iterations/neb0_image03_iter39_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 06:15:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.210 0.528 0.314- 31 1.10 32 1.11 8 1.85 7 1.86
2 0.259 0.396 0.271- 34 1.09 36 1.10 35 1.10 7 1.85
3 0.130 0.457 0.216- 39 1.10 37 1.10 38 1.11 8 1.87
4 0.655 0.641 0.496- 53 1.09 52 1.10 12 1.83 13 1.84
5 0.565 0.581 0.522- 55 1.12 57 1.14 56 1.14 12 1.86
6 0.602 0.776 0.496- 60 1.10 58 1.11 59 1.11 13 1.90
7 0.262 0.489 0.275- 18 1.65 17 1.68 2 1.85 1 1.86
8 0.164 0.535 0.233- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.355 0.543 0.354- 42 1.44 43 1.44 18 1.66 25 1.74
10 0.439 0.470 0.337- 45 1.45 44 1.50 25 1.74 27 1.75
11 0.369 0.422 0.475- 46 1.48 47 1.48 26 1.74 25 1.76
12 0.617 0.578 0.455- 22 1.66 21 1.71 4 1.83 5 1.86
13 0.651 0.727 0.450- 24 1.67 23 1.69 4 1.84 6 1.90
14 0.643 0.423 0.450- 64 1.50 63 1.52 22 1.65 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.52 30 1.65 28 1.76
16 0.568 0.363 0.564- 67 1.49 68 1.51 28 1.72 29 2.02
17 0.272 0.510 0.168- 33 1.02 7 1.68
18 0.304 0.511 0.338- 7 1.65 9 1.66
19 0.188 0.563 0.139- 40 0.97 8 1.67
20 0.130 0.595 0.270- 41 0.97 8 1.66
21 0.601 0.586 0.346- 54 1.03 12 1.71
22 0.639 0.503 0.475- 14 1.65 12 1.66
23 0.654 0.711 0.340- 61 1.02 13 1.69
24 0.697 0.771 0.469- 62 0.94 13 1.67
25 0.389 0.478 0.394- 10 1.74 9 1.74 11 1.76
26 0.337 0.457 0.560- 48 1.01 49 1.06 11 1.74
27 0.452 0.556 0.330- 51 1.01 50 1.14 10 1.75
28 0.597 0.370 0.466- 16 1.72 14 1.74 15 1.76
29 0.613 0.387 0.659- 70 0.80 69 0.90 16 2.02
30 0.607 0.259 0.331- 71 1.03 72 1.11 15 1.65
31 0.198 0.500 0.372- 1 1.10
32 0.219 0.580 0.335- 1 1.11
33 0.251 0.544 0.141- 17 1.02
34 0.254 0.370 0.333- 2 1.09
35 0.291 0.375 0.244- 2 1.10
36 0.233 0.382 0.224- 2 1.10
37 0.104 0.467 0.165- 3 1.10
38 0.114 0.442 0.279- 3 1.11
39 0.151 0.416 0.193- 3 1.10
40 0.167 0.586 0.100- 19 0.97
41 0.100 0.582 0.289- 20 0.97
42 0.372 0.564 0.268- 9 1.44
43 0.353 0.599 0.414- 9 1.44
44 0.467 0.426 0.394- 10 1.50
45 0.442 0.448 0.246- 10 1.45
46 0.338 0.374 0.433- 11 1.48
47 0.409 0.387 0.511- 11 1.48
48 0.307 0.476 0.546- 26 1.01
49 0.353 0.493 0.602- 26 1.06
50 0.488 0.564 0.308- 27 1.14
51 0.452 0.580 0.389- 27 1.01
52 0.650 0.640 0.569- 4 1.10
53 0.690 0.627 0.483- 4 1.09
54 0.620 0.623 0.316- 21 1.03
55 0.560 0.579 0.596- 5 1.12
56 0.552 0.533 0.490- 5 1.14
57 0.544 0.625 0.496- 5 1.14
58 0.600 0.827 0.466- 6 1.11
59 0.604 0.783 0.569- 6 1.11
60 0.569 0.753 0.483- 6 1.10
61 0.654 0.752 0.299- 23 1.02
62 0.697 0.804 0.513- 24 0.94
63 0.653 0.418 0.351- 14 1.52
64 0.683 0.403 0.504- 14 1.50
65 0.535 0.293 0.410- 15 1.49
66 0.568 0.365 0.298- 15 1.52
67 0.532 0.411 0.585- 16 1.49
68 0.557 0.291 0.585- 16 1.51
69 0.611 0.431 0.670- 29 0.90
70 0.632 0.360 0.672- 29 0.80
71 0.633 0.269 0.288- 30 1.03
72 0.618 0.216 0.372- 30 1.11
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)
0.209710770 0.528441580 0.313648260
0.259409840 0.396171720 0.270520740
0.130059630 0.457439730 0.215859150
0.655382920 0.641391810 0.495908750
0.564627790 0.581484950 0.522131260
0.602233510 0.776475730 0.495764040
0.262390550 0.488713580 0.274503440
0.163551390 0.535311180 0.232830160
0.355166100 0.542841140 0.353958670
0.438718330 0.470392780 0.337362020
0.368899360 0.422261020 0.475309730
0.616603050 0.577731330 0.454987200
0.651078990 0.726529560 0.450056980
0.642906040 0.423240100 0.450193280
0.578141010 0.319842750 0.377255060
0.568329010 0.362996900 0.563632030
0.271589780 0.509888510 0.167709870
0.304435970 0.511251760 0.338315120
0.187663520 0.563193050 0.139316690
0.129559020 0.595040830 0.269555030
0.601170510 0.586435510 0.345886270
0.638725670 0.503247130 0.474939180
0.653731830 0.711287050 0.339556420
0.697165700 0.771155630 0.468506180
0.388523130 0.478484620 0.393847560
0.337468670 0.457377370 0.560498780
0.451766180 0.555510850 0.330048410
0.597470650 0.370145160 0.465594490
0.613140950 0.386781760 0.659145450
0.606946900 0.259104540 0.330666680
0.197825320 0.500278290 0.371846620
0.218865000 0.579640030 0.334557810
0.250520820 0.544267550 0.140901920
0.253718160 0.369979430 0.333225600
0.290619090 0.375175390 0.244436300
0.232749530 0.381658090 0.224413440
0.104007700 0.466509830 0.165272110
0.113506200 0.442066340 0.278520870
0.151211550 0.415598570 0.193431320
0.167153760 0.586399060 0.100024130
0.099881120 0.581921830 0.289356260
0.371713440 0.563538520 0.268146470
0.352766350 0.598911520 0.414289400
0.466690810 0.425710510 0.394499220
0.442360780 0.448074800 0.246023760
0.338123710 0.373909760 0.432564540
0.408685770 0.387210430 0.511064890
0.306763590 0.475809620 0.546392980
0.352702290 0.493496080 0.602161600
0.487577170 0.563790710 0.307634840
0.452494600 0.579763170 0.388993360
0.649509820 0.640292640 0.568557490
0.689905320 0.626769430 0.483269220
0.620224440 0.622849470 0.316320780
0.560152220 0.578684780 0.595974010
0.552346870 0.533086240 0.489930390
0.543795510 0.625014850 0.495681350
0.600244680 0.826933340 0.465566780
0.603729390 0.782780180 0.569360630
0.569498010 0.753230170 0.482843930
0.654057110 0.752128220 0.299081070
0.696706240 0.804261120 0.512851890
0.652980160 0.417897330 0.350884660
0.682807810 0.402935250 0.504451240
0.534693860 0.292809970 0.409789740
0.568116580 0.364950360 0.298177420
0.531903590 0.411199220 0.585240580
