iterations/neb0_image01_iter31_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 04:38:40
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 35 1.10 36 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- 49 1.02 48 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- 72 1.02 71 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)
0.202555790 0.529209590 0.305586280
0.254449460 0.398918730 0.256876030
0.124253170 0.457985710 0.206924910
0.657683680 0.636758840 0.507025880
0.561057990 0.578904560 0.508290420
0.607719910 0.773801450 0.506823550
0.256434100 0.492097430 0.263751910
0.155844590 0.537643130 0.224660900
0.347933400 0.541390660 0.339855650
0.437136200 0.476915370 0.340764880
0.362293920 0.424262810 0.464341890
0.618210700 0.572837350 0.459228180
0.655337670 0.723376750 0.462066790
0.648558610 0.420229410 0.455635280
0.583583680 0.318887480 0.385145210
0.578506940 0.364590150 0.580092700
0.268989950 0.525142350 0.165839390
0.296482890 0.512293300 0.334604550
0.180275950 0.563375770 0.130261180
0.120508300 0.598764220 0.251860010
0.615974680 0.581033210 0.349566260
0.638039410 0.498139690 0.483576670
0.651335680 0.712443100 0.351595970
0.702871050 0.764912320 0.477711720
0.382708800 0.478539430 0.381646230
0.333107220 0.462024240 0.549730100
0.459177120 0.556612770 0.346909200
0.603170740 0.368081210 0.473668100
0.613644260 0.383432910 0.667134940
0.618576590 0.256133650 0.347805480
0.190882920 0.500630760 0.364049500
0.210385840 0.580071660 0.329676690
0.243514920 0.545441170 0.135173100
0.249286170 0.375913110 0.322706280
0.286169370 0.379903150 0.230117540
0.227664000 0.381916510 0.212147610
0.097738390 0.464235600 0.156862610
0.108693120 0.440305350 0.269120500
0.146616500 0.418118140 0.183318620
0.161798520 0.586634670 0.087219250
0.092126250 0.586344330 0.277719040
0.364345590 0.561455960 0.250038640
0.346743770 0.600220930 0.400940900
0.461072080 0.424362920 0.393214370
0.439181670 0.459583520 0.243943860
0.330838640 0.375150660 0.423956080
0.401766180 0.390008770 0.503539390
0.301467920 0.478465410 0.538661060
0.349058700 0.492503650 0.593645690
0.481961540 0.571548050 0.300898250
0.465010150 0.578846770 0.406925280
0.653606580 0.638260750 0.580110590
0.691765350 0.618061110 0.494471920
0.628228790 0.623419990 0.327609920
0.561119030 0.569047250 0.580467870
0.538982030 0.541939580 0.476554870
0.546583290 0.628824890 0.497360030
0.606966170 0.824254880 0.477478770
0.609821250 0.779320510 0.579779410
0.575629510 0.749663900 0.491758260
0.659152900 0.749955210 0.313655110
0.703252800 0.799804820 0.522557710
0.660056610 0.415158290 0.358875590
0.687726210 0.399767920 0.510432060
0.541806860 0.286918970 0.417962840
0.575434920 0.361690140 0.305491920
0.541223930 0.413853870 0.586361290
0.561381780 0.295106440 0.591736220
0.620229510 0.432041160 0.681856230
0.640718310 0.354386420 0.680228830
0.643163340 0.267171820 0.303374540
0.628083990 0.218256370 0.388829640
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)
0.20255579 0.52920959 0.30558628
0.25444946 0.39891873 0.25687603
0.12425317 0.45798571 0.20692491
0.65768368 0.63675884 0.50702588
0.56105799 0.57890456 0.50829042
0.60771991 0.77380145 0.50682355
0.25643410 0.49209743 0.26375191
0.15584459 0.53764313 0.22466090
0.34793340 0.54139066 0.33985565
0.43713620 0.47691537 0.34076488
0.36229392 0.42426281 0.46434189
0.61821070 0.57283735 0.45922818
0.65533767 0.72337675 0.46206679
0.64855861 0.42022941 0.45563528
0.58358368 0.31888748 0.38514521
0.57850694 0.36459015 0.58009270
0.26898995 0.52514235 0.16583939
0.29648289 0.51229330 0.33460455
0.18027595 0.56337577 0.13026118
0.12050830 0.59876422 0.25186001
0.61597468 0.58103321 0.34956626
0.63803941 0.49813969 0.48357667
0.65133568 0.71244310 0.35159597
0.70287105 0.76491232 0.47771172
0.38270880 0.47853943 0.38164623
0.33310722 0.46202424 0.54973010
0.45917712 0.55661277 0.34690920
0.60317074 0.36808121 0.47366810
0.61364426 0.38343291 0.66713494
0.61857659 0.25613365 0.34780548
0.19088292 0.50063076 0.36404950
0.21038584 0.58007166 0.32967669
0.24351492 0.54544117 0.13517310
0.24928617 0.37591311 0.32270628
0.28616937 0.37990315 0.23011754
0.22766400 0.38191651 0.21214761
0.09773839 0.46423560 0.15686261
0.10869312 0.44030535 0.26912050
0.14661650 0.41811814 0.18331862
0.16179852 0.58663467 0.08721925
0.09212625 0.58634433 0.27771904
0.36434559 0.56145596 0.25003864
0.34674377 0.60022093 0.40094090
0.46107208 0.42436292 0.39321437
0.43918167 0.45958352 0.24394386
0.33083864 0.37515066 0.42395608
0.40176618 0.39000877 0.50353939
0.30146792 0.47846541 0.53866106
0.34905870 0.49250365 0.59364569
0.48196154 0.57154805 0.30089825
0.46501015 0.57884677 0.40692528
0.65360658 0.63826075 0.58011059
0.69176535 0.61806111 0.49447192
0.62822879 0.62341999 0.32760992
0.56111903 0.56904725 0.58046787
0.53898203 0.54193958 0.47655487
0.54658329 0.62882489 0.49736003
0.60696617 0.82425488 0.47747877
0.60982125 0.77932051 0.57977941
0.57562951 0.74966390 0.49175826
0.65915290 0.74995521 0.31365511
0.70325280 0.79980482 0.52255771
0.66005661 0.41515829 0.35887559
0.68772621 0.39976792 0.51043206
0.54180686 0.28691897 0.41796284
0.57543492 0.36169014 0.30549192
0.54122393 0.41385387 0.58636129
0.56138178 0.29510644 0.59173622
0.62022951 0.43204116 0.68185623
0.64071831 0.35438642 0.68022883
0.64316334 0.26717182 0.30337454
0.62808399 0.21825637 0.38882964
position of ions in cartesian coordinates (Angst):
6.07667370 10.58419180 4.58379420
7.63348380 7.97837460 3.85314045
3.72759510 9.15971420 3.10387365
19.73051040 12.73517680 7.60538820
16.83173970 11.57809120 7.62435630
18.23159730 15.47602900 7.60235325
7.69302300 9.84194860 3.95627865
4.67533770 10.75286260 3.36991350
10.43800200 10.82781320 5.09783475
13.11408600 9.53830740 5.11147320
10.86881760 8.48525620 6.96512835
18.54632100 11.45674700 6.88842270
19.66013010 14.46753500 6.93100185
19.45675830 8.40458820 6.83452920
17.50751040 6.37774960 5.77717815
17.35520820 7.29180300 8.70139050
8.06969850 10.50284700 2.48759085
8.89448670 10.24586600 5.01906825
5.40827850 11.26751540 1.95391770
3.61524900 11.97528440 3.77790015
18.47924040 11.62066420 5.24349390
19.14118230 9.96279380 7.25365005
19.54007040 14.24886200 5.27393955
21.08613150 15.29824640 7.16567580
11.48126400 9.57078860 5.72469345
9.99321660 9.24048480 8.24595150
13.77531360 11.13225540 5.20363800
18.09512220 7.36162420 7.10502150
18.40932780 7.66865820 10.00702410
