iterations/neb0_image02_iter47_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:59:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.398 0.262- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.66 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.616 0.574 0.456- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 63 1.50 64 1.50 22 1.64 28 1.73
15 0.581 0.319 0.380- 65 1.49 66 1.50 30 1.71 28 1.77
16 0.575 0.364 0.573- 68 1.48 67 1.49 28 1.73 29 1.80
17 0.271 0.524 0.170- 33 0.98 7 1.66
18 0.299 0.512 0.339- 7 1.65 9 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.346- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.473- 62 0.96 13 1.67
25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.01 49 1.02 11 1.72
27 0.462 0.556 0.350- 51 1.01 50 1.02 10 1.73
28 0.601 0.369 0.470- 16 1.73 14 1.73 15 1.77
29 0.613 0.385 0.663- 70 0.97 69 0.99 16 1.80
30 0.615 0.257 0.342- 71 1.02 72 1.04 15 1.71
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.283- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.397- 10 1.50
45 0.442 0.458 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.389 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.01
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.304- 27 1.02
51 0.467 0.578 0.409- 27 1.01
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.324- 21 0.98
55 0.558 0.570 0.578- 5 1.10
56 0.537 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.800 0.518- 24 0.96
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.401 0.507- 14 1.50
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.50
67 0.539 0.413 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.48
69 0.617 0.432 0.678- 29 0.99
70 0.638 0.355 0.676- 29 0.97
71 0.640 0.267 0.298- 30 1.02
72 0.625 0.218 0.383- 30 1.04
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)
0.205228110 0.529024030 0.309560870
0.256939370 0.398376420 0.261712500
0.126727730 0.457483730 0.211309650
0.655327640 0.637482570 0.502527460
0.558877540 0.579323090 0.506005620
0.605047230 0.774598810 0.502866780
0.259072150 0.491569960 0.268331860
0.158364190 0.537168560 0.228958440
0.350758380 0.541302710 0.344571640
0.439615870 0.475996920 0.344034020
0.365257960 0.424042430 0.469029250
0.615708000 0.573520100 0.455740050
0.652585530 0.724110500 0.457805200
0.646012830 0.420776900 0.451519250
0.581475630 0.319023010 0.380449560
0.575342980 0.364333940 0.573074130
0.271478360 0.523520640 0.169503220
0.299173560 0.511869760 0.338531300
0.182504610 0.562511320 0.134282580
0.123186470 0.598128870 0.257035910
0.612267410 0.581955890 0.346206360
0.635966370 0.498835800 0.479374120
0.648328470 0.712932720 0.347307010
0.700074070 0.766106520 0.472753220
0.385539540 0.478448450 0.386176030
0.335527970 0.461081790 0.554139650
0.461578420 0.555647070 0.350092510
0.600955650 0.368706500 0.470083230
0.612772240 0.384528820 0.663201130
0.615166870 0.256729690 0.341842780
0.193577120 0.500526460 0.368029090
0.213193210 0.579894520 0.333326950
0.246416590 0.544842340 0.139053620
0.251676360 0.374906670 0.327193190
0.288665530 0.379245880 0.234979880
0.230195710 0.381795710 0.216660310
0.100360370 0.464003820 0.160989150
0.110996690 0.439837870 0.273364090
0.149074340 0.417554600 0.187724620
0.163905780 0.586358260 0.091564260
0.094658000 0.585516860 0.282658080
0.367149480 0.561408800 0.255074750
0.349425080 0.599850020 0.405538130
0.463572270 0.423474160 0.396567610
0.441632350 0.458322770 0.247588190
0.333904580 0.374806790 0.428055820
0.404746530 0.389493680 0.507718690
0.304099530 0.477473950 0.542327080
0.351282440 0.492394030 0.597841210
0.484971490 0.570554800 0.304486230
0.466819520 0.578361460 0.409420430
0.651276520 0.638740670 0.575621710
0.689478320 0.619338920 0.489720800
0.625268870 0.623569430 0.323582050
0.558447770 0.570244870 0.578264860
0.537387770 0.541703710 0.474150230
0.544046510 0.628878750 0.493698970
0.604343550 0.824930320 0.473138970
0.607095440 0.780307460 0.575806610
0.572915300 0.750515100 0.487825590
0.656582260 0.750274250 0.309155410
0.700538890 0.800337000 0.517764120
0.657488220 0.415778470 0.354652470
0.685442450 0.400538700 0.506720770
0.539280820 0.288233040 0.413916670
0.573004400 0.362715050 0.301143800
0.538516230 0.413418410 0.583058740
0.559283100 0.294985770 0.587849220
0.617127950 0.432268010 0.677500850
0.637754230 0.355368740 0.676272040
0.640195250 0.267421660 0.298331800
0.625019940 0.217973570 0.383445840
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)
0.20522811 0.52902403 0.30956087
0.25693937 0.39837642 0.26171250
0.12672773 0.45748373 0.21130965
0.65532764 0.63748257 0.50252746
0.55887754 0.57932309 0.50600562
0.60504723 0.77459881 0.50286678
0.25907215 0.49156996 0.26833186
0.15836419 0.53716856 0.22895844
0.35075838 0.54130271 0.34457164
0.43961587 0.47599692 0.34403402
0.36525796 0.42404243 0.46902925
0.61570800 0.57352010 0.45574005
0.65258553 0.72411050 0.45780520
0.64601283 0.42077690 0.45151925
0.58147563 0.31902301 0.38044956
0.57534298 0.36433394 0.57307413
0.27147836 0.52352064 0.16950322
0.29917356 0.51186976 0.33853130
0.18250461 0.56251132 0.13428258
0.12318647 0.59812887 0.25703591
0.61226741 0.58195589 0.34620636
0.63596637 0.49883580 0.47937412
0.64832847 0.71293272 0.34730701
0.70007407 0.76610652 0.47275322
0.38553954 0.47844845 0.38617603
0.33552797 0.46108179 0.55413965
0.46157842 0.55564707 0.35009251
0.60095565 0.36870650 0.47008323
0.61277224 0.38452882 0.66320113
0.61516687 0.25672969 0.34184278
0.19357712 0.50052646 0.36802909
0.21319321 0.57989452 0.33332695
0.24641659 0.54484234 0.13905362
0.25167636 0.37490667 0.32719319
0.28866553 0.37924588 0.23497988
0.23019571 0.38179571 0.21666031
0.10036037 0.46400382 0.16098915
0.11099669 0.43983787 0.27336409
0.14907434 0.41755460 0.18772462
0.16390578 0.58635826 0.09156426
0.09465800 0.58551686 0.28265808
0.36714948 0.56140880 0.25507475
0.34942508 0.59985002 0.40553813
0.46357227 0.42347416 0.39656761
0.44163235 0.45832277 0.24758819
0.33390458 0.37480679 0.42805582
0.40474653 0.38949368 0.50771869
0.30409953 0.47747395 0.54232708
0.35128244 0.49239403 0.59784121
0.48497149 0.57055480 0.30448623
0.46681952 0.57836146 0.40942043
0.65127652 0.63874067 0.57562171
0.68947832 0.61933892 0.48972080
0.62526887 0.62356943 0.32358205
0.55844777 0.57024487 0.57826486
0.53738777 0.54170371 0.47415023
0.54404651 0.62887875 0.49369897
