iterations/neb0_image03_iter13_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:06:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.409- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.67
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.73 16 1.75 15 1.76
29 0.622 0.601 0.299- 70 1.01 69 1.02 16 1.73
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.01
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 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)
0.352976110 0.550240080 0.422171800
0.365558380 0.441260620 0.568646050
0.457231710 0.534881690 0.411684830
0.589011350 0.332411390 0.309713390
0.525013160 0.374570390 0.463340870
0.512161780 0.232707620 0.268172830
0.333897410 0.517217370 0.533237690
0.408174230 0.592465980 0.417937490
0.228650460 0.500866280 0.555903810
0.172984210 0.417850780 0.679107410
0.224604300 0.352143880 0.523326530
0.584245700 0.365892410 0.426748580
0.573044260 0.243334700 0.291736950
0.650608440 0.485767740 0.460360910
0.641590200 0.594565120 0.597760460
0.611152050 0.620564180 0.408521320
0.337184820 0.577526810 0.608494360
0.281030790 0.495328400 0.525240540
0.409826980 0.636735440 0.513122350
0.408503620 0.643407780 0.330178840
0.612920010 0.316907140 0.494744990
0.606868900 0.441026610 0.431687220
0.588226960 0.204703530 0.386045070
0.602731090 0.206269280 0.211908200
0.209043280 0.422137880 0.587313600
0.225832670 0.364623400 0.409775450
0.125474760 0.466195260 0.672029980
0.635081250 0.566832450 0.487398240
0.622328900 0.601272120 0.298529710
0.694257350 0.614320180 0.634159970
0.352521940 0.509807700 0.372135140
0.328013670 0.587364230 0.400170730
0.360941030 0.609654980 0.595421500
0.362225560 0.400269520 0.520141850
0.352886640 0.423195570 0.633149640
0.401271320 0.452241340 0.576905570
0.489036390 0.562448310 0.410972010
0.455811490 0.504238700 0.350769190
0.458172800 0.500721510 0.469113140
0.435032470 0.666129920 0.523364180
0.436852040 0.652085450 0.301411990
0.222902060 0.546519980 0.633883830
0.203169980 0.527427510 0.478180230
0.160114280 0.346131870 0.687322950
0.196029510 0.442162470 0.761031120
0.270522560 0.330451880 0.548242570
0.191484530 0.298728080 0.543666910
0.252285580 0.388520080 0.381804340
0.197344000 0.375206060 0.375749550
0.125295380 0.513784640 0.695764120
0.102804640 0.460188940 0.622229230
0.569597670 0.364175640 0.263759410
0.624335250 0.337554220 0.290126570
0.611314620 0.269753620 0.477208760
0.505939730 0.407528060 0.418741070
0.523754530 0.396121710 0.530804070
0.508192500 0.325693360 0.465686810
0.502851540 0.179589970 0.263543440
0.502898340 0.256860250 0.204814880
0.491748870 0.255588520 0.320937010
0.591049370 0.156367170 0.383796390
0.589562420 0.202319120 0.153110300
0.672634940 0.457066750 0.541037410
0.682318460 0.485442820 0.383697160
0.614057720 0.656639930 0.604388640
0.625214520 0.541593630 0.659424620
0.561409650 0.619784110 0.416032830
0.628175740 0.689410710 0.426419990
0.605917660 0.562898850 0.268755560
0.653825070 0.604831770 0.274532960
0.715765130 0.577113650 0.651960140
0.711335230 0.653487170 0.606879010
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)
0.35297611 0.55024008 0.42217180
0.36555838 0.44126062 0.56864605
0.45723171 0.53488169 0.41168483
0.58901135 0.33241139 0.30971339
0.52501316 0.37457039 0.46334087
0.51216178 0.23270762 0.26817283
0.33389741 0.51721737 0.53323769
0.40817423 0.59246598 0.41793749
0.22865046 0.50086628 0.55590381
0.17298421 0.41785078 0.67910741
0.22460430 0.35214388 0.52332653
0.58424570 0.36589241 0.42674858
0.57304426 0.24333470 0.29173695
0.65060844 0.48576774 0.46036091
0.64159020 0.59456512 0.59776046
0.61115205 0.62056418 0.40852132
0.33718482 0.57752681 0.60849436
0.28103079 0.49532840 0.52524054
0.40982698 0.63673544 0.51312235
0.40850362 0.64340778 0.33017884
0.61292001 0.31690714 0.49474499
0.60686890 0.44102661 0.43168722
0.58822696 0.20470353 0.38604507
0.60273109 0.20626928 0.21190820
0.20904328 0.42213788 0.58731360
0.22583267 0.36462340 0.40977545
0.12547476 0.46619526 0.67202998
0.63508125 0.56683245 0.48739824
0.62232890 0.60127212 0.29852971
0.69425735 0.61432018 0.63415997
0.35252194 0.50980770 0.37213514
0.32801367 0.58736423 0.40017073
0.36094103 0.60965498 0.59542150
0.36222556 0.40026952 0.52014185
0.35288664 0.42319557 0.63314964
0.40127132 0.45224134 0.57690557
0.48903639 0.56244831 0.41097201
0.45581149 0.50423870 0.35076919
0.45817280 0.50072151 0.46911314
0.43503247 0.66612992 0.52336418
0.43685204 0.65208545 0.30141199
0.22290206 0.54651998 0.63388383
0.20316998 0.52742751 0.47818023
0.16011428 0.34613187 0.68732295
0.19602951 0.44216247 0.76103112
0.27052256 0.33045188 0.54824257
0.19148453 0.29872808 0.54366691
0.25228558 0.38852008 0.38180434
0.19734400 0.37520606 0.37574955
0.12529538 0.51378464 0.69576412
0.10280464 0.46018894 0.62222923
0.56959767 0.36417564 0.26375941
0.62433525 0.33755422 0.29012657
0.61131462 0.26975362 0.47720876
0.50593973 0.40752806 0.41874107
0.52375453 0.39612171 0.53080407
0.50819250 0.32569336 0.46568681
0.50285154 0.17958997 0.26354344
0.50289834 0.25686025 0.20481488
0.49174887 0.25558852 0.32093701
0.59104937 0.15636717 0.38379639
0.58956242 0.20231912 0.15311030
0.67263494 0.45706675 0.54103741
0.68231846 0.48544282 0.38369716
0.61405772 0.65663993 0.60438864
0.62521452 0.54159363 0.65942462
0.56140965 0.61978411 0.41603283
0.62817574 0.68941071 0.42641999
0.60591766 0.56289885 0.26875556
0.65382507 0.60483177 0.27453296
0.71576513 0.57711365 0.65196014
0.71133523 0.65348717 0.60687901
