iterations/neb0_image02_iter66_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 11:48:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.309- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.398 0.262- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.127 0.457 0.212- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.559 0.579 0.507- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.616 0.573 0.456- 22 1.64 21 1.66 5 1.87 4 1.89
13 0.652 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.320 0.381- 65 1.49 66 1.49 30 1.74 28 1.74
16 0.576 0.365 0.576- 67 1.50 68 1.50 29 1.69 28 1.77
17 0.272 0.523 0.169- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.182 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.258- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.64
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.472- 62 0.97 13 1.67
25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.72
27 0.462 0.555 0.349- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.74 16 1.77
29 0.611 0.384 0.661- 69 1.02 70 1.03 16 1.69
30 0.615 0.256 0.342- 72 1.01 71 1.02 15 1.74
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.247 0.544 0.139- 17 0.98
34 0.252 0.375 0.328- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.417 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.396- 10 1.50
45 0.441 0.458 0.247- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.570 0.304- 27 1.02
51 0.467 0.578 0.409- 27 1.02
52 0.652 0.639 0.576- 4 1.10
53 0.690 0.620 0.489- 4 1.11
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.571 0.579- 5 1.10
56 0.537 0.541 0.476- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.781 0.575- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.518- 24 0.97
63 0.658 0.416 0.355- 14 1.50
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.289 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.49
67 0.538 0.413 0.583- 16 1.50
68 0.560 0.295 0.587- 16 1.50
69 0.617 0.433 0.678- 29 1.02
70 0.638 0.355 0.677- 29 1.03
71 0.640 0.267 0.297- 30 1.02
72 0.624 0.218 0.382- 30 1.01
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)
0.205456550 0.528990610 0.309424190
0.256954400 0.398194130 0.262037040
0.126705280 0.457485520 0.211528250
0.655419160 0.637885210 0.502581910
0.558903870 0.579255840 0.506678910
0.604919840 0.774784580 0.502603530
0.259114250 0.491291080 0.268042430
0.158414250 0.537083440 0.229123440
0.350678350 0.541219630 0.344747170
0.439658370 0.475811490 0.343925090
0.365368820 0.423852990 0.468999340
0.615788660 0.573432590 0.456366520
0.652485660 0.724391040 0.457578820
0.646328940 0.421071600 0.451821090
0.581010610 0.319944210 0.380505430
0.576440000 0.364610630 0.576145090
0.271639350 0.522823200 0.169306890
0.299458570 0.512156010 0.338590430
0.182378780 0.562823450 0.134228080
0.123236350 0.598039840 0.257734720
0.611734750 0.582029100 0.346748170
0.636021530 0.499013400 0.479394720
0.648124350 0.713134080 0.347130790
0.699906030 0.766429400 0.472055560
0.385596490 0.478438230 0.386417080
0.335733070 0.461122090 0.554086260
0.461852620 0.555419110 0.349132600
0.600889110 0.368315580 0.468528010
0.611198630 0.384121450 0.661059970
0.615193490 0.256166430 0.341537100
0.193769970 0.500906550 0.368307160
0.213292460 0.579984180 0.333002510
0.246502330 0.544398680 0.139131630
0.251511030 0.374872410 0.327540180
0.288589040 0.378965500 0.235327580
0.230200310 0.381633930 0.216907000
0.100390380 0.464115990 0.161093750
0.110854800 0.439877610 0.273453120
0.148974360 0.417489830 0.188003670
0.163706990 0.586385290 0.091819150
0.094777390 0.585257730 0.283047700
0.367407930 0.561736980 0.255239720
0.349350960 0.599894360 0.406116060
0.463667760 0.423183740 0.396178830
0.441402230 0.457883260 0.247333300
0.334171320 0.374688960 0.428043380
0.404892170 0.389793200 0.507947280
0.304050190 0.476972460 0.542021200
0.351096120 0.492425060 0.597791560
0.485267520 0.570070910 0.304264630
0.466553450 0.578483790 0.408900360
0.651626140 0.639112420 0.575696500
0.689584760 0.619672420 0.489296680
0.624892980 0.623536070 0.323785190
0.558789730 0.570546670 0.579147620
0.537480460 0.541193630 0.475526950
0.543974960 0.628556470 0.493889730
0.604199810 0.825155130 0.473034230
0.607126920 0.780550800 0.575487920
0.572776150 0.750756410 0.487880790
0.656584370 0.750165050 0.308921120
0.700456070 0.800768210 0.517760710
0.657649430 0.415873760 0.354778200
0.685428420 0.400629960 0.506431750
0.539172260 0.288606190 0.413801290
0.573081230 0.363119480 0.300944290
0.538372780 0.412678650 0.582596650
0.559616330 0.294540360 0.587406280
0.617174650 0.432919420 0.677803620
0.638453520 0.355274130 0.676628080
0.639843070 0.267290760 0.297488450
0.624355020 0.218000560 0.381973910
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)
0.20545655 0.52899061 0.30942419
0.25695440 0.39819413 0.26203704
0.12670528 0.45748552 0.21152825
0.65541916 0.63788521 0.50258191
0.55890387 0.57925584 0.50667891
0.60491984 0.77478458 0.50260353
0.25911425 0.49129108 0.26804243
0.15841425 0.53708344 0.22912344
0.35067835 0.54121963 0.34474717
0.43965837 0.47581149 0.34392509
0.36536882 0.42385299 0.46899934
0.61578866 0.57343259 0.45636652
0.65248566 0.72439104 0.45757882
0.64632894 0.42107160 0.45182109
0.58101061 0.31994421 0.38050543
0.57644000 0.36461063 0.57614509
0.27163935 0.52282320 0.16930689
0.29945857 0.51215601 0.33859043
0.18237878 0.56282345 0.13422808
0.12323635 0.59803984 0.25773472
0.61173475 0.58202910 0.34674817
0.63602153 0.49901340 0.47939472
0.64812435 0.71313408 0.34713079
0.69990603 0.76642940 0.47205556
0.38559649 0.47843823 0.38641708
0.33573307 0.46112209 0.55408626
0.46185262 0.55541911 0.34913260
0.60088911 0.36831558 0.46852801
0.61119863 0.38412145 0.66105997
0.61519349 0.25616643 0.34153710
0.19376997 0.50090655 0.36830716
0.21329246 0.57998418 0.33300251
0.24650233 0.54439868 0.13913163
0.25151103 0.37487241 0.32754018
0.28858904 0.37896550 0.23532758
0.23020031 0.38163393 0.21690700
0.10039038 0.46411599 0.16109375
0.11085480 0.43987761 0.27345312
0.14897436 0.41748983 0.18800367
0.16370699 0.58638529 0.09181915
0.09477739 0.58525773 0.28304770
0.36740793 0.56173698 0.25523972
0.34935096 0.59989436 0.40611606
0.46366776 0.42318374 0.39617883
0.44140223 0.45788326 0.24733330
0.33417132 0.37468896 0.42804338
0.40489217 0.38979320 0.50794728
0.30405019 0.47697246 0.54202120
0.35109612 0.49242506 0.59779156
0.48526752 0.57007091 0.30426463