0.60434355 0.82493032 0.47313897
0.60709544 0.78030746 0.57580661
0.57291530 0.75051510 0.48782559
0.65658226 0.75027425 0.30915541
0.70053889 0.80033700 0.51776412
0.65748822 0.41577847 0.35465247
0.68544245 0.40053870 0.50672077
0.53928082 0.28823304 0.41391667
0.57300440 0.36271505 0.30114380
0.53851623 0.41341841 0.58305874
0.55928310 0.29498577 0.58784922
0.61712795 0.43226801 0.67750085
0.63775423 0.35536874 0.67627204
0.64019525 0.26742166 0.29833180
0.62501994 0.21797357 0.38344584
position of ions in cartesian coordinates (Angst):
6.15684330 10.58048060 4.64341305
7.70818110 7.96752840 3.92568750
3.80183190 9.14967460 3.16964475
19.65982920 12.74965140 7.53791190
16.76632620 11.58646180 7.59008430
18.15141690 15.49197620 7.54300170
7.77216450 9.83139920 4.02497790
4.75092570 10.74337120 3.43437660
10.52275140 10.82605420 5.16857460
13.18847610 9.51993840 5.16051030
10.95773880 8.48084860 7.03543875
18.47124000 11.47040200 6.83610075
19.57756590 14.48221000 6.86707800
19.38038490 8.41553800 6.77278875
17.44426890 6.38046020 5.70674340
17.26028940 7.28667880 8.59611195
8.14435080 10.47041280 2.54254830
8.97520680 10.23739520 5.07796950
5.47513830 11.25022640 2.01423870
3.69559410 11.96257740 3.85553865
18.36802230 11.63911780 5.19309540
19.07899110 9.97671600 7.19061180
19.44985410 14.25865440 5.20960515
21.00222210 15.32213040 7.09129830
11.56618620 9.56896900 5.79264045
10.06583910 9.22163580 8.31209475
13.84735260 11.11294140 5.25138765
18.02866950 7.37413000 7.05124845
18.38316720 7.69057640 9.94801695
18.45500610 5.13459380 5.12764170
5.80731360 10.01052920 5.52043635
6.39579630 11.59789040 4.99990425
7.39249770 10.89684680 2.08580430
7.55029080 7.49813340 4.90789785
8.65996590 7.58491760 3.52469820
6.90587130 7.63591420 3.24990465
3.01081110 9.28007640 2.41483725
3.32990070 8.79675740 4.10046135
4.47223020 8.35109200 2.81586930
4.91717340 11.72716520 1.37346390
2.83974000 11.71033720 4.23987120
11.01448440 11.22817600 3.82612125
10.48275240 11.99700040 6.08307195
13.90716810 8.46948320 5.94851415
13.24897050 9.16645540 3.71382285
10.01713740 7.49613580 6.42083730
12.14239590 7.78987360 7.61578035
9.12298590 9.54947900 8.13490620
10.53847320 9.84788060 8.96761815
14.54914470 11.41109600 4.56729345
14.00458560 11.56722920 6.14130645
19.53829560 12.77481340 8.63432565
20.68434960 12.38677840 7.34581200
18.75806610 12.47138860 4.85373075
16.75343310 11.40489740 8.67397290
16.12163310 10.83407420 7.11225345
16.32139530 12.57757500 7.40548455
18.13030650 16.49860640 7.09708455
18.21286320 15.60614920 8.63709915
17.18745900 15.01030200 7.31738385
19.69746780 15.00548500 4.63733115
21.01616670 16.00674000 7.76646180
19.72464660 8.31556940 5.31978705
20.56327350 8.01077400 7.60081155
16.17842460 5.76466080 6.20875005
17.19013200 7.25430100 4.51715700
16.15548690 8.26836820 8.74588110
16.77849300 5.89971540 8.81773830
18.51383850 8.64536020 10.16251275
19.13262690 7.10737480 10.14408060
19.20585750 5.34843320 4.47497700
18.75059820 4.35947140 5.75168760
--------------------------------------------------------------------------------------------------------
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 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2380
Maximum index for augmentation-charges 1424 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449090E+04 (-0.4419522E+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 = 13981.13065778
-Hartree energ DENC = -19498.28962324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79020357
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01407707
eigenvalues EBANDS = -1103.40541894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.08984842 eV
energy without entropy = 1449.07577135 energy(sigma->0) = 1449.08515607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224408E+04 (-0.1147157E+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 = 13981.13065778
-Hartree energ DENC = -19498.28962324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79020357
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05832760
eigenvalues EBANDS = -2327.85791331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.68160458 eV
energy without entropy = 224.62327699 energy(sigma->0) = 224.66216205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5879909E+03 (-0.5848254E+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 = 13981.13065778
-Hartree energ DENC = -19498.28962324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79020357
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03359484
eigenvalues EBANDS = -2915.82405706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.30927191 eV
energy without entropy = -363.34286676 energy(sigma->0) = -363.32047020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7018870E+02 (-0.6996537E+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 = 13981.13065778
-Hartree energ DENC = -19498.28962324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79020357
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04018652
eigenvalues EBANDS = -2986.01934649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49796968 eV
energy without entropy = -433.53815620 energy(sigma->0) = -433.51136518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1557699E+01 (-0.1555121E+01)
number of electron 184.0000013 magnetization
augmentation part 8.3013772 magnetization
Broyden mixing:
rms(total) = 0.42673E+01 rms(broyden)= 0.42649E+01
rms(prec ) = 0.44278E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -19498.28962324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79020357
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04027990
eigenvalues EBANDS = -2987.57713889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05566869 eV
energy without entropy = -435.09594859 energy(sigma->0) = -435.06909532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4614043E+02 (-0.1487313E+02)
number of electron 184.0000015 magnetization
augmentation part 6.3995952 magnetization
Broyden mixing:
rms(total) = 0.20850E+01 rms(broyden)= 0.20842E+01
rms(prec ) = 0.21234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -19927.54416384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16227631
PAW double counting = 10118.23466187 -9972.75272912
entropy T*S EENTRO = 0.04840155
eigenvalues EBANDS = -2532.43605282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91524267 eV