18.55729770 5.12267300 5.21708220
5.72648760 10.01261520 5.46074250
6.31157520 11.60143320 4.94515035
7.30544760 10.90882340 2.02759650
7.47858510 7.51826220 4.84059420
8.58508110 7.59806300 3.45176310
6.82992000 7.63833020 3.18221415
2.93215170 9.28471200 2.35293915
3.26079360 8.80610700 4.03680750
4.39849500 8.36236280 2.74977930
4.85395560 11.73269340 1.30828875
2.76378750 11.72688660 4.16578560
10.93036770 11.22911920 3.75057960
10.40231310 12.00441860 6.01411350
13.83216240 8.48725840 5.89821555
13.17545010 9.19167040 3.65915790
9.92515920 7.50301320 6.35934120
12.05298540 7.80017540 7.55309085
9.04403760 9.56930820 8.07991590
10.47176100 9.85007300 8.90468535
14.45884620 11.43096100 4.51347375
13.95030450 11.57693540 6.10387920
19.60819740 12.76521500 8.70165885
20.75296050 12.36122220 7.41707880
18.84686370 12.46839980 4.91414880
16.83357090 11.38094500 8.70701805
16.16946090 10.83879160 7.14832305
16.39749870 12.57649780 7.46040045
18.20898510 16.48509760 7.16218155
18.29463750 15.58641020 8.69669115
17.26888530 14.99327800 7.37637390
19.77458700 14.99910420 4.70482665
21.09758400 15.99609640 7.83836565
19.80169830 8.30316580 5.38313385
20.63178630 7.99535840 7.65648090
16.25420580 5.73837940 6.26944260
17.26304760 7.23380280 4.58237880
16.23671790 8.27707740 8.79541935
16.84145340 5.90212880 8.87604330
18.60688530 8.64082320 10.22784345
19.22154930 7.08772840 10.20343245
19.29490020 5.34343640 4.55061810
18.84251970 4.36512740 5.83244460
--------------------------------------------------------------------------------------------------------
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 1420 (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 (-0.4419267E+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 = 13798.02158893
-Hartree energ DENC = -19316.82252188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71388868
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02351214
eigenvalues EBANDS = -1103.60455443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.18186562 eV
energy without entropy = 1447.15835348 energy(sigma->0) = 1447.17402824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223069E+04 (-0.1145951E+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 = 13798.02158893
-Hartree energ DENC = -19316.82252188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71388868
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03559233
eigenvalues EBANDS = -2326.68538537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.11311487 eV
energy without entropy = 224.07752254 energy(sigma->0) = 224.10125076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871954E+03 (-0.5837565E+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 = 13798.02158893
-Hartree energ DENC = -19316.82252188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71388868
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03394527
eigenvalues EBANDS = -2913.87913403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08228084 eV
energy without entropy = -363.11622612 energy(sigma->0) = -363.09359594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042759E+02 (-0.7015240E+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 = 13798.02158893
-Hartree energ DENC = -19316.82252188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71388868
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03919468
eigenvalues EBANDS = -2984.31197646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50987387 eV
energy without entropy = -433.54906855 energy(sigma->0) = -433.52293877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572639E+01 (-0.1570141E+01)
number of electron 184.0000060 magnetization
augmentation part 8.2865113 magnetization
Broyden mixing:
rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+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 = 13798.02158893
-Hartree energ DENC = -19316.82252188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71388868
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938667
eigenvalues EBANDS = -2985.88480774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08251316 eV
energy without entropy = -435.12189983 energy(sigma->0) = -435.09564205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598114E+02 (-0.1480816E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3923193 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21182E+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 = 13798.02158893
-Hartree energ DENC = -19745.60608762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.02924848
PAW double counting = 10119.93927685 -9974.44737227
entropy T*S EENTRO = 0.04837900
eigenvalues EBANDS = -2531.32811591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10137695 eV
energy without entropy = -389.14975595 energy(sigma->0) = -389.11750328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471542E+01 (-0.1355532E+01)
number of electron 184.0000041 magnetization
augmentation part 6.0997115 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -19888.38345059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24678778
PAW double counting = 15010.07670238 -14865.30448577
entropy T*S EENTRO = 0.02774033
eigenvalues EBANDS = -2392.55642336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62983470 eV
energy without entropy = -385.65757503 energy(sigma->0) = -385.63908148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478177E+01 (-0.2108563E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1962839 magnetization
Broyden mixing:
rms(total) = 0.43286E+00 rms(broyden)= 0.43278E+00
rms(prec ) = 0.45246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.2742 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -19961.51184820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23631784
PAW double counting = 17224.44489688 -17079.88253463
entropy T*S EENTRO = 0.04029436
eigenvalues EBANDS = -2321.74207805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15165727 eV
energy without entropy = -384.19195163 energy(sigma->0) = -384.16508872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5415503E+00 (-0.1743338E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1677036 magnetization
Broyden mixing:
rms(total) = 0.13835E+00 rms(broyden)= 0.13818E+00
rms(prec ) = 0.15694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