0.46655345 0.57848379 0.40890036
0.65162614 0.63911242 0.57569650
0.68958476 0.61967242 0.48929668
0.62489298 0.62353607 0.32378519
0.55878973 0.57054667 0.57914762
0.53748046 0.54119363 0.47552695
0.54397496 0.62855647 0.49388973
0.60419981 0.82515513 0.47303423
0.60712692 0.78055080 0.57548792
0.57277615 0.75075641 0.48788079
0.65658437 0.75016505 0.30892112
0.70045607 0.80076821 0.51776071
0.65764943 0.41587376 0.35477820
0.68542842 0.40062996 0.50643175
0.53917226 0.28860619 0.41380129
0.57308123 0.36311948 0.30094429
0.53837278 0.41267865 0.58259665
0.55961633 0.29454036 0.58740628
0.61717465 0.43291942 0.67780362
0.63845352 0.35527413 0.67662808
0.63984307 0.26729076 0.29748845
0.62435502 0.21800056 0.38197391
position of ions in cartesian coordinates (Angst):
6.16369650 10.57981220 4.64136285
7.70863200 7.96388260 3.93055560
3.80115840 9.14971040 3.17292375
19.66257480 12.75770420 7.53872865
16.76711610 11.58511680 7.60018365
18.14759520 15.49569160 7.53905295
7.77342750 9.82582160 4.02063645
4.75242750 10.74166880 3.43685160
10.52035050 10.82439260 5.17120755
13.18975110 9.51622980 5.15887635
10.96106460 8.47705980 7.03499010
18.47365980 11.46865180 6.84549780
19.57456980 14.48782080 6.86368230
19.38986820 8.42143200 6.77731635
17.43031830 6.39888420 5.70758145
17.29320000 7.29221260 8.64217635
8.14918050 10.45646400 2.53960335
8.98375710 10.24312020 5.07885645
5.47136340 11.25646900 2.01342120
3.69709050 11.96079680 3.86602080
18.35204250 11.64058200 5.20122255
19.08064590 9.98026800 7.19092080
19.44373050 14.26268160 5.20696185
20.99718090 15.32858800 7.08083340
11.56789470 9.56876460 5.79625620
10.07199210 9.22244180 8.31129390
13.85557860 11.10838220 5.23698900
18.02667330 7.36631160 7.02792015
18.33595890 7.68242900 9.91589955
18.45580470 5.12332860 5.12305650
5.81309910 10.01813100 5.52460740
6.39877380 11.59968360 4.99503765
7.39506990 10.88797360 2.08697445
7.54533090 7.49744820 4.91310270
8.65767120 7.57931000 3.52991370
6.90600930 7.63267860 3.25360500
3.01171140 9.28231980 2.41640625
3.32564400 8.79755220 4.10179680
4.46923080 8.34979660 2.82005505
4.91120970 11.72770580 1.37728725
2.84332170 11.70515460 4.24571550
11.02223790 11.23473960 3.82859580
10.48052880 11.99788720 6.09174090
13.91003280 8.46367480 5.94268245
13.24206690 9.15766520 3.70999950
10.02513960 7.49377920 6.42065070
12.14676510 7.79586400 7.61920920
9.12150570 9.53944920 8.13031800
10.53288360 9.84850120 8.96687340
14.55802560 11.40141820 4.56396945
13.99660350 11.56967580 6.13350540
19.54878420 12.78224840 8.63544750
20.68754280 12.39344840 7.33945020
18.74678940 12.47072140 4.85677785
16.76369190 11.41093340 8.68721430
16.12441380 10.82387260 7.13290425
16.31924880 12.57112940 7.40834595
18.12599430 16.50310260 7.09551345
18.21380760 15.61101600 8.63231880
17.18328450 15.01512820 7.31821185
19.69753110 15.00330100 4.63381680
21.01368210 16.01536420 7.76641065
19.72948290 8.31747520 5.32167300
20.56285260 8.01259920 7.59647625
16.17516780 5.77212380 6.20701935
17.19243690 7.26238960 4.51416435
16.15118340 8.25357300 8.73894975
16.78848990 5.89080720 8.81109420
18.51523950 8.65838840 10.16705430
19.15360560 7.10548260 10.14942120
19.19529210 5.34581520 4.46232675
18.73065060 4.36001120 5.72960865
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2389
Maximum index for augmentation-charges 1426 (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) : 0.1447724E+04 (-0.4419269E+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 = 13979.18093280
-Hartree energ DENC = -19497.80998931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73634826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00638476
eigenvalues EBANDS = -1103.23974637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.72388234 eV
energy without entropy = 1447.71749757 energy(sigma->0) = 1447.72175408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223802E+04 (-0.1146842E+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 = 13979.18093280
-Hartree energ DENC = -19497.80998931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73634826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05155998
eigenvalues EBANDS = -2327.08708418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.92171974 eV
energy without entropy = 223.87015976 energy(sigma->0) = 223.90453308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5869961E+03 (-0.5838370E+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 = 13979.18093280
-Hartree energ DENC = -19497.80998931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73634826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03284639
eigenvalues EBANDS = -2914.06443456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.07434423 eV
energy without entropy = -363.10719062 energy(sigma->0) = -363.08529303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7039415E+02 (-0.7015052E+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 = 13979.18093280
-Hartree energ DENC = -19497.80998931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73634826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03881370
eigenvalues EBANDS = -2984.46455494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46849729 eV
energy without entropy = -433.50731100 energy(sigma->0) = -433.48143519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573213E+01 (-0.1570706E+01)
number of electron 183.9999996 magnetization
augmentation part 8.2862360 magnetization
Broyden mixing:
rms(total) = 0.42622E+01 rms(broyden)= 0.42597E+01
rms(prec ) = 0.44223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -19497.80998931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73634826
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03897542
eigenvalues EBANDS = -2986.03793011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04171075 eV
energy without entropy = -435.08068617 energy(sigma->0) = -435.05470255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596991E+02 (-0.1481542E+02)
number of electron 184.0000002 magnetization
augmentation part 6.3913462 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -19926.73762724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04962769
PAW double counting = 10126.10060057 -9980.61118396
entropy T*S EENTRO = 0.04512947
eigenvalues EBANDS = -2531.34098240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07179748 eV