energy without entropy = -388.96364423 energy(sigma->0) = -388.93137652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474532E+01 (-0.1344744E+01)
number of electron 184.0000016 magnetization
augmentation part 6.1081730 magnetization
Broyden mixing:
rms(total) = 0.10428E+01 rms(broyden)= 0.10425E+01
rms(prec ) = 0.10680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.2814 1.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20069.82007101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36059826
PAW double counting = 15002.21133959 -14857.45082523
entropy T*S EENTRO = 0.03440512
eigenvalues EBANDS = -2394.14852042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44071031 eV
energy without entropy = -385.47511543 energy(sigma->0) = -385.45217868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1470390E+01 (-0.2102018E+00)
number of electron 184.0000016 magnetization
augmentation part 6.1989930 magnetization
Broyden mixing:
rms(total) = 0.43846E+00 rms(broyden)= 0.43840E+00
rms(prec ) = 0.45780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
2.2326 1.0634 1.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20142.64940181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34371660
PAW double counting = 17196.98590539 -17052.43810592
entropy T*S EENTRO = 0.04201772
eigenvalues EBANDS = -2323.62681543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.97032007 eV
energy without entropy = -384.01233779 energy(sigma->0) = -383.98432598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5484644E+00 (-0.1240716E+00)
number of electron 184.0000017 magnetization
augmentation part 6.1794143 magnetization
Broyden mixing:
rms(total) = 0.11563E+00 rms(broyden)= 0.11545E+00
rms(prec ) = 0.13564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
2.3105 1.0541 1.0541 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20223.85979364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41344541
PAW double counting = 18842.40018162 -18698.14658076
entropy T*S EENTRO = 0.02768135
eigenvalues EBANDS = -2245.62915302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42185566 eV
energy without entropy = -383.44953701 energy(sigma->0) = -383.43108278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7772387E-01 (-0.2274188E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1639815 magnetization
Broyden mixing:
rms(total) = 0.10812E+00 rms(broyden)= 0.10793E+00
rms(prec ) = 0.12493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
2.3097 1.0820 1.0242 0.7111 0.7111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20245.01010243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07971263
PAW double counting = 18971.36408726 -18827.10031573
entropy T*S EENTRO = 0.04740947
eigenvalues EBANDS = -2225.09728637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34413179 eV
energy without entropy = -383.39154126 energy(sigma->0) = -383.35993495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2444382E-01 (-0.1916710E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1623353 magnetization
Broyden mixing:
rms(total) = 0.79555E-01 rms(broyden)= 0.79333E-01
rms(prec ) = 0.95346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.1895 1.5444 1.0726 1.0726 0.7750 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20251.79241599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20830491
PAW double counting = 18976.39606062 -18832.10601522
entropy T*S EENTRO = 0.04943799
eigenvalues EBANDS = -2218.44742366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31968797 eV
energy without entropy = -383.36912596 energy(sigma->0) = -383.33616730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1496058E-01 (-0.1509946E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1624117 magnetization
Broyden mixing:
rms(total) = 0.11418E+00 rms(broyden)= 0.11392E+00
rms(prec ) = 0.12986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.0170 1.9264 1.0649 1.0649 0.6366 0.6366 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20268.11075702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45469552
PAW double counting = 18945.19668108 -18800.83660134
entropy T*S EENTRO = 0.05452999
eigenvalues EBANDS = -2202.43563900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30472739 eV
energy without entropy = -383.35925738 energy(sigma->0) = -383.32290406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1627556E-01 (-0.3348493E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1635096 magnetization
Broyden mixing:
rms(total) = 0.77908E-01 rms(broyden)= 0.77294E-01
rms(prec ) = 0.91553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.4173 2.4173 1.0858 1.0858 0.8925 0.7209 0.3843 0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20274.81086121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57467783
PAW double counting = 18939.51646658 -18795.14448733
entropy T*S EENTRO = 0.05478978
eigenvalues EBANDS = -2195.85140086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28845183 eV
energy without entropy = -383.34324162 energy(sigma->0) = -383.30671510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1782818E-01 (-0.3940280E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1589350 magnetization
Broyden mixing:
rms(total) = 0.50190E-01 rms(broyden)= 0.49973E-01
rms(prec ) = 0.59658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
2.5081 2.5081 1.0808 1.0808 0.7561 0.7379 0.4273 0.4273 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20294.55017534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92914017
PAW double counting = 18939.87470077 -18795.46236765
entropy T*S EENTRO = 0.04980022
eigenvalues EBANDS = -2176.48408520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27062365 eV
energy without entropy = -383.32042388 energy(sigma->0) = -383.28722373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1187128E-02 (-0.9927626E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1575931 magnetization
Broyden mixing:
rms(total) = 0.43549E-01 rms(broyden)= 0.43454E-01
rms(prec ) = 0.52460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.6942 2.6942 1.0904 1.0904 0.8884 0.8884 0.6860 0.4256 0.3632 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20298.57391167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97996482