2.2895 1.0809 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20044.35214746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44637371
PAW double counting = 18910.18503963 -18765.93190890
entropy T*S EENTRO = 0.02416603
eigenvalues EBANDS = -2242.24492453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61010698 eV
energy without entropy = -383.63427302 energy(sigma->0) = -383.61816233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6840674E-01 (-0.3092685E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1600195 magnetization
Broyden mixing:
rms(total) = 0.10543E+00 rms(broyden)= 0.10524E+00
rms(prec ) = 0.12234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
2.3096 1.0811 1.0399 0.7553 0.7553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20060.39094358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85985494
PAW double counting = 18968.44621909 -18824.16238213
entropy T*S EENTRO = 0.03373172
eigenvalues EBANDS = -2226.59147481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54170024 eV
energy without entropy = -383.57543196 energy(sigma->0) = -383.55294415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2267214E-01 (-0.2722944E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1553052 magnetization
Broyden mixing:
rms(total) = 0.99594E-01 rms(broyden)= 0.99394E-01
rms(prec ) = 0.11711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.2482 1.3250 1.0912 1.0912 0.9093 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20069.44284519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07033373
PAW double counting = 18993.33095112 -18849.02349518
entropy T*S EENTRO = 0.03962931
eigenvalues EBANDS = -2217.75689641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51902811 eV
energy without entropy = -383.55865742 energy(sigma->0) = -383.53223788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2617444E-01 (-0.2327737E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1589486 magnetization
Broyden mixing:
rms(total) = 0.89157E-01 rms(broyden)= 0.88888E-01
rms(prec ) = 0.10262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.0903 1.8482 1.0620 1.0620 0.7427 0.7427 0.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20084.00253468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29432360
PAW double counting = 18975.76816652 -18831.40286125
entropy T*S EENTRO = 0.04538360
eigenvalues EBANDS = -2203.45862598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49285366 eV
energy without entropy = -383.53823726 energy(sigma->0) = -383.50798153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1543748E-01 (-0.1733178E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1540033 magnetization
Broyden mixing:
rms(total) = 0.69674E-01 rms(broyden)= 0.69395E-01
rms(prec ) = 0.82530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
2.1375 2.1375 1.0977 1.0977 0.7504 0.7504 0.4435 0.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20093.91802904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47876098
PAW double counting = 18967.57190403 -18823.18358997
entropy T*S EENTRO = 0.04577518
eigenvalues EBANDS = -2193.73553190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47741618 eV
energy without entropy = -383.52319136 energy(sigma->0) = -383.49267457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1266681E-01 (-0.2420624E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1524377 magnetization
Broyden mixing:
rms(total) = 0.34911E-01 rms(broyden)= 0.34701E-01
rms(prec ) = 0.45482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
2.6115 2.6115 1.1016 1.1016 0.9063 0.9063 0.8635 0.3949 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20106.11116707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68226499
PAW double counting = 18961.47328065 -18817.05773836
entropy T*S EENTRO = 0.04375729
eigenvalues EBANDS = -2181.75844139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46474937 eV
energy without entropy = -383.50850666 energy(sigma->0) = -383.47933513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2459764E-02 (-0.1290891E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1501709 magnetization
Broyden mixing:
rms(total) = 0.21335E-01 rms(broyden)= 0.21270E-01
rms(prec ) = 0.28648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
2.9852 2.5892 1.1408 1.1408 1.0968 0.9293 0.9293 0.6021 0.4102 0.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20124.34530578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94747609
PAW double counting = 18938.13641354 -18793.68464943
entropy T*S EENTRO = 0.04497924
eigenvalues EBANDS = -2163.82449779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46228960 eV
energy without entropy = -383.50726885 energy(sigma->0) = -383.47728269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6117225E-02 (-0.6730498E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1487640 magnetization
Broyden mixing:
rms(total) = 0.19775E-01 rms(broyden)= 0.19751E-01
rms(prec ) = 0.25004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
3.4421 2.5396 1.2085 1.2085 0.9894 0.9894 0.9267 0.7870 0.7870 0.4023
0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20132.77727849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03878062
PAW double counting = 18922.69159408 -18778.23282450
entropy T*S EENTRO = 0.04710372
eigenvalues EBANDS = -2155.49907678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46840683 eV
energy without entropy = -383.51551055 energy(sigma->0) = -383.48410807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7856991E-02 (-0.2887086E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1482964 magnetization
Broyden mixing:
rms(total) = 0.16758E-01 rms(broyden)= 0.16697E-01
rms(prec ) = 0.20502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
3.6753 2.5198 1.2881 1.2881 1.0167 1.0167 1.1217 0.7691 0.7691 0.6024
0.4069 0.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20139.81231110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08768947
PAW double counting = 18906.19267519 -18761.72649638
entropy T*S EENTRO = 0.04961651
eigenvalues EBANDS = -2148.53073203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47626382 eV
energy without entropy = -383.52588033 energy(sigma->0) = -383.49280266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6891943E-02 (-0.2839472E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1477012 magnetization
Broyden mixing:
rms(total) = 0.13366E-01 rms(broyden)= 0.13343E-01