energy without entropy = -389.11692695 energy(sigma->0) = -389.08684064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470625E+01 (-0.1362553E+01)
number of electron 184.0000005 magnetization
augmentation part 6.0999821 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20069.63100101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26062721
PAW double counting = 15020.53262488 -14875.76388322
entropy T*S EENTRO = 0.02504943
eigenvalues EBANDS = -2392.44722812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60117244 eV
energy without entropy = -385.62622186 energy(sigma->0) = -385.60952225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1484261E+01 (-0.2062929E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1952530 magnetization
Broyden mixing:
rms(total) = 0.42977E+00 rms(broyden)= 0.42971E+00
rms(prec ) = 0.44903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
2.2826 1.0760 1.0760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20142.90266174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25282807
PAW double counting = 17246.46188373 -17101.90254305
entropy T*S EENTRO = 0.03854827
eigenvalues EBANDS = -2321.48760463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11691096 eV
energy without entropy = -384.15545922 energy(sigma->0) = -384.12976038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5447818E+00 (-0.1401653E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1667830 magnetization
Broyden mixing:
rms(total) = 0.13280E+00 rms(broyden)= 0.13264E+00
rms(prec ) = 0.15190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
2.2789 1.1247 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20226.32163026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47998191
PAW double counting = 18944.40832743 -18800.15797209
entropy T*S EENTRO = 0.02641494
eigenvalues EBANDS = -2241.42988951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57212918 eV
energy without entropy = -383.59854412 energy(sigma->0) = -383.58093416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5376939E-01 (-0.4498222E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1601418 magnetization
Broyden mixing:
rms(total) = 0.10095E+00 rms(broyden)= 0.10077E+00
rms(prec ) = 0.11771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.3077 1.1130 1.0070 0.7880 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20242.34702366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86202738
PAW double counting = 18981.04872998 -18836.76235513
entropy T*S EENTRO = 0.02990695
eigenvalues EBANDS = -2225.77228371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51835978 eV
energy without entropy = -383.54826674 energy(sigma->0) = -383.52832877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3958413E-01 (-0.1089964E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1559544 magnetization
Broyden mixing:
rms(total) = 0.72813E-01 rms(broyden)= 0.72723E-01
rms(prec ) = 0.89622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
2.2259 1.4582 1.1149 1.1149 0.8419 0.5446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20251.83404851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08755952
PAW double counting = 19013.72979549 -18869.42107380
entropy T*S EENTRO = 0.03819825
eigenvalues EBANDS = -2216.50184499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47877565 eV
energy without entropy = -383.51697390 energy(sigma->0) = -383.49150840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1069916E-01 (-0.1090512E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1574258 magnetization
Broyden mixing:
rms(total) = 0.87374E-01 rms(broyden)= 0.87187E-01
rms(prec ) = 0.10009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.0769 1.8886 1.0627 1.0627 0.7443 0.7443 0.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20269.75449629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37723604
PAW double counting = 19000.08740481 -18855.71351432
entropy T*S EENTRO = 0.03764922
eigenvalues EBANDS = -2198.92499436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46807650 eV
energy without entropy = -383.50572571 energy(sigma->0) = -383.48062624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1917969E-01 (-0.1087563E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1543483 magnetization
Broyden mixing:
rms(total) = 0.58353E-01 rms(broyden)= 0.58148E-01
rms(prec ) = 0.71123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
2.1512 2.1512 1.0618 1.0618 0.8571 0.8571 0.4504 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20276.62821730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50099834
PAW double counting = 18991.59102053 -18847.20338710
entropy T*S EENTRO = 0.04052296
eigenvalues EBANDS = -2192.17247263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44889680 eV
energy without entropy = -383.48941976 energy(sigma->0) = -383.46240446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1168971E-01 (-0.3089821E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1512904 magnetization
Broyden mixing:
rms(total) = 0.24090E-01 rms(broyden)= 0.23975E-01
rms(prec ) = 0.36549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
2.6786 2.6786 1.1108 1.1108 0.9266 0.8726 0.8726 0.4442 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20288.44982200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69480503
PAW double counting = 18981.15483208 -18836.74166902
entropy T*S EENTRO = 0.03742618
eigenvalues EBANDS = -2180.55541776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43720709 eV
energy without entropy = -383.47463327 energy(sigma->0) = -383.44968248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1541644E-02 (-0.1688161E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1497652 magnetization
Broyden mixing:
rms(total) = 0.31458E-01 rms(broyden)= 0.31396E-01
rms(prec ) = 0.38028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
3.0706 2.5429 1.1151 1.1151 1.0861 0.9118 0.9118 0.5955 0.4608 0.4608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20307.57212207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96987948
PAW double counting = 18958.07305686 -18813.62069202
entropy T*S EENTRO = 0.03728186
eigenvalues EBANDS = -2161.74570796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43566545 eV
energy without entropy = -383.47294731 energy(sigma->0) = -383.44809273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5547235E-02 (-0.1264637E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1496170 magnetization
