./iterations/neb0_image03_iter26_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 02:15:53
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 34 1.10 36 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 0.374 0.463- 55 1.10 57 1.10 56 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 0.593 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 1.68 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 1.73 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.577 0.609- 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 0.408 0.644 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 1.68
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 1.02 69 1.02 16 1.72
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.73
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 0.407 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 1.02
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)
0.352983800 0.550226210 0.422169230
0.365558190 0.441227410 0.568672220
0.457219550 0.534933560 0.411659590
0.589009140 0.332401560 0.309704840
0.525016120 0.374493440 0.463361460
0.512134110 0.232708100 0.268168330
0.333953280 0.517219640 0.533261020
0.408177690 0.592510630 0.417935820
0.228716320 0.500856460 0.555862830
0.173002160 0.417863320 0.679124630
0.224602900 0.352150230 0.523326070
0.584265180 0.365902900 0.426736810
0.573024930 0.243339470 0.291698450
0.650613230 0.485809560 0.460350780
0.641533240 0.594561420 0.597707940
0.611136190 0.620537530 0.408395130
0.337202890 0.577494530 0.608517180
0.280987040 0.495326680 0.525230580
0.409837790 0.636714140 0.513177500
0.408498500 0.643512410 0.330248620
0.612973610 0.316892770 0.494726910
0.606837780 0.440968560 0.431694140
0.588160550 0.204725670 0.386086560
0.602698880 0.206236890 0.211887560
0.209047140 0.422143420 0.587318160
0.225820490 0.364684630 0.409771510
0.125499970 0.466206320 0.672028780
0.635070260 0.566861710 0.487401890
0.622294390 0.601178820 0.298906270
0.694400760 0.614427470 0.634371250
0.352558300 0.509777400 0.372153920
0.327996830 0.587299090 0.400183090
0.360962140 0.609647430 0.595415150
0.362228410 0.400233120 0.520174400
0.352908060 0.423156160 0.633181030
0.401278130 0.452201960 0.576915260
0.489042180 0.562494600 0.410994680
0.455797340 0.504270450 0.350743580
0.458109090 0.500810250 0.469140880
0.435026100 0.666155630 0.523374080
0.436841640 0.652097310 0.301403060
0.222922030 0.546503290 0.633887150
0.203183740 0.527423310 0.478152830
0.160133940 0.346149710 0.687336260
0.196057960 0.442184460 0.761005450
0.270529110 0.330417340 0.548193200
0.191480790 0.298715770 0.543647940
0.252288220 0.388517810 0.381764250
0.197344780 0.375243660 0.375707800
0.125314670 0.513802430 0.695723040
0.102817580 0.460204340 0.622282410
0.569597820 0.364210350 0.263783310
0.624340590 0.337571990 0.290122660
0.611329970 0.269747360 0.477217980
0.505989960 0.407451840 0.418663790
0.523744150 0.396082530 0.530807480
0.508202670 0.325622880 0.465697660
0.502880410 0.179574680 0.263577730
0.502845190 0.256854750 0.204817460
0.491746340 0.255566740 0.320996370
0.591090560 0.156406610 0.383749710
0.589555060 0.202350060 0.153071190
0.672643290 0.457070600 0.541039000
0.682302050 0.485435050 0.383676890
0.614041190 0.656627890 0.604235240
0.625181920 0.541512700 0.659313700
0.561392240 0.619878750 0.416034810
0.628165000 0.689371210 0.426307810
0.605780080 0.562878300 0.268611760
0.653884800 0.604850430 0.274513990
0.715718370 0.577205710 0.651928050
0.711303180 0.653434950 0.607038130
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)
0.35298380 0.55022621 0.42216923
0.36555819 0.44122741 0.56867222
0.45721955 0.53493356 0.41165959
0.58900914 0.33240156 0.30970484
0.52501612 0.37449344 0.46336146
0.51213411 0.23270810 0.26816833
0.33395328 0.51721964 0.53326102
0.40817769 0.59251063 0.41793582
0.22871632 0.50085646 0.55586283
0.17300216 0.41786332 0.67912463
0.22460290 0.35215023 0.52332607
0.58426518 0.36590290 0.42673681
0.57302493 0.24333947 0.29169845
0.65061323 0.48580956 0.46035078
0.64153324 0.59456142 0.59770794
0.61113619 0.62053753 0.40839513
0.33720289 0.57749453 0.60851718
0.28098704 0.49532668 0.52523058
0.40983779 0.63671414 0.51317750
0.40849850 0.64351241 0.33024862
0.61297361 0.31689277 0.49472691
0.60683778 0.44096856 0.43169414
0.58816055 0.20472567 0.38608656
0.60269888 0.20623689 0.21188756
0.20904714 0.42214342 0.58731816
0.22582049 0.36468463 0.40977151
0.12549997 0.46620632 0.67202878
0.63507026 0.56686171 0.48740189
0.62229439 0.60117882 0.29890627
0.69440076 0.61442747 0.63437125
0.35255830 0.50977740 0.37215392
0.32799683 0.58729909 0.40018309
0.36096214 0.60964743 0.59541515
0.36222841 0.40023312 0.52017440
0.35290806 0.42315616 0.63318103
0.40127813 0.45220196 0.57691526
0.48904218 0.56249460 0.41099468
0.45579734 0.50427045 0.35074358
0.45810909 0.50081025 0.46914088
0.43502610 0.66615563 0.52337408
0.43684164 0.65209731 0.30140306
0.22292203 0.54650329 0.63388715
0.20318374 0.52742331 0.47815283
0.16013394 0.34614971 0.68733626
0.19605796 0.44218446 0.76100545
0.27052911 0.33041734 0.54819320
0.19148079 0.29871577 0.54364794
0.25228822 0.38851781 0.38176425
0.19734478 0.37524366 0.37570780
0.12531467 0.51380243 0.69572304
0.10281758 0.46020434 0.62228241
0.56959782 0.36421035 0.26378331
0.62434059 0.33757199 0.29012266
0.61132997 0.26974736 0.47721798
0.50598996 0.40745184 0.41866379
0.52374415 0.39608253 0.53080748
0.50820267 0.32562288 0.46569766