rms(prec ) = 0.16265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
3.7964 2.5441 1.5396 1.5396 1.1177 1.1177 0.9971 0.9971 0.8444 0.8444
0.6059 0.4056 0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20144.17197612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11562782
PAW double counting = 18902.51759253 -18758.05159249
entropy T*S EENTRO = 0.05091977
eigenvalues EBANDS = -2144.20702179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48315576 eV
energy without entropy = -383.53407553 energy(sigma->0) = -383.50012902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.9186728E-02 (-0.5185540E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1479152 magnetization
Broyden mixing:
rms(total) = 0.19327E-01 rms(broyden)= 0.19274E-01
rms(prec ) = 0.21186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
4.0301 2.5091 1.8306 1.0048 1.0048 1.1039 1.1039 0.7230 0.7230 0.8581
0.8581 0.6402 0.4059 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20147.59317533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12127482
PAW double counting = 18904.95372825 -18760.48750838
entropy T*S EENTRO = 0.04902570
eigenvalues EBANDS = -2140.79898207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49234249 eV
energy without entropy = -383.54136819 energy(sigma->0) = -383.50868439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3267219E-03 (-0.2253422E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1481350 magnetization
Broyden mixing:
rms(total) = 0.92285E-02 rms(broyden)= 0.91919E-02
rms(prec ) = 0.10786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
4.4933 2.5570 2.2675 0.9895 0.9895 1.1161 1.1161 1.0664 0.8355 0.8355
0.7809 0.7809 0.4050 0.4050 0.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20148.50588959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13211201
PAW double counting = 18902.90885886 -18758.44201153
entropy T*S EENTRO = 0.05018005
eigenvalues EBANDS = -2139.89856009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49201577 eV
energy without entropy = -383.54219582 energy(sigma->0) = -383.50874245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5261486E-02 (-0.6396286E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1478061 magnetization
Broyden mixing:
rms(total) = 0.10924E-01 rms(broyden)= 0.10916E-01
rms(prec ) = 0.12357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
5.1478 2.6522 2.4089 1.3444 1.2310 1.2310 1.0087 1.0087 0.7734 0.7734
0.8905 0.8905 0.6013 0.4060 0.4060 0.4779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20150.94591606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14257217
PAW double counting = 18903.91496666 -18759.44828340
entropy T*S EENTRO = 0.05022448
eigenvalues EBANDS = -2137.47413562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49727726 eV
energy without entropy = -383.54750174 energy(sigma->0) = -383.51401875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5090298E-02 (-0.5968633E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1478272 magnetization
Broyden mixing:
rms(total) = 0.47808E-02 rms(broyden)= 0.47480E-02
rms(prec ) = 0.55248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
5.8924 2.8436 2.4023 1.4022 1.3154 1.3154 1.0664 1.0664 0.8349 0.8349
0.8792 0.8792 0.6070 0.6070 0.4060 0.4060 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20152.54705025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14282881
PAW double counting = 18906.02398345 -18761.55644436
entropy T*S EENTRO = 0.04977031
eigenvalues EBANDS = -2135.87875004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50236755 eV
energy without entropy = -383.55213786 energy(sigma->0) = -383.51895766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3954086E-02 (-0.2136565E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1475949 magnetization
Broyden mixing:
rms(total) = 0.54248E-02 rms(broyden)= 0.54210E-02
rms(prec ) = 0.60525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
6.3788 2.8990 2.4217 1.2949 1.2949 1.5035 1.2890 1.2890 0.9322 0.9322
0.7619 0.7619 0.8625 0.7197 0.6575 0.4060 0.4060 0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20153.57030557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14147432
PAW double counting = 18907.47288590 -18763.00487266
entropy T*S EENTRO = 0.04967885
eigenvalues EBANDS = -2134.85847701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50632164 eV
energy without entropy = -383.55600049 energy(sigma->0) = -383.52288126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3073381E-02 (-0.1438896E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1476676 magnetization
Broyden mixing:
rms(total) = 0.26887E-02 rms(broyden)= 0.26792E-02
rms(prec ) = 0.30889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
7.0663 3.3317 2.2311 2.2311 1.3721 1.3721 1.1391 1.1391 0.7678 0.7678
0.9103 0.9103 0.9937 0.7232 0.7232 0.6764 0.4060 0.4060 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20154.11558928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13854017
PAW double counting = 18909.07702845 -18764.60799219
entropy T*S EENTRO = 0.04989289
eigenvalues EBANDS = -2134.31456958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50939502 eV
energy without entropy = -383.55928791 energy(sigma->0) = -383.52602598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2058861E-02 (-0.1148135E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1477183 magnetization
Broyden mixing:
rms(total) = 0.17275E-02 rms(broyden)= 0.17198E-02
rms(prec ) = 0.19885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
7.5323 3.4886 2.3582 2.3582 1.3805 1.3805 1.1418 1.1418 0.9808 0.9808
0.7705 0.7705 0.8689 0.8689 0.8882 0.6714 0.6714 0.4060 0.4060 0.4911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20154.44022182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13456029
PAW double counting = 18909.60114247 -18765.13160519
entropy T*S EENTRO = 0.04995473
eigenvalues EBANDS = -2133.98857888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51145388 eV
energy without entropy = -383.56140861 energy(sigma->0) = -383.52810546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9793148E-03 (-0.4728971E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1476504 magnetization
Broyden mixing:
rms(total) = 0.14081E-02 rms(broyden)= 0.14047E-02
rms(prec ) = 0.15833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