Broyden mixing:
rms(total) = 0.36568E-01 rms(broyden)= 0.36481E-01
rms(prec ) = 0.41770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
3.3490 2.5120 1.1143 1.1143 1.0701 0.9500 0.9500 0.6498 0.4938 0.4938
0.4519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20314.14207402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03859141
PAW double counting = 18947.39472169 -18802.93790699
entropy T*S EENTRO = 0.03909994
eigenvalues EBANDS = -2155.25628311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44121268 eV
energy without entropy = -383.48031262 energy(sigma->0) = -383.45424599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4314471E-02 (-0.2094749E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1485349 magnetization
Broyden mixing:
rms(total) = 0.12299E-01 rms(broyden)= 0.12188E-01
rms(prec ) = 0.16806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
3.8956 2.4568 1.7188 1.1155 1.1155 0.9429 0.9429 0.8657 0.8657 0.4777
0.4777 0.4625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20319.66348824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08469850
PAW double counting = 18935.31693111 -18790.85598582
entropy T*S EENTRO = 0.03748650
eigenvalues EBANDS = -2149.78780761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44552715 eV
energy without entropy = -383.48301365 energy(sigma->0) = -383.45802265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1311047E-01 (-0.4508370E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1476137 magnetization
Broyden mixing:
rms(total) = 0.16564E-01 rms(broyden)= 0.16500E-01
rms(prec ) = 0.18853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
4.4435 2.5085 2.1836 1.2321 0.9838 0.9838 1.0334 1.0334 0.7496 0.7496
0.4755 0.4755 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20328.10283473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14204715
PAW double counting = 18925.77530616 -18781.31388217
entropy T*S EENTRO = 0.03782782
eigenvalues EBANDS = -2141.41974025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45863763 eV
energy without entropy = -383.49646545 energy(sigma->0) = -383.47124690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8287734E-02 (-0.1538976E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1481760 magnetization
Broyden mixing:
rms(total) = 0.52594E-02 rms(broyden)= 0.52172E-02
rms(prec ) = 0.67176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
5.3973 2.5293 2.5293 1.0260 1.0260 1.1830 1.1830 1.1698 0.7997 0.7997
0.8388 0.4753 0.4753 0.4685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20332.10795482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14906722
PAW double counting = 18920.43330868 -18775.97046659
entropy T*S EENTRO = 0.03774958
eigenvalues EBANDS = -2137.43126783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46692536 eV
energy without entropy = -383.50467494 energy(sigma->0) = -383.47950855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8070510E-02 (-0.8677493E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1483299 magnetization
Broyden mixing:
rms(total) = 0.84237E-02 rms(broyden)= 0.84134E-02
rms(prec ) = 0.95281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
6.0827 2.8836 2.4779 1.2416 1.2416 1.2487 0.9836 0.9836 0.9274 0.9274
0.7471 0.7471 0.4755 0.4755 0.4627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20334.76889382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15264156
PAW double counting = 18924.21361476 -18779.75016130
entropy T*S EENTRO = 0.03796397
eigenvalues EBANDS = -2134.78279945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47499587 eV
energy without entropy = -383.51295984 energy(sigma->0) = -383.48765053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4206674E-02 (-0.2732468E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1480789 magnetization
Broyden mixing:
rms(total) = 0.33589E-02 rms(broyden)= 0.33440E-02
rms(prec ) = 0.39244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
6.5849 2.9580 2.4223 1.4774 1.4774 1.2546 1.0220 1.0220 1.0040 1.0040
0.7910 0.7910 0.7302 0.4754 0.4754 0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20335.75286097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14973883
PAW double counting = 18927.84246028 -18783.37875103
entropy T*S EENTRO = 0.03769074
eigenvalues EBANDS = -2133.80011880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47920254 eV
energy without entropy = -383.51689329 energy(sigma->0) = -383.49176613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3680660E-02 (-0.2378170E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1480769 magnetization
Broyden mixing:
rms(total) = 0.23013E-02 rms(broyden)= 0.22927E-02
rms(prec ) = 0.27671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
6.9723 3.1569 2.3867 1.6216 1.6216 1.2337 1.1216 1.1216 0.9644 0.9644
0.7710 0.7710 0.8197 0.8197 0.4754 0.4754 0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.24267541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14426122
PAW double counting = 18930.72750106 -18786.26226467
entropy T*S EENTRO = 0.03763444
eigenvalues EBANDS = -2133.30997824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48288320 eV
energy without entropy = -383.52051764 energy(sigma->0) = -383.49542802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2720520E-02 (-0.1133348E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1479847 magnetization
Broyden mixing:
rms(total) = 0.14775E-02 rms(broyden)= 0.14765E-02
rms(prec ) = 0.17679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5895
7.5158 3.6576 2.4079 2.4079 1.2928 1.2928 1.2139 1.2139 0.9946 0.9946
0.7842 0.7842 0.8880 0.8880 0.8610 0.4754 0.4754 0.4639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.51558831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14048409
PAW double counting = 18934.19514360 -18789.72967343
entropy T*S EENTRO = 0.03763935
eigenvalues EBANDS = -2133.03624742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48560372 eV
energy without entropy = -383.52324307 energy(sigma->0) = -383.49815017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1820416E-02 (-0.8776973E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1478667 magnetization
Broyden mixing:
rms(total) = 0.12168E-02 rms(broyden)= 0.12165E-02
rms(prec ) = 0.14004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
7.6387 4.0542 2.4480 2.4480 1.5163 1.5163 1.1833 1.1833 0.9883 0.9883
