iterations/neb0_image01_iter69_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 12:57:41
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 1.11 8 1.86 7 1.88
2 0.254 0.399 0.257- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 38 1.10 37 1.10 8 1.88
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.89
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- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.66 18 1.66 2 1.87 1 1.88
8 0.156 0.538 0.225- 20 1.68 19 1.68 1 1.86 3 1.88
9 0.348 0.542 0.340- 42 1.49 43 1.49 18 1.66 25 1.76
10 0.437 0.477 0.341- 44 1.50 45 1.50 27 1.73 25 1.75
11 0.362 0.424 0.465- 47 1.48 46 1.48 26 1.72 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.723 0.462- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.648 0.420 0.455- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.584 0.319 0.385- 65 1.49 66 1.50 30 1.73 28 1.76
16 0.578 0.365 0.579- 68 1.49 67 1.49 29 1.74 28 1.74
17 0.269 0.525 0.166- 33 0.98 7 1.66
18 0.296 0.512 0.335- 7 1.66 9 1.66
19 0.180 0.564 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.96 8 1.68
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 0.713 0.352- 61 0.97 13 1.67
24 0.703 0.765 0.478- 62 0.98 13 1.66
25 0.383 0.478 0.382- 10 1.75 9 1.76 11 1.76
26 0.333 0.462 0.550- 49 1.01 48 1.02 11 1.72
27 0.459 0.557 0.346- 50 1.01 51 1.03 10 1.73
28 0.603 0.368 0.474- 14 1.73 16 1.74 15 1.76
29 0.614 0.384 0.667- 69 1.01 70 1.01 16 1.74
30 0.618 0.256 0.348- 72 1.02 71 1.03 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.11
33 0.243 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 0.587 0.278- 20 0.96
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 0.243- 10 1.50
46 0.331 0.375 0.424- 11 1.48
47 0.402 0.390 0.504- 11 1.48
48 0.301 0.478 0.539- 26 1.02
49 0.349 0.492 0.593- 26 1.01
50 0.482 0.571 0.301- 27 1.01
51 0.465 0.579 0.408- 27 1.03
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 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 0.476- 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 0.491- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.523- 24 0.98
63 0.660 0.415 0.359- 14 1.49
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 1.50
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 1.01
70 0.641 0.354 0.680- 29 1.01
71 0.643 0.267 0.303- 30 1.03
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)
0.202689850 0.529119320 0.305699090
0.254440070 0.398752200 0.256772280
0.124183190 0.457973120 0.206859550
0.657715370 0.636833100 0.507027610
0.561134110 0.578937270 0.508284720
0.607754660 0.773862170 0.506837710
0.256377560 0.491923170 0.263657240
0.155982150 0.537695740 0.224884540
0.347909370 0.541621050 0.339761070
0.437143970 0.476892420 0.340714880
0.362199320 0.423917790 0.464761930
0.618152850 0.572883830 0.459231040
0.655316590 0.723338340 0.461967750
0.648476140 0.420095000 0.455431690
0.583615760 0.318756680 0.385315660
0.578370950 0.364586900 0.579225820
0.269091950 0.525295690 0.165932090
0.296309250 0.512366740 0.334816090
0.180227660 0.563656220 0.130348190
0.120203670 0.598776750 0.251670870
0.615857910 0.581146530 0.349569910
0.637892420 0.497928700 0.483724720
0.650908450 0.712568550 0.351683430
0.702856620 0.764564010 0.477898850
0.382610860 0.478237750 0.381739980
0.333221200 0.462142100 0.549512540
0.459306990 0.556810820 0.346414110
0.603207320 0.368234170 0.474225060
0.613885110 0.383664030 0.667177310
0.618425640 0.256078080 0.347868500
0.190972950 0.500503800 0.364142050
0.210427840 0.580136280 0.329578040
0.243457440 0.545190870 0.135125000
0.249281610 0.376093810 0.322656830
0.286150340 0.379818560 0.230082100
0.227680100 0.381853120 0.212190000
0.097604800 0.464178570 0.156731630
0.108668540 0.440252370 0.269195580
0.146689210 0.418109660 0.183329640
0.161812950 0.586583690 0.087236950
0.092244370 0.586554820 0.277507120
0.364450440 0.561434360 0.249773160
0.346668600 0.600323960 0.401119530
0.461117940 0.424409640 0.393450730
0.439232820 0.459573050 0.243381180
0.330909940 0.375276730 0.424059110
0.401608490 0.390194050 0.503533550
0.301419280 0.478403330 0.538681400
0.349059110 0.492345700 0.593488110
0.481986200 0.571393700 0.300707380
0.464980900 0.578838240 0.407608790
0.653653400 0.638356640 0.580141880
0.691729130 0.617786090 0.494712930
0.628314840 0.623421390 0.327705630
0.561379240 0.569038120 0.580422890
0.539162590 0.541907370 0.476371200
0.546678320 0.628874390 0.497268710
0.606966780 0.824301170 0.477185480
0.609837620 0.779331590 0.579944830
0.575677270 0.749517920 0.491428520
0.659187210 0.749905530 0.313641890
0.703234460 0.799844570 0.522777960
0.660115390 0.415299220 0.358922370
0.687579010 0.399899900 0.510424000
0.541836540 0.286970600 0.418013270
0.575455280 0.361953370 0.305478530
0.541218810 0.413846360 0.586395320
0.561470620 0.295122030 0.591973290
0.620213680 0.431844500 0.682073530
0.640669260 0.354442350 0.680254160
0.643345710 0.267210170 0.303107540
0.628061860 0.218303150 0.388972070
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)
0.20268985 0.52911932 0.30569909
0.25444007 0.39875220 0.25677228
0.12418319 0.45797312 0.20685955
0.65771537 0.63683310 0.50702761
0.56113411 0.57893727 0.50828472
0.60775466 0.77386217 0.50683771
0.25637756 0.49192317 0.26365724
0.15598215 0.53769574 0.22488454
0.34790937 0.54162105 0.33976107
0.43714397 0.47689242 0.34071488
0.36219932 0.42391779 0.46476193
0.61815285 0.57288383 0.45923104
0.65531659 0.72333834 0.46196775
0.64847614 0.42009500 0.45543169
0.58361576 0.31875668 0.38531566
0.57837095 0.36458690 0.57922582
0.26909195 0.52529569 0.16593209