0.50288041 0.17957468 0.26357773
0.50284519 0.25685475 0.20481746
0.49174634 0.25556674 0.32099637
0.59109056 0.15640661 0.38374971
0.58955506 0.20235006 0.15307119
0.67264329 0.45707060 0.54103900
0.68230205 0.48543505 0.38367689
0.61404119 0.65662789 0.60423524
0.62518192 0.54151270 0.65931370
0.56139224 0.61987875 0.41603481
0.62816500 0.68937121 0.42630781
0.60578008 0.56287830 0.26861176
0.65388480 0.60485043 0.27451399
0.71571837 0.57720571 0.65192805
0.71130318 0.65343495 0.60703813
position of ions in cartesian coordinates (Angst):
10.58951400 11.00452420 6.33253845
10.96674570 8.82454820 8.53008330
13.71658650 10.69867120 6.17489385
17.67027420 6.64803120 4.64557260
15.75048360 7.48986880 6.95042190
15.36402330 4.65416200 4.02252495
10.01859840 10.34439280 7.99891530
12.24533070 11.85021260 6.26903730
6.86148960 10.01712920 8.33794245
5.19006480 8.35726640 10.18686945
6.73808700 7.04300460 7.84989105
17.52795540 7.31805800 6.40105215
17.19074790 4.86678940 4.37547675
19.51839690 9.71619120 6.90526170
19.24599720 11.89122840 8.96561910
18.33408570 12.41075060 6.12592695
10.11608670 11.54989060 9.12775770
8.42961120 9.90653360 7.87845870
12.29513370 12.73428280 7.69766250
12.25495500 12.87024820 4.95372930
18.38920830 6.33785540 7.42090365
18.20513340 8.81937120 6.47541210
17.64481650 4.09451340 5.79129840
18.08096640 4.12473780 3.17831340
6.27141420 8.44286840 8.80977240
6.77461470 7.29369260 6.14657265
3.76499910 9.32412640 10.08043170
19.05210780 11.33723420 7.31102835
18.66883170 12.02357640 4.48359405
20.83202280 12.28854940 9.51556875
10.57674900 10.19554800 5.58230880
9.83990490 11.74598180 6.00274635
10.82886420 12.19294860 8.93122725
10.86685230 8.00466240 7.80261600
10.58724180 8.46312320 9.49771545
12.03834390 9.04403920 8.65372890
14.67126540 11.24989200 6.16492020
13.67392020 10.08540900 5.26115370
13.74327270 10.01620500 7.03711320
13.05078300 13.32311260 7.85061120
13.10524920 13.04194620 4.52104590
6.68766090 10.93006580 9.50830725
6.09551220 10.54846620 7.17229245
4.80401820 6.92299420 10.31004390
5.88173880 8.84368920 11.41508175
8.11587330 6.60834680 8.22289800
5.74442370 5.97431540 8.15471910
7.56864660 7.77035620 5.72646375
5.92034340 7.50487320 5.63561700
3.75944010 10.27604860 10.43584560
3.08452740 9.20408680 9.33423615
17.08793460 7.28420700 3.95674965
18.73021770 6.75143980 4.35183990
18.33989910 5.39494720 7.15826970
15.17969880 8.14903680 6.27995685
15.71232450 7.92165060 7.96211220
15.24608010 6.51245760 6.98546490
15.08641230 3.59149360 3.95366595
15.08535570 5.13709500 3.07226190
14.75239020 5.11133480 4.81494555
17.73271680 3.12813220 5.75624565
17.68665180 4.04700120 2.29606785
20.17929870 9.14141200 8.11558500
20.46906150 9.70870100 5.75515335
18.42123570 13.13255780 9.06352860
18.75545760 10.83025400 9.88970550
16.84176720 12.39757500 6.24052215
18.84495000 13.78742420 6.39461715
18.17340240 11.25756600 4.02917640
19.61654400 12.09700860 4.11770985
21.47155110 11.54411420 9.77892075
21.33909540 13.06869900 9.10557195
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 4256 (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) : 0.1618502E+04 (-0.4227579E+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 = 14650.59338733
-Hartree energ DENC = -20168.89846424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68953415
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02703490
eigenvalues EBANDS = -932.70514908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.50222544 eV
energy without entropy = 1618.52926034 energy(sigma->0) = 1618.51123707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320871E+04 (-0.1243614E+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 = 14650.59338733
-Hartree energ DENC = -20168.89846424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68953415
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05064923
eigenvalues EBANDS = -2253.65390481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.63115383 eV
energy without entropy = 297.58050460 energy(sigma->0) = 297.61427076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6603686E+03 (-0.6572381E+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 = 14650.59338733
-Hartree energ DENC = -20168.89846424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68953415
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02249673
eigenvalues EBANDS = -2913.99436141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.73745526 eV
energy without entropy = -362.75995199 energy(sigma->0) = -362.74495417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7091362E+02 (-0.7065607E+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 = 14650.59338733
-Hartree energ DENC = -20168.89846424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68953415
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03038841
eigenvalues EBANDS = -2984.91587640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65107858 eV
energy without entropy = -433.68146699 energy(sigma->0) = -433.66120805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1508962E+01 (-0.1506817E+01)
number of electron 183.9999963 magnetization
augmentation part 8.2959459 magnetization
Broyden mixing:
rms(total) = 0.42669E+01 rms(broyden)= 0.42643E+01
rms(prec ) = 0.44272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20168.89846424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68953415
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03056512