0.9870 0.9870 0.7790 0.7790 0.9200 0.8425 0.4754 0.4754 0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.67577118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13670670
PAW double counting = 18935.54178953 -18791.07634165
entropy T*S EENTRO = 0.03761847
eigenvalues EBANDS = -2132.87406441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48742414 eV
energy without entropy = -383.52504261 energy(sigma->0) = -383.49996363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8379072E-03 (-0.3370504E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1478079 magnetization
Broyden mixing:
rms(total) = 0.71106E-03 rms(broyden)= 0.70886E-03
rms(prec ) = 0.82897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6713
8.1264 4.6687 2.5571 2.5571 1.5693 1.5693 1.2503 1.2503 0.9899 0.9899
1.0677 1.0677 1.0973 0.7832 0.7832 0.8416 0.8416 0.4754 0.4754 0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.72684597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13544799
PAW double counting = 18934.63479038 -18790.16962430
entropy T*S EENTRO = 0.03764601
eigenvalues EBANDS = -2132.82231456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48826205 eV
energy without entropy = -383.52590806 energy(sigma->0) = -383.50081072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4436530E-03 (-0.1739177E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1478355 magnetization
Broyden mixing:
rms(total) = 0.48572E-03 rms(broyden)= 0.48514E-03
rms(prec ) = 0.55396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6905
8.1955 5.0021 2.5608 2.5608 1.9575 1.9575 1.1855 1.1855 1.2279 0.9809
0.9809 1.0877 1.0877 0.7814 0.7814 0.8669 0.8669 0.8191 0.4754 0.4754
0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.77653382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13474313
PAW double counting = 18934.40387795 -18789.93867160
entropy T*S EENTRO = 0.03765985
eigenvalues EBANDS = -2132.77241960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48870570 eV
energy without entropy = -383.52636554 energy(sigma->0) = -383.50125898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1764078E-03 (-0.5871456E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1478663 magnetization
Broyden mixing:
rms(total) = 0.47420E-03 rms(broyden)= 0.47279E-03
rms(prec ) = 0.53747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
8.3271 5.3011 2.6942 2.6942 1.9623 1.9623 1.1643 1.1643 1.1840 1.1840
1.1895 0.9749 0.9749 0.4754 0.4754 0.7817 0.7817 0.9765 0.9765 0.8291
0.8291 0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.80033685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13470211
PAW double counting = 18934.12368387 -18789.65859760
entropy T*S EENTRO = 0.03766467
eigenvalues EBANDS = -2132.74863670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48888211 eV
energy without entropy = -383.52654678 energy(sigma->0) = -383.50143700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1162701E-03 (-0.4442376E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1478662 magnetization
Broyden mixing:
rms(total) = 0.22428E-03 rms(broyden)= 0.22351E-03
rms(prec ) = 0.25631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
8.4706 5.4334 2.9944 2.5716 2.0992 1.6534 1.6534 1.2230 1.2230 0.9791
0.9791 1.1020 1.1020 1.0404 1.0404 0.7816 0.7816 0.9096 0.8600 0.8600
0.4754 0.4754 0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.81136148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13465854
PAW double counting = 18933.44018281 -18788.97517422
entropy T*S EENTRO = 0.03765052
eigenvalues EBANDS = -2132.73759294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48899838 eV
energy without entropy = -383.52664889 energy(sigma->0) = -383.50154855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4734323E-04 (-0.2717707E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1478527 magnetization
Broyden mixing:
rms(total) = 0.27799E-03 rms(broyden)= 0.27756E-03
rms(prec ) = 0.30473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
8.5832 5.8522 3.2648 2.5900 1.8462 1.8462 1.7422 1.1120 1.1120 1.2056
1.2056 0.9907 0.9907 1.1062 1.1062 0.4754 0.4754 0.7821 0.7821 0.9980
0.9980 0.8383 0.8383 0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.82225526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13481847
PAW double counting = 18933.41927843 -18788.95426976
entropy T*S EENTRO = 0.03764750
eigenvalues EBANDS = -2132.72690350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48904572 eV
energy without entropy = -383.52669323 energy(sigma->0) = -383.50159489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4106869E-04 (-0.1308167E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1478528 magnetization
Broyden mixing:
rms(total) = 0.15536E-03 rms(broyden)= 0.15513E-03
rms(prec ) = 0.16995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7317
8.7135 6.0633 3.5331 2.4004 2.4004 1.7194 1.7194 1.2263 1.2263 1.2350
1.2350 0.9795 0.9795 1.1637 1.0875 1.0875 0.4754 0.4754 0.7817 0.7817
0.4640 0.9121 0.9121 0.8598 0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.83183819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13479362
PAW double counting = 18933.49237834 -18789.02735917
entropy T*S EENTRO = 0.03765133
eigenvalues EBANDS = -2132.71735113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48908679 eV
energy without entropy = -383.52673812 energy(sigma->0) = -383.50163723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1795152E-04 (-0.1287411E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1478603 magnetization
Broyden mixing:
rms(total) = 0.98808E-04 rms(broyden)= 0.98678E-04
rms(prec ) = 0.11034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7295
8.7225 6.2274 3.6863 2.4747 2.4747 1.9508 1.9508 1.1646 1.1646 1.1096
1.1096 1.1450 1.1450 0.9873 0.9873 0.4754 0.4754 0.4640 0.7818 0.7818
1.0920 1.0076 1.0076 0.8982 0.8413 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.83776670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13483216
PAW double counting = 18933.55928030 -18789.09424383
entropy T*S EENTRO = 0.03765224
eigenvalues EBANDS = -2132.71149730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48910474 eV
energy without entropy = -383.52675698 energy(sigma->0) = -383.50165549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1402790E-04 (-0.4994216E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1478570 magnetization
Broyden mixing:
rms(total) = 0.10832E-03 rms(broyden)= 0.10804E-03
rms(prec ) = 0.11768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7637
8.8316 6.6009 4.1460 2.6176 2.6176 1.8180 1.8180 1.6937 1.1318 1.1318
1.1370 1.1370 1.2422 1.2422 0.9770 0.9770 0.4754 0.4754 1.0285 1.0285
0.7818 0.7818 0.8941 0.8941 0.8379 0.8379 0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.83940454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13485424
PAW double counting = 18933.64710038 -18789.18205938
entropy T*S EENTRO = 0.03765153
eigenvalues EBANDS = -2132.70989938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48911877 eV
energy without entropy = -383.52677029 energy(sigma->0) = -383.50166928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8038734E-05 (-0.3250184E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1478570 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.18093280
-Hartree energ DENC = -20336.84147019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13480655
PAW double counting = 18933.63579970 -18789.17076063
entropy T*S EENTRO = 0.03765259
eigenvalues EBANDS = -2132.70779323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48912681 eV
energy without entropy = -383.52677940 energy(sigma->0) = -383.50167767
--------------------------------------------------------------------------------------------------------
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 -57.5810 2 -57.4077 3 -57.9655 4 -57.6760 5 -57.5719
6 -58.0269 7 -93.0656 8 -93.5159 9 -92.9901 10 -92.7219
11 -92.7054 12 -93.2010 13 -93.5862 14 -93.1747 15 -92.7670
16 -92.9062 17 -79.3770 18 -79.6721 19 -80.4105 20 -80.2372
21 -79.4996 22 -79.8829 23 -80.4883 24 -80.3106 25 -71.8945
26 -72.1425 27 -72.1872 28 -71.9440 29 -72.5497 30 -72.1980
31 -41.6981 32 -41.6042 33 -43.4370 34 -41.2067 35 -41.1686
36 -41.2669 37 -41.7611 38 -41.7958 39 -41.7306 40 -44.7439
41 -44.6856 42 -39.6828 43 -39.6807 44 -39.6252 45 -39.7012
46 -39.6610 47 -39.7621 48 -42.8420 49 -42.8746 50 -42.8727
51 -42.9023 52 -41.7994 53 -41.6974 54 -43.5272 55 -41.3837
56 -41.3140 57 -41.4641 58 -41.8185 59 -41.8555 60 -41.7999
61 -44.8126 62 -44.7350 63 -39.8941 64 -39.9260 65 -39.8051
66 -39.7676 67 -39.7937 68 -39.8384 69 -43.1802 70 -43.1451
71 -42.9364 72 -42.9902
E-fermi : -5.1125 XC(G=0): -1.0371 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0593 2.00000
2 -24.9880 2.00000
3 -24.5129 2.00000
4 -24.4420 2.00000
5 -24.1895 2.00000
6 -24.0393 2.00000
7 -23.6759 2.00000
8 -23.5153 2.00000
9 -20.7051 2.00000
10 -20.4417 2.00000
11 -20.3497 2.00000
12 -20.2537 2.00000
13 -19.5618 2.00000
14 -19.4546 2.00000
15 -17.3033 2.00000
16 -17.2224 2.00000
17 -16.8122 2.00000
18 -16.7004 2.00000
19 -16.4107 2.00000
20 -16.2727 2.00000
21 -13.7366 2.00000
22 -13.5727 2.00000
23 -13.3962 2.00000
24 -13.1980 2.00000
25 -12.8396 2.00000
26 -12.7363 2.00000
27 -12.5600 2.00000
28 -12.4903 2.00000
29 -12.2653 2.00000
30 -12.1119 2.00000
31 -11.7465 2.00000
32 -11.5861 2.00000
33 -11.5831 2.00000
34 -11.3572 2.00000
35 -11.2923 2.00000
36 -11.2405 2.00000
37 -10.6257 2.00000
38 -10.4716 2.00000
39 -10.2589 2.00000
40 -10.1592 2.00000
41 -10.0125 2.00000
42 -9.9225 2.00000
43 -9.8565 2.00000
44 -9.7818 2.00000
45 -9.6739 2.00000
46 -9.6346 2.00000
47 -9.5479 2.00000
48 -9.4786 2.00000
49 -9.4274 2.00000
50 -9.3554 2.00000
51 -9.3147 2.00000
52 -9.2234 2.00000
53 -9.1370 2.00000
54 -9.1058 2.00000
55 -9.0495 2.00000
56 -8.9093 2.00000
57 -8.8258 2.00000
58 -8.6998 2.00000
59 -8.6894 2.00000
60 -8.5964 2.00000
61 -8.4573 2.00000
62 -8.4182 2.00000
63 -8.2605 2.00000
64 -8.1506 2.00000
65 -8.1346 2.00000
66 -8.0498 2.00000
67 -7.9500 2.00000
68 -7.8952 2.00000
69 -7.8538 2.00000
70 -7.7838 2.00000
71 -7.5425 2.00000
72 -7.4425 2.00000
73 -7.4290 2.00000
74 -7.3344 2.00000
75 -7.2175 2.00000
76 -7.0762 2.00000
77 -7.0284 2.00000
78 -7.0199 2.00000
79 -6.8882 2.00000
80 -6.8012 2.00000
81 -6.7833 2.00000
82 -6.7133 2.00000
83 -6.7015 2.00000
84 -6.5531 2.00000
85 -6.1382 2.00000
86 -6.0760 2.00000
87 -5.9399 2.00000
88 -5.8339 2.00000
89 -5.6309 2.00152
90 -5.3266 2.06195
91 -5.2866 2.01199
92 -5.2539 1.92453
93 -0.8429 -0.00000
94 -0.7578 -0.00000
95 -0.4262 -0.00000
96 -0.3152 -0.00000
97 -0.1960 -0.00000
98 -0.1191 -0.00000
99 -0.0519 -0.00000
100 -0.0258 -0.00000
101 0.1586 -0.00000
102 0.2265 0.00000
103 0.2809 0.00000
104 0.3549 0.00000
105 0.3859 0.00000
106 0.3988 0.00000
107 0.4995 0.00000
108 0.5132 0.00000
109 0.5518 0.00000
110 0.6117 0.00000
111 0.6414 0.00000
112 0.6539 0.00000
113 0.6792 0.00000
114 0.7070 0.00000
115 0.7563 0.00000
116 0.7681 0.00000
117 0.8042 0.00000
118 0.8166 0.00000
119 0.8312 0.00000
120 0.8535 0.00000
121 0.9072 0.00000
122 0.9178 0.00000
123 0.9281 0.00000
124 1.0525 0.00000
125 1.0548 0.00000
126 1.0748 0.00000
127 1.0925 0.00000
128 1.1162 0.00000
129 1.1580 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.254 -3.074 0.101 0.203 -0.036 0.015 0.032 -0.006
-3.074 1.330 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.077 1.591 0.000 -0.006 0.137 -0.003 0.005
0.203 -0.160 0.000 1.586 0.000 -0.003 0.131 -0.002
-0.036 0.036 -0.006 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
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 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 5018.40668 3712.53905 5248.22247 610.98702 -439.84958 1360.29355
Hartree 7015.30163 5843.54962 7477.99434 510.11355 -371.92609 1315.26209
E(xc) -723.81537 -724.02158 -723.83723 0.28053 -0.29536 -0.13302
Local -14025.56593-11545.71731-14692.67168 -1112.58081 790.68996 -2678.06702
n-local -65.26341 -63.00512 -64.49967 0.03124 0.13621 -1.06461
augment 10.96564 10.25509 10.05427 -0.37769 1.43827 -0.01249
Kinetic 2746.14423 2742.15449 2720.95450 -7.92883 19.79043 4.57934
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0637871 -11.4830198 -11.0202526 0.5250175 -0.0161621 0.8578207
in kB -1.9695721 -2.0442038 -1.9618221 0.0934635 -0.0028772 0.1527090
external PRESSURE = -1.9918660 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
-----------------------------------------------------------------------------------------------
0.934E+02 -.322E+02 -.105E+03 -.922E+02 0.308E+02 0.102E+03 -.119E+01 0.138E+01 0.331E+01 -.248E-04 -.315E-04 0.109E-03
0.541E+02 0.182E+03 0.250E+02 -.538E+02 -.179E+03 -.247E+02 -.381E+00 -.301E+01 -.361E+00 0.411E-04 -.674E-04 0.243E-04
0.151E+03 0.112E+03 0.242E+02 -.149E+03 -.109E+03 -.239E+02 -.169E+01 -.254E+01 -.303E+00 -.347E-04 -.209E-05 0.184E-04