position of ions in cartesian coordinates (Angst):
10.58928330 11.00480160 6.33257700
10.96675140 8.82521240 8.52969075
13.71695130 10.69763380 6.17527245
17.67034050 6.64822780 4.64570085
15.75039480 7.49140780 6.95011305
15.36485340 4.65415240 4.02259245
10.01692230 10.34434740 7.99856535
12.24522690 11.84931960 6.26906235
6.85951380 10.01732560 8.33855715
5.18952630 8.35701560 10.18661115
6.73812900 7.04287760 7.84989795
17.52737100 7.31784820 6.40122870
17.19132780 4.86669400 4.37605425
19.51825320 9.71535480 6.90541365
19.24770600 11.89130240 8.96640690
18.33456150 12.41128360 6.12781980
10.11554460 11.55053620 9.12741540
8.43092370 9.90656800 7.87860810
12.29480940 12.73470880 7.69683525
12.25510860 12.86815560 4.95268260
18.38760030 6.33814280 7.42117485
18.20606700 8.82053220 6.47530830
17.64680880 4.09407060 5.79067605
18.08193270 4.12538560 3.17862300
6.27129840 8.44275760 8.80970400
6.77498010 7.29246800 6.14663175
3.76424280 9.32390520 10.08044970
19.05243750 11.33664900 7.31097360
18.66986700 12.02544240 4.47794565
20.82772050 12.28640360 9.51239955
10.57565820 10.19615400 5.58202710
9.84041010 11.74728460 6.00256095
10.82823090 12.19309960 8.93132250
10.86676680 8.00539040 7.80212775
10.58659920 8.46391140 9.49724460
12.03813960 9.04482680 8.65358355
14.67109170 11.24896620 6.16458015
13.67434470 10.08477400 5.26153785
13.74518400 10.01443020 7.03669710
13.05097410 13.32259840 7.85046270
13.10556120 13.04170900 4.52117985
6.68706180 10.93039960 9.50825745
6.09509940 10.54855020 7.17270345
4.80342840 6.92263740 10.30984425
5.88088530 8.84324940 11.41546680
8.11567680 6.60903760 8.22363855
5.74453590 5.97456160 8.15500365
7.56856740 7.77040160 5.72706510
5.92032000 7.50412120 5.63624325
3.75886140 10.27569280 10.43646180
3.08413920 9.20377880 9.33343845
17.08793010 7.28351280 3.95639115
18.73005750 6.75108440 4.35189855
18.33943860 5.39507240 7.15813140
15.17819190 8.15056120 6.28111605
15.71263590 7.92243420 7.96206105
15.24577500 6.51386720 6.98530215
15.08554620 3.59179940 3.95315160
15.08695020 5.13720500 3.07222320
14.75246610 5.11177040 4.81405515
17.73148110 3.12734340 5.75694585
17.68687260 4.04638240 2.29665450
20.17904820 9.14133500 8.11556115
20.46955380 9.70885640 5.75545740
18.42173160 13.13279860 9.06582960
18.75643560 10.83187260 9.89136930
16.84228950 12.39568220 6.24049245
18.84527220 13.78821420 6.39629985
18.17752980 11.25797700 4.03133340
19.61475210 12.09663540 4.11799440
21.47295390 11.54227300 9.77940210
21.34005690 13.06974340 9.10318515
--------------------------------------------------------------------------------------------------------
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 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2397
Maximum index for augmentation-charges 4255 (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 : 306
total energy-change (2. order) : 0.1618532E+04 (-0.4227577E+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 = 14650.44524394
-Hartree energ DENC = -20168.72092779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69130137
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02702179
eigenvalues EBANDS = -932.70608837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.53245955 eV
energy without entropy = 1618.55948134 energy(sigma->0) = 1618.54146681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320917E+04 (-0.1243678E+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 = 14650.44524394
-Hartree energ DENC = -20168.72092779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69130137
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05066719
eigenvalues EBANDS = -2253.70040204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.61583486 eV
energy without entropy = 297.56516767 energy(sigma->0) = 297.59894579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549790E+03 (-0.6513723E+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 = 14650.44524394
-Hartree energ DENC = -20168.72092779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69130137
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01727083
eigenvalues EBANDS = -2908.64605167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.36321114 eV
energy without entropy = -357.38048196 energy(sigma->0) = -357.36896808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7606350E+02 (-0.7574473E+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 = 14650.44524394
-Hartree energ DENC = -20168.72092779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69130137
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03051255
eigenvalues EBANDS = -2984.72279470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42671244 eV
energy without entropy = -433.45722499 energy(sigma->0) = -433.43688329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738770E+01 (-0.1736564E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2980504 magnetization
Broyden mixing:
rms(total) = 0.42687E+01 rms(broyden)= 0.42661E+01
rms(prec ) = 0.44291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20168.72092779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69130137
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03075009
eigenvalues EBANDS = -2986.46180222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16548243 eV
energy without entropy = -435.19623251 energy(sigma->0) = -435.17573246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4607019E+02 (-0.1514229E+02)
number of electron 183.9999962 magnetization
