iterations/neb0_image01_iter29_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 04:14:21
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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.301 0.478 0.539- 26 1.02
49 0.349 0.493 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.389- 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)
0.202553740 0.529201230 0.305615500
0.254454970 0.398942850 0.256865570
0.124257060 0.457979820 0.206921170
0.657683340 0.636727550 0.507020310
0.561064560 0.578910540 0.508263350
0.607722060 0.773792800 0.506844570
0.256440690 0.492120240 0.263758170
0.155835730 0.537652120 0.224671740
0.347922370 0.541359280 0.339872870
0.437118530 0.476929910 0.340744000
0.362286810 0.424277200 0.464337760
0.618211400 0.572822800 0.459198030
0.655326670 0.723360310 0.462089930
0.648552690 0.420227490 0.455600790
0.583593640 0.318868260 0.385123750
0.578504460 0.364609740 0.580124890
0.269006070 0.525198900 0.165903460
0.296464800 0.512327740 0.334651330
0.180287230 0.563390690 0.130294120
0.120508550 0.598786750 0.251783770
0.615969900 0.581049980 0.349534570
0.638009830 0.498108070 0.483532410
0.651272740 0.712456650 0.351607480
0.702891330 0.764856540 0.477739620
0.382690940 0.478522590 0.381633290
0.333108200 0.462040760 0.549717280
0.459147520 0.556642030 0.346948370
0.603173820 0.368064410 0.473645350
0.613659200 0.383421570 0.667106050
0.618598830 0.256133310 0.347789740
0.190882070 0.500616480 0.364068750
0.210373410 0.580063480 0.329717000
0.243509470 0.545441820 0.135197460
0.249295800 0.375941630 0.322707240
0.286180960 0.379930590 0.230098030
0.227671500 0.381920820 0.212138030
0.097741790 0.464213430 0.156863370
0.108705870 0.440285560 0.269115400
0.146634020 0.418127910 0.183313080
0.161804390 0.586629620 0.087202490
0.092107250 0.586370310 0.277712730
0.364337460 0.561446850 0.249998570
0.346750880 0.600246520 0.400961780
0.461081940 0.424383850 0.393241730
0.439184500 0.459585020 0.243918770
0.330826240 0.375146560 0.423980770
0.401758230 0.390017100 0.503555410
0.301484780 0.478489800 0.538693360
0.349084210 0.492502900 0.593673650
0.481963520 0.571564200 0.300853560
0.464980200 0.578834450 0.406894370
0.653592890 0.638238890 0.580111970
0.691760490 0.618011740 0.494494580
0.628224320 0.623419910 0.327613920
0.561145950 0.569030610 0.580432700
0.538983090 0.541949570 0.476509910
0.546596810 0.628847490 0.497352330
0.606973900 0.824224730 0.477489610
0.609815320 0.779305150 0.579788020
0.575642270 0.749642210 0.491745480
0.659129490 0.749948940 0.313675930
0.703261170 0.799773350 0.522528450
0.660051850 0.415146600 0.358852860
0.687714830 0.399773550 0.510394380
0.541809940 0.286878840 0.417965680
0.575438610 0.361672010 0.305499360
0.541245510 0.413903760 0.586343540
0.561362690 0.295150280 0.591749310
0.620244040 0.432037010 0.681887350
0.640712390 0.354384670 0.680207560
0.643181980 0.267163950 0.303428130
0.628114140 0.218258690 0.388892260
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)
0.20255374 0.52920123 0.30561550
0.25445497 0.39894285 0.25686557
0.12425706 0.45797982 0.20692117
0.65768334 0.63672755 0.50702031
0.56106456 0.57891054 0.50826335
0.60772206 0.77379280 0.50684457
0.25644069 0.49212024 0.26375817
0.15583573 0.53765212 0.22467174
0.34792237 0.54135928 0.33987287
0.43711853 0.47692991 0.34074400
0.36228681 0.42427720 0.46433776
0.61821140 0.57282280 0.45919803
0.65532667 0.72336031 0.46208993
0.64855269 0.42022749 0.45560079
0.58359364 0.31886826 0.38512375
0.57850446 0.36460974 0.58012489
0.26900607 0.52519890 0.16590346
0.29646480 0.51232774 0.33465133
0.18028723 0.56339069 0.13029412
0.12050855 0.59878675 0.25178377
0.61596990 0.58104998 0.34953457
0.63800983 0.49810807 0.48353241
0.65127274 0.71245665 0.35160748
0.70289133 0.76485654 0.47773962
0.38269094 0.47852259 0.38163329
0.33310820 0.46204076 0.54971728
0.45914752 0.55664203 0.34694837
0.60317382 0.36806441 0.47364535
0.61365920 0.38342157 0.66710605
0.61859883 0.25613331 0.34778974
0.19088207 0.50061648 0.36406875
0.21037341 0.58006348 0.32971700
0.24350947 0.54544182 0.13519746
0.24929580 0.37594163 0.32270724
0.28618096 0.37993059 0.23009803
0.22767150 0.38192082 0.21213803
0.09774179 0.46421343 0.15686337
0.10870587 0.44028556 0.26911540
0.14663402 0.41812791 0.18331308
0.16180439 0.58662962 0.08720249
0.09210725 0.58637031 0.27771273
0.36433746 0.56144685 0.24999857
0.34675088 0.60024652 0.40096178
0.46108194 0.42438385 0.39324173
0.43918450 0.45958502 0.24391877
0.33082624 0.37514656 0.42398077
0.40175823 0.39001710 0.50355541
0.30148478 0.47848980 0.53869336
0.34908421 0.49250290 0.59367365
0.48196352 0.57156420 0.30085356
0.46498020 0.57883445 0.40689437
0.65359289 0.63823889 0.58011197
0.69176049 0.61801174 0.49449458
0.62822432 0.62341991 0.32761392
0.56114595 0.56903061 0.58043270
0.53898309 0.54194957 0.47650991
0.54659681 0.62884749 0.49735233
0.60697390 0.82422473 0.47748961
0.60981532 0.77930515 0.57978802
0.57564227 0.74964221 0.49174548
0.65912949 0.74994894 0.31367593
0.70326117 0.79977335 0.52252845
0.66005185 0.41514660 0.35885286
0.68771483 0.39977355 0.51039438
0.54180994 0.28687884 0.41796568
0.57543861 0.36167201 0.30549936
0.54124551 0.41390376 0.58634354
0.56136269 0.29515028 0.59174931
0.62024404 0.43203701 0.68188735
0.64071239 0.35438467 0.68020756
0.64318198 0.26716395 0.30342813
0.62811414 0.21825869 0.38889226
position of ions in cartesian coordinates (Angst):
6.07661220 10.58402460 4.58423250
7.63364910 7.97885700 3.85298355
3.72771180 9.15959640 3.10381755
19.73050020 12.73455100 7.60530465
16.83193680 11.57821080 7.62395025
18.23166180 15.47585600 7.60266855
7.69322070 9.84240480 3.95637255
4.67507190 10.75304240 3.37007610
10.43767110 10.82718560 5.09809305
13.11355590 9.53859820 5.11116000
10.86860430 8.48554400 6.96506640
18.54634200 11.45645600 6.88797045
19.65980010 14.46720620 6.93134895
19.45658070 8.40454980 6.83401185
17.50780920 6.37736520 5.77685625
17.35513380 7.29219480 8.70187335
8.07018210 10.50397800 2.48855190
8.89394400 10.24655480 5.01976995
5.40861690 11.26781380 1.95441180
3.61525650 11.97573500 3.77675655
18.47909700 11.62099960 5.24301855
19.14029490 9.96216140 7.25298615
19.53818220 14.24913300 5.27411220
21.08673990 15.29713080 7.16609430
11.48072820 9.57045180 5.72449935
9.99324600 9.24081520 8.24575920