7.6237 3.8580 2.3847 2.3847 1.3729 1.3729 1.2660 1.2660 1.0425 1.0425
1.0726 0.7722 0.7722 0.8380 0.8380 0.7294 0.7294 0.6705 0.4060 0.4060
0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20154.54794994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13303146
PAW double counting = 18909.27373804 -18764.80410393
entropy T*S EENTRO = 0.05007378
eigenvalues EBANDS = -2133.88051713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51243320 eV
energy without entropy = -383.56250698 energy(sigma->0) = -383.52912446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8233056E-03 (-0.3174329E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1475845 magnetization
Broyden mixing:
rms(total) = 0.13241E-02 rms(broyden)= 0.13231E-02
rms(prec ) = 0.14612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
7.8822 4.2639 2.3712 2.3290 2.3290 1.3605 1.3605 0.7804 0.7804 1.0728
1.0728 0.9570 0.9570 0.8663 0.8663 0.9232 0.7296 0.7296 0.7050 0.4060
0.4060 0.4915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20154.60201887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13165053
PAW double counting = 18909.57693538 -18765.10760422
entropy T*S EENTRO = 0.05005825
eigenvalues EBANDS = -2133.82557211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51325650 eV
energy without entropy = -383.56331475 energy(sigma->0) = -383.52994258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4378462E-03 (-0.2326446E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1475492 magnetization
Broyden mixing:
rms(total) = 0.54775E-03 rms(broyden)= 0.54193E-03
rms(prec ) = 0.63345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
8.0503 4.8735 2.5769 2.5769 2.0932 1.4498 1.4498 1.1698 1.1698 1.0542
1.0542 0.7809 0.7809 0.9030 0.9030 0.8893 0.8893 0.7192 0.7192 0.7129
0.4060 0.4060 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20154.65267152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13114961
PAW double counting = 18909.68463973 -18765.21550210
entropy T*S EENTRO = 0.04996549
eigenvalues EBANDS = -2133.77457008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51369435 eV
energy without entropy = -383.56365984 energy(sigma->0) = -383.53034951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2388666E-03 (-0.1295801E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1475923 magnetization
Broyden mixing:
rms(total) = 0.49272E-03 rms(broyden)= 0.49127E-03
rms(prec ) = 0.54561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
8.3196 5.0648 2.6381 2.6381 1.9122 1.9122 1.3897 1.3897 0.7821 0.7821
1.0371 1.0371 0.9040 0.9040 1.0285 1.0285 0.8537 0.8537 0.4060 0.4060
0.7246 0.7246 0.7175 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20154.67502689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13050527
PAW double counting = 18909.33119919 -18764.86196138
entropy T*S EENTRO = 0.05000123
eigenvalues EBANDS = -2133.75194516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51393322 eV
energy without entropy = -383.56393445 energy(sigma->0) = -383.53060029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9265206E-04 (-0.2823892E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1475944 magnetization
Broyden mixing:
rms(total) = 0.18925E-03 rms(broyden)= 0.18854E-03
rms(prec ) = 0.22816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6056
8.4364 5.5559 3.0754 2.5952 1.9350 1.9350 1.2782 1.2782 1.1257 1.1257
0.7815 0.7815 1.1278 1.1278 0.8839 0.8839 0.9106 0.9106 0.9059 0.4060
0.4060 0.7317 0.7317 0.7190 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20154.70486577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13058912
PAW double counting = 18909.19307793 -18764.72391211
entropy T*S EENTRO = 0.05000609
eigenvalues EBANDS = -2133.72221566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51402587 eV
energy without entropy = -383.56403196 energy(sigma->0) = -383.53069456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7162122E-04 (-0.2754433E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1475902 magnetization
Broyden mixing:
rms(total) = 0.21460E-03 rms(broyden)= 0.21419E-03
rms(prec ) = 0.24312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
8.6077 5.8976 3.1645 2.3849 2.3849 1.8169 1.8169 1.3300 1.3300 1.2246
1.0654 1.0654 0.7819 0.7819 0.8855 0.8855 1.0042 1.0042 0.4060 0.4060
0.8395 0.8395 0.7209 0.7209 0.7065 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20154.71594467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13061704
PAW double counting = 18909.09307528 -18764.62391318
entropy T*S EENTRO = 0.05001309
eigenvalues EBANDS = -2133.71123956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51409749 eV
energy without entropy = -383.56411058 energy(sigma->0) = -383.53076852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3925350E-04 (-0.1567256E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1475816 magnetization
Broyden mixing:
rms(total) = 0.14583E-03 rms(broyden)= 0.14553E-03
rms(prec ) = 0.16297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
8.7136 6.1817 3.4664 2.5352 2.5352 2.2217 1.4612 1.4612 1.1555 1.1555
0.7819 0.7819 1.1820 1.1539 0.8870 0.8870 0.9796 0.9796 0.9747 0.9747
0.4060 0.4060 0.8538 0.7412 0.7412 0.7397 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20154.72510324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13069096
PAW double counting = 18909.19442791 -18764.72522855
entropy T*S EENTRO = 0.04999912
eigenvalues EBANDS = -2133.70221746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51413674 eV
energy without entropy = -383.56413586 energy(sigma->0) = -383.53080311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2298021E-04 (-0.1004526E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1475842 magnetization
Broyden mixing:
rms(total) = 0.97749E-04 rms(broyden)= 0.97162E-04
rms(prec ) = 0.10822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6711
8.7905 6.4149 3.7783 2.5547 2.4059 2.4059 1.5079 1.5079 1.1818 1.1818
1.2296 1.2296 1.2313 0.7819 0.7819 0.8832 0.8832 0.9324 0.9324 0.9567
0.9567 0.4060 0.4060 0.7304 0.7304 0.7494 0.7494 0.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20154.73117780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13072018
PAW double counting = 18909.20902219 -18764.73980997
entropy T*S EENTRO = 0.05000021
eigenvalues EBANDS = -2133.69620907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51415972 eV