eigenvalues EBANDS = -2986.42501507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16004054 eV
energy without entropy = -435.19060566 energy(sigma->0) = -435.17022892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4605712E+02 (-0.1507424E+02)
number of electron 183.9999964 magnetization
augmentation part 6.3955706 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20595.71790236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04002795
PAW double counting = 10128.27859319 -9982.79945529
entropy T*S EENTRO = 0.04310442
eigenvalues EBANDS = -2533.78238371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10292288 eV
energy without entropy = -389.14602730 energy(sigma->0) = -389.11729102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3505102E+01 (-0.1239514E+01)
number of electron 183.9999963 magnetization
augmentation part 6.1019929 magnetization
Broyden mixing:
rms(total) = 0.10433E+01 rms(broyden)= 0.10431E+01
rms(prec ) = 0.10686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20735.65223785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24308817
PAW double counting = 15031.35320097 -14886.59063330
entropy T*S EENTRO = 0.04442726
eigenvalues EBANDS = -2397.83075925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59782109 eV
energy without entropy = -385.64224835 energy(sigma->0) = -385.61263018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1439213E+01 (-0.2692108E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1983076 magnetization
Broyden mixing:
rms(total) = 0.43339E+00 rms(broyden)= 0.43331E+00
rms(prec ) = 0.45201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
2.2488 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20806.23526085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24001465
PAW double counting = 17258.37174724 -17113.81821831
entropy T*S EENTRO = 0.02720347
eigenvalues EBANDS = -2329.57918676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15860765 eV
energy without entropy = -384.18581111 energy(sigma->0) = -384.16767547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5588430E+00 (-0.8330931E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1702097 magnetization
Broyden mixing:
rms(total) = 0.11564E+00 rms(broyden)= 0.11546E+00
rms(prec ) = 0.13620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
2.2936 1.1335 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20885.57018397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36572146
PAW double counting = 18912.81961139 -18768.56281165
entropy T*S EENTRO = 0.02701454
eigenvalues EBANDS = -2253.51420938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59976469 eV
energy without entropy = -383.62677923 energy(sigma->0) = -383.60876953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6138071E-01 (-0.3672930E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1594305 magnetization
Broyden mixing:
rms(total) = 0.83411E-01 rms(broyden)= 0.83221E-01
rms(prec ) = 0.99110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.2605 1.3271 1.0134 1.0134 0.6039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20904.45655395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94255001
PAW double counting = 19013.44172111 -18869.15502535
entropy T*S EENTRO = 0.03384511
eigenvalues EBANDS = -2235.18001383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53838398 eV
energy without entropy = -383.57222908 energy(sigma->0) = -383.54966568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2924162E-01 (-0.3245949E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1562013 magnetization
Broyden mixing:
rms(total) = 0.68035E-01 rms(broyden)= 0.67998E-01
rms(prec ) = 0.82727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
2.2206 1.5299 1.0838 1.0838 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20915.87851091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17618839
PAW double counting = 19012.38036214 -18868.04828851
entropy T*S EENTRO = 0.04387800
eigenvalues EBANDS = -2224.01786439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50914236 eV
energy without entropy = -383.55302036 energy(sigma->0) = -383.52376836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.9591313E-03 (-0.3632309E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1539358 magnetization
Broyden mixing:
rms(total) = 0.10541E+00 rms(broyden)= 0.10505E+00
rms(prec ) = 0.12081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
2.3328 2.3328 1.1355 1.1355 0.9125 0.5654 0.5654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20932.80276881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50358454
PAW double counting = 19007.67853638 -18863.29434483
entropy T*S EENTRO = 0.04042020
eigenvalues EBANDS = -2207.47062188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51010149 eV
energy without entropy = -383.55052169 energy(sigma->0) = -383.52357489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2481682E-01 (-0.1976415E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1547258 magnetization
Broyden mixing:
rms(total) = 0.88278E-01 rms(broyden)= 0.87843E-01
rms(prec ) = 0.97854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
2.3233 2.3233 1.1709 1.1709 1.0086 0.5345 0.5345 0.2658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20946.31134310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73196530
PAW double counting = 18989.02446703 -18844.58937389
entropy T*S EENTRO = 0.04251786