augmentation part 6.3942022 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01
rms(prec ) = 0.21218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20595.89731088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05938880
PAW double counting = 10129.86951811 -9984.39007093
entropy T*S EENTRO = 0.04401189
eigenvalues EBANDS = -2533.46778311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09529658 eV
energy without entropy = -389.13930847 energy(sigma->0) = -389.10996721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3496496E+01 (-0.1239054E+01)
number of electron 183.9999961 magnetization
augmentation part 6.1024353 magnetization
Broyden mixing:
rms(total) = 0.10440E+01 rms(broyden)= 0.10438E+01
rms(prec ) = 0.10693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20735.44730569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23644646
PAW double counting = 15029.33730131 -14884.57124378
entropy T*S EENTRO = 0.04633122
eigenvalues EBANDS = -2397.88727941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59880034 eV
energy without entropy = -385.64513157 energy(sigma->0) = -385.61424408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1437447E+01 (-0.2777508E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1978221 magnetization
Broyden mixing:
rms(total) = 0.43386E+00 rms(broyden)= 0.43378E+00
rms(prec ) = 0.45258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
2.2409 1.0690 1.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20806.16670683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24280519
PAW double counting = 17261.35779066 -17116.80419351
entropy T*S EENTRO = 0.02591625
eigenvalues EBANDS = -2329.50391466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16135337 eV
energy without entropy = -384.18726962 energy(sigma->0) = -384.16999212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5627466E+00 (-0.8373295E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1702035 magnetization
Broyden mixing:
rms(total) = 0.12005E+00 rms(broyden)= 0.11983E+00
rms(prec ) = 0.14073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.3000 1.0990 0.9650 0.9650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20885.09702585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34369386
PAW double counting = 18905.86002453 -18761.60135068
entropy T*S EENTRO = 0.03035152
eigenvalues EBANDS = -2253.82124971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59860680 eV
energy without entropy = -383.62895832 energy(sigma->0) = -383.60872397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6038430E-01 (-0.4276697E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1597819 magnetization
Broyden mixing:
rms(total) = 0.81206E-01 rms(broyden)= 0.81017E-01
rms(prec ) = 0.97161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
2.2544 1.3453 1.0194 1.0194 0.6134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20903.84939989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93584711
PAW double counting = 19018.04974411 -18873.76636764
entropy T*S EENTRO = 0.03169910
eigenvalues EBANDS = -2235.62669482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53822250 eV
energy without entropy = -383.56992160 energy(sigma->0) = -383.54878887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2862448E-01 (-0.3348085E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1562209 magnetization
Broyden mixing:
rms(total) = 0.70408E-01 rms(broyden)= 0.70350E-01
rms(prec ) = 0.85043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
2.2225 1.5601 1.0686 1.0686 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20916.38782033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18857079
PAW double counting = 19010.99515724 -18866.66133814
entropy T*S EENTRO = 0.04432630
eigenvalues EBANDS = -2223.37544342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50959802 eV
energy without entropy = -383.55392433 energy(sigma->0) = -383.52437346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.4336167E-02 (-0.3399548E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1533171 magnetization
Broyden mixing:
rms(total) = 0.10603E+00 rms(broyden)= 0.10566E+00
rms(prec ) = 0.12104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
2.3496 2.3496 1.1412 1.1412 0.9301 0.5607 0.5607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20933.16656271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51596372
PAW double counting = 19009.35778174 -18864.97445266
entropy T*S EENTRO = 0.04265183
eigenvalues EBANDS = -2206.96759332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50526186 eV
energy without entropy = -383.54791369 energy(sigma->0) = -383.51947913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2097948E-01 (-0.1955612E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1540046 magnetization
Broyden mixing:
rms(total) = 0.91251E-01 rms(broyden)= 0.90830E-01
rms(prec ) = 0.10092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
2.3271 2.3271 1.1772 1.1772 1.0224 0.5121 0.5121 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20947.31849619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75513981
PAW double counting = 18989.93544457 -18845.49996783
entropy T*S EENTRO = 0.04384912
eigenvalues EBANDS = -2193.08720139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48428238 eV
energy without entropy = -383.52813150 energy(sigma->0) = -383.49889875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.7765438E-02 (-0.3393199E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1533450 magnetization