energy without entropy = -383.56415994 energy(sigma->0) = -383.53082646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7808390E-05 (-0.4570086E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1475842 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.02158893
-Hartree energ DENC = -20154.73249481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13068959
PAW double counting = 18909.19082884 -18764.72162722
entropy T*S EENTRO = 0.05000195
eigenvalues EBANDS = -2133.69486041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51416753 eV
energy without entropy = -383.56416948 energy(sigma->0) = -383.53083485
--------------------------------------------------------------------------------------------------------
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 -57.5938 2 -57.4324 3 -57.9722 4 -57.6479 5 -57.5664
6 -58.0264 7 -93.0774 8 -93.5287 9 -93.0622 10 -92.7945
11 -92.7834 12 -93.1762 13 -93.5757 14 -93.1406 15 -92.8352
16 -92.7998 17 -79.3769 18 -79.7200 19 -80.4376 20 -80.2476
21 -79.4968 22 -79.8074 23 -80.5018 24 -80.2966 25 -71.9836
26 -72.2385 27 -72.2568 28 -71.9500 29 -72.1614 30 -72.3430
31 -41.7095 32 -41.6165 33 -43.4235 34 -41.2288 35 -41.1857
36 -41.2881 37 -41.7680 38 -41.8033 39 -41.7400 40 -44.7654
41 -44.7032 42 -39.7681 43 -39.7393 44 -39.6996 45 -39.7672
46 -39.7331 47 -39.8152 48 -42.9244 49 -42.9535 50 -42.9388
51 -42.9524 52 -41.7652 53 -41.6755 54 -43.5300 55 -41.3687
56 -41.3069 57 -41.4454 58 -41.8179 59 -41.8492 60 -41.7972
61 -44.8222 62 -44.7363 63 -39.9206 64 -39.8511 65 -39.8591
66 -39.8361 67 -39.7455 68 -39.8062 69 -42.9217 70 -42.9169
71 -43.0375 72 -43.0715
E-fermi : -5.1942 XC(G=0): -1.0390 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0644 2.00000
2 -25.0135 2.00000
3 -24.5125 2.00000
4 -24.4587 2.00000
5 -24.1495 2.00000
6 -24.0679 2.00000
7 -23.6397 2.00000
8 -23.5371 2.00000
9 -20.5259 2.00000
10 -20.5112 2.00000
11 -20.3409 2.00000
12 -20.3259 2.00000
13 -19.5602 2.00000
14 -19.5397 2.00000
15 -17.2934 2.00000
16 -17.2348 2.00000
17 -16.7968 2.00000
18 -16.7075 2.00000
19 -16.3908 2.00000
20 -16.2846 2.00000
21 -13.7131 2.00000
22 -13.5996 2.00000
23 -13.3713 2.00000
24 -13.2371 2.00000
25 -12.8118 2.00000
26 -12.7708 2.00000
27 -12.5619 2.00000
28 -12.5187 2.00000
29 -12.2678 2.00000
30 -12.1431 2.00000
31 -11.7045 2.00000
32 -11.6290 2.00000
33 -11.4541 2.00000
34 -11.3634 2.00000
35 -11.3176 2.00000
36 -11.3166 2.00000
37 -10.5629 2.00000
38 -10.5222 2.00000
39 -10.2437 2.00000
40 -10.1818 2.00000
41 -10.0057 2.00000
42 -9.9310 2.00000
43 -9.8512 2.00000
44 -9.7889 2.00000
45 -9.6604 2.00000
46 -9.6293 2.00000
47 -9.5603 2.00000
48 -9.4871 2.00000
49 -9.4583 2.00000
50 -9.3902 2.00000
51 -9.2706 2.00000
52 -9.1695 2.00000
53 -9.1602 2.00000
54 -9.1002 2.00000
55 -9.0854 2.00000
56 -8.9539 2.00000
57 -8.7995 2.00000
58 -8.7263 2.00000
59 -8.6508 2.00000
60 -8.6347 2.00000
61 -8.4756 2.00000
62 -8.4505 2.00000
63 -8.2271 2.00000
64 -8.1985 2.00000
65 -8.1013 2.00000
66 -8.0786 2.00000
67 -7.9325 2.00000
68 -7.9274 2.00000
69 -7.8568 2.00000
70 -7.7976 2.00000
71 -7.5359 2.00000
72 -7.4709 2.00000
73 -7.4316 2.00000
74 -7.3546 2.00000
75 -7.1984 2.00000
76 -7.1029 2.00000
77 -7.0785 2.00000
78 -7.0465 2.00000
79 -6.8766 2.00000
80 -6.8622 2.00000
81 -6.7680 2.00000
82 -6.7369 2.00000
83 -6.7052 2.00000
84 -6.5731 2.00000
85 -6.0991 2.00000
86 -6.0443 2.00000
87 -5.9623 2.00000
88 -5.9025 2.00001
89 -5.4039 2.05888
90 -5.4015 2.05705
91 -5.3520 1.97450
92 -5.3313 1.90956
93 -0.8350 -0.00000
94 -0.7676 -0.00000
95 -0.3736 -0.00000
96 -0.3483 -0.00000
97 -0.2082 -0.00000
98 -0.1108 -0.00000
99 -0.0653 -0.00000
100 -0.0427 -0.00000
101 0.1393 0.00000
102 0.2368 0.00000
103 0.2838 0.00000
104 0.3327 0.00000
105 0.3713 0.00000
106 0.4071 0.00000
107 0.5094 0.00000
108 0.5214 0.00000
109 0.5402 0.00000
110 0.5969 0.00000
111 0.6344 0.00000
112 0.6600 0.00000
113 0.6714 0.00000
114 0.6962 0.00000
115 0.7498 0.00000
116 0.7578 0.00000
117 0.7992 0.00000
118 0.8155 0.00000
119 0.8286 0.00000
120 0.8430 0.00000
121 0.9049 0.00000
122 0.9155 0.00000
123 0.9242 0.00000
124 1.0291 0.00000
125 1.0483 0.00000
126 1.0803 0.00000
127 1.0981 0.00000
128 1.1128 0.00000
129 1.1414 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 -0.005 -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 -4.311 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.665 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 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.202 -0.039 0.015 0.031 -0.007
-3.071 1.329 -0.076 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -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 5063.22153 3576.19929 5158.58791 591.76102 -452.49177 1364.68023
Hartree 7061.61368 5703.91074 7389.20742 492.99699 -379.41526 1322.10694
E(xc) -723.79717 -724.00949 -723.83293 0.27675 -0.29949 -0.11527
Local -14116.82558-11268.92168-14514.78300 -1076.84354 810.14351 -2688.67010
n-local -65.35584 -63.04790 -64.64001 0.06796 -0.25841 -1.22799
augment 10.98034 10.20483 10.07252 -0.35473 1.47089 -0.05851
Kinetic 2746.06379 2741.71338 2721.26395 -7.67936 20.75481 3.34025
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3365013 -11.1880698 -11.3613870 0.2250920 -0.0957196 0.0555403
in kB -2.0181206 -1.9916969 -2.0225508 0.0400708 -0.0170400 0.0098873
external PRESSURE = -2.0107894 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 -.920E+02 0.298E+02 0.103E+03 -.118E+01 0.136E+01 0.328E+01 0.631E-04 -.942E-05 0.568E-04
0.522E+02 0.182E+03 0.271E+02 -.519E+02 -.179E+03 -.269E+02 -.315E+00 -.301E+01 -.278E+00 0.130E-03 -.937E-05 0.626E-05
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.166E+01 -.258E+01 -.242E+00 0.345E-04 0.348E-04 0.277E-05
-.123E+03 -.279E+02 -.104E+03 0.120E+03 0.281E+02 0.102E+03 0.268E+01 -.176E+00 0.258E+01 -.746E-04 0.280E-04 0.210E-05
0.881E+02 -.526E+02 -.857E+02 -.852E+02 0.520E+02 0.844E+02 -.286E+01 0.554E+00 0.125E+01 -.219E-03 0.101E-03 -.442E-04
0.563E+02 -.147E+03 -.628E+02 -.541E+02 0.145E+03 0.615E+02 -.221E+01 0.168E+01 0.126E+01 -.578E-04 -.104E-03 0.648E-04
0.784E+02 0.545E+02 -.162E+01 -.806E+02 -.564E+02 0.645E-01 0.219E+01 0.183E+01 0.155E+01 0.845E-04 -.357E-04 -.234E-04
0.112E+03 0.228E+02 -.218E+02 -.112E+03 -.257E+02 0.234E+02 0.135E+00 0.289E+01 -.164E+01 -.157E-04 0.484E-04 0.517E-05
-.316E+02 -.159E+03 0.260E+02 0.332E+02 0.162E+03 -.272E+02 -.164E+01 -.248E+01 0.119E+01 0.529E-03 -.153E-03 0.875E-04