0.557030000 0.291282590 0.585072930
0.611067520 0.431054890 0.669653810
0.631799500 0.360124590 0.672154570
0.632966660 0.269434150 0.287798120
0.617639570 0.215703560 0.371882640
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)
0.20971077 0.52844158 0.31364826
0.25940984 0.39617172 0.27052074
0.13005963 0.45743973 0.21585915
0.65538292 0.64139181 0.49590875
0.56462779 0.58148495 0.52213126
0.60223351 0.77647573 0.49576404
0.26239055 0.48871358 0.27450344
0.16355139 0.53531118 0.23283016
0.35516610 0.54284114 0.35395867
0.43871833 0.47039278 0.33736202
0.36889936 0.42226102 0.47530973
0.61660305 0.57773133 0.45498720
0.65107899 0.72652956 0.45005698
0.64290604 0.42324010 0.45019328
0.57814101 0.31984275 0.37725506
0.56832901 0.36299690 0.56363203
0.27158978 0.50988851 0.16770987
0.30443597 0.51125176 0.33831512
0.18766352 0.56319305 0.13931669
0.12955902 0.59504083 0.26955503
0.60117051 0.58643551 0.34588627
0.63872567 0.50324713 0.47493918
0.65373183 0.71128705 0.33955642
0.69716570 0.77115563 0.46850618
0.38852313 0.47848462 0.39384756
0.33746867 0.45737737 0.56049878
0.45176618 0.55551085 0.33004841
0.59747065 0.37014516 0.46559449
0.61314095 0.38678176 0.65914545
0.60694690 0.25910454 0.33066668
0.19782532 0.50027829 0.37184662
0.21886500 0.57964003 0.33455781
0.25052082 0.54426755 0.14090192
0.25371816 0.36997943 0.33322560
0.29061909 0.37517539 0.24443630
0.23274953 0.38165809 0.22441344
0.10400770 0.46650983 0.16527211
0.11350620 0.44206634 0.27852087
0.15121155 0.41559857 0.19343132
0.16715376 0.58639906 0.10002413
0.09988112 0.58192183 0.28935626
0.37171344 0.56353852 0.26814647
0.35276635 0.59891152 0.41428940
0.46669081 0.42571051 0.39449922
0.44236078 0.44807480 0.24602376
0.33812371 0.37390976 0.43256454
0.40868577 0.38721043 0.51106489
0.30676359 0.47580962 0.54639298
0.35270229 0.49349608 0.60216160
0.48757717 0.56379071 0.30763484
0.45249460 0.57976317 0.38899336
0.64950982 0.64029264 0.56855749
0.68990532 0.62676943 0.48326922
0.62022444 0.62284947 0.31632078
0.56015222 0.57868478 0.59597401
0.55234687 0.53308624 0.48993039
0.54379551 0.62501485 0.49568135
0.60024468 0.82693334 0.46556678
0.60372939 0.78278018 0.56936063
0.56949801 0.75323017 0.48284393
0.65405711 0.75212822 0.29908107
0.69670624 0.80426112 0.51285189
0.65298016 0.41789733 0.35088466
0.68280781 0.40293525 0.50445124
0.53469386 0.29280997 0.40978974
0.56811658 0.36495036 0.29817742
0.53190359 0.41119922 0.58524058
0.55703000 0.29128259 0.58507293
0.61106752 0.43105489 0.66965381
0.63179950 0.36012459 0.67215457
0.63296666 0.26943415 0.28779812
0.61763957 0.21570356 0.37188264
position of ions in cartesian coordinates (Angst):
6.29132310 10.56883160 4.70472390
7.78229520 7.92343440 4.05781110
3.90178890 9.14879460 3.23788725
19.66148760 12.82783620 7.43863125
16.93883370 11.62969900 7.83196890
18.06700530 15.52951460 7.43646060
7.87171650 9.77427160 4.11755160
4.90654170 10.70622360 3.49245240
10.65498300 10.85682280 5.30938005
13.16154990 9.40785560 5.06043030
11.06698080 8.44522040 7.12964595
18.49809150 11.55462660 6.82480800
19.53236970 14.53059120 6.75085470
19.28718120 8.46480200 6.75289920
17.34423030 6.39685500 5.65882590
17.04987030 7.25993800 8.45448045
8.14769340 10.19777020 2.51564805
9.13307910 10.22503520 5.07472680
5.62990560 11.26386100 2.08975035
3.88677060 11.90081660 4.04332545
18.03511530 11.72871020 5.18829405
19.16177010 10.06494260 7.12408770
19.61195490 14.22574100 5.09334630
20.91497100 15.42311260 7.02759270
11.65569390 9.56969240 5.90771340
10.12406010 9.14754740 8.40748170
13.55298540 11.11021700 4.95072615
17.92411950 7.40290320 6.98391735
18.39422850 7.73563520 9.88718175
18.20840700 5.18209080 4.96000020
5.93475960 10.00556580 5.57769930
6.56595000 11.59280060 5.01836715
7.51562460 10.88535100 2.11352880
7.61154480 7.39958860 4.99838400
8.71857270 7.50350780 3.66654450
6.98248590 7.63316180 3.36620160
3.12023100 9.33019660 2.47908165
3.40518600 8.84132680 4.17781305
4.53634650 8.31197140 2.90146980
5.01461280 11.72798120 1.50036195
2.99643360 11.63843660 4.34034390
11.15140320 11.27077040 4.02219705
10.58299050 11.97823040 6.21434100
14.00072430 8.51421020 5.91748830
13.27082340 8.96149600 3.69035640
10.14371130 7.47819520 6.48846810
12.26057310 7.74420860 7.66597335
9.20290770 9.51619240 8.19589470
10.58106870 9.86992160 9.03242400
14.62731510 11.27581420 4.61452260
13.57483800 11.59526340 5.83490040
19.48529460 12.80585280 8.52836235
20.69715960 12.53538860 7.24903830
18.60673320 12.45698940 4.74481170
16.80456660 11.57369560 8.93961015
16.57040610 10.66172480 7.34895585
16.31386530 12.50029700 7.43522025
18.00734040 16.53866680 6.98350170
18.11188170 15.65560360 8.54040945
17.08494030 15.06460340 7.24265895
19.62171330 15.04256440 4.48621605
20.90118720 16.08522240 7.69277835
19.58940480 8.35794660 5.26326990
20.48423430 8.05870500 7.56676860
16.04081580 5.85619940 6.14684610
17.04349740 7.29900720 4.47266130
15.95710770 8.22398440 8.77860870
16.71090000 5.82565180 8.77609395
18.33202560 8.62109780 10.04480715
18.95398500 7.20249180 10.08231855
18.98899980 5.38868300 4.31697180
18.52918710 4.31407120 5.57823960
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 2387
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448337E+04 (-0.4418522E+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 = 14095.72847427
