy = -383.36971076 energy(sigma->0) = -383.33602833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4319085E-02 (-0.6306515E-03)
number of electron 183.9999948 magnetization
augmentation part 6.1442821 magnetization
Broyden mixing:
rms(total) = 0.25432E-01 rms(broyden)= 0.25406E-01
rms(prec ) = 0.31200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
3.1240 2.5820 1.1248 1.1248 1.0349 1.0349 0.7187 0.7187 0.9301 0.6806
0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21171.35209776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25745060
PAW double counting = 18990.28052771 -18845.82923189
entropy T*S EENTRO = 0.05072340
eigenvalues EBANDS = -2157.01338089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32350621 eV
energy without entropy = -383.37422961 energy(sigma->0) = -383.34041401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8214999E-02 (-0.1863503E-02)
number of electron 183.9999948 magnetization
augmentation part 6.1444658 magnetization
Broyden mixing:
rms(total) = 0.28447E-01 rms(broyden)= 0.28321E-01
rms(prec ) = 0.33339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
3.5512 2.4963 1.2575 1.2575 1.1288 0.9677 0.9677 0.9147 0.6244 0.6244
0.3629 0.5286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21178.41747855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31943395
PAW double counting = 18979.89361837 -18835.43805925
entropy T*S EENTRO = 0.05241607
eigenvalues EBANDS = -2150.02415440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33172120 eV
energy without entropy = -383.38413727 energy(sigma->0) = -383.34919323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4870099E-02 (-0.3184734E-03)
number of electron 183.9999948 magnetization
augmentation part 6.1439305 magnetization
Broyden mixing:
rms(total) = 0.11740E-01 rms(broyden)= 0.11723E-01
rms(prec ) = 0.14803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
3.9352 2.4696 1.4507 1.4507 0.9974 0.9974 1.0664 1.0664 0.6408 0.6408
0.7426 0.3628 0.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21183.58307308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36006994
PAW double counting = 18974.10206568 -18829.64339322
entropy T*S EENTRO = 0.05119586
eigenvalues EBANDS = -2144.90595909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33659130 eV
energy without entropy = -383.38778716 energy(sigma->0) = -383.35365659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8878568E-02 (-0.2877352E-03)
number of electron 183.9999948 magnetization
augmentation part 6.1434894 magnetization
Broyden mixing:
rms(total) = 0.89261E-02 rms(broyden)= 0.88611E-02
rms(prec ) = 0.11112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
4.7559 2.4624 2.2699 1.1854 1.1854 1.0504 1.0504 0.9608 0.7858 0.7858
0.6174 0.6174 0.3629 0.5596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21188.27510989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38216386
PAW double counting = 18971.35897915 -18826.89973873
entropy T*S EENTRO = 0.05082548
eigenvalues EBANDS = -2140.24509236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34546987 eV
energy without entropy = -383.39629535 energy(sigma->0) = -383.36241170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7302096E-02 (-0.1373737E-03)
number of electron 183.9999948 magnetization
augmentation part 6.1435816 magnetization
Broyden mixing:
rms(total) = 0.60229E-02 rms(broyden)= 0.60033E-02
rms(prec ) = 0.72539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
5.2804 2.5983 2.4469 1.3563 1.3563 1.1609 0.9317 0.9317 0.9348 0.9348
0.6380 0.6380 0.3629 0.5626 0.5626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21192.15058359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39488179
PAW double counting = 18968.03051952 -18823.56972453
entropy T*S EENTRO = 0.05061147
eigenvalues EBANDS = -2136.39097924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35277197 eV