0.29630925 0.51236674 0.33481609
0.18022766 0.56365622 0.13034819
0.12020367 0.59877675 0.25167087
0.61585791 0.58114653 0.34956991
0.63789242 0.49792870 0.48372472
0.65090845 0.71256855 0.35168343
0.70285662 0.76456401 0.47789885
0.38261086 0.47823775 0.38173998
0.33322120 0.46214210 0.54951254
0.45930699 0.55681082 0.34641411
0.60320732 0.36823417 0.47422506
0.61388511 0.38366403 0.66717731
0.61842564 0.25607808 0.34786850
0.19097295 0.50050380 0.36414205
0.21042784 0.58013628 0.32957804
0.24345744 0.54519087 0.13512500
0.24928161 0.37609381 0.32265683
0.28615034 0.37981856 0.23008210
0.22768010 0.38185312 0.21219000
0.09760480 0.46417857 0.15673163
0.10866854 0.44025237 0.26919558
0.14668921 0.41810966 0.18332964
0.16181295 0.58658369 0.08723695
0.09224437 0.58655482 0.27750712
0.36445044 0.56143436 0.24977316
0.34666860 0.60032396 0.40111953
0.46111794 0.42440964 0.39345073
0.43923282 0.45957305 0.24338118
0.33090994 0.37527673 0.42405911
0.40160849 0.39019405 0.50353355
0.30141928 0.47840333 0.53868140
0.34905911 0.49234570 0.59348811
0.48198620 0.57139370 0.30070738
0.46498090 0.57883824 0.40760879
0.65365340 0.63835664 0.58014188
0.69172913 0.61778609 0.49471293
0.62831484 0.62342139 0.32770563
0.56137924 0.56903812 0.58042289
0.53916259 0.54190737 0.47637120
0.54667832 0.62887439 0.49726871
0.60696678 0.82430117 0.47718548
0.60983762 0.77933159 0.57994483
0.57567727 0.74951792 0.49142852
0.65918721 0.74990553 0.31364189
0.70323446 0.79984457 0.52277796
0.66011539 0.41529922 0.35892237
0.68757901 0.39989990 0.51042400
0.54183654 0.28697060 0.41801327
0.57545528 0.36195337 0.30547853
0.54121881 0.41384636 0.58639532
0.56147062 0.29512203 0.59197329
0.62021368 0.43184450 0.68207353
0.64066926 0.35444235 0.68025416
0.64334571 0.26721017 0.30310754
0.62806186 0.21830315 0.38897207
position of ions in cartesian coordinates (Angst):
6.08069550 10.58238640 4.58548635
7.63320210 7.97504400 3.85158420
3.72549570 9.15946240 3.10289325
19.73146110 12.73666200 7.60541415
16.83402330 11.57874540 7.62427080
18.23263980 15.47724340 7.60256565
7.69132680 9.83846340 3.95485860
4.67946450 10.75391480 3.37326810
10.43728110 10.83242100 5.09641605
13.11431910 9.53784840 5.11072320
10.86597960 8.47835580 6.97142895
18.54458550 11.45767660 6.88846560
19.65949770 14.46676680 6.92951625
19.45428420 8.40190000 6.83147535
17.50847280 6.37513360 5.77973490
17.35112850 7.29173800 8.68838730
8.07275850 10.50591380 2.48898135
8.88927750 10.24733480 5.02224135
5.40682980 11.27312440 1.95522285
3.60611010 11.97553500 3.77506305
18.47573730 11.62293060 5.24354865
19.13677260 9.95857400 7.25587080
19.52725350 14.25137100 5.27525145
21.08569860 15.29128020 7.16848275
11.47832580 9.56475500 5.72609970
9.99663600 9.24284200 8.24268810
13.77920970 11.13621640 5.19621165
18.09621960 7.36468340 7.11337590
18.41655330 7.67328060 10.00765965
18.55276920 5.12156160 5.21802750
5.72918850 10.01007600 5.46213075
6.31283520 11.60272560 4.94367060
7.30372320 10.90381740 2.02687500
7.47844830 7.52187620 4.83985245
8.58451020 7.59637120 3.45123150
6.83040300 7.63706240 3.18285000
2.92814400 9.28357140 2.35097445
3.26005620 8.80504740 4.03793370
4.40067630 8.36219320 2.74994460
4.85438850 11.73167380 1.30855425
2.76733110 11.73109640 4.16260680
10.93351320 11.22868720 3.74659740
10.40005800 12.00647920 6.01679295
13.83353820 8.48819280 5.90176095
13.17698460 9.19146100 3.65071770
9.92729820 7.50553460 6.36088665
12.04825470 7.80388100 7.55300325
9.04257840 9.56806660 8.08022100
10.47177330 9.84691400 8.90232165
14.45958600 11.42787400 4.51061070
13.94942700 11.57676480 6.11413185
19.60960200 12.76713280 8.70212820
20.75187390 12.35572180 7.42069395
18.84944520 12.46842780 4.91558445
16.84137720 11.38076240 8.70634335
16.17487770 10.83814740 7.14556800
16.40034960 12.57748780 7.45903065
18.20900340 16.48602340 7.15778220
18.29512860 15.58663180 8.69917245
17.27031810 14.99035840 7.37142780
19.77561630 14.99811060 4.70462835
21.09703380 15.99689140 7.84166940
19.80346170 8.30598440 5.38383555
20.62737030 7.99799800 7.65636000
16.25509620 5.73941200 6.27019905
17.26365840 7.23906740 4.58217795
16.23656430 8.27692720 8.79592980
16.84411860 5.90244060 8.87959935
18.60641040 8.63689000 10.23110295
19.22007780 7.08884700 10.20381240
19.30037130 5.34420340 4.54661310
18.84185580 4.36606300 5.83458105
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2382
Maximum index for augmentation-charges 1419 (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) : 0.1446665E+04 (-0.4418862E+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 = 13795.08052598
-Hartree energ DENC = -19314.75723443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66649465
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02590163
eigenvalues EBANDS = -1103.20048852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.66515150 eV
energy without entropy = 1446.63924987 energy(sigma->0) = 1446.65651762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1222543E+04 (-0.1145516E+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 = 13795.08052598
-Hartree energ DENC = -19314.75723443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66649465
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03568208
eigenvalues EBANDS = -2325.75372437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.12169610 eV
energy without entropy = 224.08601402 energy(sigma->0) = 224.10980207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870729E+03 (-0.5836278E+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 = 13795.08052598
-Hartree energ DENC = -19314.75723443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66649465