PAW double counting = 18932.29926533 -18787.87805543
entropy T*S EENTRO = 0.05111081
eigenvalues EBANDS = -2172.52017377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26943653 eV
energy without entropy = -383.32054734 energy(sigma->0) = -383.28647346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3675138E-02 (-0.3330939E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1572829 magnetization
Broyden mixing:
rms(total) = 0.29422E-01 rms(broyden)= 0.29168E-01
rms(prec ) = 0.35419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1624
3.2339 2.5224 1.1784 1.1784 0.9772 0.9772 1.0297 0.4963 0.4963 0.3482
0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20309.76252610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11280597
PAW double counting = 18912.74476882 -18768.30890011
entropy T*S EENTRO = 0.05056913
eigenvalues EBANDS = -2161.48219275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27311166 eV
energy without entropy = -383.32368079 energy(sigma->0) = -383.28996804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9720961E-02 (-0.3338205E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1554270 magnetization
Broyden mixing:
rms(total) = 0.41928E-01 rms(broyden)= 0.41769E-01
rms(prec ) = 0.47612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
3.6925 2.5159 1.9984 1.1134 1.0324 1.0324 0.8581 0.8581 0.5035 0.5035
0.3398 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20318.66789689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19608644
PAW double counting = 18897.48178833 -18753.03794189
entropy T*S EENTRO = 0.05091544
eigenvalues EBANDS = -2152.67814743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28283263 eV
energy without entropy = -383.33374807 energy(sigma->0) = -383.29980444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1170253E-01 (-0.3299251E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1560993 magnetization
Broyden mixing:
rms(total) = 0.30404E-01 rms(broyden)= 0.30144E-01
rms(prec ) = 0.33902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
4.6909 2.3541 2.3541 1.2482 1.0398 1.0398 0.8902 0.8902 0.7604 0.4833
0.4833 0.3385 0.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20327.65773120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25880634
PAW double counting = 18886.41976919 -18741.97527403
entropy T*S EENTRO = 0.05121433
eigenvalues EBANDS = -2143.76368317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29453516 eV
energy without entropy = -383.34574949 energy(sigma->0) = -383.31160660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6311507E-02 (-0.2375949E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1557693 magnetization
Broyden mixing:
rms(total) = 0.15111E-01 rms(broyden)= 0.15095E-01
rms(prec ) = 0.17129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
5.1037 2.4483 2.4483 1.1381 1.1381 1.0678 1.0678 0.9895 0.7511 0.7511
0.4844 0.4844 0.3386 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20332.36804470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28564362
PAW double counting = 18882.11917307 -18737.67135118
entropy T*S EENTRO = 0.05023820
eigenvalues EBANDS = -2139.08886906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30084667 eV
energy without entropy = -383.35108487 energy(sigma->0) = -383.31759273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6719257E-02 (-0.6031752E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1555108 magnetization
Broyden mixing:
rms(total) = 0.95320E-02 rms(broyden)= 0.95226E-02
rms(prec ) = 0.10829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
5.7354 2.5449 2.5449 1.4772 1.4772 1.1056 0.9656 0.9656 0.8673 0.7656
0.7656 0.4846 0.4846 0.3386 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20334.09723105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28316824
PAW double counting = 18884.38973338 -18739.94126422
entropy T*S EENTRO = 0.04999233
eigenvalues EBANDS = -2137.36432799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30756592 eV
energy without entropy = -383.35755825 energy(sigma->0) = -383.32423003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7067597E-02 (-0.5138837E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1553443 magnetization
Broyden mixing:
rms(total) = 0.62719E-02 rms(broyden)= 0.61984E-02
rms(prec ) = 0.70139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
6.4448 2.9520 2.3185 1.5676 1.5676 1.1403 1.0268 1.0268 0.8563 0.8563
0.7875 0.7875 0.4838 0.4838 0.3386 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20335.50656724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27471577
PAW double counting = 18889.56836380 -18745.11816641
entropy T*S EENTRO = 0.04990995
eigenvalues EBANDS = -2135.95525277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31463352 eV
energy without entropy = -383.36454347 energy(sigma->0) = -383.33127017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3558298E-02 (-0.1688933E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1554500 magnetization
Broyden mixing:
rms(total) = 0.25787E-02 rms(broyden)= 0.25620E-02
rms(prec ) = 0.30738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
6.9973 3.3307 2.3128 2.3128 1.2135 1.2135 1.0875 1.0875 0.8819 0.8892
0.8892 0.8183 0.8183 0.4835 0.4835 0.3386 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20336.21514508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26954667
PAW double counting = 18890.07139017 -18745.62090625
entropy T*S EENTRO = 0.05004142
eigenvalues EBANDS = -2135.24548214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31819182 eV
energy without entropy = -383.36823324 energy(sigma->0) = -383.33487229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3716580E-02 (-0.2917352E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1551493 magnetization
Broyden mixing:
rms(total) = 0.20778E-02 rms(broyden)= 0.20760E-02
rms(prec ) = 0.23778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
7.2255 3.5849 2.2823 2.2823 1.2369 1.2369 1.1814 1.1814 0.8944 0.8944
0.7673 0.7673 0.8325 0.8325 0.4835 0.4835 0.3386 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20336.69305951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26526394
PAW double counting = 18892.51246389 -18748.06234253
entropy T*S EENTRO = 0.05002412
eigenvalues EBANDS = -2134.76662170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32190840 eV