Broyden mixing:
rms(total) = 0.44111E-01 rms(broyden)= 0.43953E-01
rms(prec ) = 0.52233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.6750 2.6750 1.0984 1.0984 0.9345 0.9345 0.6060 0.6060 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20949.67426752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79965443
PAW double counting = 18993.53737313 -18849.10109090
entropy T*S EENTRO = 0.04133739
eigenvalues EBANDS = -2190.76647301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47651694 eV
energy without entropy = -383.51785433 energy(sigma->0) = -383.49029607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3298493E-02 (-0.8779272E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1514531 magnetization
Broyden mixing:
rms(total) = 0.23919E-01 rms(broyden)= 0.23807E-01
rms(prec ) = 0.30612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.7351 2.7351 1.1037 1.1037 1.0605 1.0605 0.7941 0.6258 0.6258 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20960.56029132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95897210
PAW double counting = 18970.33444958 -18825.87443623
entropy T*S EENTRO = 0.04179017
eigenvalues EBANDS = -2180.06724926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47981543 eV
energy without entropy = -383.52160560 energy(sigma->0) = -383.49374549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8153693E-02 (-0.4920523E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1491941 magnetization
Broyden mixing:
rms(total) = 0.23014E-01 rms(broyden)= 0.23009E-01
rms(prec ) = 0.28426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
3.3291 2.5479 1.3894 1.3894 1.0369 1.0369 0.9604 0.6077 0.6077 0.5968
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20966.07237200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01620395
PAW double counting = 18960.60356508 -18816.14218596
entropy T*S EENTRO = 0.04202180
eigenvalues EBANDS = -2174.62215152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48796912 eV
energy without entropy = -383.52999092 energy(sigma->0) = -383.50197639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1153198E-01 (-0.1425375E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1493884 magnetization
Broyden mixing:
rms(total) = 0.19403E-01 rms(broyden)= 0.19285E-01
rms(prec ) = 0.23008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
3.7530 2.4765 1.6065 1.0799 1.0799 1.2484 1.2484 0.9683 0.5999 0.5999
0.5370 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20974.12672099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08713036
PAW double counting = 18945.62835028 -18801.15932254
entropy T*S EENTRO = 0.04272344
eigenvalues EBANDS = -2166.65861118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49950111 eV
energy without entropy = -383.54222454 energy(sigma->0) = -383.51374225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1008368E-01 (-0.3212112E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1492526 magnetization
Broyden mixing:
rms(total) = 0.11368E-01 rms(broyden)= 0.11266E-01
rms(prec ) = 0.13692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
4.4893 2.4724 2.1004 1.3842 1.3842 1.0624 1.0624 0.8470 0.8470 0.6021
0.6021 0.5227 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20979.80926306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12824757
PAW double counting = 18940.53112326 -18796.06017840
entropy T*S EENTRO = 0.04136005
eigenvalues EBANDS = -2161.02782372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50958479 eV
energy without entropy = -383.55094483 energy(sigma->0) = -383.52337147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8867082E-02 (-0.1308427E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1494024 magnetization
Broyden mixing:
rms(total) = 0.81751E-02 rms(broyden)= 0.81624E-02
rms(prec ) = 0.94432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
5.1822 2.4076 2.4076 1.3107 1.3107 1.2608 1.0337 1.0337 0.8575 0.8575
0.6054 0.6054 0.5173 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20983.81031523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14689620
PAW double counting = 18936.51233577 -18792.04045066
entropy T*S EENTRO = 0.04166848
eigenvalues EBANDS = -2157.05553595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51845187 eV
energy without entropy = -383.56012034 energy(sigma->0) = -383.53234136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.5983408E-02 (-0.9571234E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1489478 magnetization
Broyden mixing:
rms(total) = 0.33809E-02 rms(broyden)= 0.33618E-02
rms(prec ) = 0.43881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
5.8711 2.5154 2.5154 1.6461 1.6461 1.0435 1.0435 1.0478 1.0315 1.0315
0.7777 0.6047 0.6047 0.5112 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20985.71857863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15239028
PAW double counting = 18938.64717221 -18794.17515638
entropy T*S EENTRO = 0.04138362
eigenvalues EBANDS = -2155.15859590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52443527 eV
energy without entropy = -383.56581890 energy(sigma->0) = -383.53822982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5661519E-02 (-0.3670714E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1487636 magnetization
Broyden mixing:
rms(total) = 0.26697E-02 rms(broyden)= 0.26678E-02
rms(prec ) = 0.33010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