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03255209
eigenvalues EBANDS = -2912.82347712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.95118664 eV
energy without entropy = -362.98373873 energy(sigma->0) = -362.96203734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7047938E+02 (-0.7020548E+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 = 13795.08052598
-Hartree energ DENC = -19314.75723443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66649465
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04037201
eigenvalues EBANDS = -2983.31067971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.43056931 eV
energy without entropy = -433.47094132 energy(sigma->0) = -433.44402665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1574350E+01 (-0.1571847E+01)
number of electron 184.0000091 magnetization
augmentation part 8.2856328 magnetization
Broyden mixing:
rms(total) = 0.42563E+01 rms(broyden)= 0.42538E+01
rms(prec ) = 0.44165E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -19314.75723443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66649465
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04052499
eigenvalues EBANDS = -2984.88518265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00491927 eV
energy without entropy = -435.04544426 energy(sigma->0) = -435.01842760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595237E+02 (-0.1479893E+02)
number of electron 184.0000071 magnetization
augmentation part 6.3917273 magnetization
Broyden mixing:
rms(total) = 0.20781E+01 rms(broyden)= 0.20774E+01
rms(prec ) = 0.21167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -19743.24069383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97598091
PAW double counting = 10108.68444013 -9963.18891823
entropy T*S EENTRO = 0.05534193
eigenvalues EBANDS = -2530.66092930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05254682 eV
energy without entropy = -389.10788876 energy(sigma->0) = -389.07099413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456284E+01 (-0.1381810E+01)
number of electron 184.0000067 magnetization
augmentation part 6.0986355 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
1.2848 1.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -19885.95659459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17863332
PAW double counting = 14982.61540557 -14837.83764843
entropy T*S EENTRO = 0.03604422
eigenvalues EBANDS = -2391.95433426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59626260 eV
energy without entropy = -385.63230681 energy(sigma->0) = -385.60827734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1476750E+01 (-0.2171828E+00)
number of electron 184.0000069 magnetization
augmentation part 6.1931596 magnetization
Broyden mixing:
rms(total) = 0.43731E+00 rms(broyden)= 0.43724E+00
rms(prec ) = 0.45680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
2.2463 1.0693 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -19958.57134149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.15093679
PAW double counting = 17177.69318619 -17033.12271023
entropy T*S EENTRO = 0.04588320
eigenvalues EBANDS = -2321.63769872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11951267 eV
energy without entropy = -384.16539587 energy(sigma->0) = -384.13480707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5663816E+00 (-0.9477210E-01)
number of electron 184.0000068 magnetization
augmentation part 6.1690859 magnetization
Broyden mixing:
rms(total) = 0.12128E+00 rms(broyden)= 0.12115E+00
rms(prec ) = 0.14007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
2.2902 1.1097 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20040.54061236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.27748923
PAW double counting = 18835.13623370 -18690.86585393
entropy T*S EENTRO = 0.03720386
eigenvalues EBANDS = -2242.91982311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55313104 eV
energy without entropy = -383.59033490 energy(sigma->0) = -383.56553233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5692153E-01 (-0.1770622E-01)
number of electron 184.0000068 magnetization
augmentation part 6.1592288 magnetization
Broyden mixing:
rms(total) = 0.83530E-01 rms(broyden)= 0.83435E-01
rms(prec ) = 0.10044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
2.2977 1.2000 0.8947 0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20060.16365799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84146515
PAW double counting = 18931.01190551 -18786.71715275
entropy T*S EENTRO = 0.03964009
eigenvalues EBANDS = -2223.83064110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49620951 eV
energy without entropy = -383.53584960 energy(sigma->0) = -383.50942288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3231925E-01 (-0.4496571E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1534073 magnetization
Broyden mixing:
rms(total) = 0.62959E-01 rms(broyden)= 0.62919E-01
rms(prec ) = 0.78868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.1435 1.6664 1.1599 1.1599 0.8963 0.5979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20071.52810602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08502675
PAW double counting = 18949.75283025 -18805.42433496
entropy T*S EENTRO = 0.04691964
eigenvalues EBANDS = -2212.71845749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46389026 eV
energy without entropy = -383.51080990 energy(sigma->0) = -383.47953014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2660668E-01 (-0.3957849E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1558853 magnetization