-Hartree energ DENC = -19615.07526299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.52275824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01064447
eigenvalues EBANDS = -1101.67864104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.33663618 eV
energy without entropy = 1448.34728065 energy(sigma->0) = 1448.34018434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1218076E+04 (-0.1141514E+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 = 14095.72847427
-Hartree energ DENC = -19615.07526299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.52275824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02827161
eigenvalues EBANDS = -2319.79332706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.26086624 eV
energy without entropy = 230.23259464 energy(sigma->0) = 230.25144238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5881134E+03 (-0.5843937E+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 = 14095.72847427
-Hartree energ DENC = -19615.07526299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.52275824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02360238
eigenvalues EBANDS = -2907.90201625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.85249218 eV
energy without entropy = -357.87609455 energy(sigma->0) = -357.86035964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7172847E+02 (-0.7143190E+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 = 14095.72847427
-Hartree energ DENC = -19615.07526299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.52275824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03296986
eigenvalues EBANDS = -2979.63985056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.58095900 eV
energy without entropy = -429.61392886 energy(sigma->0) = -429.59194896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1675374E+01 (-0.1672369E+01)
number of electron 183.9999907 magnetization
augmentation part 8.2806317 magnetization
Broyden mixing:
rms(total) = 0.42858E+01 rms(broyden)= 0.42833E+01
rms(prec ) = 0.44492E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -19615.07526299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.52275824
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03362055
eigenvalues EBANDS = -2981.31587533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.25633308 eV
energy without entropy = -431.28995364 energy(sigma->0) = -431.26753993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4707180E+02 (-0.1518820E+02)
number of electron 183.9999923 magnetization
augmentation part 6.3377989 magnetization
Broyden mixing:
rms(total) = 0.20911E+01 rms(broyden)= 0.20903E+01
rms(prec ) = 0.21290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20045.32090968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93179877
PAW double counting = 10072.78113652 -9927.27449102
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -2524.28384628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.18453597 eV
energy without entropy = -384.19613184 energy(sigma->0) = -384.18840126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3407003E+01 (-0.1324031E+01)
number of electron 183.9999924 magnetization
augmentation part 6.0623897 magnetization
Broyden mixing:
rms(total) = 0.10582E+01 rms(broyden)= 0.10579E+01
rms(prec ) = 0.10831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20181.90220815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.83088816
PAW double counting = 14841.30911739 -14696.46607202
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2391.53103440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.77753336 eV
energy without entropy = -380.78912917 energy(sigma->0) = -380.78139863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1498497E+01 (-0.1977302E+00)
number of electron 183.9999924 magnetization
augmentation part 6.1503419 magnetization
Broyden mixing:
rms(total) = 0.41961E+00 rms(broyden)= 0.41958E+00
rms(prec ) = 0.43815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
2.2864 1.0814 1.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20256.16385469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.89148475
PAW double counting = 17096.59321842 -16951.97714777
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2319.60451244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.27903605 eV
energy without entropy = -379.29063188 energy(sigma->0) = -379.28290133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5654138E+00 (-0.5656399E-01)
number of electron 183.9999924 magnetization
augmentation part 6.1200220 magnetization
Broyden mixing:
rms(total) = 0.89270E-01 rms(broyden)= 0.89214E-01
rms(prec ) = 0.10942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
2.2863 1.0497 1.0497 1.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20340.27764326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.12253503
PAW double counting = 18754.80512438 -18610.48443357
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2238.86098052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.71362227 eV
energy without entropy = -378.72521808 energy(sigma->0) = -378.71748754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5422627E-01 (-0.9274954E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1079349 magnetization