energy without entropy = -383.40338344 energy(sigma->0) = -383.36964246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6857145E-02 (-0.7261463E-04)
number of electron 183.9999948 magnetization
augmentation part 6.1435501 magnetization
Broyden mixing:
rms(total) = 0.57294E-02 rms(broyden)= 0.57133E-02
rms(prec ) = 0.65728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3962
6.0795 2.7206 2.4825 1.2916 1.2916 1.2014 1.0681 1.0681 0.8531 0.8531
0.6261 0.6261 0.7125 0.3629 0.5508 0.5508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21193.99409790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39471073
PAW double counting = 18972.40330285 -18827.94281965
entropy T*S EENTRO = 0.05120586
eigenvalues EBANDS = -2134.55443362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35962911 eV
energy without entropy = -383.41083497 energy(sigma->0) = -383.37669773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1809072E-02 (-0.1240735E-04)
number of electron 183.9999948 magnetization
augmentation part 6.1435055 magnetization
Broyden mixing:
rms(total) = 0.42473E-02 rms(broyden)= 0.42469E-02
rms(prec ) = 0.49402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
6.5321 2.9654 2.4126 1.4717 1.4717 1.2415 1.1133 1.1133 0.9018 0.9018
0.9209 0.9209 0.6371 0.6371 0.3629 0.5432 0.5432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21194.74845888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39571128
PAW double counting = 18973.03160978 -18828.57052292
entropy T*S EENTRO = 0.05113578
eigenvalues EBANDS = -2133.80341583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36143818 eV
energy without entropy = -383.41257396 energy(sigma->0) = -383.37848344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4479498E-02 (-0.3393440E-04)
number of electron 183.9999948 magnetization
augmentation part 6.1434622 magnetization
Broyden mixing:
rms(total) = 0.13222E-02 rms(broyden)= 0.13084E-02
rms(prec ) = 0.17546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
7.0527 3.3125 2.4035 1.5894 1.5894 1.1477 1.1477 1.2073 0.8688 0.8688
0.9718 0.9718 0.6370 0.6370 0.7751 0.3629 0.5457 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21195.33660560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38809556
PAW double counting = 18976.57315615 -18832.11168442
entropy T*S EENTRO = 0.05095411
eigenvalues EBANDS = -2133.21233610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36591768 eV
energy without entropy = -383.41687179 energy(sigma->0) = -383.38290238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1775370E-02 (-0.6286498E-05)
number of electron 183.9999948 magnetization
augmentation part 6.1433449 magnetization
Broyden mixing:
rms(total) = 0.14960E-02 rms(broyden)= 0.14922E-02
rms(prec ) = 0.17635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
7.5107 3.6229 2.1918 2.1918 1.8361 1.6097 1.1455 1.1455 1.0559 1.0559
0.8918 0.8918 0.8363 0.8363 0.6371 0.6371 0.3629 0.5461 0.5461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21195.63206157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38613555
PAW double counting = 18978.02243287 -18833.56131207
entropy T*S EENTRO = 0.05095480
eigenvalues EBANDS = -2132.91634524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36769305 eV
energy without entropy = -383.41864785 energy(sigma->0) = -383.38467799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1722546E-02 (-0.9151967E-05)
number of electron 183.9999948 magnetization
augmentation part 6.1432941 magnetization
Broyden mixing:
rms(total) = 0.13815E-02 rms(broyden)= 0.13808E-02
rms(prec ) = 0.15718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
7.7293 4.2652 2.4664 2.4664 1.4010 1.4010 1.1251 1.1251 0.8984 0.8984
1.0648 0.9856 0.9856 0.6368 0.6368 0.9081 0.8210 0.3629 0.5457 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21195.78854775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38244544
PAW double counting = 18977.65226255 -18833.19113322