Broyden mixing:
rms(total) = 0.55376E-01 rms(broyden)= 0.55295E-01
rms(prec ) = 0.67942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
2.1890 2.1890 1.0825 1.0825 0.8204 0.8204 0.5443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20090.02202696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37216453
PAW double counting = 18916.07990402 -18771.68093133
entropy T*S EENTRO = 0.04925445
eigenvalues EBANDS = -2194.55787987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43728358 eV
energy without entropy = -383.48653802 energy(sigma->0) = -383.45370173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.7185278E-02 (-0.3625897E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1527457 magnetization
Broyden mixing:
rms(total) = 0.59569E-01 rms(broyden)= 0.59341E-01
rms(prec ) = 0.71147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
2.3170 2.3170 1.0498 1.0498 0.9805 0.9805 0.5542 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20101.51838223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56991789
PAW double counting = 18907.40192581 -18762.97924227
entropy T*S EENTRO = 0.05385064
eigenvalues EBANDS = -2183.28039972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43009830 eV
energy without entropy = -383.48394894 energy(sigma->0) = -383.44804851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7393507E-02 (-0.1038268E-02)
number of electron 184.0000068 magnetization
augmentation part 6.1493081 magnetization
Broyden mixing:
rms(total) = 0.23915E-01 rms(broyden)= 0.23826E-01
rms(prec ) = 0.34237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
2.6145 2.6145 1.0902 1.0902 1.0589 1.0589 0.6480 0.5316 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20110.03173066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72158671
PAW double counting = 18909.10029710 -18764.66649120
entropy T*S EENTRO = 0.04970900
eigenvalues EBANDS = -2174.91830733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42270479 eV
energy without entropy = -383.47241380 energy(sigma->0) = -383.43927446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2284323E-02 (-0.6662707E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1480684 magnetization
Broyden mixing:
rms(total) = 0.21493E-01 rms(broyden)= 0.21485E-01
rms(prec ) = 0.29104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
3.2638 2.5011 1.1229 1.1542 1.1542 0.9760 0.9760 0.6936 0.5625 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20122.56795015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88265638
PAW double counting = 18885.23892792 -18740.78174391
entropy T*S EENTRO = 0.05027190
eigenvalues EBANDS = -2162.56938284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42498912 eV
energy without entropy = -383.47526102 energy(sigma->0) = -383.44174642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7259006E-02 (-0.8746871E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1471334 magnetization
Broyden mixing:
rms(total) = 0.33784E-01 rms(broyden)= 0.33652E-01
rms(prec ) = 0.39462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
3.2701 2.5188 1.2049 1.2049 0.9961 0.9961 1.0630 0.6958 0.5817 0.3297
0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20132.90172354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99720240
PAW double counting = 18869.46233654 -18724.99307070
entropy T*S EENTRO = 0.04832414
eigenvalues EBANDS = -2152.36754854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43224812 eV
energy without entropy = -383.48057226 energy(sigma->0) = -383.44835617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2043532E-02 (-0.2198215E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1481007 magnetization
Broyden mixing:
rms(total) = 0.12506E-01 rms(broyden)= 0.12425E-01
rms(prec ) = 0.17069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
3.6808 2.4811 1.3369 1.0688 1.0688 1.1357 1.1357 0.7055 0.7055 0.6244
0.3178 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20134.47133453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00275252
PAW double counting = 18866.56274947 -18722.09349351
entropy T*S EENTRO = 0.04919849
eigenvalues EBANDS = -2150.80639566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43429165 eV
energy without entropy = -383.48349014 energy(sigma->0) = -383.45069115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1044387E-01 (-0.2114439E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1477274 magnetization
Broyden mixing:
rms(total) = 0.74576E-02 rms(broyden)= 0.74442E-02
rms(prec ) = 0.10567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
4.6050 2.5223 1.9782 1.2580 1.1127 1.1127 0.9729 0.9729 0.7694 0.7694
0.5660 0.3221 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20141.70411100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05279414
PAW double counting = 18859.56532505 -18715.09143005
entropy T*S EENTRO = 0.04936905
eigenvalues EBANDS = -2143.63891429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44473552 eV
energy without entropy = -383.49410457 energy(sigma->0) = -383.46119187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1051836E-01 (-0.1815034E-03)
number of electron 184.0000068 magnetization
augmentation part 6.1472158 magnetization
Broyden mixing:
rms(total) = 0.48293E-02 rms(broyden)= 0.48239E-02
rms(prec ) = 0.64190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
5.3459 2.4722 2.4722 1.2645 1.1795 1.1795 0.9852 0.9852 0.9096 0.7675
0.7675 0.5750 0.3218 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20147.65243407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08052103