eigenvalues EBANDS = -2194.21861078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48528467 eV
energy without entropy = -383.52780253 energy(sigma->0) = -383.49945729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.7715432E-02 (-0.4347774E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1538251 magnetization
Broyden mixing:
rms(total) = 0.35768E-01 rms(broyden)= 0.35555E-01
rms(prec ) = 0.44425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
2.7033 2.7033 1.0712 1.0712 0.9687 0.9687 0.6076 0.6076 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20949.21196444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78734578
PAW double counting = 18992.72431985 -18848.28723480
entropy T*S EENTRO = 0.03972340
eigenvalues EBANDS = -2191.36485195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47756924 eV
energy without entropy = -383.51729264 energy(sigma->0) = -383.49081037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4202244E-02 (-0.1015585E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1517815 magnetization
Broyden mixing:
rms(total) = 0.25653E-01 rms(broyden)= 0.25534E-01
rms(prec ) = 0.32325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.7494 2.7494 1.1001 1.1001 1.0597 1.0597 0.8114 0.6130 0.6130 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20960.96836314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96235022
PAW double counting = 18968.00313661 -18823.54146988
entropy T*S EENTRO = 0.04052970
eigenvalues EBANDS = -2179.81304791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48177148 eV
energy without entropy = -383.52230118 energy(sigma->0) = -383.49528138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7301894E-02 (-0.6240979E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1491579 magnetization
Broyden mixing:
rms(total) = 0.24861E-01 rms(broyden)= 0.24852E-01
rms(prec ) = 0.30149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
3.3180 2.5468 1.3427 1.3427 1.0284 1.0284 0.9617 0.6027 0.6027 0.5794
0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20966.08700083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01893389
PAW double counting = 18961.08635414 -18816.62478420
entropy T*S EENTRO = 0.03997130
eigenvalues EBANDS = -2174.75764060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48907337 eV
energy without entropy = -383.52904468 energy(sigma->0) = -383.50239714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1043654E-01 (-0.1369440E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1494888 magnetization
Broyden mixing:
rms(total) = 0.15252E-01 rms(broyden)= 0.15125E-01
rms(prec ) = 0.19003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
3.8910 2.4642 1.9126 1.1953 1.1953 1.0772 1.0772 0.9543 0.5957 0.5957
0.5234 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20973.53413604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08270859
PAW double counting = 18945.19892930 -18800.73000465
entropy T*S EENTRO = 0.04045477
eigenvalues EBANDS = -2167.39255481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49950992 eV
energy without entropy = -383.53996469 energy(sigma->0) = -383.51299484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1241331E-01 (-0.3465474E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1494137 magnetization
Broyden mixing:
rms(total) = 0.16320E-01 rms(broyden)= 0.16223E-01
rms(prec ) = 0.18845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
4.6657 2.4044 2.4044 1.2795 1.2795 1.0491 1.0491 0.8606 0.8606 0.6002
0.6002 0.5167 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20980.33556243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13075281
PAW double counting = 18937.02655787 -18792.55534986
entropy T*S EENTRO = 0.03896595
eigenvalues EBANDS = -2160.65238049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51192323 eV
energy without entropy = -383.55088917 energy(sigma->0) = -383.52491188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7755562E-02 (-0.1522986E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1496539 magnetization
Broyden mixing:
rms(total) = 0.10263E-01 rms(broyden)= 0.10217E-01
rms(prec ) = 0.11505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
5.1295 2.4187 2.4187 1.2804 1.2804 0.9437 0.9437 1.0890 0.9695 0.8063
0.6034 0.6034 0.4998 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20983.81479386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14606236
PAW double counting = 18933.58160252 -18789.10976738
entropy T*S EENTRO = 0.03988966
eigenvalues EBANDS = -2157.19776501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51967879 eV
energy without entropy = -383.55956845 energy(sigma->0) = -383.53297534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4751724E-02 (-0.8289563E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1492237 magnetization
Broyden mixing:
rms(total) = 0.46614E-02 rms(broyden)= 0.46505E-02
rms(prec ) = 0.56262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
5.7054 2.5388 2.5388 1.6255 1.6255 1.0255 1.0255 1.0456 1.0456 1.0014
0.7723 0.6026 0.6026 0.4973 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20985.17770559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14949231
PAW double counting = 18935.73805149 -18791.26576389
entropy T*S EENTRO = 0.03957525
eigenvalues EBANDS = -2155.84317301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52443051 eV