13.77442560 11.13284060 5.20422555
18.09521460 7.36128820 7.10468025
18.40977600 7.66843140 10.00659075
18.55796490 5.12266620 5.21684610
5.72646210 10.01232960 5.46103125
6.31120230 11.60126960 4.94575500
7.30528410 10.90883640 2.02796190
7.47887400 7.51883260 4.84060860
8.58542880 7.59861180 3.45147045
6.83014500 7.63841640 3.18207045
2.93225370 9.28426860 2.35295055
3.26117610 8.80571120 4.03673100
4.39902060 8.36255820 2.74969620
4.85413170 11.73259240 1.30803735
2.76321750 11.72740620 4.16569095
10.93012380 11.22893700 3.74997855
10.40252640 12.00493040 6.01442670
13.83245820 8.48767700 5.89862595
13.17553500 9.19170040 3.65878155
9.92478720 7.50293120 6.35971155
12.05274690 7.80034200 7.55333115
9.04454340 9.56979600 8.08040040
10.47252630 9.85005800 8.90510475
14.45890560 11.43128400 4.51280340
13.94940600 11.57668900 6.10341555
19.60778670 12.76477780 8.70167955
20.75281470 12.36023480 7.41741870
18.84672960 12.46839820 4.91420880
16.83437850 11.38061220 8.70649050
16.16949270 10.83899140 7.14764865
16.39790430 12.57694980 7.46028495
18.20921700 16.48449460 7.16234415
18.29445960 15.58610300 8.69682030
17.26926810 14.99284420 7.37618220
19.77388470 14.99897880 4.70513895
21.09783510 15.99546700 7.83792675
19.80155550 8.30293200 5.38279290
20.63144490 7.99547100 7.65591570
16.25429820 5.73757680 6.26948520
17.26315830 7.23344020 4.58249040
16.23736530 8.27807520 8.79515310
16.84088070 5.90300560 8.87623965
18.60732120 8.64074020 10.22831025
19.22137170 7.08769340 10.20311340
19.29545940 5.34327900 4.55142195
18.84342420 4.36517380 5.83338390
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2378
Maximum index for augmentation-charges 1421 (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) : 0.1447182E+04 (-0.4419270E+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 = 13798.72151017
-Hartree energ DENC = -19317.51955269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71481090
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02354431
eigenvalues EBANDS = -1103.60858396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.18168090 eV
energy without entropy = 1447.15813660 energy(sigma->0) = 1447.17383280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223072E+04 (-0.1145948E+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 = 13798.72151017
-Hartree energ DENC = -19317.51955269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71481090
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03555823
eigenvalues EBANDS = -2326.69302831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.10925049 eV
energy without entropy = 224.07369225 energy(sigma->0) = 224.09739774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871905E+03 (-0.5837528E+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 = 13798.72151017
-Hartree energ DENC = -19317.51955269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71481090
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03405625
eigenvalues EBANDS = -2913.88199694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08122013 eV
energy without entropy = -363.11527638 energy(sigma->0) = -363.09257221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042754E+02 (-0.7015253E+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 = 13798.72151017
-Hartree energ DENC = -19317.51955269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71481090
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03923592
eigenvalues EBANDS = -2984.31471377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50875729 eV
energy without entropy = -433.54799321 energy(sigma->0) = -433.52183593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572423E+01 (-0.1569926E+01)
number of electron 184.0000060 magnetization
augmentation part 8.2863679 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -19317.51955269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71481090
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940136
eigenvalues EBANDS = -2985.88730257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08118065 eV
energy without entropy = -435.12058201 energy(sigma->0) = -435.09431444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597952E+02 (-0.1480735E+02)
number of electron 184.0000045 magnetization
augmentation part 6.3922605 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -19746.28772524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.02883309
PAW double counting = 10120.31263233 -9974.82053080
entropy T*S EENTRO = 0.04867679
eigenvalues EBANDS = -2531.34676559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10166366 eV
energy without entropy = -389.15034045 energy(sigma->0) = -389.11788926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470490E+01 (-0.1359745E+01)
number of electron 184.0000042 magnetization
augmentation part 6.0996009 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -19889.07918948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24598737
PAW double counting = 15010.85805693 -14866.08557238
entropy T*S EENTRO = 0.02755013
eigenvalues EBANDS = -2392.56122239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.63117407 eV
energy without entropy = -385.65872420 energy(sigma->0) = -385.64035744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478408E+01 (-0.2127045E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1960183 magnetization
Broyden mixing:
rms(total) = 0.43346E+00 rms(broyden)= 0.43339E+00
rms(prec ) = 0.45306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
2.2738 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -19962.17010321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23285037
PAW double counting = 17224.21615912 -17079.65325456
entropy T*S EENTRO = 0.03965202
eigenvalues EBANDS = -2321.78128531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15276581 eV
energy without entropy = -384.19241782 energy(sigma->0) = -384.16598315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5412571E+00 (-0.1762976E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1677981 magnetization
Broyden mixing:
rms(total) = 0.13747E+00 rms(broyden)= 0.13731E+00
rms(prec ) = 0.15589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
2.2898 1.0819 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20045.01003622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44313355