PAW double counting = 18854.40550685 -18709.92952485
entropy T*S EENTRO = 0.04941829
eigenvalues EBANDS = -2137.73097270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45525389 eV
energy without entropy = -383.50467217 energy(sigma->0) = -383.47172665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7293143E-02 (-0.7755270E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1474716 magnetization
Broyden mixing:
rms(total) = 0.53603E-02 rms(broyden)= 0.53478E-02
rms(prec ) = 0.63992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
5.9612 2.8508 2.4611 1.2605 1.2605 1.2473 1.1109 1.1109 0.9793 0.9793
0.7163 0.7163 0.5692 0.3218 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20149.86816710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08281772
PAW double counting = 18857.22468045 -18712.74907289
entropy T*S EENTRO = 0.04972794
eigenvalues EBANDS = -2135.52476471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46254703 eV
energy without entropy = -383.51227497 energy(sigma->0) = -383.47912301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5883701E-02 (-0.2687920E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1469180 magnetization
Broyden mixing:
rms(total) = 0.41196E-02 rms(broyden)= 0.41136E-02
rms(prec ) = 0.47560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
6.5327 3.1364 2.4567 1.9293 1.1896 1.1896 1.0925 1.0925 1.0118 1.0118
0.8925 0.7201 0.7201 0.5643 0.3218 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20151.04730560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07799609
PAW double counting = 18861.25270732 -18716.77796059
entropy T*S EENTRO = 0.04967673
eigenvalues EBANDS = -2134.34577626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46843073 eV
energy without entropy = -383.51810746 energy(sigma->0) = -383.48498964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4414880E-02 (-0.2377287E-04)
number of electron 184.0000068 magnetization
augmentation part 6.1469399 magnetization
Broyden mixing:
rms(total) = 0.32285E-02 rms(broyden)= 0.32141E-02
rms(prec ) = 0.36700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
7.0353 3.2633 2.2856 2.1014 1.2673 1.2673 1.0275 1.0275 1.0558 1.0558
0.8768 0.8768 0.6521 0.6521 0.5513 0.3218 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20151.67990629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07059772
PAW double counting = 18864.37402204 -18719.89840908
entropy T*S EENTRO = 0.04952656
eigenvalues EBANDS = -2133.71090813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47284561 eV
energy without entropy = -383.52237217 energy(sigma->0) = -383.48935446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1129294E-02 (-0.4286966E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1469473 magnetization
Broyden mixing:
rms(total) = 0.11899E-02 rms(broyden)= 0.11774E-02
rms(prec ) = 0.15257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
7.4195 3.6230 2.2217 2.2217 1.5209 1.0499 1.0499 1.1002 1.1002 1.0773
1.0773 0.8717 0.8717 0.6541 0.6541 0.5480 0.3218 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20151.88552073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06821810
PAW double counting = 18863.51983751 -18719.04367900
entropy T*S EENTRO = 0.04945550
eigenvalues EBANDS = -2133.50451786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47397490 eV
energy without entropy = -383.52343040 energy(sigma->0) = -383.49046007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1764662E-02 (-0.7591814E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1469396 magnetization
Broyden mixing:
rms(total) = 0.81326E-03 rms(broyden)= 0.81194E-03
rms(prec ) = 0.10579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5915
7.8059 4.1678 2.4998 2.4998 1.3839 1.3839 1.1687 1.1687 1.0302 1.0302
0.9764 0.9764 0.9295 0.7227 0.7227 0.6566 0.5415 0.3218 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20152.02909366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06507950
PAW double counting = 18864.22517400 -18719.74912758
entropy T*S EENTRO = 0.04951483
eigenvalues EBANDS = -2133.35951823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47573957 eV
energy without entropy = -383.52525440 energy(sigma->0) = -383.49224451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1065939E-02 (-0.4876668E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1469228 magnetization
Broyden mixing:
rms(total) = 0.55656E-03 rms(broyden)= 0.55538E-03
rms(prec ) = 0.68162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
8.0912 4.6926 2.5629 2.5629 1.6683 1.6683 1.0057 1.0057 1.0197 1.0197
1.0964 1.0964 1.0442 0.8086 0.8086 0.6504 0.6504 0.5463 0.3218 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20152.10838846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06322497
PAW double counting = 18864.31051197 -18719.83430843
entropy T*S EENTRO = 0.04947532
eigenvalues EBANDS = -2133.27955244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47680550 eV
energy without entropy = -383.52628083 energy(sigma->0) = -383.49329728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4119788E-03 (-0.1023078E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1468764 magnetization
Broyden mixing:
rms(total) = 0.36189E-03 rms(broyden)= 0.36134E-03
rms(prec ) = 0.44886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
8.3376 5.1463 2.7010 2.7010 2.0525 1.3343 1.3343 1.0820 1.0820 1.1545
1.1545 0.9695 0.9695 0.8899 0.8416 0.8416 0.6550 0.6550 0.5454 0.3218
0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20152.14448704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06298690