energy without entropy = -383.56400577 energy(sigma->0) = -383.53762227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6954157E-02 (-0.7002777E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1487791 magnetization
Broyden mixing:
rms(total) = 0.28418E-02 rms(broyden)= 0.28270E-02
rms(prec ) = 0.34362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
6.3998 2.9498 2.4145 1.6975 1.6975 1.2078 0.9911 0.9911 1.0431 1.0431
0.6029 0.6029 0.7886 0.7886 0.4983 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20986.45654571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14657271
PAW double counting = 18941.82422113 -18797.35157377
entropy T*S EENTRO = 0.03945239
eigenvalues EBANDS = -2154.56860434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53138467 eV
energy without entropy = -383.57083706 energy(sigma->0) = -383.54453547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3075796E-02 (-0.1081224E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1487836 magnetization
Broyden mixing:
rms(total) = 0.25215E-02 rms(broyden)= 0.25203E-02
rms(prec ) = 0.29336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
6.7625 3.1949 2.3448 1.7596 1.7596 1.3399 1.0999 1.0999 1.0809 1.0809
0.6026 0.6026 0.8602 0.8602 0.7839 0.4975 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20986.93254060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14082648
PAW double counting = 18942.52313236 -18798.05048474
entropy T*S EENTRO = 0.03942545
eigenvalues EBANDS = -2154.08991234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53446047 eV
energy without entropy = -383.57388592 energy(sigma->0) = -383.54760229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2249695E-02 (-0.1070242E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1488638 magnetization
Broyden mixing:
rms(total) = 0.14873E-02 rms(broyden)= 0.14863E-02
rms(prec ) = 0.17936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6094
7.5535 3.9096 2.1358 2.1358 1.9523 1.0875 1.0875 1.3304 1.0102 1.0102
1.0179 1.0179 1.0163 0.6026 0.6026 0.7489 0.4978 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20987.15179649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13644342
PAW double counting = 18942.57318218 -18798.10039642
entropy T*S EENTRO = 0.03946937
eigenvalues EBANDS = -2153.86870513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53671016 eV
energy without entropy = -383.57617953 energy(sigma->0) = -383.54986662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1924920E-02 (-0.1183806E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1489318 magnetization
Broyden mixing:
rms(total) = 0.13380E-02 rms(broyden)= 0.13299E-02
rms(prec ) = 0.15257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6011
7.7787 3.9218 2.3467 2.3467 1.5700 1.5700 1.0993 1.0993 1.0575 1.0575
1.0634 1.0634 0.6026 0.6026 0.8578 0.8578 0.7742 0.4979 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20987.28687378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13191464
PAW double counting = 18943.77498303 -18799.30196905
entropy T*S EENTRO = 0.03957242
eigenvalues EBANDS = -2153.73135527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53863508 eV
energy without entropy = -383.57820751 energy(sigma->0) = -383.55182589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4004438E-03 (-0.1804079E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489451 magnetization
Broyden mixing:
rms(total) = 0.64413E-03 rms(broyden)= 0.64232E-03
rms(prec ) = 0.77104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
8.0789 4.1626 2.5244 2.5244 1.7629 1.7629 1.1428 1.1428 1.0911 1.0911
1.0983 1.0983 0.6027 0.6027 0.9957 0.8389 0.8389 0.8212 0.2530 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20987.31310028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13121815
PAW double counting = 18943.53157531 -18799.05825619
entropy T*S EENTRO = 0.03950641
eigenvalues EBANDS = -2153.70507184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53903553 eV
energy without entropy = -383.57854193 energy(sigma->0) = -383.55220433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5572910E-03 (-0.2808413E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489433 magnetization
Broyden mixing:
rms(total) = 0.65022E-03 rms(broyden)= 0.64893E-03
rms(prec ) = 0.72829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6826
8.3837 4.7798 2.6221 2.6221 1.7799 1.7799 1.1729 1.1729 1.4033 1.1079
1.1079 0.6027 0.6027 1.0325 1.0325 0.8966 0.8966 0.7941 0.7941 0.2530
0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20987.31476506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13018705
PAW double counting = 18943.19227560 -18798.71885932
entropy T*S EENTRO = 0.03947437
eigenvalues EBANDS = -2153.70299838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53959282 eV
energy without entropy = -383.57906719 energy(sigma->0) = -383.55275094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2119361E-03 (-0.7656686E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489027 magnetization
Broyden mixing:
rms(total) = 0.30734E-03 rms(broyden)= 0.30663E-03
rms(prec ) = 0.35536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7238
8.6703 5.0774 2.9531 2.6774 1.9225 1.9225 1.2680 1.2680 1.1103 1.1103
1.2795 1.2795 0.6027 0.6027 0.9818 0.9818 0.9155 0.9155 0.8165 0.8165
0.2530 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20987.33065665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13039957