Broyden mixing:
rms(total) = 0.63891E-01 rms(broyden)= 0.63877E-01
rms(prec ) = 0.80341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
0.8961 1.1169 1.1169 1.9911 1.9911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20363.04311453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.66871228
PAW double counting = 18813.37574099 -18668.99860582
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2216.64390460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65939600 eV
energy without entropy = -378.67099181 energy(sigma->0) = -378.66326127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3051826E-01 (-0.1565118E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1105821 magnetization
Broyden mixing:
rms(total) = 0.31695E-01 rms(broyden)= 0.31690E-01
rms(prec ) = 0.48456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
2.4381 2.4381 1.0162 1.0162 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20382.76045719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96616351
PAW double counting = 18792.42900591 -18647.96509471
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2197.28027093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.62887774 eV
energy without entropy = -378.64047355 energy(sigma->0) = -378.63274301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1731281E-01 (-0.1620233E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1069977 magnetization
Broyden mixing:
rms(total) = 0.18704E-01 rms(broyden)= 0.18700E-01
rms(prec ) = 0.31016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5840
3.1181 2.5056 0.9634 1.1691 1.1691 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20405.61405926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39014414
PAW double counting = 18797.92999907 -18653.42418025
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2174.87524431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.61156493 eV
energy without entropy = -378.62316074 energy(sigma->0) = -378.61543020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3905862E-02 (-0.1706633E-02)
number of electron 183.9999925 magnetization
augmentation part 6.1030571 magnetization
Broyden mixing:
rms(total) = 0.13506E-01 rms(broyden)= 0.13498E-01
rms(prec ) = 0.20365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
3.3455 2.4784 1.3117 1.3117 1.0345 1.0345 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20423.53718094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61108487
PAW double counting = 18769.45447425 -18624.92596029
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2157.19966435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.61547079 eV
energy without entropy = -378.62706661 energy(sigma->0) = -378.61933606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1145154E-01 (-0.5498844E-03)
number of electron 183.9999925 magnetization
augmentation part 6.1031058 magnetization
Broyden mixing:
rms(total) = 0.11066E-01 rms(broyden)= 0.11060E-01
rms(prec ) = 0.15538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
3.6985 2.4141 1.8081 1.1893 1.1893 0.9593 0.9593 1.1439 1.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20431.47825295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66186147
PAW double counting = 18757.61897521 -18613.08450865
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2149.32677309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.62692234 eV
energy without entropy = -378.63851815 energy(sigma->0) = -378.63078761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1214374E-01 (-0.2846889E-03)
number of electron 183.9999925 magnetization
augmentation part 6.1028249 magnetization
Broyden mixing:
rms(total) = 0.54850E-02 rms(broyden)= 0.54810E-02
rms(prec ) = 0.86594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8058
5.6431 2.6560 2.3994 1.0606 1.0606 1.1758 1.0843 1.0843 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20439.30037241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71679196
PAW double counting = 18754.67134242 -18610.13488562
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2141.57371812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.63906608 eV
energy without entropy = -378.65066190 energy(sigma->0) = -378.64293135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8642579E-02 (-0.1527423E-03)
number of electron 183.9999925 magnetization
augmentation part 6.1031698 magnetization
Broyden mixing:
rms(total) = 0.50892E-02 rms(broyden)= 0.50880E-02
rms(prec ) = 0.63354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8073
5.7951 2.7984 2.4057 1.1855 1.1855 1.0964 1.0964 1.2438 1.2438 0.9559
0.8733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20445.22538613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73164367
PAW double counting = 18745.32920713 -18600.78785201
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2135.67709701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.64770866 eV
energy without entropy = -378.65930448 energy(sigma->0) = -378.65157393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8980045E-02 (-0.1730067E-03)
number of electron 183.9999925 magnetization
augmentation part 6.1030412 magnetization
Broyden mixing:
rms(total) = 0.52237E-02 rms(broyden)= 0.52195E-02