PAW double counting = 18911.80125114 -18767.54758972
entropy T*S EENTRO = 0.02275586
eigenvalues EBANDS = -2242.28423904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61150867 eV
energy without entropy = -383.63426453 energy(sigma->0) = -383.61909396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7268310E-01 (-0.2581392E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1599218 magnetization
Broyden mixing:
rms(total) = 0.10290E+00 rms(broyden)= 0.10273E+00
rms(prec ) = 0.11975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
2.3081 1.0890 1.0351 0.7763 0.7763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20061.13536525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86063266
PAW double counting = 18971.09665585 -18826.81243983
entropy T*S EENTRO = 0.03456465
eigenvalues EBANDS = -2226.54608942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53882557 eV
energy without entropy = -383.57339022 energy(sigma->0) = -383.55034712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1905722E-01 (-0.2878159E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1551450 magnetization
Broyden mixing:
rms(total) = 0.99276E-01 rms(broyden)= 0.99089E-01
rms(prec ) = 0.11673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
2.2447 1.3288 1.0954 1.0954 0.9082 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20070.52607029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07534838
PAW double counting = 18994.69737575 -18850.38784392
entropy T*S EENTRO = 0.03910462
eigenvalues EBANDS = -2217.38089866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51976835 eV
energy without entropy = -383.55887297 energy(sigma->0) = -383.53280323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2575893E-01 (-0.2376941E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1589984 magnetization
Broyden mixing:
rms(total) = 0.93451E-01 rms(broyden)= 0.93178E-01
rms(prec ) = 0.10695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
2.1054 1.8209 1.0613 1.0613 0.7338 0.7338 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20084.80549692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29395580
PAW double counting = 18976.27159431 -18831.90530847
entropy T*S EENTRO = 0.04536349
eigenvalues EBANDS = -2203.35733339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49400942 eV
energy without entropy = -383.53937292 energy(sigma->0) = -383.50913059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1727767E-01 (-0.1789932E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1540293 magnetization
Broyden mixing:
rms(total) = 0.66386E-01 rms(broyden)= 0.66090E-01
rms(prec ) = 0.79132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
2.1279 2.1279 1.0940 1.0940 0.7582 0.7582 0.4364 0.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20094.20944073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47076862
PAW double counting = 18969.50455998 -18825.11710843
entropy T*S EENTRO = 0.04545776
eigenvalues EBANDS = -2194.13418473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47673175 eV
energy without entropy = -383.52218951 energy(sigma->0) = -383.49188434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1188325E-01 (-0.1957582E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1523766 magnetization
Broyden mixing:
rms(total) = 0.32263E-01 rms(broyden)= 0.32080E-01
rms(prec ) = 0.43319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.6279 2.6279 1.0962 1.0962 0.9035 0.9035 0.8562 0.4013 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20106.36037036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67405010
PAW double counting = 18963.36216400 -18818.94749952
entropy T*S EENTRO = 0.04356776
eigenvalues EBANDS = -2182.19997623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46484849 eV
energy without entropy = -383.50841625 energy(sigma->0) = -383.47937108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2668136E-02 (-0.1375860E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1501742 magnetization
Broyden mixing:
rms(total) = 0.18955E-01 rms(broyden)= 0.18911E-01
rms(prec ) = 0.26448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
2.9318 2.6048 1.1399 1.1399 1.0770 0.9194 0.9194 0.5999 0.4131 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20125.41690507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95199387
PAW double counting = 18938.28109330 -18793.82848070
entropy T*S EENTRO = 0.04475025
eigenvalues EBANDS = -2163.45784776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46218036 eV
energy without entropy = -383.50693061 energy(sigma->0) = -383.47709711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5824324E-02 (-0.6026309E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1486480 magnetization
Broyden mixing:
rms(total) = 0.19428E-01 rms(broyden)= 0.19413E-01
rms(prec ) = 0.24747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
3.4046 2.5471 1.1854 1.1854 1.0004 1.0004 0.9618 0.7536 0.7536 0.4062
0.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20132.81793261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03146886
PAW double counting = 18925.69821888 -18781.23997062
entropy T*S EENTRO = 0.04673097
eigenvalues EBANDS = -2156.14973594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46800468 eV
energy without entropy = -383.51473566 energy(sigma->0) = -383.48358167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8171661E-02 (-0.2841007E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1483428 magnetization
Broyden mixing:
rms(total) = 0.16024E-01 rms(broyden)= 0.15968E-01
rms(prec ) = 0.19808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
3.6964 2.5123 1.2433 1.2433 1.2179 1.0238 1.0238 0.7609 0.7609 0.6201
0.4099 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20140.34499517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08406895
PAW double counting = 18907.40396925 -18762.93666942
entropy T*S EENTRO = 0.04932081
eigenvalues EBANDS = -2148.69508652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47617634 eV
energy without entropy = -383.52549715 energy(sigma->0) = -383.49261661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6654642E-02 (-0.2717049E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1477075 magnetization
Broyden mixing:
rms(total) = 0.12408E-01 rms(broyden)= 0.12385E-01
rms(prec ) = 0.15424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
3.8016 2.5473 1.4798 1.4798 1.0526 1.0526 0.9932 0.9932 0.8498 0.8498
0.6000 0.4091 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20144.82904602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11556733
PAW double counting = 18903.97153964 -18759.50443515
entropy T*S EENTRO = 0.05091114
eigenvalues EBANDS = -2144.25058369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48283099 eV
energy without entropy = -383.53374213 energy(sigma->0) = -383.49980137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.7968934E-02 (-0.4294063E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1478165 magnetization
Broyden mixing:
rms(total) = 0.15756E-01 rms(broyden)= 0.15726E-01
rms(prec ) = 0.17692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
4.0266 2.5125 1.8894 0.9835 0.9835 0.7917 0.7917 1.1196 0.9802 0.9802
0.6892 0.6892 0.4096 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20147.79874239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11932839
PAW double counting = 18905.11283776 -18760.64615263
entropy T*S EENTRO = 0.04947941
eigenvalues EBANDS = -2141.29076623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49079992 eV
energy without entropy = -383.54027933 energy(sigma->0) = -383.50729306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1894587E-02 (-0.1404350E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1479727 magnetization
Broyden mixing:
rms(total) = 0.92096E-02 rms(broyden)= 0.91933E-02
rms(prec ) = 0.10656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
4.4879 2.4971 2.3482 0.9989 0.9989 1.1011 1.1011 1.0997 0.8502 0.8502
0.7899 0.7899 0.4087 0.4087 0.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20149.36692700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13093516
PAW double counting = 18904.72891496 -18760.26171203
entropy T*S EENTRO = 0.05006850
eigenvalues EBANDS = -2139.73718986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49269451 eV
energy without entropy = -383.54276301 energy(sigma->0) = -383.50938401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4560027E-02 (-0.6508026E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1477322 magnetization
Broyden mixing:
rms(total) = 0.99236E-02 rms(broyden)= 0.99097E-02
rms(prec ) = 0.11339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
5.0535 2.6365 2.3758 1.3387 1.2037 1.2037 1.0236 1.0236 0.8382 0.8382
0.8468 0.8468 0.4094 0.4094 0.5977 0.5238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20151.60464552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14180602
PAW double counting = 18905.70875830 -18761.24161831
entropy T*S EENTRO = 0.05026748
eigenvalues EBANDS = -2137.51503826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49725453 eV
energy without entropy = -383.54752201 energy(sigma->0) = -383.51401036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4632622E-02 (-0.5701592E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1477751 magnetization
Broyden mixing:
rms(total) = 0.40924E-02 rms(broyden)= 0.40550E-02
rms(prec ) = 0.49888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
5.8625 2.8303 2.3825 1.3197 1.3197 1.3390 0.8908 0.8908 1.0612 1.0612
0.8702 0.8702 0.4094 0.4094 0.5750 0.5750 0.5571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20153.02413143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14086152
PAW double counting = 18906.67237692 -18762.20427808
entropy T*S EENTRO = 0.04992440
eigenvalues EBANDS = -2136.09985625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50188716 eV
energy without entropy = -383.55181156 energy(sigma->0) = -383.51852862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4106567E-02 (-0.2439829E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1475329 magnetization
Broyden mixing:
rms(total) = 0.57154E-02 rms(broyden)= 0.57100E-02
rms(prec ) = 0.64330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
6.1914 2.8812 2.4267 1.5710 1.1890 1.1890 1.2611 1.2611 0.8203 0.8203
0.9359 0.9359 0.7798 0.7798 0.4094 0.4094 0.5999 0.5237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20154.18424603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14029304
PAW double counting = 18908.09166842 -18763.62316256
entropy T*S EENTRO = 0.04973203
eigenvalues EBANDS = -2134.94349439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50599372 eV
energy without entropy = -383.55572575 energy(sigma->0) = -383.52257107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3062278E-02 (-0.2096309E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1476501 magnetization
Broyden mixing:
rms(total) = 0.29013E-02 rms(broyden)= 0.28811E-02
rms(prec ) = 0.33350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
6.9399 3.2896 2.3855 1.9683 1.3022 1.3022 1.2527 0.8130 0.8130 1.0406
1.0406 0.9073 0.9073 0.6619 0.6619 0.4094 0.4094 0.6407 0.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20154.69083586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13760678
PAW double counting = 18910.31018170 -18765.84096144
entropy T*S EENTRO = 0.04994886
eigenvalues EBANDS = -2134.43821180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50905600 eV
energy without entropy = -383.55900486 energy(sigma->0) = -383.52570562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2052839E-02 (-0.1045336E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1476204 magnetization
Broyden mixing:
rms(total) = 0.24201E-02 rms(broyden)= 0.24179E-02
rms(prec ) = 0.27129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
7.4486 3.3804 2.1793 2.1793 1.4672 1.3116 1.3116 1.1289 0.8494 0.8494
0.8866 0.8866 0.9397 0.8020 0.8020 0.4094 0.4094 0.7528 0.6614 0.5100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20155.10583675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13498555
PAW double counting = 18911.34419170 -18766.87455992
entropy T*S EENTRO = 0.04991881
eigenvalues EBANDS = -2134.02302399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51110884 eV
energy without entropy = -383.56102764 energy(sigma->0) = -383.52774844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1196497E-02 (-0.6894969E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1476079 magnetization
Broyden mixing:
rms(total) = 0.11097E-02 rms(broyden)= 0.11028E-02
rms(prec ) = 0.13096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
7.6168 3.6758 2.2487 2.2487 1.3481 1.3481 1.3282 1.3282 0.8377 0.8377
0.9829 0.9829 0.8142 0.8142 0.8880 0.8020 0.8020 0.4094 0.4094 0.6310
0.5122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20155.24001564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13257899
PAW double counting = 18910.57206982 -18766.10197991
entropy T*S EENTRO = 0.05005910
eigenvalues EBANDS = -2133.88823345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51230534 eV
energy without entropy = -383.56236444 energy(sigma->0) = -383.52899170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8299101E-03 (-0.3554199E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1475425 magnetization
Broyden mixing:
rms(total) = 0.12950E-02 rms(broyden)= 0.12931E-02
rms(prec ) = 0.14408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
7.8074 4.3661 2.3820 2.3820 2.1372 1.3074 1.3074 0.8524 0.8524 1.2201
0.8049 0.8049 0.9680 0.9680 0.9112 0.8513 0.7905 0.7905 0.4094 0.4094
0.6455 0.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20155.29091905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13093778
PAW double counting = 18910.87828022 -18766.40852629
entropy T*S EENTRO = 0.05005195
eigenvalues EBANDS = -2133.83617561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51313525 eV
energy without entropy = -383.56318719 energy(sigma->0) = -383.52981923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6072886E-03 (-0.2797872E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1474865 magnetization
Broyden mixing:
rms(total) = 0.66496E-03 rms(broyden)= 0.66229E-03
rms(prec ) = 0.75311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
8.1382 4.8586 2.5514 2.5514 1.8234 1.3359 1.3359 1.3880 1.1050 1.1050
0.8566 0.8566 0.8445 0.8445 1.0041 0.9452 0.7660 0.7660 0.4094 0.4094
0.7118 0.6583 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20155.33368799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13002774
PAW double counting = 18911.12839124 -18766.65883112
entropy T*S EENTRO = 0.05001073
eigenvalues EBANDS = -2133.79286890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51374253 eV
energy without entropy = -383.56375326 energy(sigma->0) = -383.53041278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2186484E-03 (-0.9871655E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1475104 magnetization
Broyden mixing:
rms(total) = 0.36348E-03 rms(broyden)= 0.36073E-03
rms(prec ) = 0.41853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
8.1945 5.1961 2.6657 2.6657 1.7917 1.7917 1.2811 1.2811 1.1566 1.1566
0.8581 0.8581 1.1804 0.8423 0.8423 0.7816 0.7816 0.8533 0.8533 0.4094
0.4094 0.7631 0.6490 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20155.36170262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12955153
PAW double counting = 18911.01018048 -18766.54056845
entropy T*S EENTRO = 0.04998599
eigenvalues EBANDS = -2133.76462387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51396118 eV
energy without entropy = -383.56394717 energy(sigma->0) = -383.53062318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1239256E-03 (-0.5906307E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1475232 magnetization
Broyden mixing:
rms(total) = 0.32565E-03 rms(broyden)= 0.32471E-03
rms(prec ) = 0.37209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
8.4501 5.3078 2.7825 2.7825 2.0584 2.0584 1.2949 1.2949 1.1196 1.1196
0.8583 0.8583 1.0705 1.0705 0.8371 0.8371 0.8129 0.8129 0.4094 0.4094
0.7644 0.7644 0.7991 0.6446 0.5115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20155.38244443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12948387
PAW double counting = 18910.74200972 -18766.27243994
entropy T*S EENTRO = 0.05003060
eigenvalues EBANDS = -2133.74394068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51408511 eV
energy without entropy = -383.56411571 energy(sigma->0) = -383.53076197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7796103E-04 (-0.3137748E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1475267 magnetization
Broyden mixing:
rms(total) = 0.17657E-03 rms(broyden)= 0.17641E-03
rms(prec ) = 0.20373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6069
8.5464 5.8406 3.2453 2.4718 2.0223 2.0223 1.4224 1.4224 1.1308 1.1308
0.8567 0.8567 1.1782 1.0370 0.8167 0.8167 0.8883 0.8883 0.4094 0.4094
0.7981 0.7981 0.8347 0.7768 0.6464 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20155.40861012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12956656
PAW double counting = 18910.55394005 -18766.08443280
entropy T*S EENTRO = 0.05000937
eigenvalues EBANDS = -2133.71785189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51416307 eV
energy without entropy = -383.56417244 energy(sigma->0) = -383.53083286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3329670E-04 (-0.1524915E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1475239 magnetization
Broyden mixing:
rms(total) = 0.99443E-04 rms(broyden)= 0.99082E-04
rms(prec ) = 0.11730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6391
8.6424 6.1668 3.5615 2.4481 2.4481 1.7470 1.7470 1.2162 1.2162 1.2949
1.2485 1.2485 0.8571 0.8571 0.9949 0.9949 0.8185 0.8185 0.4094 0.4094
0.7843 0.7843 0.8424 0.7711 0.7711 0.6455 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20155.41271304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12962074
PAW double counting = 18910.59715187 -18766.12762367
entropy T*S EENTRO = 0.05000309
eigenvalues EBANDS = -2133.71385112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51419637 eV
energy without entropy = -383.56419946 energy(sigma->0) = -383.53086406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3054521E-04 (-0.1283679E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1475198 magnetization
Broyden mixing:
rms(total) = 0.79625E-04 rms(broyden)= 0.79571E-04
rms(prec ) = 0.89900E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
8.7797 6.4595 3.9344 2.5849 2.3558 2.3558 1.4563 1.4563 1.1719 1.1719
0.8571 0.8571 1.1991 1.1991 1.0873 1.0873 0.8267 0.8267 0.9951 0.4094
0.4094 0.7934 0.7934 0.7776 0.7776 0.7405 0.6457 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20155.42108078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12970577
