iterations/neb0_image03_iter35_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 05:27:43
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.398 0.266- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.558 0.580 0.504- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.491 0.273- 18 1.65 17 1.65 2 1.86 1 1.88
8 0.161 0.536 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.48 43 1.48 18 1.65 25 1.75
10 0.442 0.475 0.347- 45 1.48 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.614 0.574 0.452- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.643 0.422 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.72 28 1.75
16 0.573 0.365 0.571- 67 1.49 68 1.49 28 1.76 29 1.76
17 0.274 0.522 0.173- 33 0.98 7 1.65
18 0.302 0.511 0.342- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.597 0.262- 41 0.97 8 1.67
21 0.609 0.583 0.342- 54 0.98 12 1.66
22 0.634 0.500 0.475- 14 1.64 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.469- 62 0.96 13 1.67
25 0.388 0.478 0.391- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.559- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.01 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.385 0.658- 70 0.99 69 1.00 16 1.76
30 0.612 0.257 0.338- 71 1.02 72 1.03 15 1.72
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.331- 2 1.10
35 0.291 0.378 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.561 0.260- 9 1.48
43 0.352 0.599 0.410- 9 1.48
44 0.466 0.424 0.400- 10 1.50
45 0.444 0.457 0.251- 10 1.48
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.569 0.309- 27 1.02
51 0.467 0.578 0.410- 27 1.01
52 0.649 0.639 0.571- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.572 0.576- 5 1.10
56 0.537 0.541 0.472- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.468- 6 1.10
59 0.604 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.801 0.514- 24 0.96
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.535 0.414 0.579- 16 1.49
68 0.556 0.295 0.584- 16 1.49
69 0.614 0.433 0.673- 29 1.00
70 0.635 0.356 0.672- 29 0.99
71 0.637 0.268 0.294- 30 1.02
72 0.622 0.219 0.379- 30 1.03
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)
0.208056950 0.528263100 0.313975210
0.259598070 0.397719650 0.266154380
0.129554660 0.457093600 0.215382910
0.653035750 0.638288690 0.498158680
0.557525170 0.580188810 0.503902590
0.602514020 0.775009050 0.498027580
0.261730490 0.490776840 0.272560560
0.161448370 0.536476700 0.233017180
0.353423320 0.540867820 0.349307190
0.441601490 0.474984540 0.346893170
0.367682490 0.423125830 0.473185920
0.613706720 0.574443500 0.451556930
0.650335470 0.724661470 0.453144640
0.643279060 0.421524910 0.447722600
0.578357030 0.319818150 0.376876080
0.572547950 0.365220330 0.570582490
0.273754080 0.521788920 0.173212660
0.302122200 0.511480530 0.342334930
0.185876510 0.562653320 0.138861160
0.126346740 0.597379780 0.261667180
0.608996880 0.582837590 0.341937530
0.633810860 0.499794640 0.474975990
0.647298830 0.713082620 0.342621280
0.697669860 0.766557200 0.469271070
0.387937910 0.477689740 0.390637620
0.338167610 0.460506220 0.558578920
0.461924120 0.555705720 0.350588350
0.597904190 0.369127100 0.465234610
0.609039310 0.384718530 0.658318660
0.612386740 0.257251050 0.337885650
0.196373790 0.499741820 0.372403200
0.216106890 0.579172850 0.337553300
0.248993600 0.544440350 0.143169710
0.254346330 0.374173720 0.331455610
0.291231380 0.378375040 0.239485810
0.232842060 0.381101570 0.221178440
0.103115250 0.463790620 0.165236150
0.113834860 0.439769780 0.277650000
0.151735210 0.416921910 0.191980650
0.167023020 0.585785930 0.096346060
0.097732040 0.584875890 0.286611550
0.369875320 0.560994890 0.260105070
0.352086180 0.599260300 0.410251310
0.466344660 0.423945020 0.400377800
0.443998210 0.456734480 0.251055790
0.336345000 0.374136920 0.432444200
0.407216640 0.388761070 0.511810500
0.306693700 0.477303610 0.547010620
0.354018760 0.491870610 0.602088100
0.487180550 0.569388710 0.308866850
0.466817430 0.578203590 0.410435840
0.648576420 0.639324290 0.571157580
0.687182580 0.620224280 0.485666020
0.622546440 0.624103580 0.318730650
0.556835280 0.571523280 0.576337850
0.537282880 0.541133450 0.471996350
0.541935570 0.628979110 0.490189950
0.601542890 0.825434200 0.468497830
0.604469430 0.780671190 0.571080170