PAW double counting = 18864.11177101 -18719.63568507
entropy T*S EENTRO = 0.04946943
eigenvalues EBANDS = -2133.24350429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47721748 eV
energy without entropy = -383.52668691 energy(sigma->0) = -383.49370729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2456917E-03 (-0.1029198E-05)
number of electron 184.0000068 magnetization
augmentation part 6.1468709 magnetization
Broyden mixing:
rms(total) = 0.28601E-03 rms(broyden)= 0.28550E-03
rms(prec ) = 0.33709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
8.4548 5.6170 2.9470 2.5580 2.1659 1.5762 1.5762 1.2115 1.2115 1.0787
1.0787 0.9755 0.9755 0.8669 0.8669 0.9277 0.8172 0.6619 0.6619 0.5450
0.3218 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20152.17290158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06306032
PAW double counting = 18863.66268987 -18719.18660573
entropy T*S EENTRO = 0.04947462
eigenvalues EBANDS = -2133.21541224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47746317 eV
energy without entropy = -383.52693779 energy(sigma->0) = -383.49395471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9836637E-04 (-0.3104364E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1468856 magnetization
Broyden mixing:
rms(total) = 0.19385E-03 rms(broyden)= 0.19373E-03
rms(prec ) = 0.22514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7224
8.6212 5.7644 3.3250 2.6443 2.2097 1.9513 1.1575 1.1575 1.2256 1.2256
1.1592 1.1592 0.9826 0.9826 0.9709 0.9709 0.8370 0.8370 0.6574 0.6574
0.5452 0.3218 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20152.18302704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06295070
PAW double counting = 18863.70299615 -18719.22694189
entropy T*S EENTRO = 0.04947927
eigenvalues EBANDS = -2133.20525030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47756154 eV
energy without entropy = -383.52704081 energy(sigma->0) = -383.49405463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6051346E-04 (-0.2153194E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1468900 magnetization
Broyden mixing:
rms(total) = 0.99774E-04 rms(broyden)= 0.99691E-04
rms(prec ) = 0.12067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
8.6408 6.1368 3.7485 2.5845 2.3805 1.5927 1.5927 1.5007 1.3010 1.3010
1.0962 1.0962 0.9735 0.9735 0.9135 0.9135 0.9203 0.9203 0.8256 0.6594
0.6594 0.5451 0.3218 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20152.19696479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06296482
PAW double counting = 18863.61463877 -18719.13859948
entropy T*S EENTRO = 0.04947834
eigenvalues EBANDS = -2133.19137128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47762205 eV
energy without entropy = -383.52710039 energy(sigma->0) = -383.49411483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2275981E-04 (-0.1219592E-06)
number of electron 184.0000068 magnetization
augmentation part 6.1468838 magnetization
Broyden mixing:
rms(total) = 0.86601E-04 rms(broyden)= 0.86450E-04
rms(prec ) = 0.98074E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
8.6808 6.2579 3.8517 2.6372 2.3809 1.7880 1.7880 1.3719 1.1713 1.1713
0.9970 0.9970 1.0151 1.0151 1.0578 1.0578 0.9144 0.9144 0.8342 0.8342
0.6581 0.6581 0.5452 0.3218 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20152.20172487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06298241
PAW double counting = 18863.59809550 -18719.12205909
entropy T*S EENTRO = 0.04948237
eigenvalues EBANDS = -2133.18665272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47764481 eV
energy without entropy = -383.52712719 energy(sigma->0) = -383.49413894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8330631E-05 (-0.3944549E-07)
number of electron 184.0000068 magnetization
augmentation part 6.1468838 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13795.08052598
-Hartree energ DENC = -20152.20400230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06293792
PAW double counting = 18863.59276993 -18719.11671193
entropy T*S EENTRO = 0.04948638
eigenvalues EBANDS = -2133.18436472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47765314 eV
energy without entropy = -383.52713953 energy(sigma->0) = -383.49414861
--------------------------------------------------------------------------------------------------------
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 -57.6262 2 -57.4489 3 -57.9776 4 -57.6375 5 -57.5617
6 -58.0214 7 -93.0889 8 -93.5530 9 -93.0879 10 -92.8085
11 -92.7695 12 -93.1681 13 -93.5603 14 -93.1213 15 -92.8521
16 -92.8073 17 -79.3855 18 -79.7021 19 -80.4443 20 -80.2257
21 -79.4941 22 -79.7711 23 -80.5116 24 -80.2945 25 -71.9682
26 -72.2475 27 -72.2578 28 -71.9564 29 -72.1556 30 -72.3261
31 -41.7363 32 -41.6371 33 -43.4162 34 -41.2683 35 -41.2159
36 -41.3292 37 -41.7468 38 -41.7857 39 -41.7186 40 -44.8134
41 -44.8372 42 -39.7894 43 -39.7649 44 -39.7039 45 -39.7381
46 -39.7822 47 -39.8686 48 -42.9112 49 -43.0136 50 -43.0139
51 -42.8238 52 -41.7519 53 -41.6655 54 -43.5289 55 -41.3729
56 -41.3077 57 -41.4427 58 -41.7982 59 -41.8227 60 -41.7679
61 -44.8126 62 -44.6673 63 -39.9451 64 -39.8241 65 -39.8847
66 -39.8105 67 -39.7515 68 -39.8202 69 -42.9962 70 -42.9488
71 -42.9206 72 -43.0560
E-fermi : -5.1872 XC(G=0): -1.0404 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0618 2.00000
2 -25.0301 2.00000
3 -24.4957 2.00000
4 -24.4853 2.00000
5 -24.1262 2.00000
6 -24.0542 2.00000
7 -23.6178 2.00000
8 -23.5203 2.00000
9 -20.5076 2.00000
10 -20.4961 2.00000
11 -20.3230 2.00000
12 -20.3203 2.00000
13 -19.5925 2.00000
14 -19.4954 2.00000
15 -17.2752 2.00000
16 -17.2359 2.00000
17 -16.7857 2.00000