rms(prec ) = 0.58944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
5.9664 2.8770 2.4167 1.1180 1.1180 1.2961 1.2961 1.0826 1.0826 1.0158
0.7998 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20446.58519383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72464727
PAW double counting = 18750.38661452 -18605.84626046
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2134.31827189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65668870 eV
energy without entropy = -378.66828453 energy(sigma->0) = -378.66055398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4561019E-02 (-0.2372205E-04)
number of electron 183.9999925 magnetization
augmentation part 6.1024573 magnetization
Broyden mixing:
rms(total) = 0.33410E-02 rms(broyden)= 0.33407E-02
rms(prec ) = 0.38873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
6.8711 3.5192 2.4042 2.4042 1.0110 1.0110 1.1745 1.1745 1.0420 1.0420
0.9300 0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20447.19106989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72235719
PAW double counting = 18755.40418512 -18610.86481453
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2133.71368331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.66124972 eV
energy without entropy = -378.67284555 energy(sigma->0) = -378.66511500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5331366E-02 (-0.4985582E-04)
number of electron 183.9999925 magnetization
augmentation part 6.1026373 magnetization
Broyden mixing:
rms(total) = 0.13120E-02 rms(broyden)= 0.13100E-02
rms(prec ) = 0.16613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8773
7.3882 3.8205 2.4114 2.4114 1.0017 1.0017 1.0844 1.0844 1.0870 1.0870
1.1499 0.9713 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20448.04548660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71256288
PAW double counting = 18759.82233605 -18615.28154190
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.85622721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.66658109 eV
energy without entropy = -378.67817692 energy(sigma->0) = -378.67044636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1322754E-02 (-0.5384261E-05)
number of electron 183.9999925 magnetization
augmentation part 6.1025333 magnetization
Broyden mixing:
rms(total) = 0.85948E-03 rms(broyden)= 0.85895E-03
rms(prec ) = 0.11483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9059
7.8374 4.0714 2.4731 2.4731 1.0122 1.0122 1.3250 1.3250 1.1215 1.1215
1.0753 1.0753 0.9172 0.9172 0.8309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20448.22532347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71182722
PAW double counting = 18759.97041275 -18615.42960057
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.67699547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.66790384 eV
energy without entropy = -378.67949967 energy(sigma->0) = -378.67176912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1273429E-02 (-0.5356369E-05)
number of electron 183.9999925 magnetization
augmentation part 6.1026444 magnetization
Broyden mixing:
rms(total) = 0.59304E-03 rms(broyden)= 0.59271E-03
rms(prec ) = 0.77589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9092
7.9551 4.4914 2.5180 2.5180 1.7428 0.9990 0.9990 1.1240 1.1240 1.1423
1.1423 1.0242 1.0242 0.9109 0.9158 0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20448.27117115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70789394
PAW double counting = 18758.63476070 -18614.09343369
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.62900276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.66917727 eV
energy without entropy = -378.68077310 energy(sigma->0) = -378.67304255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6242391E-03 (-0.1746897E-05)
number of electron 183.9999925 magnetization
augmentation part 6.1025653 magnetization
Broyden mixing:
rms(total) = 0.39964E-03 rms(broyden)= 0.39957E-03
rms(prec ) = 0.52711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9755
8.2611 5.1088 2.9458 2.5855 2.0261 1.0049 1.0049 1.1698 1.1698 1.2592
1.1241 1.1241 1.0590 1.0590 0.9494 0.8661 0.8661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20448.34289054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70882448
PAW double counting = 18758.88773525 -18614.34677942
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.55846697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.66980151 eV
energy without entropy = -378.68139734 energy(sigma->0) = -378.67366679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4612661E-03 (-0.2271466E-05)
number of electron 183.9999925 magnetization
augmentation part 6.1025852 magnetization
Broyden mixing:
rms(total) = 0.28103E-03 rms(broyden)= 0.28080E-03
rms(prec ) = 0.34151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9509
8.2706 5.4519 2.9869 2.4462 2.2690 1.0049 1.0049 1.1467 1.1467 1.2334
1.2334 1.0862 1.0862 1.0387 1.0387 0.8611 0.9054 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20448.39719726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70824141
PAW double counting = 18758.08716012 -18613.54611053
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.50413220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.67026278 eV