PAW double counting = 18910.63384188 -18766.16426771
entropy T*S EENTRO = 0.05000781
eigenvalues EBANDS = -2133.70564965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51422691 eV
energy without entropy = -383.56423473 energy(sigma->0) = -383.53089618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9446494E-05 (-0.5840782E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1475198 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.72151017
-Hartree energ DENC = -20155.42300327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12965461
PAW double counting = 18910.63733739 -18766.16777079
entropy T*S EENTRO = 0.05001179
eigenvalues EBANDS = -2133.70368184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51423636 eV
energy without entropy = -383.56424815 energy(sigma->0) = -383.53090695
--------------------------------------------------------------------------------------------------------
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 -57.5921 2 -57.4323 3 -57.9718 4 -57.6491 5 -57.5666
6 -58.0270 7 -93.0759 8 -93.5279 9 -93.0614 10 -92.7962
11 -92.7822 12 -93.1767 13 -93.5774 14 -93.1391 15 -92.8344
16 -92.8003 17 -79.3775 18 -79.7203 19 -80.4368 20 -80.2488
21 -79.4972 22 -79.8099 23 -80.5016 24 -80.2965 25 -71.9842
26 -72.2377 27 -72.2570 28 -71.9487 29 -72.1622 30 -72.3435
31 -41.7080 32 -41.6144 33 -43.4203 34 -41.2277 35 -41.1840
36 -41.2873 37 -41.7681 38 -41.8033 39 -41.7395 40 -44.7598
41 -44.6931 42 -39.7616 43 -39.7320 44 -39.6959 45 -39.7686
46 -39.7306 47 -39.8131 48 -42.9287 49 -42.9475 50 -42.9247
51 -42.9657 52 -41.7652 53 -41.6770 54 -43.5352 55 -41.3693
56 -41.3057 57 -41.4442 58 -41.8221 59 -41.8518 60 -41.7991
61 -44.8233 62 -44.7390 63 -39.9211 64 -39.8512 65 -39.8562
66 -39.8374 67 -39.7483 68 -39.8085 69 -42.9197 70 -42.9242
71 -43.0460 72 -43.0644
E-fermi : -5.1941 XC(G=0): -1.0394 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0641 2.00000
2 -25.0112 2.00000
3 -24.5132 2.00000
4 -24.4553 2.00000
5 -24.1522 2.00000
6 -24.0691 2.00000
7 -23.6430 2.00000
8 -23.5377 2.00000
9 -20.5267 2.00000
10 -20.5114 2.00000
11 -20.3431 2.00000
12 -20.3253 2.00000
13 -19.5581 2.00000
14 -19.5417 2.00000
15 -17.2955 2.00000
16 -17.2335 2.00000
17 -16.7982 2.00000
18 -16.7063 2.00000
19 -16.3907 2.00000
20 -16.2830 2.00000
21 -13.7135 2.00000
22 -13.5977 2.00000
23 -13.3716 2.00000
24 -13.2357 2.00000
25 -12.8119 2.00000
26 -12.7711 2.00000
27 -12.5618 2.00000
28 -12.5165 2.00000
29 -12.2682 2.00000
30 -12.1424 2.00000
31 -11.7060 2.00000
32 -11.6295 2.00000
33 -11.4548 2.00000
34 -11.3635 2.00000
35 -11.3195 2.00000
36 -11.3156 2.00000
37 -10.5639 2.00000
38 -10.5212 2.00000
39 -10.2447 2.00000
40 -10.1809 2.00000
41 -10.0074 2.00000
42 -9.9302 2.00000
43 -9.8534 2.00000
44 -9.7885 2.00000
45 -9.6609 2.00000
46 -9.6302 2.00000
47 -9.5596 2.00000
48 -9.4862 2.00000
49 -9.4581 2.00000
50 -9.3894 2.00000
51 -9.2716 2.00000
52 -9.1699 2.00000
53 -9.1603 2.00000
54 -9.0997 2.00000
55 -9.0857 2.00000
56 -8.9526 2.00000
57 -8.8002 2.00000
58 -8.7262 2.00000
59 -8.6500 2.00000
60 -8.6360 2.00000
61 -8.4756 2.00000
62 -8.4504 2.00000
63 -8.2273 2.00000
64 -8.1981 2.00000
65 -8.1027 2.00000
66 -8.0777 2.00000
67 -7.9323 2.00000
68 -7.9285 2.00000
69 -7.8579 2.00000
70 -7.7969 2.00000
71 -7.5354 2.00000
72 -7.4709 2.00000
73 -7.4310 2.00000
74 -7.3548 2.00000
75 -7.1991 2.00000
76 -7.1029 2.00000
77 -7.0776 2.00000
78 -7.0467 2.00000
79 -6.8770 2.00000
80 -6.8607 2.00000
81 -6.7683 2.00000
82 -6.7355 2.00000
83 -6.7064 2.00000
84 -6.5731 2.00000
85 -6.0998 2.00000
86 -6.0445 2.00000
87 -5.9617 2.00000
88 -5.9011 2.00001
89 -5.4039 2.05893
90 -5.4019 2.05736
91 -5.3517 1.97371
92 -5.3314 1.90999
93 -0.8351 -0.00000
94 -0.7688 -0.00000
95 -0.3736 -0.00000
96 -0.3481 -0.00000
97 -0.2083 -0.00000
98 -0.1109 -0.00000
99 -0.0660 -0.00000
100 -0.0434 -0.00000
101 0.1391 0.00000
102 0.2363 0.00000
103 0.2836 0.00000
104 0.3330 0.00000
105 0.3711 0.00000
106 0.4070 0.00000
107 0.5092 0.00000
108 0.5212 0.00000
109 0.5403 0.00000
110 0.5970 0.00000
111 0.6347 0.00000
112 0.6597 0.00000
113 0.6708 0.00000
114 0.6964 0.00000
115 0.7496 0.00000
116 0.7573 0.00000
117 0.7990 0.00000
118 0.8153 0.00000
119 0.8280 0.00000
120 0.8429 0.00000
121 0.9045 0.00000
122 0.9153 0.00000
123 0.9239 0.00000
124 1.0291 0.00000
125 1.0482 0.00000
126 1.0800 0.00000
127 1.0980 0.00000
128 1.1124 0.00000
129 1.1412 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.203 -0.039 0.015 0.031 -0.007
-3.071 1.328 -0.077 -0.160 0.037 -0.008 -0.017 0.004
0.101 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5063.72613 3576.39514 5158.58736 591.14024 -452.60754 1365.29914
Hartree 7061.95915 5704.21113 7389.24990 492.59546 -379.56833 1322.55077
E(xc) -723.79515 -724.00980 -723.83041 0.27749 -0.29916 -0.11556
Local -14117.65098-11269.46697-14514.81521 -1075.83108 810.45744 -2689.70612
n-local -65.33574 -63.02347 -64.66264 0.04710 -0.26554 -1.21254
augment 10.97690 10.20562 10.07326 -0.35590 1.47007 -0.06051
Kinetic 2746.00465 2741.76827 2721.25361 -7.67993 20.74466 3.31414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3523018 -11.1573377 -11.3813881 0.1933807 -0.0683989 0.0693177
in kB -2.0209334 -1.9862259 -2.0261113 0.0344256 -0.0121763 0.0123399
external PRESSURE = -2.0110902 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
-----------------------------------------------------------------------------------------------
0.932E+02 -.311E+02 -.107E+03 -.921E+02 0.297E+02 0.103E+03 -.118E+01 0.137E+01 0.328E+01 0.169E-03 -.460E-04 0.109E-03
0.522E+02 0.182E+03 0.272E+02 -.519E+02 -.179E+03 -.269E+02 -.310E+00 -.302E+01 -.279E+00 0.219E-03 0.490E-04 0.808E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.166E+01 -.258E+01 -.241E+00 0.111E-03 0.468E-04 0.272E-04
-.123E+03 -.279E+02 -.104E+03 0.120E+03 0.281E+02 0.102E+03 0.268E+01 -.176E+00 0.258E+01 -.807E-04 0.110E-03 -.629E-04
0.881E+02 -.526E+02 -.857E+02 -.853E+02 0.521E+02 0.844E+02 -.286E+01 0.553E+00 0.125E+01 -.359E-03 0.207E-03 -.152E-03
0.563E+02 -.147E+03 -.628E+02 -.541E+02 0.145E+03 0.616E+02 -.221E+01 0.167E+01 0.125E+01 -.111E-03 -.983E-04 0.607E-04
0.784E+02 0.546E+02 -.159E+01 -.806E+02 -.565E+02 0.258E-01 0.219E+01 0.183E+01 0.156E+01 0.210E-03 -.330E-04 0.100E-03