0.570327490 0.751008080 0.483244030
0.653913630 0.751085430 0.304251640
0.697866120 0.801300640 0.513883780
0.654532400 0.416401060 0.350476580
0.682568130 0.401150170 0.502362030
0.536320290 0.288636570 0.409632550
0.569893080 0.363005620 0.297344020
0.535370670 0.414347030 0.579268740
0.556287550 0.295297570 0.583745150
0.614438450 0.432841230 0.672994980
0.635061370 0.356002010 0.671961860
0.637150860 0.268336630 0.293891320
0.622032690 0.218712640 0.379004670
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)
0.20805695 0.52826310 0.31397521
0.25959807 0.39771965 0.26615438
0.12955466 0.45709360 0.21538291
0.65303575 0.63828869 0.49815868
0.55752517 0.58018881 0.50390259
0.60251402 0.77500905 0.49802758
0.26173049 0.49077684 0.27256056
0.16144837 0.53647670 0.23301718
0.35342332 0.54086782 0.34930719
0.44160149 0.47498454 0.34689317
0.36768249 0.42312583 0.47318592
0.61370672 0.57444350 0.45155693
0.65033547 0.72466147 0.45314464
0.64327906 0.42152491 0.44772260
0.57835703 0.31981815 0.37687608
0.57254795 0.36522033 0.57058249
0.27375408 0.52178892 0.17321266
0.30212220 0.51148053 0.34233493
0.18587651 0.56265332 0.13886116
0.12634674 0.59737978 0.26166718
0.60899688 0.58283759 0.34193753
0.63381086 0.49979464 0.47497599
0.64729883 0.71308262 0.34262128
0.69766986 0.76655720 0.46927107
0.38793791 0.47768974 0.39063762
0.33816761 0.46050622 0.55857892
0.46192412 0.55570572 0.35058835
0.59790419 0.36912710 0.46523461
0.60903931 0.38471853 0.65831866
0.61238674 0.25725105 0.33788565
0.19637379 0.49974182 0.37240320
0.21610689 0.57917285 0.33755330
0.24899360 0.54444035 0.14316971
0.25434633 0.37417372 0.33145561
0.29123138 0.37837504 0.23948581
0.23284206 0.38110157 0.22117844
0.10311525 0.46379062 0.16523615
0.11383486 0.43976978 0.27765000
0.15173521 0.41692191 0.19198065
0.16702302 0.58578593 0.09634606
0.09773204 0.58487589 0.28661155
0.36987532 0.56099489 0.26010507
0.35208618 0.59926030 0.41025131
0.46634466 0.42394502 0.40037780
0.44399821 0.45673448 0.25105579
0.33634500 0.37413692 0.43244420
0.40721664 0.38876107 0.51181050
0.30669370 0.47730361 0.54701062
0.35401876 0.49187061 0.60208810
0.48718055 0.56938871 0.30886685
0.46681743 0.57820359 0.41043584
0.64857642 0.63932429 0.57115758
0.68718258 0.62022428 0.48566602
0.62254644 0.62410358 0.31873065
0.55683528 0.57152328 0.57633785
0.53728288 0.54113345 0.47199635
0.54193557 0.62897911 0.49018995
0.60154289 0.82543420 0.46849783
0.60446943 0.78067119 0.57108017
0.57032749 0.75100808 0.48324403
0.65391363 0.75108543 0.30425164
0.69786612 0.80130064 0.51388378
0.65453240 0.41640106 0.35047658
0.68256813 0.40115017 0.50236203
0.53632029 0.28863657 0.40963255
0.56989308 0.36300562 0.29734402
0.53537067 0.41434703 0.57926874
0.55628755 0.29529757 0.58374515
0.61443845 0.43284123 0.67299498
0.63506137 0.35600201 0.67196186
0.63715086 0.26833663 0.29389132
0.62203269 0.21871264 0.37900467
position of ions in cartesian coordinates (Angst):
6.24170850 10.56526200 4.70962815
7.78794210 7.95439300 3.99231570
3.88663980 9.14187200 3.23074365
19.59107250 12.76577380 7.47238020
16.72575510 11.60377620 7.55853885
18.07542060 15.50018100 7.47041370
7.85191470 9.81553680 4.08840840
4.84345110 10.72953400 3.49525770
10.60269960 10.81735640 5.23960785
13.24804470 9.49969080 5.20339755
11.03047470 8.46251660 7.09778880
18.41120160 11.48887000 6.77335395
19.51006410 14.49322940 6.79716960
19.29837180 8.43049820 6.71583900
17.35071090 6.39636300 5.65314120
17.17643850 7.30440660 8.55873735
8.21262240 10.43577840 2.59818990
9.06366600 10.22961060 5.13502395
5.57629530 11.25306640 2.08291740
3.79040220 11.94759560 3.92500770
18.26990640 11.65675180 5.12906295
19.01432580 9.99589280 7.12463985
19.41896490 14.26165240 5.13931920
20.93009580 15.33114400 7.03906605
11.63813730 9.55379480 5.85956430
10.14502830 9.21012440 8.37868380
13.85772360 11.11411440 5.25882525
17.93712570 7.38254200 6.97851915
18.27117930 7.69437060 9.87477990
18.37160220 5.14502100 5.06828475
5.89121370 9.99483640 5.58604800
6.48320670 11.58345700 5.06329950
7.46980800 10.88880700 2.14754565
7.63038990 7.48347440 4.97183415
8.73694140 7.56750080 3.59228715
6.98526180 7.62203140 3.31767660
3.09345750 9.27581240 2.47854225
3.41504580 8.79539560 4.16475000