PAW double counting = 18943.13756474 -18798.66432858
entropy T*S EENTRO = 0.03948513
eigenvalues EBANDS = -2153.68736188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53980475 eV
energy without entropy = -383.57928988 energy(sigma->0) = -383.55296646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1140246E-03 (-0.6197939E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1488884 magnetization
Broyden mixing:
rms(total) = 0.21630E-03 rms(broyden)= 0.21458E-03
rms(prec ) = 0.24731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7422
8.6930 5.5809 3.0525 2.5002 2.2117 2.2117 1.3061 1.3061 1.1429 1.1429
1.2852 1.2852 0.6027 0.6027 1.0022 1.0022 1.0096 0.8811 0.8811 0.8102
0.8102 0.2530 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20987.32971820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13017852
PAW double counting = 18942.80667640 -18798.33345133
entropy T*S EENTRO = 0.03948990
eigenvalues EBANDS = -2153.68818699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53991878 eV
energy without entropy = -383.57940868 energy(sigma->0) = -383.55308208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5118943E-04 (-0.1916602E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1488915 magnetization
Broyden mixing:
rms(total) = 0.14433E-03 rms(broyden)= 0.14426E-03
rms(prec ) = 0.16670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7501
8.7996 5.7936 3.2909 2.4997 2.2155 2.2155 1.2980 1.2980 1.1023 1.1023
1.3601 1.2849 1.2849 0.6027 0.6027 1.0373 1.0373 0.9616 0.9616 0.8909
0.8060 0.8060 0.2530 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20987.32681448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13012644
PAW double counting = 18942.87782978 -18798.40463654
entropy T*S EENTRO = 0.03949052
eigenvalues EBANDS = -2153.69105862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53996997 eV
energy without entropy = -383.57946049 energy(sigma->0) = -383.55313347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2878566E-04 (-0.1071461E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1488929 magnetization
Broyden mixing:
rms(total) = 0.75138E-04 rms(broyden)= 0.74970E-04
rms(prec ) = 0.90459E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7842
8.8946 6.0197 3.5376 2.4155 2.3905 2.3905 1.8409 1.3680 1.3680 1.3740
1.1447 1.1447 1.1831 1.1831 0.2530 0.6027 0.6027 1.0468 1.0468 0.9126
0.9126 0.8292 0.8292 0.8155 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20987.32754682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13018243
PAW double counting = 18942.84080953 -18798.36762663
entropy T*S EENTRO = 0.03948776
eigenvalues EBANDS = -2153.69039795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53999875 eV
energy without entropy = -383.57948651 energy(sigma->0) = -383.55316134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1860789E-04 (-0.8638415E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1488840 magnetization
Broyden mixing:
rms(total) = 0.79314E-04 rms(broyden)= 0.79023E-04
rms(prec ) = 0.88086E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8011
8.9354 6.2394 3.9144 2.6609 2.4533 2.2979 1.8004 1.8004 1.3286 1.3286
1.1175 1.1175 1.2503 1.2503 0.2530 0.6027 0.6027 0.4979 1.0384 1.0384
0.9732 0.9732 0.8808 0.8808 0.7964 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20987.32898390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13030854
PAW double counting = 18942.87523750 -18798.40208503
entropy T*S EENTRO = 0.03948289
eigenvalues EBANDS = -2153.68907029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54001736 eV
energy without entropy = -383.57950025 energy(sigma->0) = -383.55317833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8099447E-05 (-0.3650610E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1488840 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.59338733
-Hartree energ DENC = -20987.32661416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13026305
PAW double counting = 18942.87097689 -18798.39781892
entropy T*S EENTRO = 0.03948366
eigenvalues EBANDS = -2153.69140890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54002546 eV
energy without entropy = -383.57950912 energy(sigma->0) = -383.55318668
--------------------------------------------------------------------------------------------------------
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 -57.6068 2 -57.5305 3 -57.9171 4 -57.7052 5 -57.6249
6 -58.0322 7 -93.1781 8 -93.4752 9 -93.2752 10 -92.9929
11 -92.9504 12 -93.2435 13 -93.6013 14 -93.2922 15 -93.0233
16 -93.1653 17 -79.4808 18 -79.9122 19 -80.4101 20 -80.1660
21 -79.5614 22 -79.9254 23 -80.5152 24 -80.2997 25 -72.1583
26 -72.3441 27 -72.4839 28 -72.1495 29 -72.6475 30 -72.3758
31 -41.7106 32 -41.6305 33 -43.5377 34 -41.3414 35 -41.2888
36 -41.3715 37 -41.7105 38 -41.7458 39 -41.6859 40 -44.7615
41 -44.5951 42 -40.0338 43 -39.9309 44 -39.9986 45 -39.9902
46 -39.9055 47 -39.9854 48 -43.0606 49 -43.0716 50 -43.1833
51 -43.1949 52 -41.8307 53 -41.7337 54 -43.6323 55 -41.4597
56 -41.4026 57 -41.4729 58 -41.8189 59 -41.8695 60 -41.8019
61 -44.8234 62 -44.7309 63 -40.0575 64 -40.0187 65 -40.0929
66 -40.0558 67 -40.1300 68 -40.1446 69 -43.3288 70 -43.3181
71 -43.1146 72 -43.1214
E-fermi : -5.3331 XC(G=0): -1.0404 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0764 2.00000
2 -24.9239 2.00000
3 -24.5146 2.00000
4 -24.4205 2.00000
5 -24.2620 2.00000
6 -24.2089 2.00000
7 -23.7331 2.00000
8 -23.6864 2.00000
9 -20.8247 2.00000