energy without entropy = -378.68185861 energy(sigma->0) = -378.67412805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8773098E-04 (-0.2143944E-06)
number of electron 183.9999925 magnetization
augmentation part 6.1026002 magnetization
Broyden mixing:
rms(total) = 0.21353E-03 rms(broyden)= 0.21348E-03
rms(prec ) = 0.26239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9770
8.4478 5.6478 3.1754 2.6569 2.1042 1.8180 1.0067 1.0067 1.2518 1.2518
1.3096 1.0626 1.0626 1.0407 1.0407 1.0136 0.9173 0.8741 0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20448.40187562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70806475
PAW double counting = 18758.23763610 -18613.69665718
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.49929424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.67035051 eV
energy without entropy = -378.68194634 energy(sigma->0) = -378.67421579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1213956E-03 (-0.4233519E-06)
number of electron 183.9999925 magnetization
augmentation part 6.1026304 magnetization
Broyden mixing:
rms(total) = 0.21220E-03 rms(broyden)= 0.21209E-03
rms(prec ) = 0.23343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9796
8.6322 5.9160 3.5920 2.5688 2.3411 2.0333 1.0079 1.0079 1.1199 1.1199
1.1166 1.1166 1.1070 1.1070 1.1654 0.9801 0.9801 0.9524 0.8635 0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20448.41595860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70764043
PAW double counting = 18757.99671197 -18613.45569696
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.48494443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.67047190 eV
energy without entropy = -378.68206773 energy(sigma->0) = -378.67433718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3488952E-04 (-0.1357573E-06)
number of electron 183.9999925 magnetization
augmentation part 6.1026108 magnetization
Broyden mixing:
rms(total) = 0.12992E-03 rms(broyden)= 0.12989E-03
rms(prec ) = 0.14581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9929
8.6306 6.2421 3.9917 2.5755 2.5755 1.9067 1.2624 1.2624 1.0132 1.0132
1.2946 1.2946 1.1278 1.1278 1.0399 1.0399 0.9669 0.9669 0.8693 0.8693
0.7809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20448.43434600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70800799
PAW double counting = 18758.05649670 -18613.51554267
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.46689851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.67050679 eV
energy without entropy = -378.68210262 energy(sigma->0) = -378.67437207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2363864E-04 (-0.1480259E-06)
number of electron 183.9999925 magnetization
augmentation part 6.1025821 magnetization
Broyden mixing:
rms(total) = 0.10060E-03 rms(broyden)= 0.10047E-03
rms(prec ) = 0.11047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
8.7619 6.4982 4.2996 2.7506 2.4752 2.0585 1.1356 1.1356 1.0177 1.0177
1.3601 1.3601 1.1660 1.1660 1.0949 1.0949 0.9581 0.9581 0.9469 0.9469
0.8676 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20448.44478484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70821963
PAW double counting = 18758.11563020 -18613.57471666
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.45665446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.67053043 eV
energy without entropy = -378.68212626 energy(sigma->0) = -378.67439571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1231454E-04 (-0.4633605E-07)
number of electron 183.9999925 magnetization
augmentation part 6.1025860 magnetization
Broyden mixing:
rms(total) = 0.56718E-04 rms(broyden)= 0.56704E-04
rms(prec ) = 0.64173E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
8.8166 6.8377 4.5594 2.9327 2.5703 2.1346 1.7883 1.1635 1.1635 1.0152
1.0152 1.1724 1.1724 1.1819 1.1819 1.1806 1.0520 1.0520 0.8816 0.8816
0.9166 0.9166 0.8201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20448.44488399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70803835
PAW double counting = 18758.13076444 -18613.58979884
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.45643841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.67054275 eV
energy without entropy = -378.68213858 energy(sigma->0) = -378.67440802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9133371E-05 (-0.3815996E-07)
number of electron 183.9999925 magnetization
augmentation part 6.1025860 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14095.72847427
-Hartree energ DENC = -20448.44687227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70802993
PAW double counting = 18758.16846336 -18613.62748282
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2132.45446577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.67055188 eV
energy without entropy = -378.68214771 energy(sigma->0) = -378.67441716
--------------------------------------------------------------------------------------------------------
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 -57.4419 2 -57.1774 3 -57.9775 4 -57.6729 5 -57.7610
6 -58.1593 7 -92.8513 8 -93.4042 9 -92.8872 10 -92.7737
11 -92.8263 12 -93.3605 13 -93.6676 14 -93.3834 15 -93.0508
16 -93.4770 17 -79.0162 18 -79.4949 19 -80.4131 20 -80.1165
21 -79.6934 22 -79.9618 23 -80.5282 24 -80.2233 25 -71.9164
26 -72.3487 27 -72.1863 28 -72.4941 29 -71.7411 30 -72.9217