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0.828E+02 -.543E+02 -.921E+02 -.799E+02 0.538E+02 0.910E+02 -.282E+01 0.464E+00 0.119E+01 0.142E-04 0.295E-04 0.113E-03
0.553E+02 -.147E+03 -.631E+02 -.531E+02 0.146E+03 0.619E+02 -.217E+01 0.169E+01 0.127E+01 -.133E-05 -.200E-04 0.882E-04
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0.113E+03 0.229E+02 -.211E+02 -.113E+03 -.257E+02 0.227E+02 0.149E+00 0.284E+01 -.163E+01 -.815E-04 -.102E-04 0.494E-04
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-.379E+02 -.871E+02 -.566E+02 0.360E+02 0.867E+02 0.592E+02 0.193E+01 0.399E+00 -.264E+01 0.426E-06 -.196E-04 -.482E-04
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0.561E+02 0.972E+02 0.875E+02 -.580E+02 -.975E+02 -.890E+02 0.195E+01 -.112E-01 0.116E+01 0.287E-04 -.962E-05 0.248E-04
0.803E+02 0.110E+03 -.953E+02 -.819E+02 -.111E+03 0.974E+02 0.954E+00 -.103E+00 -.302E+01 0.488E-04 -.363E-04 -.244E-05
-.894E+02 -.581E+02 0.262E+03 0.125E+03 0.536E+02 -.273E+03 -.357E+02 0.452E+01 0.110E+02 -.239E-05 -.667E-04 -.137E-04
0.695E+02 -.568E+02 -.100E+03 -.768E+02 0.538E+02 0.117E+03 0.698E+01 0.293E+01 -.171E+02 0.170E-03 -.113E-03 0.171E-03
0.599E+02 -.110E+03 0.243E+03 -.260E+02 0.101E+03 -.242E+03 -.339E+02 0.924E+01 -.100E+01 -.233E-04 -.743E-04 -.721E-04
0.228E+03 -.228E+03 -.552E+02 -.212E+03 0.262E+03 0.476E+02 -.161E+02 -.334E+02 0.758E+01 -.535E-04 -.376E-04 0.141E-03
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-.304E+03 -.173E+03 -.249E+02 0.330E+03 0.160E+03 0.631E+00 -.260E+02 0.130E+02 0.243E+02 0.379E-06 -.556E-04 0.382E-04
-.139E+02 0.463E+02 -.825E+01 0.138E+02 -.476E+02 0.896E+01 0.592E-01 0.131E+01 -.729E+00 -.274E-03 -.147E-03 0.207E-03
0.924E+02 0.420E+02 -.201E+03 -.911E+02 -.575E+02 0.205E+03 -.134E+01 0.155E+02 -.355E+01 -.142E-05 -.466E-04 -.204E-04
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-.339E+02 0.125E+03 0.323E+00 0.330E+02 -.125E+03 0.182E+00 0.110E+01 0.873E+00 0.528E-01 0.693E-04 -.109E-03 -.200E-04
-.660E+02 0.768E+02 -.209E+03 0.544E+02 -.817E+02 0.214E+03 0.126E+02 0.516E+01 -.418E+01 0.187E-04 -.315E-04 -.696E-04
-.669E+02 0.179E+03 0.998E+02 0.525E+02 -.180E+03 -.106E+03 0.141E+02 0.111E+01 0.611E+01 0.410E-05 0.117E-03 0.708E-04
0.429E+02 0.270E+02 -.721E+02 -.446E+02 -.296E+02 0.764E+02 0.163E+01 0.264E+01 -.424E+01 -.155E-04 -.142E-04 0.514E-04
0.781E+01 -.741E+02 -.420E+02 -.667E+01 0.790E+02 0.437E+02 -.113E+01 -.486E+01 -.174E+01 -.348E-06 0.188E-04 0.373E-04
0.445E+02 -.488E+02 0.767E+02 -.505E+02 0.523E+02 -.806E+02 0.607E+01 -.359E+01 0.389E+01 -.263E-04 0.843E-05 -.286E-04
0.260E+02 0.631E+02 -.496E+02 -.268E+02 -.654E+02 0.544E+02 0.760E+00 0.233E+01 -.480E+01 0.998E-05 -.219E-04 0.354E-04
-.370E+02 0.601E+02 0.333E+02 0.417E+02 -.621E+02 -.353E+02 -.466E+01 0.192E+01 0.197E+01 0.355E-04 -.271E-04 -.230E-05
0.487E+02 0.579E+02 0.412E+02 -.525E+02 -.595E+02 -.445E+02 0.385E+01 0.166E+01 0.330E+01 -.832E-05 -.238E-04 -.165E-04
0.708E+02 0.139E+02 0.471E+02 -.747E+02 -.133E+02 -.508E+02 0.384E+01 -.591E+00 0.369E+01 0.808E-05 -.136E-05 0.991E-05
0.562E+02 0.404E+02 -.473E+02 -.585E+02 -.421E+02 0.518E+02 0.232E+01 0.178E+01 -.449E+01 0.148E-05 0.847E-05 0.485E-05
0.235E+01 0.678E+02 0.275E+02 0.891E+00 -.718E+02 -.292E+02 -.324E+01 0.395E+01 0.174E+01 -.806E-05 0.821E-05 0.461E-05
0.641E+02 -.611E+02 0.921E+02 -.688E+02 0.652E+02 -.977E+02 0.463E+01 -.410E+01 0.557E+01 -.109E-04 -.434E-05 -.229E-04
0.113E+03 0.110E+01 -.443E+02 -.120E+03 -.305E+01 0.476E+02 0.739E+01 0.194E+01 -.328E+01 0.350E-04 0.186E-05 0.856E-05
-.132E+02 -.349E+02 0.480E+02 0.142E+02 0.357E+02 -.508E+02 -.104E+01 -.884E+00 0.283E+01 -.187E-04 -.229E-04 0.100E-04
0.718E+01 -.625E+02 -.272E+02 -.726E+01 0.649E+02 0.291E+02 0.713E-01 -.244E+01 -.190E+01 -.118E-04 -.329E-04 0.282E-04
-.154E+02 0.412E+02 -.822E+01 0.169E+02 -.434E+02 0.980E+01 -.148E+01 0.214E+01 -.158E+01 -.441E-04 -.461E-04 0.164E-04
-.775E+01 0.230E+02 0.555E+02 0.783E+01 -.238E+02 -.585E+02 -.967E-01 0.752E+00 0.298E+01 -.357E-04 -.429E-04 -.221E-04
0.249E+02 0.597E+02 -.114E+01 -.269E+02 -.618E+02 -.132E+00 0.193E+01 0.205E+01 0.127E+01 0.146E-04 0.297E-04 0.167E-04
-.181E+02 0.434E+02 -.311E+02 0.206E+02 -.449E+02 0.324E+02 -.249E+01 0.146E+01 -.123E+01 -.458E-04 0.232E-04 -.804E-05
0.855E+02 -.180E+02 -.249E+02 -.923E+02 0.201E+02 0.237E+02 0.673E+01 -.215E+01 0.123E+01 0.131E-03 -.445E-04 0.281E-04
-.179E+02 -.446E+02 -.780E+02 0.212E+02 0.489E+02 0.828E+02 -.325E+01 -.434E+01 -.472E+01 -.687E-04 -.868E-04 -.930E-04
-.448E+02 -.379E+02 0.671E+02 0.498E+02 0.400E+02 -.720E+02 -.494E+01 -.213E+01 0.485E+01 0.170E-03 0.698E-04 -.179E-03
-.201E+01 -.553E+02 -.592E+02 0.293E+01 0.586E+02 0.655E+02 -.915E+00 -.331E+01 -.630E+01 0.115E-04 0.103E-03 0.229E-03
-.207E+02 -.100E+02 -.855E+02 0.202E+02 0.101E+02 0.908E+02 0.507E+00 -.732E-01 -.524E+01 -.248E-05 0.682E-05 0.392E-04
-.932E+02 0.157E+02 -.682E+01 0.981E+02 -.175E+02 0.593E+01 -.489E+01 0.175E+01 0.902E+00 0.233E-04 -.106E-04 -.903E-05
-.372E+02 -.610E+02 0.753E+02 0.403E+02 0.677E+02 -.782E+02 -.315E+01 -.671E+01 0.301E+01 0.151E-04 -.356E-05 -.285E-04
0.154E+02 -.473E+01 -.809E+02 -.154E+02 0.387E+01 0.861E+02 0.724E-01 0.869E+00 -.529E+01 -.601E-05 0.386E-05 0.446E-04
0.443E+02 0.263E+02 0.540E+01 -.475E+02 -.301E+02 -.768E+01 0.317E+01 0.375E+01 0.229E+01 0.839E-05 -.125E-04 0.288E-04
0.422E+02 -.636E+02 -.888E+01 -.444E+02 0.684E+02 0.795E+01 0.222E+01 -.478E+01 0.925E+00 -.159E-05 0.213E-04 0.259E-04
0.113E+02 -.816E+02 0.141E+02 -.115E+02 0.865E+02 -.162E+02 0.162E+00 -.492E+01 0.215E+01 -.378E-06 -.342E-04 0.256E-04
0.424E+01 -.353E+02 -.734E+02 -.399E+01 0.359E+02 0.787E+02 -.250E+00 -.583E+00 -.532E+01 -.233E-05 -.715E-05 0.184E-04
0.625E+02 -.142E+02 -.730E+00 -.673E+02 0.119E+02 -.352E+00 0.476E+01 0.231E+01 0.107E+01 0.134E-04 0.161E-05 0.201E-04
-.364E+02 -.877E+02 0.872E+02 0.385E+02 0.940E+02 -.922E+02 -.216E+01 -.621E+01 0.508E+01 -.547E-05 -.582E-04 -.667E-05
-.374E+02 -.888E+02 -.722E+02 0.378E+02 0.947E+02 0.779E+02 -.387E+00 -.590E+01 -.578E+01 -.591E-05 -.197E-04 0.143E-04
-.458E+02 0.149E+02 0.511E+02 0.465E+02 -.150E+02 -.540E+02 -.696E+00 0.170E+00 0.297E+01 0.175E-04 -.118E-04 -.882E-05
-.707E+02 0.256E+02 -.191E+02 0.732E+02 -.264E+02 0.209E+02 -.245E+01 0.852E+00 -.170E+01 0.809E-05 -.185E-04 -.680E-05
0.380E+02 0.426E+02 -.600E+00 -.407E+02 -.440E+02 0.160E+01 0.264E+01 0.132E+01 -.996E+00 0.370E-05 -.462E-05 0.162E-05