10 -20.6705 2.00000
11 -20.5409 2.00000
12 -20.4864 2.00000
13 -19.7988 2.00000
14 -19.7187 2.00000
15 -17.3299 2.00000
16 -17.2251 2.00000
17 -16.8389 2.00000
18 -16.7381 2.00000
19 -16.4373 2.00000
20 -16.3502 2.00000
21 -13.7471 2.00000
22 -13.7329 2.00000
23 -13.4666 2.00000
24 -13.3337 2.00000
25 -13.0153 2.00000
26 -12.9614 2.00000
27 -12.5497 2.00000
28 -12.4184 2.00000
29 -12.4094 2.00000
30 -12.3280 2.00000
31 -11.8245 2.00000
32 -11.7533 2.00000
33 -11.7236 2.00000
34 -11.5995 2.00000
35 -11.5204 2.00000
36 -11.4708 2.00000
37 -10.7251 2.00000
38 -10.6283 2.00000
39 -10.3197 2.00000
40 -10.2304 2.00000
41 -10.0433 2.00000
42 -9.9882 2.00000
43 -9.8868 2.00000
44 -9.8101 2.00000
45 -9.8014 2.00000
46 -9.7809 2.00000
47 -9.7098 2.00000
48 -9.6344 2.00000
49 -9.5548 2.00000
50 -9.4988 2.00000
51 -9.3762 2.00000
52 -9.3374 2.00000
53 -9.2773 2.00000
54 -9.1787 2.00000
55 -9.1690 2.00000
56 -9.1079 2.00000
57 -8.8440 2.00000
58 -8.8076 2.00000
59 -8.7574 2.00000
60 -8.7078 2.00000
61 -8.6334 2.00000
62 -8.4829 2.00000
63 -8.3214 2.00000
64 -8.2554 2.00000
65 -8.2255 2.00000
66 -8.1446 2.00000
67 -8.0334 2.00000
68 -8.0241 2.00000
69 -7.8609 2.00000
70 -7.7919 2.00000
71 -7.7397 2.00000
72 -7.5559 2.00000
73 -7.4856 2.00000
74 -7.3972 2.00000
75 -7.3230 2.00000
76 -7.2443 2.00000
77 -7.2108 2.00000
78 -7.1286 2.00000
79 -7.0867 2.00000
80 -7.0122 2.00000
81 -6.8825 2.00000
82 -6.8445 2.00000
83 -6.7263 2.00000
84 -6.6657 2.00000
85 -6.2634 2.00000
86 -6.2465 2.00000
87 -6.0464 2.00001
88 -6.0319 2.00001
89 -5.8181 2.00322
90 -5.5590 2.06773
91 -5.5175 2.02991
92 -5.4675 1.89913
93 -0.9419 -0.00000
94 -0.7332 -0.00000
95 -0.5481 -0.00000
96 -0.4628 -0.00000
97 -0.2885 -0.00000
98 -0.2748 -0.00000
99 -0.1170 -0.00000
100 -0.0497 -0.00000
101 0.0331 0.00000
102 0.1936 0.00000
103 0.2159 0.00000
104 0.2415 0.00000
105 0.2921 0.00000
106 0.3484 0.00000
107 0.4053 0.00000
108 0.4296 0.00000
109 0.4701 0.00000
110 0.4793 0.00000
111 0.5289 0.00000
112 0.5815 0.00000
113 0.6068 0.00000
114 0.6617 0.00000
115 0.7113 0.00000
116 0.7147 0.00000
117 0.7434 0.00000
118 0.7724 0.00000
119 0.8152 0.00000
120 0.8341 0.00000
121 0.8486 0.00000
122 0.8798 0.00000
123 0.9172 0.00000
124 0.9236 0.00000
125 0.9956 0.00000
126 1.0139 0.00000
127 1.0632 0.00000
128 1.0705 0.00000
129 1.0906 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 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.017 -0.192 -0.116 0.002 -0.030 -0.018
-3.080 1.331 -0.012 0.154 0.084 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.192 0.154 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.116 0.084 0.003 -0.006 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 3040.82577 5493.31864 6116.43657 997.97205 1052.70875 -875.89702
Hartree 5122.46934 7517.58502 8347.25977 769.42693 889.29983 -834.20337
E(xc) -724.04800 -723.58526 -724.06573 0.71179 0.40386 0.00970
Local -10144.23415-14973.34330-16468.00697 -1725.12325 -1929.01054 1722.44424
n-local -63.49018 -63.58439 -66.43338 0.24171 0.54774 1.10199
augment 10.07878 9.31542 11.91755 -2.12003 -0.59466 -0.49222
Kinetic 2734.25526 2716.53876 2758.73118 -41.20558 -13.21218 -12.97071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3804245 -10.9923718 -11.3982715 -0.0963672 0.1428074 -0.0073827
in kB -2.0259398 -1.9568588 -2.0291169 -0.0171553 0.0254225 -0.0013143
external PRESSURE = -2.0039718 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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0.882E+02 0.403E+02 -.647E+02 -.852E+02 -.404E+02 0.638E+02 -.302E+01 0.134E+00 0.831E+00 0.301E-04 0.430E-04 0.517E-04
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0.412E+02 -.194E+02 0.295E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 -.604E-06 0.208E-04 -.126E-05
0.149E+02 -.950E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.202E+00 -.211E+01 -.495E+01 0.373E-05 0.115E-04 0.272E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.227E+00 -.214E-05 -.643E-05 0.201E-04
0.374E+02 0.753E+02 0.156E+02 -.389E+02 -.805E+02 -.159E+02 0.141E+01 0.519E+01 0.335E+00 0.129E-04 0.241E-04 0.142E-04
0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 0.239E-05 0.187E-04 0.108E-04
0.585E+02 0.244E+01 -.244E+02 -.616E+02 -.223E+00 0.283E+02 0.304E+01 -.222E+01 -.387E+01 0.755E-05 0.139E-04 0.107E-04
-.220E+02 0.126E+03 -.137E+02 0.228E+02 -.134E+03 0.136E+02 -.838E+00 0.824E+01 0.101E+00 0.682E-06 -.291E-04 0.190E-04
0.161E+02 0.295E+02 0.111E+03 -.193E+02 -.303E+02 -.118E+03 0.316E+01 0.788E+00 0.763E+01 0.115E-04 0.111E-04 0.443E-04
-.562E+02 0.216E+02 -.397E+02 0.576E+02 -.228E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.245E-04 0.253E-04 -.997E-05
-.689E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.358E+02 -.197E+01 0.186E-01 0.237E+01 -.273E-04 0.233E-04 0.210E-04
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.266E+02 0.169E+01 -.255E+01 -.267E+00 0.214E-05 -.341E-04 -.307E-04
0.193E+01 0.145E+02 -.518E+02 -.297E+01 -.167E+02 0.537E+02 0.103E+01 0.219E+01 -.194E+01 -.655E-05 0.103E-04 -.389E-04
0.254E+02 -.327E+02 0.128E+01 -.284E+02 0.327E+02 -.104E+01 0.299E+01 0.104E-01 -.240E+00 0.164E-04 -.121E-04 0.126E-04
-.229E+02 -.640E+02 0.719E+00 0.239E+02 0.669E+02 -.187E+00 -.103E+01 -.285E+01 -.538E+00 -.914E-05 -.412E-04 0.137E-04
0.200E+02 0.332E+02 0.658E+02 -.235E+02 -.384E+02 -.690E+02 0.353E+01 0.531E+01 0.324E+01 -.309E-04 -.301E-04 -.263E-05