18 -16.7168 2.00000
19 -16.3842 2.00000
20 -16.3137 2.00000
21 -13.6967 2.00000
22 -13.6176 2.00000
23 -13.3584 2.00000
24 -13.2278 2.00000
25 -12.8072 2.00000
26 -12.7772 2.00000
27 -12.5626 2.00000
28 -12.5373 2.00000
29 -12.2674 2.00000
30 -12.1258 2.00000
31 -11.6918 2.00000
32 -11.6142 2.00000
33 -11.4017 2.00000
34 -11.3828 2.00000
35 -11.3523 2.00000
36 -11.3433 2.00000
37 -10.5529 2.00000
38 -10.5189 2.00000
39 -10.2286 2.00000
40 -10.1818 2.00000
41 -9.9946 2.00000
42 -9.9289 2.00000
43 -9.8446 2.00000
44 -9.7772 2.00000
45 -9.6623 2.00000
46 -9.6209 2.00000
47 -9.5624 2.00000
48 -9.4731 2.00000
49 -9.4509 2.00000
50 -9.3981 2.00000
51 -9.2668 2.00000
52 -9.1673 2.00000
53 -9.1620 2.00000
54 -9.1238 2.00000
55 -9.0862 2.00000
56 -8.9613 2.00000
57 -8.7964 2.00000
58 -8.7222 2.00000
59 -8.6602 2.00000
60 -8.6214 2.00000
61 -8.4633 2.00000
62 -8.4319 2.00000
63 -8.2187 2.00000
64 -8.1984 2.00000
65 -8.1099 2.00000
66 -8.0816 2.00000
67 -7.9315 2.00000
68 -7.9232 2.00000
69 -7.8632 2.00000
70 -7.7875 2.00000
71 -7.5525 2.00000
72 -7.4696 2.00000
73 -7.4292 2.00000
74 -7.3510 2.00000
75 -7.1949 2.00000
76 -7.1087 2.00000
77 -7.0948 2.00000
78 -7.0666 2.00000
79 -6.8690 2.00000
80 -6.8613 2.00000
81 -6.7646 2.00000
82 -6.7354 2.00000
83 -6.6954 2.00000
84 -6.5710 2.00000
85 -6.0899 2.00000
86 -6.0319 2.00000
87 -5.9678 2.00000
88 -5.9077 2.00000
89 -5.4013 2.06197
90 -5.3742 2.03399
91 -5.3550 1.99860
92 -5.3233 1.90544
93 -0.8394 -0.00000
94 -0.7530 -0.00000
95 -0.3747 -0.00000
96 -0.3518 -0.00000
97 -0.2073 -0.00000
98 -0.1119 -0.00000
99 -0.0632 -0.00000
100 -0.0363 -0.00000
101 0.1398 0.00000
102 0.2396 0.00000
103 0.2850 0.00000
104 0.3279 0.00000
105 0.3693 0.00000
106 0.4030 0.00000
107 0.5084 0.00000
108 0.5192 0.00000
109 0.5386 0.00000
110 0.5900 0.00000
111 0.6322 0.00000
112 0.6586 0.00000
113 0.6682 0.00000
114 0.6908 0.00000
115 0.7452 0.00000
116 0.7538 0.00000
117 0.7978 0.00000
118 0.8138 0.00000
119 0.8308 0.00000
120 0.8383 0.00000
121 0.9046 0.00000
122 0.9134 0.00000
123 0.9233 0.00000
124 1.0217 0.00000
125 1.0465 0.00000
126 1.0787 0.00000
127 1.0972 0.00000
128 1.1104 0.00000
129 1.1379 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
10.182 13.540 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.540 18.004 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.319 0.001 -0.003 8.451 -0.003 0.005
0.003 0.004 0.001 -4.316 0.001 -0.003 8.446 -0.002
-0.001 -0.002 -0.003 0.001 -4.312 0.005 -0.002 8.439
-0.004 -0.005 8.451 -0.003 0.005 -18.672 0.005 -0.009
-0.010 -0.013 -0.003 8.446 -0.002 0.005 -18.662 0.003
0.004 0.005 0.005 -0.002 8.439 -0.009 0.003 -18.649
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.100 0.197 -0.040 0.015 0.030 -0.007
-3.073 1.330 -0.076 -0.156 0.039 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.197 -0.156 -0.000 1.585 -0.000 -0.003 0.131 -0.002
-0.040 0.039 -0.005 -0.000 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -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 5058.52561 3576.95069 5159.59165 590.65169 -455.74856 1362.56258
Hartree 7056.43458 5707.16431 7388.60854 491.60860 -381.71845 1324.24248
E(xc) -723.72002 -723.92713 -723.74339 0.28186 -0.29522 -0.09201
Local -14106.19652-11273.75031-14514.91973 -1073.95356 815.60246 -2689.30174
n-local -65.40982 -63.36395 -64.51423 -0.08561 -0.27360 -1.75661
augment 10.93891 10.26351 10.05893 -0.37621 1.47223 -0.01694
Kinetic 2745.60733 2742.23960 2719.94326 -7.77898 20.72760 3.72158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0571683 -11.6605368 -12.2122206 0.3477903 -0.2335239 -0.6406606
in kB -1.9683938 -2.0758053 -2.1740159 0.0619135 -0.0415718 -0.1140502
external PRESSURE = -2.0727383 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.366E+02 -.896E+02 -.706E+02 0.370E+02 0.953E+02 0.759E+02 -.342E+00 -.592E+01 -.555E+01 -.261E-04 0.117E-04 0.605E-04
-.454E+02 0.148E+02 0.510E+02 0.461E+02 -.149E+02 -.541E+02 -.742E+00 0.143E+00 0.300E+01 0.477E-04 0.496E-04 -.828E-04
-.703E+02 0.254E+02 -.192E+02 0.728E+02 -.263E+02 0.209E+02 -.243E+01 0.831E+00 -.172E+01 0.120E-03 0.212E-04 -.874E-04
0.384E+02 0.422E+02 -.517E+00 -.411E+02 -.436E+02 0.152E+01 0.264E+01 0.134E+01 -.978E+00 -.138E-03 -.144E-04 -.441E-04
0.810E+01 0.479E+00 0.513E+02 -.861E+01 0.123E+01 -.536E+02 0.531E+00 -.177E+01 0.246E+01 -.891E-04 0.569E-04 -.852E-04
0.395E+02 -.356E+01 -.265E+02 -.419E+02 0.559E+01 0.267E+02 0.232E+01 -.202E+01 -.230E+00 -.247E-03 0.939E-04 -.772E-04
0.194E+02 0.562E+02 -.248E+02 -.205E+02 -.591E+02 0.252E+02 0.108E+01 0.286E+01 -.430E+00 -.152E-03 -.117E-03 -.728E-04
-.269E+02 -.588E+02 -.548E+02 0.283E+02 0.663E+02 0.567E+02 -.132E+01 -.709E+01 -.173E+01 0.734E-04 0.475E-03 0.105E-03
-.748E+02 0.575E+02 -.446E+02 0.807E+02 -.618E+02 0.461E+02 -.572E+01 0.424E+01 -.149E+01 0.370E-03 -.244E-03 0.734E-04
-.689E+02 0.115E+02 0.640E+02 0.735E+02 -.101E+02 -.682E+02 -.496E+01 -.146E+01 0.460E+01 0.704E-04 0.362E-04 -.703E-04
-.346E+02 0.828E+02 -.330E+02 0.365E+02 -.882E+02 0.373E+02 -.197E+01 0.540E+01 -.431E+01 0.176E-04 -.630E-04 0.345E-04
-----------------------------------------------------------------------------------------------
0.390E+02 -.586E+02 -.328E+02 -.426E-13 -.213E-12 -.568E-13 -.390E+02 0.586E+02 0.328E+02 -.817E-03 0.167E-02 -.334E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08070 10.58239 4.58549 -0.090496 0.047601 0.010048
7.63320 7.97504 3.85158 0.022247 0.096295 0.002553
3.72550 9.15946 3.10289 0.046580 -0.000680 0.007038
19.73146 12.73666 7.60541 -0.028611 -0.073788 0.005356
16.83402 11.57875 7.62427 -0.025870 0.009115 -0.005427