0.112E+03 0.229E+02 -.218E+02 -.112E+03 -.258E+02 0.235E+02 0.146E+00 0.288E+01 -.163E+01 0.828E-04 -.437E-04 0.770E-04
-.316E+02 -.159E+03 0.261E+02 0.333E+02 0.162E+03 -.273E+02 -.163E+01 -.244E+01 0.117E+01 0.631E-03 -.408E-03 0.295E-03
-.610E+02 0.937E+02 0.731E+02 0.627E+02 -.947E+02 -.740E+02 -.161E+01 0.101E+01 0.874E+00 -.516E-03 0.487E-03 0.230E-03
0.901E+01 0.161E+03 -.742E+02 -.919E+01 -.164E+03 0.756E+02 0.191E+00 0.217E+01 -.136E+01 0.111E-03 0.545E-03 -.284E-03
-.237E+02 -.478E+02 -.468E+02 0.220E+02 0.506E+02 0.472E+02 0.173E+01 -.277E+01 -.358E+00 -.163E-03 0.288E-03 -.253E-03
-.368E+02 -.868E+02 -.564E+02 0.348E+02 0.864E+02 0.590E+02 0.204E+01 0.415E+00 -.262E+01 -.854E-04 -.111E-04 -.352E-04
-.201E+03 0.101E+03 0.501E+02 0.203E+03 -.103E+03 -.516E+02 -.198E+01 0.220E+01 0.149E+01 0.276E-03 0.174E-03 -.467E-03
0.599E+02 0.956E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.182E+01 0.336E+00 0.161E+01 -.337E-03 0.158E-04 -.249E-03
0.830E+02 0.107E+03 -.975E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.196E+00 -.197E+01 -.804E-03 -.910E-04 -.707E-03
-.933E+02 -.648E+02 0.260E+03 0.129E+03 0.620E+02 -.270E+03 -.359E+02 0.276E+01 0.104E+02 0.260E-03 -.877E-04 0.133E-03
0.659E+02 -.554E+02 -.103E+03 -.728E+02 0.525E+02 0.121E+03 0.690E+01 0.296E+01 -.176E+02 0.694E-03 -.160E-03 0.257E-03
0.583E+02 -.111E+03 0.243E+03 -.246E+02 0.102E+03 -.241E+03 -.337E+02 0.891E+01 -.158E+01 0.146E-03 -.102E-03 -.185E-04
0.227E+03 -.228E+03 -.520E+02 -.211E+03 0.261E+03 0.436E+02 -.159E+02 -.332E+02 0.844E+01 0.123E-03 -.966E-04 0.161E-03
-.201E+02 0.263E+02 0.288E+03 0.498E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 -.240E-03 0.135E-03 -.235E-03
-.193E+03 0.454E+02 -.832E+02 0.198E+03 -.435E+02 0.980E+02 -.541E+01 -.184E+01 -.148E+02 0.221E-04 0.542E-03 -.560E-03
-.801E+02 -.115E+03 0.249E+03 0.698E+02 0.823E+02 -.254E+03 0.103E+02 0.329E+02 0.562E+01 -.123E-03 -.153E-03 -.155E-03
-.303E+03 -.171E+03 -.280E+02 0.330E+03 0.157E+03 0.455E+01 -.263E+02 0.138E+02 0.235E+02 -.865E-04 -.124E-03 -.112E-04
-.184E+02 0.482E+02 -.607E+01 0.183E+02 -.499E+02 0.645E+01 0.892E-01 0.162E+01 -.391E+00 0.282E-03 0.224E-03 0.147E-03
0.901E+02 0.407E+02 -.200E+03 -.890E+02 -.560E+02 0.203E+03 -.114E+01 0.153E+02 -.313E+01 0.145E-03 0.853E-04 -.274E-03
-.130E+02 -.120E+03 0.600E+02 -.752E+00 0.121E+03 -.646E+02 0.137E+02 -.191E+00 0.463E+01 -.962E-03 -.529E-04 -.140E-03
-.286E+02 0.124E+03 0.366E+00 0.275E+02 -.124E+03 0.560E-01 0.108E+01 0.603E+00 -.423E+00 -.209E-03 0.981E-04 -.806E-03
-.602E+02 0.766E+02 -.208E+03 0.468E+02 -.819E+02 0.214E+03 0.134E+02 0.531E+01 -.612E+01 0.299E-03 0.220E-03 -.392E-03
-.678E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.113E+01 0.586E+01 0.659E-04 -.619E-04 -.787E-04
0.428E+02 0.277E+02 -.718E+02 -.444E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 0.340E-04 -.237E-05 0.401E-04
0.788E+01 -.737E+02 -.427E+02 -.675E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.391E-04 -.783E-05 0.355E-04
0.442E+02 -.466E+02 0.772E+02 -.503E+02 0.499E+02 -.811E+02 0.613E+01 -.337E+01 0.394E+01 0.330E-04 -.931E-05 -.474E-05
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.570E-04 0.104E-04 0.357E-04
-.376E+02 0.597E+02 0.336E+02 0.422E+02 -.616E+02 -.356E+02 -.466E+01 0.189E+01 0.197E+01 0.657E-04 0.794E-05 0.206E-04
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.598E+02 -.443E+02 0.386E+01 0.171E+01 0.327E+01 0.354E-04 -.459E-05 -.545E-05
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.137E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 0.270E-04 0.710E-05 0.136E-05
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.256E-04 0.157E-04 0.147E-04
0.192E+01 0.677E+02 0.277E+02 0.132E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.256E-04 0.159E-04 0.243E-05
0.632E+02 -.604E+02 0.931E+02 -.678E+02 0.644E+02 -.987E+02 0.457E+01 -.403E+01 0.564E+01 0.813E-05 -.186E-05 -.324E-04
0.112E+03 0.402E+00 -.448E+02 -.119E+03 -.229E+01 0.481E+02 0.737E+01 0.188E+01 -.335E+01 0.153E-04 -.857E-05 0.321E-04
-.141E+02 -.343E+02 0.480E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.869E+00 0.286E+01 0.743E-04 -.640E-04 0.106E-03
0.640E+01 -.624E+02 -.269E+02 -.647E+01 0.649E+02 0.288E+02 0.617E-01 -.244E+01 -.189E+01 0.764E-04 -.116E-03 0.259E-05
-.168E+02 0.409E+02 -.855E+01 0.183E+02 -.431E+02 0.101E+02 -.148E+01 0.214E+01 -.159E+01 -.178E-03 0.123E-03 -.513E-04
-.893E+01 0.225E+02 0.551E+02 0.904E+01 -.232E+02 -.580E+02 -.114E+00 0.729E+00 0.298E+01 -.691E-04 0.871E-04 0.143E-03
0.246E+02 0.596E+02 -.142E+01 -.266E+02 -.616E+02 0.170E+00 0.194E+01 0.205E+01 0.125E+01 0.664E-04 0.105E-03 0.575E-05
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 -.724E-04 0.116E-03 -.953E-04
0.849E+02 -.192E+02 -.258E+02 -.916E+02 0.214E+02 0.247E+02 0.674E+01 -.224E+01 0.113E+01 0.142E-03 -.229E-04 -.165E-04
-.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.827E+02 -.337E+01 -.421E+01 -.473E+01 -.401E-04 -.516E-04 -.138E-03
-.451E+02 -.385E+02 0.669E+02 0.499E+02 0.407E+02 -.719E+02 -.477E+01 -.215E+01 0.494E+01 -.291E-03 -.971E-04 0.188E-03
-.565E+01 -.537E+02 -.598E+02 0.681E+01 0.569E+02 0.661E+02 -.116E+01 -.319E+01 -.632E+01 -.163E-03 -.154E-03 -.265E-03
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.545E+00 -.986E-01 -.523E+01 -.263E-04 0.421E-04 0.145E-04
-.926E+02 0.163E+02 -.776E+01 0.975E+02 -.181E+02 0.691E+01 -.489E+01 0.181E+01 0.850E+00 0.135E-05 0.189E-04 -.252E-04
-.347E+02 -.622E+02 0.741E+02 0.377E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.290E+01 -.462E-04 -.307E-04 -.101E-04
0.163E+02 -.339E+01 -.799E+02 -.164E+02 0.240E+01 0.852E+02 0.398E-01 0.989E+00 -.528E+01 -.887E-04 0.750E-04 0.593E-05
0.465E+02 0.254E+02 0.757E+01 -.497E+02 -.290E+02 -.989E+01 0.326E+01 0.364E+01 0.233E+01 -.153E-03 0.349E-04 -.785E-04
0.424E+02 -.632E+02 -.923E+01 -.446E+02 0.680E+02 0.844E+01 0.214E+01 -.481E+01 0.781E+00 -.912E-04 0.292E-04 -.276E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.165E+00 -.493E+01 0.213E+01 -.238E-04 -.603E-04 0.245E-04
0.469E+01 -.349E+02 -.734E+02 -.445E+01 0.355E+02 0.787E+02 -.235E+00 -.556E+00 -.532E+01 -.287E-04 -.193E-04 0.737E-05
0.626E+02 -.139E+02 -.399E+00 -.674E+02 0.116E+02 -.700E+00 0.474E+01 0.232E+01 0.110E+01 -.138E-04 -.160E-04 0.134E-04
-.345E+02 -.887E+02 0.866E+02 0.365E+02 0.950E+02 -.916E+02 -.201E+01 -.629E+01 0.504E+01 -.224E-04 -.428E-04 -.168E-04