entropy T*S EENTRO = 0.05092047
eigenvalues EBANDS = -2132.75786570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36941560 eV
energy without entropy = -383.42033606 energy(sigma->0) = -383.38638909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4702375E-03 (-0.1853815E-05)
number of electron 183.9999948 magnetization
augmentation part 6.1432663 magnetization
Broyden mixing:
rms(total) = 0.56328E-03 rms(broyden)= 0.56029E-03
rms(prec ) = 0.67156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5792
7.9210 4.2746 2.5198 2.5198 1.4803 1.4803 1.2168 1.2168 1.1692 1.1692
0.8723 0.8723 0.6368 0.6368 0.9958 0.9958 0.8651 0.8651 0.3629 0.5458
0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21195.83803775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38198071
PAW double counting = 18978.41825652 -18833.95719776
entropy T*S EENTRO = 0.05096719
eigenvalues EBANDS = -2132.70835737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36988583 eV
energy without entropy = -383.42085303 energy(sigma->0) = -383.38687490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3191385E-03 (-0.2016018E-05)
number of electron 183.9999948 magnetization
augmentation part 6.1433147 magnetization
Broyden mixing:
rms(total) = 0.76842E-03 rms(broyden)= 0.76775E-03
rms(prec ) = 0.87384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5980
8.2037 4.8056 2.5875 2.5875 1.6762 1.6762 1.1061 1.1061 1.1874 1.0900
1.0900 0.9862 0.9862 0.8855 0.8855 0.6368 0.6368 0.7838 0.7838 0.3629
0.5458 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21195.86284643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38146293
PAW double counting = 18977.71854988 -18833.25720809
entropy T*S EENTRO = 0.05094249
eigenvalues EBANDS = -2132.68360837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37020497 eV
energy without entropy = -383.42114746 energy(sigma->0) = -383.38718580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2204466E-03 (-0.7234911E-06)
number of electron 183.9999948 magnetization
augmentation part 6.1433192 magnetization
Broyden mixing:
rms(total) = 0.41752E-03 rms(broyden)= 0.41666E-03
rms(prec ) = 0.46912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
8.3735 4.9602 2.6756 2.6756 1.8771 1.8771 1.0131 1.0131 1.1356 1.1356
0.8773 0.8773 1.0736 1.0736 1.0282 1.0282 0.6368 0.6368 0.8213 0.8213
0.3629 0.5458 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21195.88126844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38129157
PAW double counting = 18977.61756760 -18833.15634560
entropy T*S EENTRO = 0.05096585
eigenvalues EBANDS = -2132.66513901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37042542 eV
energy without entropy = -383.42139127 energy(sigma->0) = -383.38741404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1223069E-03 (-0.5011065E-06)
number of electron 183.9999948 magnetization
augmentation part 6.1433154 magnetization
Broyden mixing:
rms(total) = 0.24569E-03 rms(broyden)= 0.24500E-03
rms(prec ) = 0.28199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
8.5356 5.5799 3.0049 2.7033 1.9794 1.9794 1.2560 1.2560 1.0738 1.0738
1.1444 1.1444 0.8837 0.8837 1.0179 1.0179 0.6368 0.6368 0.9417 0.7793
0.7793 0.3629 0.5457 0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21195.89569599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38124960
PAW double counting = 18977.27035995 -18832.80915620
entropy T*S EENTRO = 0.05095949
eigenvalues EBANDS = -2132.65076719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37054773 eV
energy without entropy = -383.42150721 energy(sigma->0) = -383.38753422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8975072E-04 (-0.3450610E-06)
number of electron 183.9999948 magnetization
augmentation part 6.1433057 magnetization
Broyden mixing:
rms(total) = 0.24593E-03 rms(broyden)= 0.24564E-03
rms(prec ) = 0.27217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