4.55205630 8.33843820 2.87970975
5.01069060 11.71571860 1.44519090
2.93196120 11.69751780 4.29917325
11.09625960 11.21989780 3.90157605
10.56258540 11.98520600 6.15376965
13.99033980 8.47890040 6.00566700
13.31994630 9.13468960 3.76583685
10.09035000 7.48273840 6.48666300
12.21649920 7.77522140 7.67715750
9.20081100 9.54607220 8.20515930
10.62056280 9.83741220 9.03132150
14.61541650 11.38777420 4.63300275
14.00452290 11.56407180 6.15653760
19.45729260 12.78648580 8.56736370
20.61547740 12.40448560 7.28499030
18.67639320 12.48207160 4.78095975
16.70505840 11.43046560 8.64506775
16.11848640 10.82266900 7.07994525
16.25806710 12.57958220 7.35284925
18.04628670 16.50868400 7.02746745
18.13408290 15.61342380 8.56620255
17.10982470 15.02016160 7.24866045
19.61740890 15.02170860 4.56377460
20.93598360 16.02601280 7.70825670
19.63597200 8.32802120 5.25714870
20.47704390 8.02300340 7.53543045
16.08960870 5.77273140 6.14448825
17.09679240 7.26011240 4.46016030
16.06112010 8.28694060 8.68903110
16.68862650 5.90595140 8.75617725
18.43315350 8.65682460 10.09492470
19.05184110 7.12004020 10.07942790
19.11452580 5.36673260 4.40836980
18.66098070 4.37425280 5.68507005
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2385
Maximum index for augmentation-charges 1418 (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) : 0.1449444E+04 (-0.4420217E+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 = 14184.32660208
-Hartree energ DENC = -19701.18930478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88889622
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00259133
eigenvalues EBANDS = -1103.42980791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.44374646 eV
energy without entropy = 1449.44633779 energy(sigma->0) = 1449.44461023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224879E+04 (-0.1148601E+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 = 14184.32660208
-Hartree energ DENC = -19701.18930478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88889622
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04950888
eigenvalues EBANDS = -2328.36049825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.56515633 eV
energy without entropy = 224.51564745 energy(sigma->0) = 224.54865337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872392E+03 (-0.5839907E+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 = 14184.32660208
-Hartree energ DENC = -19701.18930478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88889622
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03077361
eigenvalues EBANDS = -2915.58096210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.67404278 eV
energy without entropy = -362.70481640 energy(sigma->0) = -362.68430065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7080937E+02 (-0.7058129E+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 = 14184.32660208
-Hartree energ DENC = -19701.18930478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88889622
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03949806
eigenvalues EBANDS = -2986.39905277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48340900 eV
energy without entropy = -433.52290707 energy(sigma->0) = -433.49657502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1593182E+01 (-0.1590535E+01)
number of electron 184.0000011 magnetization
augmentation part 8.2904047 magnetization
Broyden mixing:
rms(total) = 0.42659E+01 rms(broyden)= 0.42635E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -19701.18930478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88889622
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03987520
eigenvalues EBANDS = -2987.99261183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07659093 eV
energy without entropy = -435.11646613 energy(sigma->0) = -435.08988266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4606592E+02 (-0.1483292E+02)
number of electron 184.0000017 magnetization
augmentation part 6.3921436 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20130.30357643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22734772
PAW double counting = 10127.66654193 -9982.18206133
entropy T*S EENTRO = 0.05302501
eigenvalues EBANDS = -2533.04025266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01066808 eV