31 -41.6698 32 -41.5502 33 -42.7845 34 -41.0800 35 -40.9941
36 -41.1053 37 -41.7620 38 -41.7635 39 -41.6790 40 -44.7308
41 -44.5207 42 -39.6933 43 -40.1615 44 -39.7549 45 -40.1427
46 -39.6742 47 -39.9618 48 -43.0340 49 -42.6185 50 -41.8438
51 -42.9404 52 -41.8891 53 -41.8416 54 -43.2854 55 -41.4677
56 -41.3371 57 -41.1831 58 -41.8141 59 -41.8664 60 -41.7847
61 -44.3433 62 -45.0733 63 -39.8394 64 -39.7851 65 -40.1191
66 -39.6212 67 -40.4966 68 -40.3007 69 -44.1257 70 -47.4250
71 -43.3995 72 -42.7930
E-fermi : -4.5916 XC(G=0): -1.0379 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9811 2.00000
2 -24.9696 2.00000
3 -24.4339 2.00000
4 -24.3629 2.00000
5 -24.1369 2.00000
6 -23.6678 2.00000
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12 -20.2445 2.00000
13 -20.1281 2.00000
14 -19.3801 2.00000
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16 -17.1768 2.00000
17 -16.8827 2.00000
18 -16.6450 2.00000
19 -16.4101 2.00000
20 -16.1745 2.00000
21 -13.7667 2.00000
22 -13.4757 2.00000
23 -13.4404 2.00000
24 -13.1587 2.00000
25 -13.0591 2.00000
26 -12.8050 2.00000
27 -12.7413 2.00000
28 -12.4633 2.00000
29 -12.3932 2.00000
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84 -6.3866 2.00000
85 -6.2395 2.00000
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88 -5.8275 2.00000
89 -5.7723 2.00000
90 -5.5054 2.00000
91 -5.4472 2.00000
92 -4.7599 2.00000
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94 -0.7334 -0.00000
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97 -0.3156 -0.00000
98 -0.2184 -0.00000
99 -0.2043 -0.00000
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104 0.2179 -0.00000
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106 0.3002 -0.00000
107 0.3826 -0.00000
108 0.4372 -0.00000
109 0.4784 -0.00000
110 0.5436 -0.00000
111 0.5743 -0.00000
112 0.6117 -0.00000
113 0.6384 -0.00000
114 0.6641 -0.00000
115 0.7092 -0.00000
116 0.7265 -0.00000
117 0.7410 0.00000
118 0.7736 0.00000
119 0.7924 0.00000
120 0.8211 0.00000
121 0.8426 0.00000
122 0.8974 0.00000
123 0.9316 0.00000
124 0.9428 0.00000
125 0.9895 0.00000
126 1.0202 0.00000
127 1.0661 0.00000
128 1.0703 0.00000
129 1.1228 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
10.172 13.526 0.001 0.003 -0.001 -0.004 -0.010 0.002
13.526 17.986 0.002 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.002 -4.308 0.002 -0.003 8.430 -0.003 0.006
0.003 0.004 0.002 -4.305 0.001 -0.003 8.424 -0.002
-0.001 -0.001 -0.003 0.001 -4.302 0.006 -0.002 8.418
-0.004 -0.005 8.430 -0.003 0.006 -18.628 0.006 -0.012
-0.010 -0.013 -0.003 8.424 -0.002 0.006 -18.617 0.003
0.002 0.003 0.006 -0.002 8.418 -0.012 0.003 -18.605
total augmentation occupancy for first ion, spin component: 1
7.391 -3.153 0.078 0.175 -0.024 0.011 0.027 -0.004
-3.153 1.372 -0.061 -0.143 0.020 -0.006 -0.015 0.002
0.078 -0.061 1.602 -0.005 -0.013 0.139 -0.004 0.006
0.175 -0.143 -0.005 1.599 0.003 -0.004 0.132 -0.002
-0.024 0.020 -0.013 0.003 1.626 0.006 -0.002 0.127
0.011 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001
0.027 -0.015 -0.004 0.132 -0.002 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.002 0.127 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 4867.68445 3874.07025 5353.96123 570.50479 -396.69101 1226.02157
Hartree 6877.95882 5924.82843 7645.65985 543.34960 -365.48708 1238.75970
E(xc) -723.20335 -723.52573 -723.56654 0.12437 -0.32220 -0.07982
Local -13732.58916-11768.86642-14984.47753 -1130.41740 748.26634 -2470.15064
n-local -65.70466 -58.42891 -62.56327 -2.35619 1.78523 -6.62468
augment 10.55662 9.11478 10.09371 0.49010 1.11968 0.10767
Kinetic 2746.90174 2728.73888 2731.07717 9.10385 14.08484 11.88379
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6327867 -1.3059731 -17.0526278 -9.2008916 2.7557937 -0.0824145
in kB -1.0027470 -0.2324889 -3.0357037 -1.6379400 0.4905856 -0.0146714
external PRESSURE = -1.4236466 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.558E+02 -.658E+02 -.419E+02 -.213E-13 -.270E-12 -.711E-13 -.558E+02 0.658E+02 0.419E+02 0.106E-02 -.359E-03 -.671E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.29132 10.56883 4.70472 0.325039 -0.082333 0.017737
7.78230 7.92343 4.05781 0.092911 -0.314924 0.003073
3.90179 9.14879 3.23789 0.014518 -0.032501 -0.023715
19.66149 12.82784 7.43863 0.346681 0.271413 0.110075
16.93883 11.62970 7.83197 -1.281363 -0.182062 -1.106498
18.06701 15.52951 7.43646 -0.196018 0.053135 -0.215060
7.87172 9.77427 4.11755 0.442687 -0.035855 -0.990157
4.90654 10.70622 3.49245 0.022209 0.069662 0.376938
10.65498 10.85682 5.30938 -0.941601 -1.204496 -0.627625
13.16155 9.40786 5.06043 0.197857 0.879311 1.286878
11.06698 8.44522 7.12965 -0.267390 0.236146 -0.318605
18.49809 11.55463 6.82481 -0.415570 -0.191592 -0.305630
19.53237 14.53059 6.75085 0.135082 0.461723 0.045824
19.28718 8.46480 6.75290 0.894300 0.051457 -0.299153
17.34423 6.39685 5.65883 -1.874007 2.427182 -0.293787
17.04987 7.25994 8.45448 2.847439 0.262236 3.718729
8.14769 10.19777 2.51565 -0.749706 1.112401 -0.085598
9.13308 10.22504 5.07473 -0.044724 0.328479 0.366030
5.62991 11.26386 2.08975 -0.343485 0.087526 -0.010797
3.88677 11.90082 4.04333 -0.473784 0.113374 -0.051827
18.03512 11.72871 5.18829 1.437887 1.070975 0.486341
19.16177 10.06494 7.12409 -0.435392 -0.017502 -0.232270