8.5655 5.8824 3.1647 2.4254 2.4254 1.5976 1.5976 1.0098 1.0098 1.3143
1.1548 1.1548 0.8791 0.8791 1.0394 1.0394 0.9853 0.9853 0.6368 0.6368
0.3629 0.7800 0.7800 0.5458 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21195.90342734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38121313
PAW double counting = 18977.18787160 -18832.72674687
entropy T*S EENTRO = 0.05096194
eigenvalues EBANDS = -2132.64301254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37063748 eV
energy without entropy = -383.42159941 energy(sigma->0) = -383.38762479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2564831E-04 (-0.1200513E-06)
number of electron 183.9999948 magnetization
augmentation part 6.1432986 magnetization
Broyden mixing:
rms(total) = 0.17147E-03 rms(broyden)= 0.17139E-03
rms(prec ) = 0.18826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6827
8.5628 6.1591 3.6251 2.4601 2.2970 1.7070 1.7070 1.0870 1.0870 1.2273
1.2273 1.2800 1.2800 0.8798 0.8798 0.3629 0.6368 0.6368 1.0252 1.0252
0.9655 0.9655 0.7867 0.7867 0.5458 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21195.91093502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38129525
PAW double counting = 18977.29389292 -18832.83280701
entropy T*S EENTRO = 0.05096026
eigenvalues EBANDS = -2132.63557214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37066313 eV
energy without entropy = -383.42162338 energy(sigma->0) = -383.38764988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2861303E-04 (-0.1473226E-06)
number of electron 183.9999948 magnetization
augmentation part 6.1432902 magnetization
Broyden mixing:
rms(total) = 0.13962E-03 rms(broyden)= 0.13902E-03
rms(prec ) = 0.15698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
8.7010 6.4536 3.8842 2.4637 2.4637 1.8894 1.8894 1.4047 1.4047 1.0735
1.0735 1.2510 1.1221 1.1221 0.8791 0.8791 0.6368 0.6368 0.9726 0.9726
0.3629 0.8876 0.8876 0.7884 0.7884 0.5458 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21195.91880899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38133011
PAW double counting = 18977.26480979 -18832.80368257
entropy T*S EENTRO = 0.05095783
eigenvalues EBANDS = -2132.62780052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37069174 eV
energy without entropy = -383.42164957 energy(sigma->0) = -383.38767768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9535685E-05 (-0.8430994E-07)
number of electron 183.9999948 magnetization
augmentation part 6.1432902 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.04079702
-Hartree energ DENC = -21195.92242096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38127304
PAW double counting = 18977.28289534 -18832.82174020
entropy T*S EENTRO = 0.05096117
eigenvalues EBANDS = -2132.62417228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37070127 eV
energy without entropy = -383.42166245 energy(sigma->0) = -383.38768833
--------------------------------------------------------------------------------------------------------
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 -57.5611 2 -57.4044 3 -57.9555 4 -57.6466 5 -57.5405
6 -58.0506 7 -93.0373 8 -93.5012 9 -92.9944 10 -92.7368
11 -92.7696 12 -93.1563 13 -93.5960 14 -93.1479 15 -92.8104
16 -92.8026 17 -79.3437 18 -79.6584 19 -80.4164 20 -80.2266
21 -79.5614 22 -79.8450 23 -80.5167 24 -80.3050 25 -71.9502
26 -72.2355 27 -72.1666 28 -71.9533 29 -72.1784 30 -72.3253
31 -41.6837 32 -41.5879 33 -43.3955 34 -41.2026 35 -41.1596
36 -41.2618 37 -41.7517 38 -41.7872 39 -41.7212 40 -44.7468
41 -44.6879 42 -39.6800 43 -39.7106 44 -39.6583 45 -39.7661
46 -39.6925 47 -39.7953 48 -42.9184 49 -42.9487 50 -42.6933
51 -42.8788 52 -41.8126 53 -41.7153 54 -43.5748 55 -41.4240
56 -41.3909 57 -41.5397 58 -41.8368 59 -41.8649 60 -41.8075
61 -44.8338 62 -44.7456 63 -39.8941 64 -39.8558 65 -39.8273
66 -39.7851 67 -39.7664 68 -39.7876 69 -42.9266 70 -42.9285
71 -43.0377 72 -43.0635