energy without entropy = -383.37193252 energy(sigma->0) = -383.33858311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9592591E-03 (-0.2981624E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1551048 magnetization
Broyden mixing:
rms(total) = 0.16430E-02 rms(broyden)= 0.16393E-02
rms(prec ) = 0.18866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
7.5018 3.8079 2.3307 2.3307 1.1900 1.1900 1.4244 1.4244 0.9198 0.9198
0.9814 0.9814 0.8002 0.8002 0.7992 0.4835 0.4835 0.3386 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20336.78628139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26305752
PAW double counting = 18892.63971488 -18748.18968551
entropy T*S EENTRO = 0.05001014
eigenvalues EBANDS = -2134.67204667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32286766 eV
energy without entropy = -383.37287779 energy(sigma->0) = -383.33953770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1276829E-02 (-0.6703534E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1552891 magnetization
Broyden mixing:
rms(total) = 0.52922E-03 rms(broyden)= 0.52414E-03
rms(prec ) = 0.69718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
7.8418 4.4471 2.4827 2.4827 1.7453 1.1506 1.1506 1.2583 1.2583 0.9023
0.9023 0.9604 0.9604 0.7900 0.7900 0.7934 0.4835 0.4835 0.3386 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20336.87576386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26023299
PAW double counting = 18892.37259111 -18747.92232100
entropy T*S EENTRO = 0.04999862
eigenvalues EBANDS = -2134.58124574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32414449 eV
energy without entropy = -383.37414311 energy(sigma->0) = -383.34081069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6185801E-03 (-0.2457190E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1552269 magnetization
Broyden mixing:
rms(total) = 0.86529E-03 rms(broyden)= 0.86425E-03
rms(prec ) = 0.96554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6024
8.2214 4.7351 2.6391 2.6391 1.5861 1.5861 1.1216 1.1216 1.1512 1.1512
0.9299 0.9299 0.9371 0.8036 0.8036 0.8249 0.8249 0.3386 0.3386 0.4835
0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20336.94971677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26037137
PAW double counting = 18892.69241543 -18748.24238278
entropy T*S EENTRO = 0.04996926
eigenvalues EBANDS = -2134.50778296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32476307 eV
energy without entropy = -383.37473232 energy(sigma->0) = -383.34141949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2352587E-03 (-0.6610275E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1552098 magnetization
Broyden mixing:
rms(total) = 0.55004E-03 rms(broyden)= 0.54992E-03
rms(prec ) = 0.62506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6271
8.2783 5.1773 2.8758 2.5671 1.7129 1.2135 1.2135 1.2749 1.2749 1.3140
1.3140 0.9066 0.9066 0.7971 0.7971 0.8523 0.8374 0.8374 0.4835 0.4835
0.3386 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20336.98126128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26008730
PAW double counting = 18892.26739997 -18747.81728048
entropy T*S EENTRO = 0.04997472
eigenvalues EBANDS = -2134.47628194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32499833 eV
energy without entropy = -383.37497305 energy(sigma->0) = -383.34165657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1817152E-03 (-0.8591709E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1551842 magnetization
Broyden mixing:
rms(total) = 0.50495E-03 rms(broyden)= 0.50208E-03
rms(prec ) = 0.56665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
8.4845 5.4509 3.0063 2.4681 1.8711 1.8711 1.1752 1.1752 1.2946 1.2946
1.1750 1.1750 0.8960 0.8960 0.7971 0.7971 0.8690 0.8690 0.8673 0.4835
0.4835 0.3386 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20336.99945599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26019737
PAW double counting = 18892.07284210 -18747.62279266
entropy T*S EENTRO = 0.04999362
eigenvalues EBANDS = -2134.45832786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32518004 eV
energy without entropy = -383.37517366 energy(sigma->0) = -383.34184458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9732052E-04 (-0.2902179E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1551735 magnetization
Broyden mixing:
rms(total) = 0.28742E-03 rms(broyden)= 0.28713E-03
rms(prec ) = 0.32094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
8.5724 5.6714 3.0861 2.4751 2.4751 1.7408 1.2243 1.2243 1.4025 1.4025
1.1429 1.1429 1.0659 0.9056 0.9056 0.3386 0.3386 0.4835 0.4835 0.7995
0.7995 0.8311 0.8311 0.8013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20337.01555529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26019093
PAW double counting = 18892.11562232 -18747.66558619
entropy T*S EENTRO = 0.04998776
eigenvalues EBANDS = -2134.44230028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32527736 eV
energy without entropy = -383.37526512 energy(sigma->0) = -383.34193995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4843035E-04 (-0.2510361E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1551813 magnetization
Broyden mixing:
rms(total) = 0.15720E-03 rms(broyden)= 0.15588E-03
rms(prec ) = 0.17899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
8.6440 6.0173 3.4871 2.5121 2.1308 2.1308 1.5258 1.5258 1.2090 1.2090
1.1859 1.1038 1.1038 0.3386 0.3386 0.4835 0.4835 0.9148 0.9148 0.7999
0.7999 0.8498 0.8498 0.9361 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20337.02007514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26005623
PAW double counting = 18892.08850858 -18747.63844609
entropy T*S EENTRO = 0.04998284
eigenvalues EBANDS = -2134.43771559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32532579 eV
energy without entropy = -383.37530864 energy(sigma->0) = -383.34198674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2625426E-04 (-0.1137534E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1551876 magnetization
Broyden mixing:
rms(total) = 0.69472E-04 rms(broyden)= 0.69262E-04
rms(prec ) = 0.82712E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
8.7013 6.4358 3.8565 2.7722 2.4462 1.6556 1.6556 1.4879 1.4879 1.2290
1.2290 0.3386 0.3386 0.4835 0.4835 1.1064 1.1064 0.9208 0.9208 1.0841