19.61195 14.22574 5.09335 -0.455575 1.645067 -0.918056
20.91497 15.42311 7.02759 -0.032414 -1.146957 -1.142721
11.65569 9.56969 5.90771 -0.194172 -0.526386 0.150916
10.12406 9.14755 8.40748 1.015798 1.172916 0.944200
13.55299 11.11022 4.95073 4.179737 0.280703 -1.322689
17.92412 7.40290 6.98392 -0.190732 -0.014571 -0.506966
18.39423 7.73564 9.88718 -17.357895 5.995361 -9.282438
18.20841 5.18209 4.96000 2.822328 -4.050019 0.771838
5.93476 10.00557 5.57770 -0.047656 0.103941 0.238403
6.56595 11.59280 5.01837 -0.193166 -0.056897 0.102665
7.51562 10.88535 2.11353 0.884397 -1.198483 0.743815
7.61154 7.39959 4.99838 -0.140362 0.035009 0.402353
8.71857 7.50351 3.66654 0.097780 0.085979 -0.171732
6.98249 7.63316 3.36620 -0.092634 -0.075134 -0.123702
3.12023 9.33020 2.47908 0.062765 -0.125544 0.050163
3.40519 8.84133 4.17781 0.081080 0.043062 -0.152224
4.53635 8.31197 2.90147 -0.115767 0.053926 -0.019796
5.01461 11.72798 1.50036 0.059598 0.089858 -0.187489
2.99643 11.63844 4.34034 0.245298 0.082549 -0.129750
11.15140 11.27077 4.02220 0.180186 0.326700 -0.752075
10.58299 11.97823 6.21434 -0.122205 0.633672 0.694678
14.00072 8.51421 5.91749 0.120400 -0.085650 -0.037011
13.27082 8.96150 3.69036 -0.243854 -0.453749 -0.820745
10.14371 7.47820 6.48847 -0.082820 -0.179287 -0.012755
12.26057 7.74421 7.66597 0.049659 0.022878 0.164135
9.20291 9.51619 8.19589 -0.289331 -0.130046 -0.222590
10.58107 9.86992 9.03242 -0.434803 -1.069813 -0.774959
14.62732 11.27581 4.61452 -2.973850 -0.418789 0.494587
13.57484 11.59526 5.83490 -0.243863 0.214206 0.787732
19.48529 12.80585 8.52836 0.194422 0.139486 -0.039918
20.69716 12.53539 7.24904 0.350797 -0.150678 0.033726
18.60673 12.45699 4.74481 -1.027776 -1.176383 0.808638
16.80457 11.57370 8.93961 0.547499 -0.084695 -0.704762
16.57041 10.66172 7.34896 -0.624983 0.863221 0.743731
16.31387 12.50030 7.43522 0.425231 -1.039290 0.411409
18.00734 16.53867 6.98350 0.122040 -0.134834 0.113970
18.11188 15.65560 8.54041 0.226417 -0.059045 -0.333063
17.08494 15.06460 7.24266 0.132837 -0.122430 -0.081806
19.62171 15.04256 4.48622 0.039940 -1.550445 1.165967
20.90119 16.08522 7.69278 -0.029439 1.195858 1.216981
19.58940 8.35795 5.26327 -0.088810 -0.068266 0.404690
20.48423 8.05870 7.56677 -0.267518 -0.147722 -0.195752
16.04082 5.85620 6.14685 0.093862 -0.129564 0.189896
17.04350 7.29901 4.47266 0.128388 -0.134427 0.373748
15.95711 8.22398 8.77861 -0.015850 -0.073176 -0.341917
16.71090 5.82565 8.77609 -0.145116 0.346512 -0.300617
18.33203 8.62110 10.04481 0.294491 6.673794 1.808983
18.95398 7.20249 10.08232 14.667606 -13.135170 5.253531
18.98900 5.38868 4.31697 -0.458423 -0.015289 0.263227
18.52919 4.31407 5.57824 -0.887111 2.184286 -1.609355
-----------------------------------------------------------------------------------
total drift: -0.010051 -0.037594 -0.010195
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -378.6705518799 eV
energy without entropy= -378.6821477105 energy(sigma->0) = -378.67441716
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.505 0.013 2.191
2 0.674 1.515 0.018 2.207
3 0.671 1.500 0.017 2.187
4 0.675 1.519 0.014 2.208
5 0.666 1.469 0.016 2.150
6 0.669 1.487 0.017 2.173
7 0.666 0.959 0.332 1.957
8 0.675 0.968 0.322 1.965
9 0.684 0.986 0.274 1.945
10 0.687 0.996 0.237 1.920
11 0.680 0.980 0.231 1.890
12 0.666 0.952 0.324 1.941
13 0.670 0.951 0.311 1.932
14 0.670 0.946 0.267 1.884
15 0.683 1.010 0.263 1.955
16 0.681 0.914 0.186 1.781
17 1.244 2.921 0.009 4.174
18 1.233 2.974 0.004 4.211
19 1.246 2.946 0.011 4.203
20 1.245 2.943 0.010 4.198
21 1.249 2.894 0.009 4.152
22 1.237 2.966 0.005 4.208
23 1.247 2.912 0.009 4.168
24 1.245 2.963 0.011 4.219
25 0.974 2.202 0.006 3.182
26 0.969 2.201 0.014 3.184
27 0.989 2.147 0.015 3.151
28 0.977 2.200 0.006 3.183
29 0.981 2.384 0.021 3.386
30 0.974 2.201 0.013 3.187
31 0.160 0.002 0.000 0.163
32 0.158 0.002 0.000 0.160
33 0.139 0.005 0.000 0.144
34 0.164 0.002 0.000 0.166
35 0.162 0.002 0.000 0.164
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.160 0.002 0.000 0.162
39 0.160 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.153 0.006 0.000 0.159
42 0.158 0.001 0.000 0.159
43 0.158 0.001 0.000 0.159
44 0.152 0.001 0.000 0.153
45 0.157 0.001 0.000 0.158
46 0.153 0.001 0.000 0.154
47 0.152 0.001 0.000 0.153
48 0.162 0.004 0.000 0.166
49 0.152 0.003 0.000 0.155
50 0.137 0.002 0.000 0.139
51 0.165 0.004 0.000 0.170
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.163
54 0.137 0.005 0.000 0.142
55 0.156 0.002 0.000 0.159
56 0.154 0.002 0.000 0.156
57 0.154 0.002 0.000 0.156
58 0.160 0.002 0.000 0.162
59 0.159 0.002 0.000 0.161
60 0.161 0.002 0.000 0.163
61 0.142 0.005 0.000 0.147
62 0.165 0.007 0.001 0.172
63 0.149 0.001 0.000 0.150
64 0.150 0.001 0.000 0.151
65 0.152 0.001 0.000 0.152
66 0.149 0.001 0.000 0.149
67 0.149 0.001 0.000 0.150
68 0.148 0.001 0.000 0.149
69 0.197 0.007 0.000 0.204
70 0.246 0.011 0.001 0.257
71 0.156 0.004 0.000 0.160
72 0.140 0.003 0.000 0.143
--------------------------------------------------
tot 33.22 55.62 2.99 91.84
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 698.831
User time (sec): 633.152
System time (sec): 65.679
Elapsed time (sec): 700.799
Maximum memory used (kb): 1292328.
Average memory used (kb): N/A
Minor page faults: 358650
Major page faults: 0
Voluntary context switches: 12182