-.366E+02 -.899E+02 -.713E+02 0.370E+02 0.959E+02 0.770E+02 -.343E+00 -.603E+01 -.570E+01 -.167E-04 -.401E-04 0.258E-06
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.723E+00 0.158E+00 0.298E+01 0.421E-04 0.390E-04 -.579E-04
-.702E+02 0.255E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.845E+00 -.171E+01 0.118E-03 0.180E-04 -.973E-04
0.384E+02 0.423E+02 -.565E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.981E+00 -.123E-03 -.749E-05 -.491E-04
0.820E+01 0.471E+00 0.514E+02 -.874E+01 0.132E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 -.805E-04 0.495E-04 -.451E-04
0.395E+02 -.356E+01 -.262E+02 -.418E+02 0.556E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 -.230E-03 0.101E-03 -.941E-04
0.195E+02 0.562E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.389E+00 -.138E-03 -.118E-03 -.802E-04
-.272E+02 -.582E+02 -.545E+02 0.286E+02 0.650E+02 0.561E+02 -.133E+01 -.687E+01 -.165E+01 0.885E-04 0.493E-03 0.956E-04
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.610E+02 0.460E+02 -.568E+01 0.413E+01 -.147E+01 0.394E-03 -.253E-03 0.661E-04
-.694E+02 0.113E+02 0.646E+02 0.745E+02 -.981E+01 -.694E+02 -.514E+01 -.153E+01 0.478E+01 0.674E-04 0.150E-04 -.500E-04
-.343E+02 0.828E+02 -.330E+02 0.362E+02 -.883E+02 0.373E+02 -.194E+01 0.540E+01 -.430E+01 0.223E-04 -.635E-04 0.171E-04
-----------------------------------------------------------------------------------------------
0.397E+02 -.588E+02 -.318E+02 -.135E-12 0.199E-12 0.334E-12 -.397E+02 0.588E+02 0.318E+02 -.667E-03 0.187E-02 -.357E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07661 10.58402 4.58423 -0.010048 0.000701 -0.008000
7.63365 7.97886 3.85298 -0.000715 -0.002271 -0.001440
3.72771 9.15960 3.10382 -0.000962 0.001683 0.002246
19.73050 12.73455 7.60530 0.001269 0.005630 0.001409
16.83194 11.57821 7.62395 0.001274 -0.000468 0.000965
18.23166 15.47586 7.60267 0.003843 -0.000038 -0.004817
7.69322 9.84240 3.95637 -0.000328 0.003367 0.003128
4.67507 10.75304 3.37008 -0.004535 0.003176 -0.003802
10.43767 10.82719 5.09809 0.002890 0.013847 -0.002666
13.11356 9.53860 5.11116 0.009200 -0.006191 0.001897
10.86860 8.48554 6.96507 0.002828 -0.000940 -0.005426
18.54634 11.45646 6.88797 -0.005865 0.005105 0.003386
19.65980 14.46721 6.93135 -0.001421 -0.007414 -0.001317
19.45658 8.40455 6.83401 -0.006386 0.000044 0.003699
17.50781 6.37737 5.77686 -0.001727 0.001428 0.001456
17.35513 7.29219 8.70187 0.000517 0.000209 -0.007953
8.07018 10.50398 2.48855 0.001131 -0.010375 -0.001677
8.89394 10.24655 5.01977 0.007543 -0.000464 -0.005014
5.40862 11.26781 1.95441 0.001636 0.000449 0.001475
3.61526 11.97574 3.77676 0.012975 -0.003097 -0.000109
18.47910 11.62100 5.24302 -0.001475 0.000439 0.001248
19.14029 9.96216 7.25299 0.000487 0.005606 0.003757
19.53818 14.24913 5.27411 0.001909 0.004823 0.002421
21.08674 15.29713 7.16609 -0.001665 0.008869 0.002619
11.48073 9.57045 5.72450 0.004467 0.008300 -0.006804
9.99325 9.24082 8.24576 -0.006278 -0.004319 -0.002568
13.77443 11.13284 5.20423 -0.004090 -0.011537 0.015662
18.09521 7.36129 7.10468 -0.001319 -0.002050 -0.001917
18.40978 7.66843 10.00659 0.001120 -0.004503 0.005845
18.55796 5.12267 5.21685 -0.000173 0.008770 -0.006861
5.72646 10.01233 5.46103 0.004669 0.002389 0.001531
6.31120 11.60127 4.94576 0.003992 -0.002643 -0.002741
7.30528 10.90884 2.02796 -0.000755 -0.003895 0.000985
7.47887 7.51883 4.84061 -0.002602 0.000395 -0.004208
8.58543 7.59861 3.45147 -0.004806 -0.005384 0.000607
6.83014 7.63842 3.18207 0.000649 -0.005204 0.002055
2.93225 9.28427 2.35295 0.001592 0.002534 0.001410
3.26118 8.80571 4.03673 -0.002395 0.000628 -0.000258
4.39902 8.36256 2.74970 -0.004369 0.000151 0.001132
4.85413 11.73259 1.30804 -0.004597 0.002562 -0.001617
2.76322 11.72741 4.16569 -0.005153 -0.005097 0.003615
10.93012 11.22894 3.74998 -0.001082 -0.004733 0.013481
10.40253 12.00493 6.01443 -0.002955 -0.011773 -0.007818
13.83246 8.48768 5.89863 -0.004188 0.007111 -0.005908
13.17554 9.19170 3.65878 -0.000707 0.004734 0.009317
9.92479 7.50293 6.35971 -0.000600 -0.001984 -0.001848
12.05275 7.80034 7.55333 0.002114 -0.001992 0.003102
9.04454 9.56980 8.08040 0.002016 -0.003829 -0.000645
10.47253 9.85006 8.90510 -0.003554 0.004025 0.001769
14.45891 11.43128 4.51280 0.005154 0.002387 0.003978
13.94941 11.57669 6.10342 0.004707 -0.006465 -0.018088
19.60779 12.76478 8.70168 0.003235 0.004683 0.000001
20.75281 12.36023 7.41742 0.000073 0.002408 -0.000729
18.84673 12.46840 4.91421 0.001106 -0.004386 0.004414
16.83438 11.38061 8.70649 0.001357 0.001083 0.000163
16.16949 10.83899 7.14765 0.004023 -0.000863 0.002723
16.39790 12.57695 7.46028 0.001745 -0.003319 -0.001545
18.20922 16.48449 7.16234 -0.003458 0.006226 -0.002596
18.29446 15.58610 8.69682 0.002828 0.000756 -0.002067
17.26927 14.99284 7.37618 -0.001780 0.001566 -0.001356
19.77388 14.99898 4.70514 0.003908 -0.002506 -0.000271
21.09784 15.99547 7.83793 -0.000934 0.002547 0.002507
19.80156 8.30293 5.38279 0.003599 0.001621 -0.001275
20.63144 7.99547 7.65592 0.004068 -0.001723 0.004628
16.25430 5.73758 6.26949 0.000781 0.005901 0.000976
17.26316 7.23344 4.58249 0.000469 0.004126 0.000827
16.23737 8.27808 8.79515 -0.004130 -0.005810 0.001306
16.84088 5.90301 8.87624 0.003051 -0.008516 0.000043
18.60732 8.64074 10.22831 -0.001117 0.008099 0.000396
19.22137 7.08769 10.20311 -0.000005 0.000264 0.001520
19.29546 5.34328 4.55142 -0.008528 -0.001771 0.001420
18.84342 4.36517 5.83338 -0.003523 -0.003082 -0.001776
-----------------------------------------------------------------------------------
total drift: -0.001930 -0.024140 -0.002018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5142363581 eV
energy without entropy= -383.5642481464 energy(sigma->0) = -383.53090695
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.959 0.335 1.960
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.963 2.235 0.014 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.148 0.006 0.000 0.154
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 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 679.386
User time (sec): 587.725
System time (sec): 91.661
Elapsed time (sec): 679.914
Maximum memory used (kb): 1305124.
Average memory used (kb): N/A
Minor page faults: 402971
Major page faults: 0
Voluntary context switches: 13240