0.8008 0.8008 0.8807 0.8807 0.8406 0.8406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20337.02590511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26004045
PAW double counting = 18891.93716527 -18747.48707922
entropy T*S EENTRO = 0.04998933
eigenvalues EBANDS = -2134.43192615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32535205 eV
energy without entropy = -383.37534138 energy(sigma->0) = -383.34201516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1505902E-04 (-0.7442106E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1551851 magnetization
Broyden mixing:
rms(total) = 0.83086E-04 rms(broyden)= 0.82932E-04
rms(prec ) = 0.94871E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7327
8.7737 6.5844 4.2177 2.7983 2.3641 2.0557 1.2233 1.2233 1.4501 1.4501
1.2872 1.2872 1.2213 1.2213 0.3386 0.3386 0.4835 0.4835 0.9113 0.9113
1.0187 1.0187 0.7985 0.7985 0.8451 0.8451 0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20337.03163551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26009967
PAW double counting = 18891.94971737 -18747.49965237
entropy T*S EENTRO = 0.04999317
eigenvalues EBANDS = -2134.42625283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32536711 eV
energy without entropy = -383.37536027 energy(sigma->0) = -383.34203149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8441315E-05 (-0.3470083E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1551851 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.13065778
-Hartree energ DENC = -20337.03483499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26009617
PAW double counting = 18891.97881429 -18747.52874157
entropy T*S EENTRO = 0.04998968
eigenvalues EBANDS = -2134.42306251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32537555 eV
energy without entropy = -383.37536522 energy(sigma->0) = -383.34203877
--------------------------------------------------------------------------------------------------------
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 -57.5664 2 -57.3957 3 -57.9496 4 -57.6525 5 -57.5876
6 -58.0330 7 -93.0466 8 -93.4980 9 -93.0755 10 -92.7972
11 -92.7780 12 -93.1875 13 -93.5853 14 -93.1417 15 -92.8442
16 -92.9489 17 -79.3484 18 -79.7046 19 -80.4116 20 -80.2379
21 -79.5176 22 -79.7927 23 -80.4941 24 -80.2972 25 -71.9859
26 -72.2231 27 -72.2756 28 -71.9904 29 -72.2205 30 -72.3008
31 -41.6958 32 -41.6023 33 -43.4325 34 -41.1942 35 -41.1451
36 -41.2575 37 -41.7486 38 -41.7772 39 -41.7103 40 -44.6915
41 -44.6539 42 -39.7947 43 -39.7988 44 -39.7022 45 -39.8063
46 -39.6774 47 -39.8244 48 -42.9575 49 -42.8876 50 -42.8655
51 -43.0497 52 -41.7745 53 -41.6915 54 -43.5617 55 -41.4089
56 -41.3440 57 -41.4661 58 -41.8210 59 -41.8547 60 -41.7969
61 -44.7848 62 -44.8308 63 -39.9192 64 -39.7629 65 -39.8524
66 -39.7823 67 -39.8971 68 -39.9780 69 -43.2552 70 -43.4949
71 -43.0272 72 -42.8510
E-fermi : -5.2029 XC(G=0): -1.0373 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0609 2.00000
2 -24.9786 2.00000
3 -24.5315 2.00000
4 -24.4288 2.00000
5 -24.1511 2.00000
6 -24.0397 2.00000
7 -23.6434 2.00000
8 -23.5115 2.00000
9 -20.5613 2.00000
10 -20.5269 2.00000
11 -20.3883 2.00000
12 -20.3324 2.00000
13 -19.6727 2.00000
14 -19.5452 2.00000
15 -17.3014 2.00000
16 -17.2066 2.00000
17 -16.8170 2.00000
18 -16.6822 2.00000
19 -16.4161 2.00000
20 -16.2566 2.00000
21 -13.7134 2.00000
22 -13.5748 2.00000
23 -13.3770 2.00000
24 -13.2321 2.00000
25 -12.8122 2.00000
26 -12.8029 2.00000
27 -12.5721 2.00000
28 -12.4910 2.00000
29 -12.3032 2.00000
30 -12.1502 2.00000
31 -11.7675 2.00000
32 -11.6890 2.00000
33 -11.6395 2.00000
34 -11.3490 2.00000
35 -11.3353 2.00000
36 -11.2913 2.00000
37 -10.5476 2.00000
38 -10.5245 2.00000
39 -10.2431 2.00000
40 -10.1670 2.00000
41 -10.0127 2.00000
42 -9.9100 2.00000
43 -9.8587 2.00000
44 -9.7692 2.00000
45 -9.7014 2.00000
46 -9.6326 2.00000
47 -9.5382 2.00000
48 -9.4991 2.00000
49 -9.4624 2.00000
50 -9.3720 2.00000
51 -9.2902 2.00000
52 -9.1611 2.00000
53 -9.1317 2.00000
54 -9.0798 2.00000
55 -9.0597 2.00000
56 -8.9447 2.00000
57 -8.7934 2.00000
58 -8.7128 2.00000
59 -8.6282 2.00000
60 -8.6143 2.00000
61 -8.4829 2.00000
62 -8.4512 2.00000
63 -8.2502 2.00000
64 -8.1844 2.00000
65 -8.1299 2.00000
66 -8.0692 2.00000
67 -7.9600 2.00000
68 -7.9113 2.00000
69 -7.8531 2.00000
70 -7.7829 2.00000
71 -7.6227 2.00000
72 -7.4689 2.00000
73 -7.4513 2.00000
74 -7.3386 2.00000
75 -7.2229 2.00000
76 -7.1102 2.00000
77 -7.0830 2.00000
78 -7.0115 2.00000
79 -6.8739 2.00000
80 -6.8512 2.00000
81 -6.7780 2.00000
82 -6.7233 2.00000
83 -6.7036 2.00000
84 -6.5529 2.00000
85 -6.1123 2.00000
86 -6.0536 2.00000
87 -5.9438 2.00000
88 -5.8986 2.00001
89 -5.4182 2.06267
90 -5.4070 2.05421
91 -5.3588 1.96902
92 -5.3413 1.91410
93 -0.8304 -0.00000
94 -0.7607 -0.00000
95 -0.3824 -0.00000
96 -0.3481 -0.00000
97 -0.2051 -0.00000
98 -0.1095 -0.00000
99 -0.0579 -0.00000
100 -0.0400 -0.00000
101 0.1483 0.00000
102 0.2391 0.00000
103 0.2814 0.00000
104 0.3307 0.00000
105 0.3706 0.00000
106 0.4058 0.00000
107 0.4967 0.00000
108 0.5174 0.00000
109 0.5413 0.00000
110 0.6009 0.00000
111 0.6265 0.00000
112 0.6507 0.00000
113 0.6692 0.00000
114 0.7030 0.00000
115 0.7512 0.00000
116 0.7604 0.00000
117 0.8014 0.00000
118 0.8091 0.00000
119 0.8309 0.00000
120 0.8376 0.00000
121 0.9016 0.00000
122 0.9168 0.00000
123 0.9272 0.00000
124 1.0374 0.00000
125 1.0445 0.00000
126 1.0801 0.00000
127 1.0860 0.00000
128 1.1120 0.00000
129 1.1443 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.444 -0.003 0.005 -18.659 0.005 -0.010
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.003 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.259 -3.077 0.099 0.203 -0.036 0.015 0.032 -0.006
-3.077 1.332 -0.075 -0.160 0.034 -0.008 -0.018 0.004
0.099 -0.075 1.592 -0.001 -0.005 0.137 -0.003 0.006
0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.036 0.034 -0.005 0.001 1.601 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5029.62532 3714.71439 5236.77840 601.47466 -443.12921 1348.88422
Hartree 7025.41806 5835.82532 7475.79653 510.06700 -373.51512 1319.68467
E(xc) -723.92439 -724.14424 -723.95404 0.30126 -0.28576 -0.04127
Local -14046.85439-11537.29916-14680.23075 -1105.38374 795.58435 -2672.66810
n-local -66.27437 -63.45447 -65.20759 -0.74679 -0.52057 -3.45145
augment 11.02086 10.19760 10.08576 -0.27597 1.46429 0.11549
Kinetic 2747.61442 2742.18076 2721.81595 -6.54390 20.88475 6.23284