E-fermi : -5.1958 XC(G=0): -1.0261 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0804 2.00000
2 -24.9948 2.00000
3 -24.5319 2.00000
4 -24.4393 2.00000
5 -24.1960 2.00000
6 -24.0263 2.00000
7 -23.6832 2.00000
8 -23.4963 2.00000
9 -20.5240 2.00000
10 -20.5234 2.00000
11 -20.3441 2.00000
12 -20.3182 2.00000
13 -19.5595 2.00000
14 -19.4999 2.00000
15 -17.3374 2.00000
16 -17.2138 2.00000
17 -16.8703 2.00000
18 -16.6846 2.00000
19 -16.4439 2.00000
20 -16.2594 2.00000
21 -13.7399 2.00000
22 -13.5750 2.00000
23 -13.4002 2.00000
24 -13.1902 2.00000
25 -12.7878 2.00000
26 -12.7662 2.00000
27 -12.5743 2.00000
28 -12.4976 2.00000
29 -12.2760 2.00000
30 -12.0768 2.00000
31 -11.7290 2.00000
32 -11.5655 2.00000
33 -11.4475 2.00000
34 -11.3396 2.00000
35 -11.3377 2.00000
36 -11.1613 2.00000
37 -10.5714 2.00000
38 -10.5085 2.00000
39 -10.2924 2.00000
40 -10.1620 2.00000
41 -10.0470 2.00000
42 -9.9114 2.00000
43 -9.8788 2.00000
44 -9.7689 2.00000
45 -9.6828 2.00000
46 -9.6541 2.00000
47 -9.5459 2.00000
48 -9.5256 2.00000
49 -9.4166 2.00000
50 -9.4010 2.00000
51 -9.3042 2.00000
52 -9.2447 2.00000
53 -9.1362 2.00000
54 -9.0721 2.00000
55 -9.0629 2.00000
56 -8.9019 2.00000
57 -8.8426 2.00000
58 -8.6834 2.00000
59 -8.6527 2.00000
60 -8.6122 2.00000
61 -8.4934 2.00000
62 -8.4198 2.00000
63 -8.2040 2.00000
64 -8.1606 2.00000
65 -8.1389 2.00000
66 -8.0454 2.00000
67 -7.9135 2.00000
68 -7.8946 2.00000
69 -7.8687 2.00000
70 -7.7710 2.00000
71 -7.5337 2.00000
72 -7.4574 2.00000
73 -7.4482 2.00000
74 -7.3385 2.00000
75 -7.2045 2.00000
76 -7.1132 2.00000
77 -7.0612 2.00000
78 -7.0091 2.00000
79 -6.8920 2.00000
80 -6.8155 2.00000
81 -6.8025 2.00000
82 -6.6951 2.00000
83 -6.6932 2.00000
84 -6.5239 2.00000
85 -6.1123 2.00000
86 -6.0596 2.00000
87 -5.9103 2.00001
88 -5.8468 2.00004
89 -5.4204 2.06724
90 -5.4034 2.05724
91 -5.3575 1.98416
92 -5.3281 1.89132
93 -0.8366 -0.00000
94 -0.7502 -0.00000
95 -0.3901 -0.00000
96 -0.2947 -0.00000
97 -0.1952 -0.00000
98 -0.1097 -0.00000
99 -0.0328 -0.00000
100 0.0020 -0.00000
101 0.1603 0.00000
102 0.2528 0.00000
103 0.2687 0.00000
104 0.3441 0.00000
105 0.3903 0.00000
106 0.4089 0.00000
107 0.5208 0.00000
108 0.5490 0.00000
109 0.5672 0.00000
110 0.6203 0.00000
111 0.6527 0.00000
112 0.6743 0.00000
113 0.6930 0.00000
114 0.7119 0.00000
115 0.7627 0.00000
116 0.7930 0.00000
117 0.8112 0.00000
118 0.8270 0.00000
119 0.8476 0.00000
120 0.8715 0.00000
121 0.9123 0.00000
122 0.9231 0.00000
123 0.9597 0.00000
124 1.0597 0.00000
125 1.0785 0.00000
126 1.0835 0.00000
127 1.1053 0.00000
128 1.1357 0.00000
129 1.1663 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.005 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.100 0.202 -0.039 0.015 0.031 -0.006
-3.072 1.329 -0.076 -0.159 0.037 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4884.59238 4312.44687 5640.98869 668.59946 -464.98407 1276.75802
Hartree 6854.32968 6440.85674 7900.74534 579.39264 -397.65954 1236.98508
E(xc) -723.92489 -724.28380 -724.08904 0.22199 -0.30890 -0.08093
Local -13728.47089-12742.64409-15511.44866 -1242.73846 842.21709 -2517.03746
n-local -65.22788 -62.09053 -64.03160 -0.43580 0.38263 -1.77967
augment 10.86656 10.15314 10.03562 -0.31281 1.39290 -0.00924
Kinetic 2746.72014 2742.24491 2723.59078 -3.75739 19.33199 6.47426
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3521393 -10.5540024 -11.4461273 0.9696413 0.3720916 1.3100631
in kB -1.4868454 -1.8788204 -2.0376362 0.1726153 0.0662396 0.2332170
external PRESSURE = -1.8011006 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.310E+02 -.107E+03 -.100E+03 0.297E+02 0.103E+03 -.117E+01 0.135E+01 0.327E+01 -.110E-03 -.143E-04 0.422E-04
0.601E+02 0.183E+03 0.275E+02 -.598E+02 -.180E+03 -.272E+02 -.345E+00 -.303E+01 -.296E+00 -.117E-04 -.135E-03 -.868E-04
0.156E+03 0.112E+03 0.253E+02 -.154E+03 -.109E+03 -.250E+02 -.168E+01 -.259E+01 -.240E+00 -.633E-04 -.168E-05 0.224E-05