-.610E+02 0.937E+02 0.731E+02 0.626E+02 -.948E+02 -.739E+02 -.161E+01 0.102E+01 0.877E+00 -.134E-03 0.389E-03 0.126E-03
0.902E+01 0.161E+03 -.742E+02 -.921E+01 -.164E+03 0.756E+02 0.189E+00 0.219E+01 -.136E+01 0.273E-03 0.205E-03 -.389E-03
-.236E+02 -.478E+02 -.469E+02 0.219E+02 0.506E+02 0.472E+02 0.172E+01 -.277E+01 -.345E+00 -.127E-03 0.179E-03 -.285E-04
-.367E+02 -.868E+02 -.564E+02 0.346E+02 0.864E+02 0.590E+02 0.202E+01 0.416E+00 -.261E+01 -.456E-04 -.435E-04 -.273E-04
-.201E+03 0.100E+03 0.501E+02 0.203E+03 -.103E+03 -.516E+02 -.198E+01 0.221E+01 0.150E+01 0.288E-03 0.212E-03 -.306E-04
0.598E+02 0.956E+02 0.862E+02 -.616E+02 -.959E+02 -.878E+02 0.184E+01 0.349E+00 0.160E+01 -.410E-03 0.189E-03 -.618E-04
0.830E+02 0.107E+03 -.976E+02 -.844E+02 -.107E+03 0.996E+02 0.137E+01 0.194E+00 -.194E+01 -.832E-04 0.962E-04 0.366E-03
-.933E+02 -.645E+02 0.260E+03 0.129E+03 0.617E+02 -.270E+03 -.359E+02 0.284E+01 0.104E+02 0.159E-03 -.374E-04 -.827E-05
0.658E+02 -.553E+02 -.103E+03 -.727E+02 0.523E+02 0.121E+03 0.687E+01 0.300E+01 -.176E+02 0.440E-03 -.532E-04 0.169E-04
0.584E+02 -.111E+03 0.243E+03 -.246E+02 0.102E+03 -.241E+03 -.337E+02 0.894E+01 -.156E+01 0.127E-03 -.687E-04 -.606E-04
0.227E+03 -.228E+03 -.522E+02 -.211E+03 0.261E+03 0.437E+02 -.159E+02 -.332E+02 0.840E+01 0.730E-04 0.210E-04 0.110E-03
-.201E+02 0.263E+02 0.288E+03 0.501E+01 -.551E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 -.145E-03 0.155E-03 -.107E-03
-.193E+03 0.454E+02 -.833E+02 0.199E+03 -.436E+02 0.981E+02 -.545E+01 -.185E+01 -.148E+02 0.514E-04 0.314E-03 -.678E-04
-.804E+02 -.115E+03 0.249E+03 0.701E+02 0.820E+02 -.254E+03 0.102E+02 0.329E+02 0.562E+01 -.820E-04 -.163E-03 -.136E-03
-.303E+03 -.171E+03 -.281E+02 0.329E+03 0.157E+03 0.456E+01 -.263E+02 0.137E+02 0.235E+02 -.855E-04 -.138E-03 0.134E-04
-.184E+02 0.481E+02 -.615E+01 0.183E+02 -.497E+02 0.654E+01 0.923E-01 0.162E+01 -.392E+00 0.458E-03 0.185E-03 -.640E-04
0.902E+02 0.408E+02 -.200E+03 -.890E+02 -.560E+02 0.203E+03 -.115E+01 0.153E+02 -.315E+01 0.175E-03 0.149E-03 -.253E-03
-.129E+02 -.120E+03 0.599E+02 -.813E+00 0.121E+03 -.645E+02 0.137E+02 -.171E+00 0.464E+01 -.529E-03 0.870E-04 -.978E-04
-.286E+02 0.124E+03 0.432E+00 0.276E+02 -.124E+03 -.309E-01 0.107E+01 0.598E+00 -.415E+00 -.958E-04 0.258E-03 0.933E-04
-.601E+02 0.766E+02 -.208E+03 0.468E+02 -.820E+02 0.214E+03 0.134E+02 0.532E+01 -.614E+01 0.478E-04 0.880E-04 0.210E-03
-.679E+02 0.179E+03 0.985E+02 0.541E+02 -.181E+03 -.104E+03 0.138E+02 0.111E+01 0.583E+01 0.902E-04 0.335E-05 0.570E-04
0.428E+02 0.277E+02 -.719E+02 -.444E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 0.159E-05 -.575E-05 0.416E-04
0.785E+01 -.737E+02 -.427E+02 -.671E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.157E-04 0.184E-04 0.273E-04
0.442E+02 -.467E+02 0.772E+02 -.503E+02 0.501E+02 -.811E+02 0.614E+01 -.338E+01 0.394E+01 0.498E-05 0.187E-05 -.193E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.544E+02 0.718E+00 0.229E+01 -.482E+01 0.288E-04 -.974E-05 0.198E-04
-.376E+02 0.597E+02 0.336E+02 0.422E+02 -.616E+02 -.356E+02 -.466E+01 0.189E+01 0.197E+01 0.525E-04 -.107E-04 -.422E-05
0.483E+02 0.581E+02 0.411E+02 -.521E+02 -.598E+02 -.443E+02 0.386E+01 0.171E+01 0.327E+01 0.156E-04 -.148E-04 -.189E-04
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.137E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 0.190E-04 0.465E-05 0.498E-05
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 0.120E-04 0.154E-04 0.196E-05
0.194E+01 0.677E+02 0.277E+02 0.131E+01 -.716E+02 -.294E+02 -.325E+01 0.394E+01 0.175E+01 0.398E-05 0.187E-04 -.409E-06
0.632E+02 -.605E+02 0.930E+02 -.678E+02 0.645E+02 -.987E+02 0.458E+01 -.405E+01 0.565E+01 0.306E-04 -.226E-04 0.307E-05
0.112E+03 0.448E+00 -.448E+02 -.120E+03 -.235E+01 0.482E+02 0.739E+01 0.189E+01 -.336E+01 0.639E-04 0.181E-04 -.115E-05
-.141E+02 -.343E+02 0.480E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.869E+00 0.286E+01 0.748E-04 -.301E-04 0.564E-04
0.641E+01 -.624E+02 -.269E+02 -.648E+01 0.649E+02 0.288E+02 0.629E-01 -.245E+01 -.190E+01 0.717E-04 -.462E-04 -.110E-04
-.168E+02 0.410E+02 -.854E+01 0.183E+02 -.431E+02 0.101E+02 -.148E+01 0.215E+01 -.159E+01 -.959E-04 0.972E-04 -.422E-04
-.891E+01 0.225E+02 0.551E+02 0.902E+01 -.232E+02 -.581E+02 -.112E+00 0.729E+00 0.298E+01 -.214E-04 0.673E-04 0.998E-04
0.246E+02 0.596E+02 -.141E+01 -.266E+02 -.616E+02 0.155E+00 0.195E+01 0.205E+01 0.125E+01 0.459E-04 0.303E-04 -.350E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.164E-04 0.558E-04 -.731E-04
0.849E+02 -.191E+02 -.258E+02 -.916E+02 0.213E+02 0.247E+02 0.673E+01 -.223E+01 0.113E+01 -.592E-04 0.447E-04 -.337E-04
-.196E+02 -.434E+02 -.780E+02 0.230E+02 0.476E+02 0.827E+02 -.338E+01 -.423E+01 -.474E+01 0.676E-04 0.763E-04 0.204E-04
-.452E+02 -.386E+02 0.670E+02 0.500E+02 0.408E+02 -.720E+02 -.480E+01 -.217E+01 0.496E+01 -.195E-03 -.646E-04 0.147E-03
-.560E+01 -.537E+02 -.597E+02 0.675E+01 0.568E+02 0.659E+02 -.115E+01 -.318E+01 -.630E+01 -.845E-04 -.107E-03 -.200E-03
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.543E+00 -.976E-01 -.523E+01 -.238E-04 0.110E-04 0.234E-04
-.926E+02 0.163E+02 -.774E+01 0.975E+02 -.181E+02 0.689E+01 -.489E+01 0.181E+01 0.851E+00 -.397E-05 0.114E-05 -.816E-05
-.347E+02 -.622E+02 0.741E+02 0.376E+02 0.690E+02 -.770E+02 -.295E+01 -.687E+01 0.289E+01 -.553E-05 0.353E-04 -.228E-04
0.163E+02 -.341E+01 -.799E+02 -.164E+02 0.242E+01 0.852E+02 0.431E-01 0.987E+00 -.528E+01 -.447E-04 0.315E-04 0.108E-04
0.465E+02 0.254E+02 0.755E+01 -.497E+02 -.290E+02 -.988E+01 0.326E+01 0.364E+01 0.232E+01 -.925E-04 0.348E-04 -.367E-04
0.424E+02 -.632E+02 -.921E+01 -.446E+02 0.680E+02 0.842E+01 0.215E+01 -.482E+01 0.783E+00 -.539E-04 -.522E-05 -.953E-05
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.864E+02 -.160E+02 0.166E+00 -.493E+01 0.213E+01 -.127E-04 -.510E-04 0.212E-04
0.469E+01 -.349E+02 -.733E+02 -.445E+01 0.355E+02 0.787E+02 -.235E+00 -.557E+00 -.532E+01 -.162E-04 -.230E-04 0.202E-04
0.626E+02 -.139E+02 -.411E+00 -.674E+02 0.116E+02 -.686E+00 0.474E+01 0.232E+01 0.109E+01 -.914E-05 -.235E-04 0.137E-04
-.344E+02 -.887E+02 0.866E+02 0.364E+02 0.950E+02 -.916E+02 -.200E+01 -.629E+01 0.504E+01 -.194E-04 -.532E-04 -.621E-05
-.367E+02 -.898E+02 -.713E+02 0.370E+02 0.958E+02 0.770E+02 -.346E+00 -.602E+01 -.570E+01 -.156E-04 -.478E-04 -.258E-05
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.722E+00 0.157E+00 0.298E+01 0.525E-04 0.595E-04 -.271E-04