energy without entropy = -389.06369309 energy(sigma->0) = -389.02834309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3485135E+01 (-0.1290661E+01)
number of electron 184.0000019 magnetization
augmentation part 6.1041671 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20273.12826334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43776241
PAW double counting = 15024.68578116 -14879.92546509
entropy T*S EENTRO = 0.04322907
eigenvalues EBANDS = -2394.20688499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52553311 eV
energy without entropy = -385.56876218 energy(sigma->0) = -385.53994280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1437736E+01 (-0.2153019E+00)
number of electron 184.0000018 magnetization
augmentation part 6.1963592 magnetization
Broyden mixing:
rms(total) = 0.43773E+00 rms(broyden)= 0.43765E+00
rms(prec ) = 0.45745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
2.2194 1.0648 1.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20346.20589617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45852460
PAW double counting = 17253.74020696 -17109.19636991
entropy T*S EENTRO = 0.03680168
eigenvalues EBANDS = -2323.48937213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08779730 eV
energy without entropy = -384.12459898 energy(sigma->0) = -384.10006453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5538983E+00 (-0.1299552E+00)
number of electron 184.0000018 magnetization
augmentation part 6.1738726 magnetization
Broyden mixing:
rms(total) = 0.12970E+00 rms(broyden)= 0.12951E+00
rms(prec ) = 0.14922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
2.3088 1.0396 1.0396 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20425.73301204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43946860
PAW double counting = 18867.87609061 -18723.62261811
entropy T*S EENTRO = 0.03510665
eigenvalues EBANDS = -2247.09724239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53389901 eV
energy without entropy = -383.56900566 energy(sigma->0) = -383.54560122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7104033E-01 (-0.3919555E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1594393 magnetization
Broyden mixing:
rms(total) = 0.12275E+00 rms(broyden)= 0.12254E+00
rms(prec ) = 0.14097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
2.2902 1.1599 0.8888 0.8888 0.5085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20446.48403512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10624555
PAW double counting = 19019.01313915 -18874.74951293
entropy T*S EENTRO = 0.04447727
eigenvalues EBANDS = -2226.96148026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46285867 eV
energy without entropy = -383.50733595 energy(sigma->0) = -383.47768443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2562824E-01 (-0.2948849E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1610589 magnetization
Broyden mixing:
rms(total) = 0.87854E-01 rms(broyden)= 0.87615E-01
rms(prec ) = 0.10408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
2.2983 1.1959 0.9392 0.8873 0.8873 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20453.22731225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21038588
PAW double counting = 19014.03068384 -18869.73923644
entropy T*S EENTRO = 0.05154513
eigenvalues EBANDS = -2220.33160427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43723044 eV
energy without entropy = -383.48877556 energy(sigma->0) = -383.45441215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2420044E-01 (-0.7355867E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1573078 magnetization
Broyden mixing:
rms(total) = 0.63257E-01 rms(broyden)= 0.63159E-01
rms(prec ) = 0.79461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
2.0073 2.0073 1.1131 1.1131 0.7778 0.4871 0.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20462.55402621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39940216
PAW double counting = 19025.96043753 -18881.64140959
entropy T*S EENTRO = 0.05119143
eigenvalues EBANDS = -2211.19693299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41303000 eV
energy without entropy = -383.46422143 energy(sigma->0) = -383.43009381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.6750778E-02 (-0.5673734E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1563960 magnetization