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6117358 -9.2170330 -12.1530071 -1.1074798 0.4827404 -1.2435969
in kB -1.8890981 -1.6408135 -2.1634747 -0.1971532 0.0859373 -0.2213847
external PRESSURE = -1.8977954 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
-----------------------------------------------------------------------------------------------
0.938E+02 -.323E+02 -.106E+03 -.927E+02 0.309E+02 0.103E+03 -.111E+01 0.134E+01 0.332E+01 -.781E-04 -.213E-04 0.392E-04
0.539E+02 0.182E+03 0.258E+02 -.536E+02 -.179E+03 -.255E+02 -.308E+00 -.306E+01 -.337E+00 -.248E-04 -.665E-04 -.371E-04
0.151E+03 0.112E+03 0.244E+02 -.149E+03 -.109E+03 -.241E+02 -.168E+01 -.256E+01 -.275E+00 -.504E-04 0.159E-04 0.119E-04
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0.827E+02 -.543E+02 -.914E+02 -.798E+02 0.538E+02 0.902E+02 -.295E+01 0.529E+00 0.107E+01 0.160E-03 -.611E-04 0.152E-03
0.551E+02 -.148E+03 -.634E+02 -.529E+02 0.146E+03 0.622E+02 -.222E+01 0.167E+01 0.121E+01 0.470E-04 -.898E-04 0.890E-04
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0.562E+02 0.935E+02 0.833E+02 -.579E+02 -.944E+02 -.856E+02 0.142E+01 0.146E+01 0.238E+01 -.562E-04 0.260E-03 0.248E-03
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0.668E+02 -.561E+02 -.102E+03 -.731E+02 0.531E+02 0.119E+03 0.646E+01 0.306E+01 -.173E+02 -.163E-03 -.118E-04 -.312E-04
0.605E+02 -.110E+03 0.244E+03 -.268E+02 0.100E+03 -.243E+03 -.337E+02 0.949E+01 -.937E+00 -.294E-04 -.876E-04 -.683E-04
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-.609E+02 0.774E+02 -.202E+03 0.462E+02 -.825E+02 0.204E+03 0.115E+02 0.485E+01 -.442E+01 -.146E-03 -.861E-04 0.154E-03
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0.430E+02 0.275E+02 -.719E+02 -.447E+02 -.302E+02 0.762E+02 0.163E+01 0.270E+01 -.422E+01 -.258E-04 0.194E-06 0.220E-04
0.781E+01 -.740E+02 -.422E+02 -.667E+01 0.789E+02 0.440E+02 -.115E+01 -.486E+01 -.175E+01 -.203E-04 0.109E-05 0.186E-04
0.443E+02 -.487E+02 0.772E+02 -.505E+02 0.523E+02 -.812E+02 0.611E+01 -.358E+01 0.396E+01 -.975E-05 -.362E-05 -.214E-04
0.258E+02 0.633E+02 -.494E+02 -.265E+02 -.656E+02 0.542E+02 0.731E+00 0.234E+01 -.480E+01 -.548E-05 -.179E-04 -.659E-05
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0.486E+02 0.579E+02 0.412E+02 -.525E+02 -.596E+02 -.445E+02 0.386E+01 0.167E+01 0.330E+01 0.309E-05 -.165E-04 -.835E-05
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0.560E+02 0.404E+02 -.474E+02 -.583E+02 -.422E+02 0.519E+02 0.230E+01 0.178E+01 -.449E+01 -.155E-04 0.461E-05 0.175E-04
0.230E+01 0.678E+02 0.275E+02 0.931E+00 -.717E+02 -.293E+02 -.324E+01 0.393E+01 0.174E+01 -.743E-05 -.104E-05 -.393E-05
0.634E+02 -.611E+02 0.920E+02 -.678E+02 0.651E+02 -.973E+02 0.451E+01 -.406E+01 0.549E+01 -.949E-05 -.896E-05 -.191E-04
0.112E+03 0.656E+00 -.444E+02 -.119E+03 -.252E+01 0.476E+02 0.731E+01 0.189E+01 -.328E+01 0.664E-05 -.372E-05 0.166E-04
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0.719E+01 -.625E+02 -.271E+02 -.728E+01 0.651E+02 0.291E+02 0.719E-01 -.247E+01 -.192E+01 -.137E-04 0.343E-04 0.183E-04
-.154E+02 0.412E+02 -.835E+01 0.169E+02 -.433E+02 0.994E+01 -.148E+01 0.214E+01 -.159E+01 0.523E-04 -.589E-04 0.246E-04
-.796E+01 0.229E+02 0.556E+02 0.806E+01 -.236E+02 -.587E+02 -.116E+00 0.751E+00 0.300E+01 0.245E-04 -.332E-04 -.566E-04
0.249E+02 0.597E+02 -.123E+01 -.268E+02 -.617E+02 -.108E-01 0.192E+01 0.203E+01 0.126E+01 -.677E-05 -.430E-04 -.833E-05
-.179E+02 0.436E+02 -.310E+02 0.204E+02 -.450E+02 0.322E+02 -.247E+01 0.148E+01 -.121E+01 0.274E-04 -.362E-04 0.229E-04
0.855E+02 -.190E+02 -.251E+02 -.925E+02 0.213E+02 0.238E+02 0.681E+01 -.227E+01 0.122E+01 -.416E-04 0.148E-04 0.168E-04
-.184E+02 -.441E+02 -.776E+02 0.216E+02 0.482E+02 0.821E+02 -.326E+01 -.425E+01 -.461E+01 0.159E-04 0.247E-04 0.439E-04
-.440E+02 -.380E+02 0.669E+02 0.486E+02 0.400E+02 -.715E+02 -.477E+01 -.210E+01 0.476E+01 0.110E-03 0.440E-04 -.879E-04
-.300E+01 -.551E+02 -.596E+02 0.409E+01 0.586E+02 0.663E+02 -.107E+01 -.336E+01 -.643E+01 0.477E-04 0.620E-04 0.110E-03
-.202E+02 -.100E+02 -.856E+02 0.197E+02 0.101E+02 0.908E+02 0.541E+00 -.744E-01 -.523E+01 -.320E-05 -.183E-04 0.166E-04
-.933E+02 0.158E+02 -.726E+01 0.983E+02 -.176E+02 0.638E+01 -.492E+01 0.176E+01 0.873E+00 -.126E-04 -.202E-04 0.331E-05
-.371E+02 -.614E+02 0.752E+02 0.402E+02 0.682E+02 -.781E+02 -.314E+01 -.679E+01 0.299E+01 0.288E-04 0.211E-05 -.222E-04
0.159E+02 -.434E+01 -.808E+02 -.160E+02 0.341E+01 0.861E+02 0.120E+00 0.910E+00 -.532E+01 0.315E-04 -.287E-04 0.491E-04
0.442E+02 0.259E+02 0.617E+01 -.474E+02 -.297E+02 -.851E+01 0.318E+01 0.371E+01 0.235E+01 0.503E-04 -.210E-04 0.431E-04
0.419E+02 -.637E+02 -.913E+01 -.441E+02 0.684E+02 0.825E+01 0.218E+01 -.476E+01 0.878E+00 0.265E-04 0.152E-05 0.327E-04
0.113E+02 -.816E+02 0.141E+02 -.114E+02 0.865E+02 -.163E+02 0.159E+00 -.492E+01 0.216E+01 0.693E-05 -.274E-04 0.203E-04
0.445E+01 -.352E+02 -.733E+02 -.421E+01 0.358E+02 0.786E+02 -.227E+00 -.575E+00 -.532E+01 0.626E-05 -.181E-04 0.363E-04
0.624E+02 -.143E+02 -.537E+00 -.671E+02 0.120E+02 -.552E+00 0.474E+01 0.231E+01 0.109E+01 0.143E-04 -.156E-04 0.209E-04
-.357E+02 -.880E+02 0.867E+02 0.378E+02 0.941E+02 -.916E+02 -.208E+01 -.619E+01 0.501E+01 0.973E-05 -.273E-04 -.247E-04
-.373E+02 -.899E+02 -.725E+02 0.376E+02 0.963E+02 0.787E+02 -.374E+00 -.612E+01 -.593E+01 -.821E-05 -.338E-04 0.103E-04
-.458E+02 0.148E+02 0.511E+02 0.465E+02 -.150E+02 -.541E+02 -.726E+00 0.148E+00 0.298E+01 0.160E-04 0.647E-07 0.262E-04
-.706E+02 0.254E+02 -.191E+02 0.729E+02 -.262E+02 0.207E+02 -.240E+01 0.812E+00 -.169E+01 -.504E-04 -.181E-04 0.577E-04
0.380E+02 0.425E+02 -.496E+00 -.406E+02 -.438E+02 0.148E+01 0.263E+01 0.128E+01 -.972E+00 0.429E-05 0.182E-04 0.426E-04
0.758E+01 0.491E+00 0.515E+02 -.810E+01 0.124E+01 -.538E+02 0.550E+00 -.178E+01 0.244E+01 0.140E-04 0.239E-04 0.180E-04
0.383E+02 -.295E+01 -.278E+02 -.407E+02 0.506E+01 0.282E+02 0.234E+01 -.205E+01 -.329E+00 0.133E-03 -.396E-04 0.753E-04
0.183E+02 0.566E+02 -.255E+02 -.194E+02 -.596E+02 0.260E+02 0.104E+01 0.291E+01 -.504E+00 0.948E-04 0.858E-04 0.418E-04
-.236E+02 -.607E+02 -.549E+02 0.249E+02 0.696E+02 0.571E+02 -.923E+00 -.768E+01 -.176E+01 -.537E-04 -.407E-03 -.919E-04
-.761E+02 0.610E+02 -.459E+02 0.844E+02 -.674E+02 0.482E+02 -.640E+01 0.514E+01 -.175E+01 -.324E-03 0.251E-03 -.984E-04