-.888E+02 -.245E+02 0.533E+02 0.954E+02 0.251E+02 -.559E+02 -.665E+01 -.601E+00 0.263E+01 0.210E-04 -.509E-05 0.915E-05
-.780E+02 0.421E+02 -.377E+02 0.826E+02 -.474E+02 0.397E+02 -.451E+01 0.526E+01 -.198E+01 -.397E-04 -.325E-05 -.381E-04
-.669E+02 -.726E+02 0.139E+02 0.705E+02 0.782E+02 -.167E+02 -.357E+01 -.558E+01 0.281E+01 -.408E-04 -.313E-04 -.261E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.222E+02 0.929E+02 -.341E-12 0.114E-12 0.746E-13 0.429E+02 -.222E+02 -.929E+02 0.216E-02 -.675E-03 -.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58951 11.00452 6.33254 0.010976 0.002385 -0.000838
10.96675 8.82455 8.53008 0.007973 0.000825 0.000352
13.71659 10.69867 6.17489 0.011347 0.000518 -0.000402
17.67027 6.64803 4.64557 0.006716 0.006266 -0.004636
15.75048 7.48987 6.95042 0.009036 0.000547 -0.007345
15.36402 4.65416 4.02252 0.003330 0.003997 0.000935
10.01860 10.34439 7.99892 -0.044338 -0.012139 -0.000098
12.24533 11.85021 6.26904 -0.012148 0.007184 0.004318
6.86149 10.01713 8.33794 -0.057975 -0.000394 0.013172
5.19006 8.35727 10.18687 0.002690 0.004884 -0.005256
6.73809 7.04300 7.84989 -0.002866 0.008760 -0.001151
17.52796 7.31806 6.40105 -0.011811 -0.041111 0.008499
17.19075 4.86679 4.37548 -0.008913 -0.001877 0.007657
19.51840 9.71619 6.90526 -0.013429 -0.029011 0.017335
19.24600 11.89123 8.96562 0.086667 0.020921 0.068834
18.33409 12.41075 6.12593 -0.012028 0.007320 0.099132
10.11609 11.54989 9.12776 -0.002092 -0.005889 0.001696
8.42961 9.90653 7.87846 0.092550 0.009238 -0.011506
12.29513 12.73428 7.69766 -0.004105 -0.001081 -0.001359
12.25496 12.87025 4.95373 -0.016469 0.003621 0.015729
18.38921 6.33786 7.42090 0.001839 -0.014276 -0.012782
18.20513 8.81937 6.47541 0.035117 0.045381 0.006464
17.64482 4.09451 5.79130 0.000088 -0.011340 -0.003683
18.08097 4.12474 3.17831 -0.003313 -0.006912 -0.016025
6.27141 8.44287 8.80977 0.004898 0.004665 -0.003839
6.77461 7.29369 6.14657 -0.014835 -0.002460 0.001187
3.76500 9.32413 10.08043 -0.005026 -0.008202 -0.006761
19.05211 11.33723 7.31103 -0.018414 0.002733 -0.064008
18.66883 12.02358 4.48359 0.012309 -0.091978 -0.124687
20.83202 12.28855 9.51557 -0.137027 0.001663 -0.016261
10.57675 10.19555 5.58231 0.003294 -0.000087 0.001929
9.83990 11.74598 6.00275 -0.006510 0.000145 -0.001010
10.82886 12.19295 8.93123 0.007341 0.007392 -0.000312
10.86685 8.00466 7.80262 -0.001983 -0.002065 -0.000049
10.58724 8.46312 9.49772 -0.000984 -0.000206 0.003019
12.03834 9.04404 8.65373 -0.003748 -0.002567 0.000255
14.67127 11.24989 6.16492 -0.008658 0.000113 -0.000206
13.67392 10.08541 5.26115 -0.000534 0.005649 0.001387
13.74327 10.01621 7.03711 -0.006038 0.008630 -0.003447
13.05078 13.32311 7.85061 0.001649 0.007439 0.002291
13.10525 13.04195 4.52105 0.012611 0.007193 -0.010009
6.68766 10.93007 9.50831 0.002358 -0.000113 -0.002523
6.09551 10.54847 7.17229 0.002661 0.000503 0.002288
4.80402 6.92299 10.31004 -0.000280 0.001022 0.001493
5.88174 8.84369 11.41508 0.003973 0.004611 0.003585
8.11587 6.60835 8.22290 -0.000996 -0.000857 -0.003722
5.74442 5.97432 8.15472 -0.000205 0.002173 -0.002489
7.56865 7.77036 5.72646 0.005479 0.006231 -0.005295
5.92034 7.50487 5.63562 0.005670 0.004404 0.001879
3.75944 10.27605 10.43585 0.003371 0.013587 0.002499
3.08453 9.20409 9.33424 0.003493 0.002137 0.005235
17.08793 7.28421 3.95675 0.001988 -0.001166 0.002756
18.73022 6.75144 4.35184 -0.003679 -0.002740 0.000026
18.33990 5.39495 7.15827 0.003849 0.013247 0.005267
15.17970 8.14904 6.27996 0.001868 -0.008755 -0.000595
15.71232 7.92165 7.96211 -0.001272 -0.005056 0.001911
15.24608 6.51246 6.98546 0.000948 -0.010746 0.001317
15.08641 3.59149 3.95367 -0.000204 -0.006372 0.000369
15.08536 5.13710 3.07226 -0.007391 -0.003046 0.001442
14.75239 5.11133 4.81495 -0.000634 -0.003883 0.000542
17.73272 3.12813 5.75625 0.003725 0.011036 -0.001743
17.68665 4.04700 2.29607 0.005759 0.001994 0.012567
20.17930 9.14141 8.11558 -0.004688 0.003168 -0.013186
20.46906 9.70870 5.75515 0.000601 -0.001114 -0.006358
18.42124 13.13256 9.06353 -0.005110 0.005078 -0.007005
18.75546 10.83025 9.88971 -0.002333 -0.003681 -0.005780
16.84177 12.39757 6.24052 0.003820 0.000716 -0.000743
18.84495 13.78742 6.39462 0.001813 -0.002351 -0.005367
18.17340 11.25757 4.02918 0.027366 0.064129 0.030251
19.61654 12.09701 4.11771 -0.033189 -0.004890 0.016092
21.47155 11.54411 9.77892 0.040756 -0.040155 0.013238
21.33910 13.06870 9.10557 0.023301 0.025013 -0.006472
-----------------------------------------------------------------------------------
total drift: -0.000034 0.022077 0.006622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5400254606 eV
energy without entropy= -383.5795091159 energy(sigma->0) = -383.55318668
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.960 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.272 1.912
15 0.678 0.981 0.238 1.897
16 0.679 0.980 0.239 1.898
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.218
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 4.200
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 2.236 0.014 3.212
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
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 0.160 0.004 0.000 0.164
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 320.291
User time (sec): 315.772
System time (sec): 4.519
Elapsed time (sec): 320.488
Maximum memory used (kb): 2847312.
Average memory used (kb): N/A
Minor page faults: 246653
Major page faults: 0
Voluntary context switches: 5040