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0.646E+02 -.682E+02 -.108E+03 -.616E+02 0.680E+02 0.107E+03 -.299E+01 -.135E+00 0.724E+00 0.174E-03 -.610E-04 0.103E-03
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0.870E+02 0.554E+02 -.797E+00 -.892E+02 -.572E+02 -.708E+00 0.222E+01 0.180E+01 0.154E+01 -.300E-03 -.128E-03 -.473E-03
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0.484E+02 0.105E+03 0.906E+02 -.503E+02 -.105E+03 -.921E+02 0.180E+01 0.277E+00 0.139E+01 0.506E-03 0.193E-04 0.355E-03
0.689E+02 0.115E+03 -.102E+03 -.703E+02 -.115E+03 0.104E+03 0.143E+01 0.427E-01 -.227E+01 0.365E-03 -.895E-04 -.655E-03
-.806E+02 -.625E+02 0.263E+03 0.117E+03 0.592E+02 -.274E+03 -.359E+02 0.327E+01 0.106E+02 0.358E-04 -.679E-04 -.197E-03
0.836E+02 -.577E+02 -.105E+03 -.907E+02 0.550E+02 0.122E+03 0.695E+01 0.263E+01 -.176E+02 -.138E-03 -.804E-05 -.206E-03
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0.238E+03 -.228E+03 -.525E+02 -.222E+03 0.261E+03 0.440E+02 -.159E+02 -.332E+02 0.844E+01 -.473E-05 0.124E-03 0.892E-04
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0.374E+01 0.557E+02 -.124E+02 -.411E+01 -.573E+02 0.134E+02 0.250E+00 0.145E+01 -.997E+00 -.277E-04 -.235E-03 -.963E-04
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-.744E+02 0.812E+02 -.213E+03 0.615E+02 -.864E+02 0.219E+03 0.130E+02 0.525E+01 -.547E+01 0.449E-05 -.124E-03 -.493E-03
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0.447E+02 0.278E+02 -.720E+02 -.463E+02 -.304E+02 0.762E+02 0.162E+01 0.269E+01 -.422E+01 -.345E-04 -.336E-05 0.318E-04
0.983E+01 -.739E+02 -.427E+02 -.869E+01 0.787E+02 0.445E+02 -.114E+01 -.485E+01 -.177E+01 -.298E-04 0.144E-04 0.215E-04
0.459E+02 -.472E+02 0.774E+02 -.521E+02 0.507E+02 -.813E+02 0.612E+01 -.344E+01 0.392E+01 0.132E-03 -.699E-04 0.345E-04
0.273E+02 0.634E+02 -.495E+02 -.280E+02 -.657E+02 0.543E+02 0.724E+00 0.230E+01 -.482E+01 -.251E-05 -.293E-04 -.265E-04
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0.501E+02 0.583E+02 0.412E+02 -.540E+02 -.600E+02 -.445E+02 0.386E+01 0.170E+01 0.327E+01 0.212E-04 -.230E-04 -.572E-05
0.723E+02 0.143E+02 0.469E+02 -.762E+02 -.137E+02 -.505E+02 0.388E+01 -.560E+00 0.366E+01 -.126E-04 0.166E-07 -.904E-05
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0.359E+01 0.678E+02 0.277E+02 -.352E+00 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.174E+01 -.506E-05 -.848E-05 -.113E-04
0.651E+02 -.598E+02 0.935E+02 -.698E+02 0.638E+02 -.992E+02 0.461E+01 -.398E+01 0.568E+01 -.521E-04 0.278E-04 -.723E-04
0.114E+03 0.450E+00 -.450E+02 -.121E+03 -.236E+01 0.484E+02 0.739E+01 0.188E+01 -.337E+01 0.139E-03 0.519E-04 -.418E-04
-.965E+01 -.346E+02 0.496E+02 0.107E+02 0.355E+02 -.525E+02 -.106E+01 -.874E+00 0.287E+01 0.272E-05 0.148E-04 -.508E-04
0.987E+01 -.629E+02 -.279E+02 -.991E+01 0.654E+02 0.298E+02 0.455E-01 -.243E+01 -.189E+01 0.391E-05 0.486E-04 0.217E-04
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-.519E+01 0.248E+02 0.574E+02 0.532E+01 -.258E+02 -.604E+02 -.212E+00 0.812E+00 0.299E+01 0.403E-04 -.668E-04 -.634E-04
0.273E+02 0.603E+02 -.203E+01 -.292E+02 -.623E+02 0.817E+00 0.193E+01 0.204E+01 0.126E+01 0.148E-04 -.735E-04 -.419E-04
-.152E+02 0.440E+02 -.326E+02 0.177E+02 -.455E+02 0.338E+02 -.248E+01 0.144E+01 -.121E+01 0.682E-04 -.567E-04 -.124E-04
0.868E+02 -.193E+02 -.262E+02 -.935E+02 0.216E+02 0.251E+02 0.672E+01 -.226E+01 0.117E+01 -.210E-03 0.851E-04 -.645E-05
-.178E+02 -.436E+02 -.790E+02 0.212E+02 0.478E+02 0.837E+02 -.338E+01 -.425E+01 -.471E+01 0.107E-03 0.151E-03 0.157E-03
-.444E+02 -.330E+02 0.636E+02 0.495E+02 0.346E+02 -.674E+02 -.548E+01 -.156E+01 0.392E+01 0.190E-03 0.369E-04 -.119E-03
0.603E+01 -.559E+02 -.606E+02 -.536E+01 0.592E+02 0.670E+02 -.678E+00 -.311E+01 -.644E+01 0.657E-04 0.839E-04 0.172E-03
-.209E+02 -.109E+02 -.861E+02 0.203E+02 0.110E+02 0.913E+02 0.753E+00 -.413E-01 -.522E+01 -.199E-06 -.743E-05 0.596E-05
-.955E+02 0.157E+02 -.758E+01 0.100E+03 -.174E+02 0.679E+01 -.493E+01 0.180E+01 0.840E+00 -.147E-04 -.150E-04 -.897E-05