6.3870 3.0010 2.4343 1.6667 1.6667 1.0510 1.0510 1.1430 1.0925 1.0925
0.6052 0.6052 0.7564 0.7564 0.5124 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20986.77967406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14822428
PAW double counting = 18941.83796013 -18797.36511801
entropy T*S EENTRO = 0.04127071
eigenvalues EBANDS = -2154.09970939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53009679 eV
energy without entropy = -383.57136751 energy(sigma->0) = -383.54385370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3175263E-02 (-0.1293430E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1486894 magnetization
Broyden mixing:
rms(total) = 0.28106E-02 rms(broyden)= 0.28087E-02
rms(prec ) = 0.33161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
6.9893 3.2010 2.3259 1.8689 1.8689 1.3489 1.0989 1.0989 1.0897 1.0897
0.6048 0.6048 0.9602 0.8150 0.8150 0.5119 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20987.26416600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14430703
PAW double counting = 18944.00413802 -18799.53174407
entropy T*S EENTRO = 0.04115998
eigenvalues EBANDS = -2153.61391655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53327206 eV
energy without entropy = -383.57443204 energy(sigma->0) = -383.54699205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2550766E-02 (-0.1677355E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1489339 magnetization
Broyden mixing:
rms(total) = 0.16075E-02 rms(broyden)= 0.15895E-02
rms(prec ) = 0.18815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6243
7.6102 3.9656 2.3496 2.3496 1.4658 1.4658 1.1192 1.1192 1.1181 0.9953
0.9953 0.9916 0.9916 0.6047 0.6047 0.7360 0.5116 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20987.45035767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13751651
PAW double counting = 18943.82263697 -18799.34957120
entropy T*S EENTRO = 0.04127550
eigenvalues EBANDS = -2153.42427246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53582282 eV
energy without entropy = -383.57709832 energy(sigma->0) = -383.54958132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1683498E-02 (-0.9880939E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1488426 magnetization
Broyden mixing:
rms(total) = 0.12001E-02 rms(broyden)= 0.11982E-02
rms(prec ) = 0.13665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6183
7.8414 3.9829 2.4225 2.4225 1.4947 1.4947 1.1795 1.1795 1.0399 1.0399
1.1009 1.1009 0.6047 0.6047 0.8625 0.8625 0.7574 0.5117 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20987.58466952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13489258
PAW double counting = 18945.85871699 -18801.38568854
entropy T*S EENTRO = 0.04118300
eigenvalues EBANDS = -2153.28889036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53750632 eV
energy without entropy = -383.57868932 energy(sigma->0) = -383.55123399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3244699E-03 (-0.1950291E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1487818 magnetization
Broyden mixing:
rms(total) = 0.92327E-03 rms(broyden)= 0.92159E-03
rms(prec ) = 0.10511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6674
8.1680 4.3980 2.5280 2.5280 1.7595 1.7595 1.1119 1.1119 1.1635 1.0998
1.0998 1.0537 1.0537 0.6047 0.6047 0.8978 0.8978 0.7527 0.5116 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20987.60804411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13443593
PAW double counting = 18945.40388743 -18800.93077690
entropy T*S EENTRO = 0.04111310
eigenvalues EBANDS = -2153.26539577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53783079 eV
energy without entropy = -383.57894389 energy(sigma->0) = -383.55153516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5126795E-03 (-0.2007678E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1487579 magnetization
Broyden mixing:
rms(total) = 0.53874E-03 rms(broyden)= 0.53755E-03
rms(prec ) = 0.61745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
8.4952 4.8858 2.6331 2.6331 1.8638 1.8638 1.1384 1.1384 1.2556 1.0496
1.0496 1.0788 1.0788 0.6047 0.6047 0.9022 0.9022 0.8802 0.7517 0.2442
0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20987.61430352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13371755
PAW double counting = 18944.82303868 -18800.35002525
entropy T*S EENTRO = 0.04104364
eigenvalues EBANDS = -2153.25876412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53834347 eV
energy without entropy = -383.57938711 energy(sigma->0) = -383.55202468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1790534E-03 (-0.8270615E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487601 magnetization
Broyden mixing:
rms(total) = 0.46826E-03 rms(broyden)= 0.46684E-03
rms(prec ) = 0.53468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7019
8.5949 5.0795 2.7308 2.7308 1.9281 1.9281 1.1216 1.1216 1.1424 1.1424
1.2148 1.2148 1.0193 1.0193 1.0251 0.6047 0.6047 0.2442 0.8804 0.8229
0.7589 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20987.61661437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13343435
PAW double counting = 18944.52442398 -18800.05140304
entropy T*S EENTRO = 0.04099554
eigenvalues EBANDS = -2153.25630851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53852252 eV
energy without entropy = -383.57951806 energy(sigma->0) = -383.55218770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9617378E-04 (-0.4422348E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487756 magnetization
Broyden mixing:
rms(total) = 0.21671E-03 rms(broyden)= 0.21520E-03
rms(prec ) = 0.25993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7427
8.8129 5.6505 3.2163 2.4861 1.9442 1.9442 1.8157 1.1494 1.1494 0.2442
1.2847 1.0650 1.0650 0.6047 0.6047 1.0487 1.0487 1.1343 0.5117 0.8866
0.8866 0.7642 0.7642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20987.60607985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13319947
PAW double counting = 18944.34166189 -18799.86860692
entropy T*S EENTRO = 0.04098285
eigenvalues EBANDS = -2153.26672567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53861870 eV
energy without entropy = -383.57960155 energy(sigma->0) = -383.55227965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6288842E-04 (-0.3141273E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487744 magnetization
Broyden mixing:
rms(total) = 0.17093E-03 rms(broyden)= 0.17007E-03
rms(prec ) = 0.19812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7678
8.9321 5.8826 3.5648 2.4533 2.4533 1.8727 1.8727 1.1301 1.1301 1.1561
1.1561 1.1494 1.1494 1.1932 0.2442 0.6047 0.6047 0.9915 0.9915 0.5116
0.8988 0.8988 0.8284 0.7574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20987.59857526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13327235
PAW double counting = 18944.35113483 -18799.87809892
entropy T*S EENTRO = 0.04095989
eigenvalues EBANDS = -2153.27432400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53868159 eV
energy without entropy = -383.57964147 energy(sigma->0) = -383.55233488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2860136E-04 (-0.1649681E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487731 magnetization
Broyden mixing:
rms(total) = 0.15685E-03 rms(broyden)= 0.15650E-03
rms(prec ) = 0.17745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8070
9.0197 6.3954 4.0427 2.6249 2.6249 1.9570 1.5878 1.5878 1.1398 1.1398
1.2770 1.2770 1.0829 1.0829 0.2442 0.6047 0.6047 1.0547 1.0547 0.5116
0.9215 0.9215 0.8449 0.8037 0.7681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20987.59722749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13340427
PAW double counting = 18944.37865999 -18799.90565002
entropy T*S EENTRO = 0.04093474
eigenvalues EBANDS = -2153.27578120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53871019 eV
energy without entropy = -383.57964492 energy(sigma->0) = -383.55235510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1410149E-04 (-0.1470507E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1487651 magnetization
Broyden mixing:
rms(total) = 0.86433E-04 rms(broyden)= 0.85844E-04
rms(prec ) = 0.98638E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8016
9.0920 6.5545 4.2853 2.6026 2.6026 1.8657 1.4097 1.4097 1.5031 1.5031
1.1287 1.1287 0.2442 0.6047 0.6047 1.1149 1.1149 1.0152 1.0152 1.1135
1.1135 0.5116 0.8762 0.8762 0.7637 0.7881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20987.59286770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13344693
PAW double counting = 18944.39820731 -18799.92522815
entropy T*S EENTRO = 0.04090349
eigenvalues EBANDS = -2153.28013569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53872429 eV
energy without entropy = -383.57962778 energy(sigma->0) = -383.55235878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4446107E-05 (-0.5256032E-07)
number of electron 183.9999962 magnetization
augmentation part 6.1487651 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.44524394
-Hartree energ DENC = -20987.58939778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13341483
PAW double counting = 18944.38897419 -18799.91598041
entropy T*S EENTRO = 0.04089215
eigenvalues EBANDS = -2153.28358124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53872873 eV
energy without entropy = -383.57962088 energy(sigma->0) = -383.55235945
--------------------------------------------------------------------------------------------------------
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 -57.5990 2 -57.5236 3 -57.9078 4 -57.7020 5 -57.6230
6 -58.0306 7 -93.1677 8 -93.4675 9 -93.2930 10 -93.0065
11 -92.9605 12 -93.2437 13 -93.5983 14 -93.2767 15 -93.0135
16 -93.1541 17 -79.4716 18 -79.9153 19 -80.4018 20 -80.1574
21 -79.5649 22 -79.9171 23 -80.5153 24 -80.2946 25 -72.1746
26 -72.3563 27 -72.4982 28 -72.1353 29 -72.5964 30 -72.4063
31 -41.7038 32 -41.6223 33 -43.5345 34 -41.3357 35 -41.2822
36 -41.3656 37 -41.7040 38 -41.7385 39 -41.6781 40 -44.7545
41 -44.5869 42 -40.0533 43 -39.9516 44 -40.0096 45 -40.0003
46 -39.9152 47 -39.9967 48 -43.0709 49 -43.0814 50 -43.1955
51 -43.2042 52 -41.8284 53 -41.7320 54 -43.6330 55 -41.4583
56 -41.4013 57 -41.4699 58 -41.8160 59 -41.8684 60 -41.8010
61 -44.8234 62 -44.7240 63 -40.0497 64 -40.0018 65 -40.0795
66 -40.0470 67 -40.1180 68 -40.1342 69 -43.3220 70 -43.3228
71 -43.0976 72 -43.0994
E-fermi : -5.3474 XC(G=0): -1.0395 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0753 2.00000
2 -24.9156 2.00000
3 -24.5106 2.00000
4 -24.4121 2.00000
5 -24.2593 2.00000
6 -24.2069 2.00000
7 -23.7321 2.00000
8 -23.6809 2.00000
9 -20.8003 2.00000
10 -20.6831 2.00000
11 -20.5460 2.00000
12 -20.4985 2.00000
13 -19.7853 2.00000
14 -19.7346 2.00000
15 -17.3286 2.00000
16 -17.2173 2.00000
17 -16.8375 2.00000
18 -16.7312 2.00000
19 -16.4359 2.00000
20 -16.3435 2.00000
21 -13.7422 2.00000
22 -13.7349 2.00000
23 -13.4619 2.00000
24 -13.3312 2.00000
25 -12.9994 2.00000
26 -12.9731 2.00000
27 -12.5471 2.00000
28 -12.4113 2.00000
29 -12.4084 2.00000
30 -12.3329 2.00000