Broyden mixing:
rms(total) = 0.11882E+00 rms(broyden)= 0.11853E+00
rms(prec ) = 0.13299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0491
2.1066 2.1066 1.0779 1.0779 0.6802 0.6802 0.3317 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20481.64097650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69212857
PAW double counting = 18998.57696253 -18854.19163385
entropy T*S EENTRO = 0.05342558
eigenvalues EBANDS = -2192.46449322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40627922 eV
energy without entropy = -383.45970480 energy(sigma->0) = -383.42408774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1437257E-01 (-0.2151323E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1584504 magnetization
Broyden mixing:
rms(total) = 0.95022E-01 rms(broyden)= 0.94624E-01
rms(prec ) = 0.10679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0089
2.1859 2.1859 1.0806 1.0806 0.7924 0.7924 0.3935 0.2844 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20485.80303789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76335393
PAW double counting = 18996.18179431 -18851.78940800
entropy T*S EENTRO = 0.05627031
eigenvalues EBANDS = -2188.36918699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39190665 eV
energy without entropy = -383.44817696 energy(sigma->0) = -383.41066342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.8601256E-02 (-0.6630411E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1545433 magnetization
Broyden mixing:
rms(total) = 0.57154E-01 rms(broyden)= 0.56902E-01
rms(prec ) = 0.67243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0931
2.6290 2.6290 1.0595 1.0595 0.9418 0.9418 0.6680 0.4026 0.2997 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20492.41636697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87317193
PAW double counting = 18991.94781502 -18847.54466810
entropy T*S EENTRO = 0.04962305
eigenvalues EBANDS = -2181.86118800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38330539 eV
energy without entropy = -383.43292845 energy(sigma->0) = -383.39984641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2533744E-02 (-0.2550000E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1509068 magnetization
Broyden mixing:
rms(total) = 0.30803E-01 rms(broyden)= 0.30608E-01
rms(prec ) = 0.37272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
2.9869 2.5839 0.9903 0.9903 1.0947 1.0947 0.9330 0.5300 0.4324 0.3037
0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20509.99483826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13222868
PAW double counting = 18968.31356088 -18823.87986306
entropy T*S EENTRO = 0.04925247
eigenvalues EBANDS = -2164.56942004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38077165 eV
energy without entropy = -383.43002412 energy(sigma->0) = -383.39718914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4728252E-02 (-0.5532071E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1504458 magnetization
Broyden mixing:
rms(total) = 0.16733E-01 rms(broyden)= 0.16695E-01
rms(prec ) = 0.22305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
3.3227 2.5067 1.0191 1.0191 1.1659 1.1659 0.9900 0.6921 0.5697 0.4234
0.3065 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20517.54797944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21521505
PAW double counting = 18958.40661117 -18813.96473051
entropy T*S EENTRO = 0.04905195
eigenvalues EBANDS = -2157.11197580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38549990 eV
energy without entropy = -383.43455185 energy(sigma->0) = -383.40185055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9049390E-02 (-0.2098783E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1502307 magnetization
Broyden mixing:
rms(total) = 0.25083E-01 rms(broyden)= 0.25064E-01
rms(prec ) = 0.29581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
4.0724 2.4558 1.9451 1.1403 1.1403 0.9559 0.9559 0.8429 0.8429 0.5729
0.4200 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20524.27233510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26441411
PAW double counting = 18946.88776820 -18802.44009044
entropy T*S EENTRO = 0.04855083