0.724E+01 0.542E+00 0.517E+02 -.776E+01 0.123E+01 -.542E+02 0.520E+00 -.179E+01 0.248E+01 0.146E-04 -.117E-04 0.228E-05
0.389E+02 -.242E+01 -.268E+02 -.412E+02 0.435E+01 0.270E+02 0.237E+01 -.194E+01 -.192E+00 0.397E-05 -.103E-04 0.859E-05
0.184E+02 0.567E+02 -.245E+02 -.194E+02 -.595E+02 0.249E+02 0.107E+01 0.284E+01 -.352E+00 0.109E-04 0.250E-05 -.152E-04
-.262E+02 -.574E+02 -.562E+02 0.273E+02 0.639E+02 0.580E+02 -.118E+01 -.673E+01 -.180E+01 -.136E-06 -.166E-04 -.882E-05
-.746E+02 0.558E+02 -.465E+02 0.797E+02 -.595E+02 0.480E+02 -.550E+01 0.394E+01 -.166E+01 -.587E-05 0.590E-05 -.230E-04
-.698E+02 0.112E+02 0.646E+02 0.750E+02 -.967E+01 -.694E+02 -.517E+01 -.155E+01 0.477E+01 0.121E-04 0.274E-04 0.787E-05
-.337E+02 0.838E+02 -.325E+02 0.356E+02 -.895E+02 0.369E+02 -.190E+01 0.554E+01 -.431E+01 0.188E-05 0.237E-04 0.180E-04
-----------------------------------------------------------------------------------------------
0.374E+02 -.586E+02 -.338E+02 -.711E-14 0.426E-13 0.242E-12 -.374E+02 0.586E+02 0.338E+02 0.673E-04 -.189E-02 0.953E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16370 10.57981 4.64136 -0.044851 0.001208 0.012834
7.70863 7.96388 3.93056 -0.042942 -0.020098 -0.006857
3.80116 9.14971 3.17292 -0.010728 0.012407 -0.013945
19.66257 12.75770 7.53873 0.017821 -0.072762 -0.011048
16.76712 11.58512 7.60018 0.056640 -0.060502 0.033392
18.14760 15.49569 7.53905 0.016432 0.006749 -0.001970
7.77343 9.82582 4.02064 0.174126 0.044319 0.119282
4.75243 10.74167 3.43685 0.011327 0.012288 0.002818
10.52035 10.82439 5.17121 0.163219 0.006547 -0.013632
13.18975 9.51623 5.15888 -0.000825 0.032769 0.012227
10.96106 8.47706 7.03499 -0.025290 0.068821 -0.046998
18.47366 11.46865 6.84550 -0.094107 0.192713 -0.111252
19.57457 14.48782 6.86368 -0.038896 0.008175 -0.058060
19.38987 8.42143 6.77732 -0.134352 -0.160111 -0.225825
17.43032 6.39888 5.70758 0.089270 -0.281737 -0.304591
17.29320 7.29221 8.64218 -0.612303 -0.314715 -0.936551
8.14918 10.45646 2.53960 -0.007457 0.024259 -0.016321
8.98376 10.24312 5.07886 -0.276796 -0.093188 -0.115696
5.47136 11.25647 2.01342 0.018381 -0.003437 0.047223
3.69709 11.96080 3.86602 0.015971 -0.001754 -0.015889
18.35204 11.64058 5.20122 0.063236 0.032907 0.039347
19.08065 9.98027 7.19092 0.022802 -0.072374 0.083593
19.44373 14.26268 5.20696 -0.004340 -0.000619 0.028183
20.99718 15.32859 7.08083 0.030316 0.055703 0.063948
11.56789 9.56876 5.79626 -0.014379 0.002763 -0.016099
10.07199 9.22244 8.31129 -0.055528 -0.011859 -0.022497
13.85558 11.10838 5.23699 -0.043752 -0.014934 0.077589
18.02667 7.36631 7.02792 0.137671 0.291441 0.557231
18.33596 7.68243 9.91590 0.987913 0.242089 0.778800
18.45580 5.12333 5.12306 -0.238588 0.323154 -0.011748
5.81310 10.01813 5.52461 0.010976 -0.003240 0.004828
6.39877 11.59968 4.99504 0.007474 -0.000028 -0.010716
7.39507 10.88797 2.08697 -0.005148 -0.013431 -0.009187
7.54533 7.49745 4.91310 0.001150 0.015954 0.016079
8.65767 7.57931 3.52991 0.030478 -0.016742 -0.009592
6.90601 7.63268 3.25360 0.001213 -0.013874 0.000147
3.01171 9.28232 2.41641 0.004731 -0.008675 0.009723
3.32564 8.79755 4.10180 0.003425 0.002151 0.001289
4.46923 8.34980 2.82006 0.001528 -0.005253 0.000627
4.91121 11.72771 1.37729 -0.012614 0.010959 -0.019406
2.84332 11.70515 4.24572 -0.019398 -0.003123 0.006132
11.02224 11.23474 3.82860 -0.010801 -0.003003 0.014982
10.48053 11.99789 6.09174 -0.007636 -0.000189 0.007334
13.91003 8.46367 5.94268 0.004335 0.000369 0.002998
13.24207 9.15767 3.71000 -0.008714 -0.000394 -0.013036
10.02514 7.49378 6.42065 -0.015350 -0.028157 0.003489
12.14677 7.79586 7.61921 0.031143 -0.016887 0.025931
9.12151 9.53945 8.13032 0.010813 -0.012975 0.004308
10.53288 9.84850 8.96687 0.031873 0.013085 0.015683
14.55803 11.40142 4.56397 0.055735 0.007295 -0.048346
13.99660 11.56968 6.13351 0.009696 -0.013351 -0.028837
19.54878 12.78225 8.63545 0.018954 0.023311 0.029506
20.68754 12.39345 7.33945 -0.032475 0.002914 0.008690
18.74679 12.47072 4.85678 -0.038601 -0.047519 0.040921
16.76369 11.41093 8.68721 0.022765 0.004845 -0.024966
16.12441 10.82387 7.13290 -0.038742 -0.004107 0.012511
16.31925 12.57113 7.40835 -0.016328 0.030388 -0.000539
18.12599 16.50310 7.09551 -0.002931 0.001369 -0.005299
18.21381 15.61102 8.63232 0.007904 -0.003650 0.005539
17.18328 15.01513 7.31821 -0.010472 -0.011731 -0.008138
19.69753 15.00330 4.63382 -0.000756 0.003992 0.001332
21.01368 16.01536 7.76641 0.003197 -0.042858 -0.047634
19.72948 8.31748 5.32167 0.027891 0.024601 0.056751
20.56285 8.01260 7.59648 0.032056 -0.014529 0.049608
16.17517 5.77212 6.20702 -0.037531 -0.008726 0.004488
17.19244 7.26239 4.51416 -0.002764 -0.010165 0.034879
16.15118 8.25357 8.73895 0.064501 -0.007491 0.003294
16.78849 5.89081 8.81109 0.079412 0.097326 0.024735
18.51524 8.65839 10.16705 -0.091907 -0.259346 -0.063981
19.15361 7.10548 10.14942 -0.359563 0.210419 -0.109883
19.19529 5.34582 4.46233 0.035371 0.001340 -0.024690
18.73065 4.36001 5.72961 0.055114 -0.151098 0.110959
-----------------------------------------------------------------------------------
total drift: -0.052544 -0.016322 0.017895
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4891268073 eV
energy without entropy= -383.5267794005 energy(sigma->0) = -383.50167767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.958 0.331 1.955
8 0.672 0.957 0.317 1.947
9 0.677 0.962 0.268 1.907
10 0.678 0.983 0.239 1.900
11 0.679 0.982 0.235 1.896
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.274 1.911
15 0.678 0.981 0.237 1.896
16 0.680 0.985 0.241 1.906
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.980 0.005 4.219
23 1.242 2.952 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.964 2.236 0.014 3.213
28 0.974 2.193 0.006 3.173
29 0.962 2.241 0.013 3.217
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 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 0.153
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 0.160
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 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.159 0.004 0.000 0.163
70 0.158 0.004 0.000 0.162
71 0.161 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 691.911
User time (sec): 620.069
System time (sec): 71.842
Elapsed time (sec): 692.567
Maximum memory used (kb): 1303056.
Average memory used (kb): N/A
Minor page faults: 370165
Major page faults: 0
Voluntary context switches: 11915