-.382E+02 -.619E+02 0.773E+02 0.412E+02 0.685E+02 -.804E+02 -.309E+01 -.669E+01 0.310E+01 0.717E-04 0.825E-04 -.631E-04
0.118E+02 -.700E+01 -.840E+02 -.118E+02 0.621E+01 0.893E+02 0.120E+00 0.852E+00 -.531E+01 0.238E-04 -.115E-04 0.348E-04
0.345E+02 0.278E+02 0.148E+01 -.375E+02 -.318E+02 -.366E+01 0.273E+01 0.411E+01 0.230E+01 0.740E-04 -.360E-04 0.349E-04
0.406E+02 -.665E+02 -.936E+01 -.431E+02 0.712E+02 0.825E+01 0.245E+01 -.467E+01 0.112E+01 0.339E-04 0.562E-05 0.316E-04
0.107E+02 -.824E+02 0.141E+02 -.109E+02 0.873E+02 -.162E+02 0.171E+00 -.493E+01 0.213E+01 0.428E-05 -.437E-04 0.298E-04
0.362E+01 -.362E+02 -.735E+02 -.338E+01 0.367E+02 0.788E+02 -.232E+00 -.565E+00 -.532E+01 0.335E-05 -.124E-04 0.238E-04
0.615E+02 -.160E+02 -.230E+00 -.663E+02 0.137E+02 -.870E+00 0.476E+01 0.230E+01 0.109E+01 0.306E-04 0.410E-06 0.236E-04
-.352E+02 -.894E+02 0.872E+02 0.371E+02 0.957E+02 -.922E+02 -.195E+01 -.629E+01 0.505E+01 -.334E-05 -.726E-04 -.461E-05
-.377E+02 -.903E+02 -.715E+02 0.380E+02 0.963E+02 0.772E+02 -.322E+00 -.600E+01 -.572E+01 -.791E-06 -.102E-03 -.569E-04
-.477E+02 0.152E+02 0.518E+02 0.484E+02 -.154E+02 -.547E+02 -.706E+00 0.142E+00 0.297E+01 -.311E-04 -.820E-04 0.419E-04
-.726E+02 0.260E+02 -.192E+02 0.751E+02 -.269E+02 0.209E+02 -.245E+01 0.827E+00 -.171E+01 -.649E-04 -.615E-04 -.408E-04
0.361E+02 0.458E+02 0.580E+00 -.387E+02 -.471E+02 0.399E+00 0.263E+01 0.133E+01 -.979E+00 0.126E-03 0.163E-04 -.382E-05
0.546E+01 0.240E+01 0.536E+02 -.599E+01 -.667E+00 -.560E+02 0.540E+00 -.177E+01 0.247E+01 0.812E-04 -.692E-04 0.849E-04
0.339E+02 -.151E+01 -.300E+02 -.363E+02 0.355E+01 0.302E+02 0.233E+01 -.202E+01 -.220E+00 0.955E-04 -.529E-04 -.410E-04
0.170E+02 0.585E+02 -.255E+02 -.180E+02 -.613E+02 0.259E+02 0.109E+01 0.285E+01 -.386E+00 0.775E-04 0.337E-04 -.981E-04
-.292E+02 -.574E+02 -.564E+02 0.305E+02 0.642E+02 0.581E+02 -.126E+01 -.684E+01 -.172E+01 0.917E-05 0.885E-05 -.487E-04
-.767E+02 0.577E+02 -.457E+02 0.823E+02 -.618E+02 0.472E+02 -.563E+01 0.413E+01 -.153E+01 0.226E-04 -.264E-04 -.814E-04
-.711E+02 0.119E+02 0.650E+02 0.763E+02 -.103E+02 -.698E+02 -.516E+01 -.156E+01 0.478E+01 -.115E-03 0.121E-04 0.153E-03
-.358E+02 0.839E+02 -.328E+02 0.378E+02 -.894E+02 0.371E+02 -.196E+01 0.542E+01 -.433E+01 -.475E-04 0.187E-03 -.661E-04
-----------------------------------------------------------------------------------------------
0.351E+02 -.548E+02 -.321E+02 0.327E-12 -.284E-12 -.149E-12 -.352E+02 0.548E+02 0.320E+02 0.269E-02 -.325E-02 -.213E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.47696 10.53462 4.90753 -0.019255 -0.000132 -0.009423
8.03699 7.92963 4.18028 -0.011963 -0.005735 -0.003140
4.12951 9.10955 3.42719 -0.004667 -0.003653 -0.005291
19.37888 12.79606 7.28024 0.067875 -0.038633 0.000292
16.54258 11.64874 7.40773 -0.054427 -0.245710 -0.017761
17.83090 15.52320 7.27608 0.021364 -0.011450 -0.015723
8.09194 9.79310 4.28018 0.055101 0.025221 0.034976
5.07627 10.70324 3.69422 -0.005500 0.006673 -0.002724
10.83211 10.78277 5.42133 -0.004970 0.014536 -0.030090
13.45889 9.47270 5.37070 0.109905 -0.010410 0.136579
11.26188 8.43182 7.29837 0.022394 -0.023623 -0.123822
18.20215 11.51994 6.59562 0.036493 0.047171 -0.093463
19.26632 14.52159 6.60302 0.000310 -0.022974 0.006811
19.05818 8.44807 6.51092 0.032072 -0.034088 -0.116254
17.10985 6.42358 5.45512 -0.079637 -0.003243 -0.155513
16.95116 7.34347 8.38031 0.030154 -0.110676 -0.088325
8.46959 10.44578 2.80874 0.002696 -0.019279 0.001948
9.28719 10.20986 5.34618 -0.106458 -0.007988 -0.017948
5.81123 11.22786 2.28291 0.004895 -0.014884 0.023467
4.01333 11.92068 4.10402 0.038349 0.023561 -0.020595
18.04550 11.68095 4.95038 0.005297 0.028608 0.092289
18.76174 10.00927 6.92339 0.066721 0.007007 0.051621
19.14145 14.29572 4.94722 0.015919 0.029987 -0.005391
20.68785 15.35345 6.83948 0.048191 0.112635 0.011094
11.85857 9.50953 6.04245 -0.127548 -0.057362 0.009155