18.23264 15.47724 7.60257 -0.049101 -0.003861 0.004804
7.69133 9.83846 3.95486 0.130839 0.063393 0.005217
4.67946 10.75391 3.37327 -0.243539 0.068957 -0.061011
10.43728 10.83242 5.09642 -0.038777 -0.211256 0.059284
13.11432 9.53785 5.11072 -0.024334 0.035757 -0.075283
10.86598 8.47836 6.97143 0.055634 0.208590 -0.199737
18.54459 11.45768 6.88847 0.100972 -0.087641 0.026035
19.65950 14.46677 6.92952 -0.060523 0.002074 0.085470
19.45428 8.40190 6.83148 0.054731 0.133089 0.116577
17.50847 6.37513 5.77973 0.024636 0.166321 -0.046533
17.35113 7.29174 8.68839 0.176819 0.095263 0.580059
8.07276 10.50591 2.48898 -0.066458 -0.021024 0.004382
8.88928 10.24733 5.02224 0.113051 0.035617 -0.038835
5.40683 11.27312 1.95522 0.137327 -0.113032 0.173165
3.60611 11.97553 3.77506 0.768614 0.065542 -0.303906
18.47574 11.62293 5.24355 0.012875 0.008412 -0.000561
19.13677 9.95857 7.25587 -0.029083 0.125091 -0.047914
19.52725 14.25137 5.27525 0.051521 0.069658 -0.113853
21.08570 15.29128 7.16848 0.077629 0.270370 0.198210
11.47833 9.56475 5.72610 0.022308 0.130746 -0.081711
9.99664 9.24284 8.24269 -0.317802 -0.039219 -0.051055
13.77921 11.13622 5.19621 -0.290335 -0.037577 0.815124
18.09622 7.36468 7.11338 -0.013624 -0.159827 -0.389822
18.41655 7.67328 10.00766 -0.482912 -0.389976 -0.408497
18.55277 5.12156 5.21803 0.377547 0.086680 -0.347053
5.72919 10.01008 5.46213 0.011256 0.023776 -0.011366
6.31284 11.60273 4.94367 0.016161 -0.051443 -0.001037
7.30372 10.90382 2.02688 0.039153 -0.011121 0.012629
7.47845 7.52188 4.83985 -0.012468 -0.045045 0.052003
8.58451 7.59637 3.45123 0.025934 -0.022702 -0.011747
6.83040 7.63706 3.18285 -0.054486 -0.042480 -0.043486
2.92814 9.28357 2.35097 0.060045 0.001605 0.047761
3.26006 8.80505 4.03793 0.013111 0.014009 -0.042107
4.40068 8.36219 2.74994 -0.057677 0.036695 0.013892
4.85439 11.73167 1.30855 -0.123661 0.092668 -0.119972
2.76733 11.73110 4.16261 -0.608531 -0.192050 0.285582
10.93351 11.22869 3.74660 -0.018900 -0.002212 0.042266
10.40006 12.00648 6.01679 0.004349 -0.004580 -0.019826
13.83354 8.48819 5.90176 -0.004438 0.022217 -0.023257
13.17698 9.19146 3.65072 -0.007081 0.016961 0.125432
9.92730 7.50553 6.36089 -0.083812 -0.099439 -0.031774
12.04825 7.80388 7.55300 0.116393 -0.090827 0.070663
9.04258 9.56807 8.08022 0.142613 -0.052988 0.021836
10.47177 9.84691 8.90232 0.092672 0.120076 0.133976
14.45959 11.42787 4.51061 0.276358 0.139185 -0.214415
13.94943 11.57676 6.11413 -0.044968 -0.220286 -0.572173
19.60960 12.76713 8.70213 -0.007795 0.009197 -0.007964
20.75187 12.35572 7.42069 0.004801 0.020395 -0.014634
18.84945 12.46843 4.91558 -0.011779 -0.017411 0.005361
16.84138 11.38076 8.70634 -0.019556 -0.000119 0.006534
16.17488 10.83815 7.14557 -0.008615 0.001714 0.018560
16.40035 12.57749 7.45903 -0.005484 -0.011722 0.009142
18.20900 16.48602 7.15778 -0.000696 -0.045769 0.036744
18.29513 15.58663 8.69917 -0.013843 0.002906 -0.082512
17.27032 14.99036 7.37143 0.058425 0.044611 0.032490
19.77562 14.99811 4.70463 -0.022204 -0.069481 0.045777
21.09703 15.99689 7.84167 -0.012997 -0.220697 -0.213753
19.80346 8.30598 5.38384 -0.010465 -0.021526 -0.046041
20.62737 7.99800 7.65636 0.030237 -0.021802 0.000716
16.25510 5.73941 6.27020 -0.034211 -0.005769 0.027906
17.26366 7.23907 4.58218 0.019825 -0.061336 0.100309
16.23656 8.27693 8.79593 -0.035833 0.005691 -0.004930
16.84412 5.90244 8.87960 -0.009363 -0.011691 -0.017267
18.60641 8.63689 10.23110 0.092243 0.395674 0.094772
19.22008 7.08885 10.20381 0.156525 -0.086943 0.041550
19.30037 5.34420 4.54661 -0.363018 -0.093852 0.318818
18.84186 4.36606 5.83458 -0.000085 -0.024778 0.011418
-----------------------------------------------------------------------------------
total drift: 0.014171 -0.010693 0.001361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4776531449 eV
energy without entropy= -383.5271395264 energy(sigma->0) = -383.49414861
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.508 0.017 2.197
3 0.671 1.500 0.017 2.188
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.195
6 0.671 1.501 0.017 2.189
7 0.667 0.959 0.332 1.958
8 0.672 0.953 0.314 1.939
9 0.677 0.955 0.261 1.892
10 0.677 0.977 0.235 1.890
11 0.680 0.986 0.237 1.903
12 0.666 0.958 0.333 1.957
13 0.673 0.961 0.320 1.954
14 0.674 0.968 0.276 1.918
15 0.678 0.979 0.234 1.892
16 0.679 0.979 0.236 1.895
17 1.244 2.948 0.010 4.202
18 1.236 2.967 0.005 4.208
19 1.241 2.956 0.010 4.207
20 1.244 2.950 0.011 4.205
21 1.244 2.948 0.010 4.202
22 1.234 2.975 0.005 4.214
23 1.242 2.953 0.010 4.204
24 1.245 2.942 0.010 4.197
25 0.974 2.188 0.006 3.167
26 0.963 2.238 0.014 3.215
27 0.963 2.230 0.014 3.207
28 0.975 2.201 0.006 3.181
29 0.962 2.241 0.014 3.217
30 0.964 2.228 0.014 3.205
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.159 0.006 0.000 0.166
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 0.150 0.001 0.000 0.151
46 0.153 0.001 0.000 0.154
47 0.153 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.167
50 0.162 0.004 0.000 0.167
51 0.157 0.004 0.000 0.161
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 0.163
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 0.153 0.006 0.000 0.159
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.164 0.004 0.000 0.168
70 0.162 0.004 0.000 0.167
71 0.158 0.004 0.000 0.162
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.75 3.02 91.86
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 671.716
User time (sec): 604.486
System time (sec): 67.229
Elapsed time (sec): 674.508
Maximum memory used (kb): 1307664.
Average memory used (kb): N/A
Minor page faults: 410507
Major page faults: 0
Voluntary context switches: 12238