31 -11.8195 2.00000
32 -11.7575 2.00000
33 -11.7087 2.00000
34 -11.6112 2.00000
35 -11.5071 2.00000
36 -11.4815 2.00000
37 -10.7121 2.00000
38 -10.6364 2.00000
39 -10.3167 2.00000
40 -10.2247 2.00000
41 -10.0396 2.00000
42 -9.9810 2.00000
43 -9.8841 2.00000
44 -9.8132 2.00000
45 -9.8023 2.00000
46 -9.7797 2.00000
47 -9.7097 2.00000
48 -9.6276 2.00000
49 -9.5436 2.00000
50 -9.4961 2.00000
51 -9.3742 2.00000
52 -9.3344 2.00000
53 -9.2742 2.00000
54 -9.1791 2.00000
55 -9.1649 2.00000
56 -9.1041 2.00000
57 -8.8434 2.00000
58 -8.8103 2.00000
59 -8.7489 2.00000
60 -8.7008 2.00000
61 -8.6326 2.00000
62 -8.4868 2.00000
63 -8.3097 2.00000
64 -8.2598 2.00000
65 -8.2201 2.00000
66 -8.1451 2.00000
67 -8.0274 2.00000
68 -8.0182 2.00000
69 -7.8598 2.00000
70 -7.7849 2.00000
71 -7.7332 2.00000
72 -7.5636 2.00000
73 -7.4803 2.00000
74 -7.3895 2.00000
75 -7.3217 2.00000
76 -7.2536 2.00000
77 -7.2049 2.00000
78 -7.1224 2.00000
79 -7.0784 2.00000
80 -7.0197 2.00000
81 -6.8798 2.00000
82 -6.8397 2.00000
83 -6.7242 2.00000
84 -6.6640 2.00000
85 -6.2607 2.00000
86 -6.2519 2.00000
87 -6.0454 2.00001
88 -6.0260 2.00002
89 -5.7864 2.00810
90 -5.5726 2.06749
91 -5.5296 2.02658
92 -5.4813 1.89780
93 -0.9351 -0.00000
94 -0.7286 -0.00000
95 -0.5362 -0.00000
96 -0.4695 -0.00000
97 -0.2926 -0.00000
98 -0.2776 -0.00000
99 -0.1151 -0.00000
100 -0.0484 -0.00000
101 0.0402 0.00000
102 0.1965 0.00000
103 0.2192 0.00000
104 0.2435 0.00000
105 0.2925 0.00000
106 0.3512 0.00000
107 0.4068 0.00000
108 0.4275 0.00000
109 0.4738 0.00000
110 0.4837 0.00000
111 0.5266 0.00000
112 0.5817 0.00000
113 0.6051 0.00000
114 0.6648 0.00000
115 0.7098 0.00000
116 0.7128 0.00000
117 0.7425 0.00000
118 0.7744 0.00000
119 0.8157 0.00000
120 0.8337 0.00000
121 0.8547 0.00000
122 0.8811 0.00000
123 0.9189 0.00000
124 0.9256 0.00000
125 0.9969 0.00000
126 1.0167 0.00000
127 1.0645 0.00000
128 1.0704 0.00000
129 1.0882 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.439 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.439 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.080 1.331 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3043.39795 5492.19480 6114.84017 998.62084 1052.78264 -875.21072
Hartree 5122.51813 7517.24381 8347.80359 769.07022 889.21496 -834.77918
E(xc) -724.05600 -723.58604 -724.06909 0.70917 0.40483 0.00612
Local -10146.40376-14972.00094-16467.29296 -1725.09878 -1928.89559 1722.53194
n-local -63.34111 -63.59690 -66.53739 0.29693 0.47790 1.21593
augment 10.06348 9.31832 11.92755 -2.13251 -0.59382 -0.50164
Kinetic 2734.06992 2716.53632 2758.97204 -41.33819 -13.20953 -13.07991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9886588 -11.1278871 -11.5933543 0.1276788 0.1813790 0.1825363
in kB -1.9561978 -1.9809832 -2.0638455 0.0227293 0.0322890 0.0324951
external PRESSURE = -2.0003421 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
-----------------------------------------------------------------------------------------------
0.869E+02 -.160E+02 0.116E+03 -.856E+02 0.158E+02 -.113E+03 -.135E+01 0.184E+00 -.338E+01 0.346E-03 0.101E-03 -.310E-04
-.276E+02 0.125E+03 -.771E+02 0.259E+02 -.123E+03 0.764E+02 0.174E+01 -.246E+01 0.785E+00 0.308E-03 0.497E-04 0.800E-05
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0.882E+02 0.402E+02 -.645E+02 -.851E+02 -.404E+02 0.637E+02 -.303E+01 0.117E+00 0.846E+00 0.166E-03 0.933E-04 -.514E-04
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0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.154E+01 -.286E+02 0.467E-03 0.101E-03 -.289E-05
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0.394E+02 0.564E+02 -.506E+01 -.414E+02 -.586E+02 0.569E+01 0.205E+01 0.225E+01 -.630E+00 0.244E-04 -.397E-04 -.338E-04
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-.310E+02 0.101E+03 -.195E+02 0.307E+02 -.109E+03 0.175E+02 0.269E+00 0.779E+01 0.200E+01 -.488E-05 0.167E-04 0.112E-05
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.226E+02 -.326E+02 0.283E+01 -.325E+01 0.324E+01 0.528E-04 0.408E-04 -.207E-04
0.149E+02 -.948E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.200E+00 -.210E+01 -.496E+01 0.345E-04 0.175E-04 -.140E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.227E+00 0.381E-04 0.142E-04 0.307E-05
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.338E+00 0.405E-04 0.411E-04 0.194E-04
0.365E+02 -.808E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 0.356E-04 0.278E-04 0.323E-04
0.585E+02 0.241E+01 -.243E+02 -.616E+02 -.194E+00 0.282E+02 0.304E+01 -.222E+01 -.386E+01 0.453E-04 0.248E-04 0.107E-04
-.217E+02 0.126E+03 -.138E+02 0.225E+02 -.134E+03 0.137E+02 -.811E+00 0.824E+01 0.897E-01 0.417E-05 0.137E-04 0.182E-04
0.162E+02 0.297E+02 0.111E+03 -.193E+02 -.305E+02 -.118E+03 0.316E+01 0.798E+00 0.763E+01 0.486E-05 0.217E-04 0.327E-04
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.249E+01 -.586E-04 0.277E-04 -.100E-03
-.689E+02 0.217E+01 0.334E+02 0.708E+02 -.218E+01 -.358E+02 -.197E+01 0.154E-01 0.237E+01 -.916E-04 0.897E-04 -.552E-04
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.168E+01 -.254E+01 -.270E+00 -.330E-04 -.385E-04 -.139E-03
0.198E+01 0.145E+02 -.518E+02 -.302E+01 -.167E+02 0.537E+02 0.104E+01 0.219E+01 -.194E+01 -.337E-04 0.863E-05 -.111E-03
0.254E+02 -.327E+02 0.132E+01 -.284E+02 0.326E+02 -.108E+01 0.299E+01 0.167E-01 -.235E+00 0.103E-03 0.742E-05 -.105E-03
-.229E+02 -.640E+02 0.726E+00 0.239E+02 0.668E+02 -.194E+00 -.103E+01 -.285E+01 -.536E+00 -.535E-04 -.103E-03 -.128E-03