10.39085 9.19084 8.57819 -0.032109 0.009615 -0.022177
13.98149 11.12479 5.37207 0.451728 -0.040125 -0.226981
17.69314 7.40767 6.77776 0.029097 0.102224 0.179561
18.01432 7.71754 9.67473 0.086487 0.040655 0.084979
18.15474 5.16724 4.88691 -0.042174 0.064034 0.004035
6.12892 9.96318 5.78517 0.000514 0.001608 0.003287
6.71389 11.55147 5.26857 0.000973 -0.004638 -0.004408
7.70762 10.85897 2.35176 -0.011682 0.002322 -0.011457
7.88087 7.46831 5.16667 -0.002394 0.000551 0.009250
8.98777 7.54804 3.77846 0.004187 -0.000335 -0.001842
7.23308 7.59065 3.50903 0.000888 -0.010860 -0.001091
3.33329 9.23537 2.67721 0.004914 -0.002299 0.000376
3.66266 8.75733 4.36094 0.002925 0.004163 -0.006508
4.79930 8.31098 3.07401 -0.004259 -0.001648 -0.003162
5.25399 11.68425 1.63389 -0.020650 0.019348 -0.024988
3.16275 11.67303 4.49364 -0.050293 -0.025907 0.025458
11.32543 11.17910 4.07463 -0.048450 -0.004722 -0.008968
10.80679 11.95729 6.34270 0.004402 -0.016427 -0.004440
14.23425 8.48146 6.20112 -0.023799 0.114382 -0.110107
13.55575 9.07678 3.93919 -0.089690 -0.120614 -0.083678
10.32041 7.44611 6.69003 0.004155 0.000454 0.048834
12.45507 7.75172 7.87836 -0.022748 0.012709 0.003117
9.44389 9.52359 8.40714 0.016435 -0.009105 0.007683
10.87091 9.80391 9.23276 0.009500 0.010163 0.015053
14.80868 11.34869 4.79897 -0.343355 -0.007475 0.166445
14.09035 11.55486 6.28848 -0.007867 0.108824 0.021589
19.21635 12.81307 8.37122 0.119241 0.040526 0.024521
20.40246 12.42840 7.09873 0.080858 0.078826 0.051475
18.43262 12.50979 4.59387 -0.050974 -0.041116 0.054626
16.53129 11.48116 8.49483 0.118715 0.056119 -0.041480
15.98665 10.82456 6.93983 -0.295730 0.037265 0.115358
16.04647 12.59950 7.17708 -0.087682 0.044371 0.013468
17.80811 16.53245 6.83558 0.004419 -0.011515 0.000375
17.89366 15.63510 8.37025 0.009131 -0.003324 -0.005836
16.86658 15.04319 7.05067 0.013703 -0.008453 -0.006274
19.37094 15.04674 4.37690 -0.002826 -0.008534 -0.005627
20.69653 16.04945 7.51414 0.008882 0.002169 -0.015071
19.39927 8.35193 5.05438 -0.003564 -0.016878 0.059286
20.23420 8.04514 7.33131 0.016804 -0.046467 0.011425
15.85498 5.78567 5.94660 0.009727 -0.005303 0.000811
16.86271 7.28401 4.25931 0.010983 -0.037465 0.045090
15.83833 8.32885 8.48465 -0.020855 0.024948 -0.010152
16.43740 5.95118 8.55455 0.014317 0.037908 -0.007789
18.20315 8.69014 9.90789 -0.000669 -0.059006 -0.004409
18.82310 7.13437 9.88078 -0.044101 0.042034 -0.014499
18.89358 5.39120 4.22536 0.020117 0.005209 -0.025363
18.44072 4.41182 5.50318 0.019462 -0.063772 0.037431
-----------------------------------------------------------------------------------
total drift: -0.021638 -0.016829 -0.026530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3707012746 eV
energy without entropy= -383.4216624451 energy(sigma->0) = -383.38768833
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.500 0.013 2.186
5 0.674 1.515 0.017 2.206
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.333 1.960
8 0.672 0.959 0.318 1.949
9 0.678 0.961 0.267 1.906
10 0.681 0.987 0.238 1.906
11 0.679 0.980 0.234 1.893
12 0.667 0.970 0.341 1.979
13 0.672 0.960 0.319 1.952
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.237 1.897
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.981 0.004 4.219
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.197 0.006 3.177
26 0.964 2.234 0.014 3.212
27 0.973 2.216 0.015 3.204
28 0.975 2.194 0.006 3.175
29 0.961 2.242 0.014 3.217
30 0.965 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
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 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.157 0.004 0.000 0.161
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 712.453
User time (sec): 634.216
System time (sec): 78.237
Elapsed time (sec): 713.706
Maximum memory used (kb): 1305344.
Average memory used (kb): N/A
Minor page faults: 383517
Major page faults: 0
Voluntary context switches: 13914