-.702E+02 0.255E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.844E+00 -.171E+01 0.567E-04 0.196E-04 0.136E-04
0.384E+02 0.423E+02 -.559E+00 -.410E+02 -.436E+02 0.154E+01 0.263E+01 0.134E+01 -.981E+00 -.120E-03 0.729E-05 0.702E-05
0.818E+01 0.471E+00 0.514E+02 -.872E+01 0.131E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 -.775E-04 0.817E-04 -.415E-04
0.395E+02 -.354E+01 -.262E+02 -.418E+02 0.554E+01 0.264E+02 0.231E+01 -.201E+01 -.198E+00 -.603E-04 0.514E-04 0.290E-04
0.195E+02 0.562E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.389E+00 -.271E-04 -.270E-05 0.368E-04
-.272E+02 -.582E+02 -.544E+02 0.286E+02 0.651E+02 0.561E+02 -.133E+01 -.688E+01 -.165E+01 -.121E-04 -.235E-04 0.111E-04
-.749E+02 0.569E+02 -.445E+02 0.805E+02 -.610E+02 0.459E+02 -.567E+01 0.412E+01 -.147E+01 -.356E-04 0.491E-04 -.754E-07
-.693E+02 0.113E+02 0.646E+02 0.744E+02 -.983E+01 -.694E+02 -.512E+01 -.152E+01 0.478E+01 0.140E-03 0.433E-04 -.101E-03
-.343E+02 0.829E+02 -.330E+02 0.363E+02 -.884E+02 0.373E+02 -.195E+01 0.542E+01 -.431E+01 0.536E-04 -.120E-03 0.103E-03
-----------------------------------------------------------------------------------------------
0.399E+02 -.590E+02 -.318E+02 -.156E-12 -.142E-13 0.227E-12 -.399E+02 0.590E+02 0.318E+02 0.662E-03 0.214E-02 -.165E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07667 10.58419 4.58379 -0.004762 -0.000728 -0.002468
7.63348 7.97837 3.85314 -0.004959 0.001937 -0.000648
3.72760 9.15971 3.10387 -0.003573 0.000571 0.001709
19.73051 12.73518 7.60539 0.003714 0.003519 -0.003158
16.83174 11.57809 7.62436 0.005596 -0.001035 0.004876
18.23160 15.47603 7.60235 0.002700 0.009841 -0.004700
7.69302 9.84195 3.95628 0.006796 0.005056 -0.010588
4.67534 10.75286 3.36991 -0.014942 0.009530 -0.003394
10.43800 10.82781 5.09783 -0.002311 -0.014932 0.006909
13.11409 9.53831 5.11147 0.001927 -0.001591 -0.005908
10.86882 8.48526 6.96513 0.003079 0.011966 -0.009102
18.54632 11.45675 6.88842 -0.001852 0.001341 0.008326
19.66013 14.46753 6.93100 -0.013209 -0.006698 0.003521
19.45676 8.40459 6.83453 -0.004995 0.012460 0.004094
17.50751 6.37775 5.77718 0.006506 0.003446 -0.008884
17.35521 7.29180 8.70139 -0.004623 0.000670 0.014777
8.06970 10.50285 2.48759 0.010638 -0.020135 0.015325
8.89449 10.24587 5.01907 0.009279 0.004585 -0.005684
5.40828 11.26752 1.95392 0.011122 -0.007541 0.016384
3.61525 11.97528 3.77790 0.059145 0.003988 -0.022031
18.47924 11.62066 5.24349 0.004750 0.020577 -0.009317
19.14118 9.96279 7.25365 0.000174 -0.006708 0.001663
19.54007 14.24886 5.27394 -0.000521 0.007453 -0.005563
21.08613 15.29825 7.16568 0.009275 0.022747 0.013899
11.48126 9.57079 5.72469 -0.003145 0.009876 -0.003403
9.99322 9.24048 8.24595 -0.035533 -0.013544 -0.024244
13.77531 11.13226 5.20364 -0.031874 0.000535 0.109257
18.09512 7.36162 7.10502 0.004692 -0.001639 -0.013406
18.40933 7.66866 10.00702 0.011423 -0.036121 -0.001614
18.55730 5.12267 5.21708 0.014533 0.042161 -0.047973
5.72649 10.01262 5.46074 0.004898 0.004092 0.000352
6.31158 11.60143 4.94515 0.003215 -0.002974 -0.002894
7.30545 10.90882 2.02760 -0.011458 0.000488 -0.004853
7.47859 7.51826 4.84059 -0.003346 -0.000238 -0.001137
8.58508 7.59806 3.45176 -0.000195 -0.006658 -0.002013
6.82992 7.63833 3.18221 -0.000635 -0.006992 0.000544
2.93215 9.28471 2.35294 0.003171 0.002247 0.002844
3.26079 8.80611 4.03681 -0.001604 0.001034 -0.001240
4.39850 8.36236 2.74978 -0.003863 -0.000626 0.000919
4.85396 11.73269 1.30829 -0.015717 0.011981 -0.015099
2.76379 11.72689 4.16579 -0.045358 -0.016755 0.021449
10.93037 11.22912 3.75058 0.003813 0.000484 -0.000014
10.40231 12.00442 6.01411 -0.003819 0.000659 0.000699
13.83216 8.48726 5.89822 0.001862 0.000466 0.000710
13.17545 9.19167 3.65916 -0.000017 0.002849 0.006243
9.92516 7.50301 6.35934 -0.002243 -0.003819 -0.002219
12.05299 7.80018 7.55309 0.003610 -0.003457 0.004589
9.04404 9.56931 8.07992 0.021701 -0.010803 0.002852
10.47176 9.85007 8.90469 0.007986 0.017478 0.016670
14.45885 11.43096 4.51347 0.045175 0.017940 -0.039280
13.95030 11.57694 6.10388 -0.006053 -0.031179 -0.065389
19.60820 12.76522 8.70166 0.002728 0.005968 0.004359
20.75296 12.36122 7.41708 -0.002440 0.000562 -0.000056
18.84686 12.46840 4.91415 -0.006308 -0.022772 0.012631
16.83357 11.38094 8.70702 0.003689 0.000772 -0.000950
16.16946 10.83879 7.14832 0.001987 -0.004811 -0.000355
16.39750 12.57650 7.46040 0.000015 0.002447 -0.003040
18.20899 16.48510 7.16218 -0.003088 -0.003199 0.000877
18.29464 15.58641 8.69669 0.003428 -0.000525 -0.008046
17.26889 14.99328 7.37637 0.000528 0.001659 -0.001776
19.77459 14.99910 4.70483 0.002869 -0.006482 0.002910
21.09758 15.99610 7.83837 -0.001645 -0.007428 -0.006226
19.80170 8.30317 5.38313 0.002806 0.001413 0.001574
20.63179 7.99536 7.65648 0.000656 -0.001259 0.002913
16.25421 5.73838 6.26944 -0.005895 0.003214 0.004573
17.26305 7.23380 4.58238 0.001618 0.001822 0.005678
16.23672 8.27708 8.79542 -0.002321 -0.007609 0.000041
16.84145 5.90213 8.87604 0.005305 -0.003931 -0.000681
18.60689 8.64082 10.22784 0.002748 0.022565 0.004205
19.22155 7.08773 10.20343 -0.018776 0.015064 -0.002717
19.29490 5.34344 4.55062 -0.033070 -0.009278 0.024190
18.84252 4.36513 5.83244 0.004993 -0.025998 0.017507
-----------------------------------------------------------------------------------
total drift: -0.001795 -0.025741 -0.004988
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5141675308 eV
energy without entropy= -383.5641694800 energy(sigma->0) = -383.53083485
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.265 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 0.673 0.966 0.274 1.913
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 2.954 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 2.193 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 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 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 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 0.163
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 0.166
--------------------------------------------------
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): 723.631
User time (sec): 649.773
System time (sec): 73.858
Elapsed time (sec): 724.724
Maximum memory used (kb): 1305548.
Average memory used (kb): N/A
Minor page faults: 383591
Major page faults: 0
Voluntary context switches: 12138