0.200E+02 0.337E+02 0.656E+02 -.237E+02 -.391E+02 -.688E+02 0.357E+01 0.540E+01 0.324E+01 0.297E-04 0.874E-04 0.200E-04
-.892E+02 -.245E+02 0.532E+02 0.962E+02 0.251E+02 -.559E+02 -.676E+01 -.599E+00 0.264E+01 -.106E-03 0.520E-05 0.175E-04
-.780E+02 0.416E+02 -.377E+02 0.824E+02 -.467E+02 0.397E+02 -.448E+01 0.517E+01 -.197E+01 -.140E-03 0.359E-04 -.118E-03
-.670E+02 -.723E+02 0.136E+02 0.704E+02 0.777E+02 -.163E+02 -.354E+01 -.549E+01 0.275E+01 -.141E-03 -.955E-04 -.789E-04
-----------------------------------------------------------------------------------------------
-.433E+02 0.220E+02 0.928E+02 -.142E-13 0.213E-12 0.291E-12 0.433E+02 -.220E+02 -.928E+02 0.548E-02 0.323E-02 -.515E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58928 11.00480 6.33258 -0.001627 0.003474 -0.003722
10.96675 8.82521 8.52969 -0.002158 0.001513 0.002683
13.71695 10.69763 6.17527 -0.001326 0.001926 0.001601
17.67034 6.64823 4.64570 0.001227 -0.003789 0.002555
15.75039 7.49141 6.95011 -0.001696 -0.009291 -0.001492
15.36485 4.65415 4.02259 -0.003998 -0.002512 -0.001292
10.01692 10.34435 7.99857 0.035856 0.018187 0.010436
12.24523 11.84932 6.26906 -0.003142 0.005842 0.001578
6.85951 10.01733 8.33856 0.043158 -0.009513 -0.013225
5.18953 8.35702 10.18661 0.002124 0.002508 0.005808
6.73813 7.04288 7.84990 0.001220 0.005466 0.003041
17.52737 7.31785 6.40123 0.004004 0.018668 -0.009881
17.19133 4.86669 4.37605 -0.005303 -0.000572 -0.004998
19.51825 9.71535 6.90541 0.018531 0.009407 0.013146
19.24771 11.89130 8.96641 -0.095064 -0.017740 -0.010419
18.33456 12.41128 6.12782 0.021371 -0.030426 -0.078481
10.11554 11.55054 9.12742 -0.021503 -0.027472 0.000793
8.43092 9.90657 7.87861 -0.066114 -0.004399 0.006869
12.29481 12.73471 7.69684 -0.005720 -0.003008 -0.000537
12.25511 12.86816 4.95268 -0.019713 0.002721 0.018666
18.38760 6.33814 7.42117 0.010575 -0.034754 -0.003878
18.20607 8.82053 6.47531 -0.021995 -0.028323 -0.004714
17.64681 4.09407 5.79068 -0.001083 -0.013349 0.010713
18.08193 4.12539 3.17862 -0.008883 -0.007307 -0.024972
6.27130 8.44276 8.80970 -0.003324 0.006812 0.000692
6.77498 7.29247 6.14663 -0.021516 0.003109 -0.004246
3.76424 9.32391 10.08045 -0.007702 -0.011751 -0.018600
19.05244 11.33665 7.31097 -0.010413 0.012729 -0.029409
18.66987 12.02544 4.47795 -0.142588 0.060325 0.198695
20.82772 12.28640 9.51240 0.275195 0.069658 0.009782
10.57566 10.19615 5.58203 0.004117 -0.000780 0.001197
9.84041 11.74728 6.00256 -0.002212 -0.004608 0.001560
10.82823 12.19310 8.93132 0.021993 0.018655 -0.005966
10.86677 8.00539 7.80213 -0.000472 -0.002881 0.001073
10.58660 8.46391 9.49724 0.002333 -0.001298 0.000963
12.03814 9.04483 8.65358 -0.000924 -0.001486 0.000625
14.67109 11.24897 6.16458 0.002188 0.007846 0.000395
13.67434 10.08477 5.26154 -0.002468 0.002250 -0.006369
13.74518 10.01443 7.03670 -0.009869 0.009709 0.001959
13.05097 13.32260 7.85046 0.004201 0.008285 0.001723
13.10556 13.04171 4.52118 0.015709 0.006783 -0.010417
6.68706 10.93040 9.50826 0.000318 0.003060 0.003732
6.09510 10.54855 7.17270 -0.001755 0.003028 -0.005028
4.80343 6.92264 10.30984 0.000553 0.003564 0.000000
5.88089 8.84325 11.41547 0.002532 0.003402 -0.002186
8.11568 6.60904 8.22364 0.002045 -0.002450 -0.002614
5.74454 5.97456 8.15500 -0.003058 -0.000557 -0.001849
7.56857 7.77040 5.72707 0.005760 0.006045 -0.006521
5.92032 7.50412 5.63624 0.010359 0.002869 0.002159
3.75886 10.27569 10.43646 0.000568 0.010797 -0.000554
3.08414 9.20378 9.33344 0.012110 0.007471 0.017593
17.08793 7.28351 3.95639 0.000031 0.002836 0.001574
18.73006 6.75108 4.35190 0.003237 -0.000001 -0.000718
18.33944 5.39507 7.15813 0.004637 0.021521 0.008165
15.17819 8.15056 6.28112 0.005936 -0.005887 -0.006654
15.71264 7.92243 7.96206 -0.000172 -0.004137 0.005300
15.24577 6.51387 6.98530 0.003441 -0.006717 0.001822
15.08555 3.59180 3.95315 0.005107 -0.002974 0.002106
15.08695 5.13721 3.07222 -0.006402 -0.001036 -0.001141
14.75247 5.11177 4.81406 -0.000441 -0.002139 0.004633
17.73148 3.12734 5.75695 0.004280 0.013025 -0.003088
17.68687 4.04638 2.29665 0.009190 0.003045 0.019229
20.17905 9.14134 8.11556 -0.000032 -0.001621 -0.004700
20.46955 9.70886 5.75546 0.000106 -0.003170 -0.002600
18.42173 13.13280 9.06583 0.002849 -0.004879 -0.013106
18.75644 10.83187 9.89137 -0.004052 -0.011770 -0.004210
16.84229 12.39568 6.24049 0.002108 0.005482 0.000798
18.84527 13.78821 6.39630 -0.001866 -0.006025 -0.004296
18.17753 11.25798 4.03133 -0.049479 -0.063228 -0.048822
19.61475 12.09664 4.11799 0.164208 0.007087 -0.062657
21.47295 11.54227 9.77940 -0.086342 0.082350 -0.030188
21.34006 13.06974 9.10319 -0.088765 -0.119601 0.069887
-----------------------------------------------------------------------------------
total drift: -0.000582 0.025609 -0.001522
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5387287344 eV
energy without entropy= -383.5796208797 energy(sigma->0) = -383.55235945
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.239 1.901
16 0.679 0.977 0.237 1.893
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.237 0.014 3.214
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 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 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
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 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 315.077
User time (sec): 310.566
System time (sec): 4.511
Elapsed time (sec): 315.168
Maximum memory used (kb): 2904156.
Average memory used (kb): N/A
Minor page faults: 250190
Major page faults: 0
Voluntary context switches: 4636