-.705E+02 0.119E+02 0.640E+02 0.757E+02 -.104E+02 -.687E+02 -.523E+01 -.146E+01 0.469E+01 0.126E-03 0.679E-04 -.630E-04
-.343E+02 0.820E+02 -.317E+02 0.358E+02 -.865E+02 0.352E+02 -.185E+01 0.507E+01 -.398E+01 0.529E-04 -.620E-04 0.124E-03
-----------------------------------------------------------------------------------------------
0.398E+02 -.613E+02 -.377E+02 0.213E-13 -.995E-13 0.341E-12 -.398E+02 0.612E+02 0.377E+02 0.126E-02 -.162E-02 0.309E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15684 10.58048 4.64341 0.022531 -0.023590 -0.019154
7.70818 7.96753 3.92569 0.026606 -0.007884 -0.003008
3.80183 9.14967 3.16964 0.008249 0.000210 0.008043
19.65983 12.74965 7.53791 -0.015705 0.039533 0.029997
16.76633 11.58646 7.59008 -0.031314 0.036359 -0.049091
18.15142 15.49198 7.54300 -0.017884 -0.012820 -0.023875
7.77216 9.83140 4.02498 -0.045540 -0.025874 -0.166116
4.75093 10.74337 3.43438 0.002811 -0.068397 0.037541
10.52275 10.82605 5.16857 -0.192139 -0.185343 -0.031685
13.18848 9.51994 5.16051 0.028038 0.005791 0.085731
10.95774 8.48085 7.03544 -0.080960 -0.067961 -0.116803
18.47124 11.47040 6.83610 0.074102 -0.072936 0.028412
19.57757 14.48221 6.86708 0.022923 0.028890 -0.023120
19.38038 8.41554 6.77279 0.290741 0.106475 0.121161
17.44427 6.38046 5.70674 -0.319706 0.494156 0.093768
17.26029 7.28668 8.59611 0.964559 0.347616 1.563949
8.14435 10.47041 2.54255 0.089381 -0.054808 0.107860
8.97521 10.23740 5.07797 0.239095 0.121578 0.095531
5.47514 11.25023 2.01424 -0.093600 0.157621 -0.181041
3.69559 11.96258 3.85554 -0.137181 0.008112 0.048294
18.36802 11.63912 5.19310 -0.015155 -0.031076 0.014573
19.07899 9.97672 7.19061 -0.072661 0.073044 -0.028831
19.44985 14.25865 5.20961 0.024986 0.115578 -0.044423
21.00222 15.32213 7.09130 -0.038864 -0.304891 -0.274760
11.56619 9.56897 5.79264 -0.061063 -0.023504 0.037892
10.06584 9.22164 8.31209 0.279423 0.104085 0.171232
13.84735 11.11294 5.25139 0.205613 0.010932 -0.444009
18.02867 7.37413 7.05125 -0.047007 -0.237141 -0.596000
18.38317 7.69058 9.94802 -3.196682 -0.316227 -1.999771
18.45501 5.13459 5.12764 0.567395 -0.961946 0.381961
5.80731 10.01053 5.52044 -0.003730 0.004953 0.042099
6.39580 11.59789 4.99990 -0.012972 0.011759 0.011684
7.39250 10.89685 2.08580 -0.085493 0.013234 -0.025402
7.55029 7.49813 4.90790 -0.013062 0.018135 0.014323
8.65997 7.58492 3.52470 -0.019627 0.007789 -0.004413
6.90587 7.63591 3.24990 -0.011198 -0.023502 -0.012188
3.01081 9.28008 2.41484 -0.001112 -0.007372 0.005634
3.32990 8.79676 4.10046 0.001013 0.000113 -0.011417
4.47223 8.35109 2.81587 -0.013475 0.011899 0.007587
4.91717 11.72717 1.37346 0.111261 -0.100231 0.129107
2.83974 11.71034 4.23987 0.107225 0.029214 -0.050885
11.01448 11.22818 3.82612 0.025706 0.025959 -0.064799
10.48275 11.99700 6.08307 -0.018353 0.064285 0.062102
13.90717 8.46948 5.94851 0.008528 -0.003162 -0.006410
13.24897 9.16646 3.71382 -0.013452 -0.005326 -0.054675
10.01714 7.49614 6.42084 0.033207 0.019058 0.018037
12.14240 7.78987 7.61578 0.003320 0.024856 0.023683
9.12299 9.54948 8.13491 -0.168809 0.036504 -0.044516
10.53847 9.84788 8.96762 -0.082120 -0.116163 -0.108284
14.54914 11.41110 4.56729 -0.184320 -0.090618 0.168396
14.00459 11.56723 6.14131 0.028262 0.100847 0.240072
19.53830 12.77481 8.63433 0.020645 0.015440 0.013309
20.68435 12.38678 7.34581 0.017139 -0.029290 -0.006165
18.75807 12.47139 4.85373 -0.002669 0.026810 0.004169
16.75343 11.40490 8.67397 0.051407 -0.016036 0.021598
16.12163 10.83407 7.11225 -0.050389 -0.018831 0.011190
16.32140 12.57757 7.40548 0.006383 -0.020086 0.000736
18.13031 16.49861 7.09708 -0.002426 0.000029 0.009791
18.21286 15.60615 8.63710 0.014031 -0.000977 -0.016329
17.18746 15.01030 7.31738 0.013892 0.005112 0.003101
19.69747 15.00548 4.63733 -0.031266 -0.094594 0.074082
21.01617 16.00674 7.76646 0.011640 0.281371 0.272175
19.72465 8.31557 5.31979 -0.022749 -0.019008 0.024537
20.56327 8.01077 7.60081 -0.099392 0.016980 -0.096954
16.17842 5.76466 6.20875 0.052181 0.010024 0.010905
17.19013 7.25430 4.51716 0.031111 -0.047373 0.118213
16.15549 8.26837 8.74588 -0.097027 0.052733 -0.022683
16.77849 5.89972 8.81774 -0.055128 -0.087357 -0.022541
18.51384 8.64536 10.16251 0.383318 1.224012 0.398409
19.13263 7.10737 10.14408 1.889591 -1.203030 0.537737
19.20586 5.34843 4.47498 -0.028102 0.044292 -0.025902
18.75060 4.35947 5.75169 -0.273981 0.581963 -0.473372
-----------------------------------------------------------------------------------
total drift: -0.040593 -0.022224 0.027869
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3253755467 eV
energy without entropy= -383.3753652235 energy(sigma->0) = -383.34203877
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.671 1.503 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.672 1.506 0.017 2.195
6 0.671 1.503 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.960 0.319 1.951
9 0.677 0.960 0.264 1.901
10 0.679 0.986 0.240 1.904
11 0.679 0.980 0.234 1.893
12 0.666 0.959 0.334 1.959
13 0.672 0.958 0.317 1.946
14 0.673 0.965 0.276 1.914
15 0.679 0.982 0.238 1.898
16 0.679 0.966 0.224 1.870
17 1.243 2.950 0.010 4.204
18 1.236 2.970 0.005 4.210
19 1.242 2.951 0.010 4.203
20 1.245 2.943 0.010 4.198
21 1.243 2.949 0.010 4.203
22 1.234 2.976 0.005 4.215
23 1.242 2.950 0.010 4.202
24 1.245 2.948 0.011 4.203
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.974 2.205 0.006 3.186
29 0.962 2.254 0.015 3.231
30 0.964 2.231 0.014 3.209
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 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 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.159 0.004 0.000 0.163
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 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 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.157 0.006 0.000 0.164
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.152
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.169 0.005 0.000 0.174
70 0.174 0.005 0.000 0.180
71 0.161 0.004 0.000 0.165
72 0.156 0.004 0.000 0.160
--------------------------------------------------
tot 33.12 55.78 3.02 91.92
total amount of memory used by VASP MPI-rank0 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 687.415
User time (sec): 618.267
System time (sec): 69.148
Elapsed time (sec): 687.400
Maximum memory used (kb): 1303068.
Average memory used (kb): N/A
Minor page faults: 372717
Major page faults: 0
Voluntary context switches: 12448