eigenvalues EBANDS = -2150.45116458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39454929 eV
energy without entropy = -383.44310013 energy(sigma->0) = -383.41073290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1159556E-01 (-0.2972958E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1503720 magnetization
Broyden mixing:
rms(total) = 0.13604E-01 rms(broyden)= 0.13530E-01
rms(prec ) = 0.15678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
4.7071 2.3927 2.2841 1.1519 1.1519 0.9205 0.9205 0.9222 0.9222 0.6563
0.6563 0.4170 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20533.11515529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32128343
PAW double counting = 18934.28241107 -18789.83154564
entropy T*S EENTRO = 0.04935682
eigenvalues EBANDS = -2141.68080292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40614486 eV
energy without entropy = -383.45550167 energy(sigma->0) = -383.42259713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6497000E-02 (-0.1478107E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1504732 magnetization
Broyden mixing:
rms(total) = 0.70157E-02 rms(broyden)= 0.69561E-02
rms(prec ) = 0.83171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
5.2478 2.4548 2.4548 1.1833 1.1833 1.0917 0.8936 0.8936 0.9381 0.9381
0.6260 0.6260 0.4168 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20536.43741101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33626201
PAW double counting = 18932.93942017 -18788.48810400
entropy T*S EENTRO = 0.04942897
eigenvalues EBANDS = -2138.38054566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41264186 eV
energy without entropy = -383.46207082 energy(sigma->0) = -383.42911818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6963522E-02 (-0.5766169E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1500845 magnetization
Broyden mixing:
rms(total) = 0.90292E-02 rms(broyden)= 0.90172E-02
rms(prec ) = 0.10059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
5.8633 2.8678 2.4666 1.3489 1.3489 1.3657 0.8587 0.8587 0.9168 0.9168
0.7254 0.7254 0.6347 0.4171 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20538.34557592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33623347
PAW double counting = 18937.12304635 -18792.67223935
entropy T*S EENTRO = 0.04950071
eigenvalues EBANDS = -2136.47887830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41960538 eV
energy without entropy = -383.46910609 energy(sigma->0) = -383.43610561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5831426E-02 (-0.2572882E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1499672 magnetization
Broyden mixing:
rms(total) = 0.76231E-02 rms(broyden)= 0.76223E-02
rms(prec ) = 0.84042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
6.7927 3.1109 2.2984 1.9119 1.2012 1.2012 1.0538 1.0538 0.8957 0.8957
0.8638 0.8638 0.6314 0.6314 0.4169 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20539.62116477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33060868
PAW double counting = 18942.11519394 -18797.66446325
entropy T*S EENTRO = 0.04944175
eigenvalues EBANDS = -2135.20336082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42543680 eV
energy without entropy = -383.47487855 energy(sigma->0) = -383.44191739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3294474E-02 (-0.1902226E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1500228 magnetization
Broyden mixing:
rms(total) = 0.28972E-02 rms(broyden)= 0.28788E-02
rms(prec ) = 0.33105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.0930 3.3284 2.1824 2.1824 1.3055 1.3055 1.1168 1.1168 0.9129 0.9129
0.8247 0.8247 0.7121 0.6515 0.6515 0.4169 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20540.26763075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32526711
PAW double counting = 18942.26213709 -18797.81009613
entropy T*S EENTRO = 0.04927822
eigenvalues EBANDS = -2134.55599450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42873128 eV
energy without entropy = -383.47800950 energy(sigma->0) = -383.44515735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2228137E-02 (-0.1116681E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1499897 magnetization
Broyden mixing:
rms(total) = 0.12072E-02 rms(broyden)= 0.11885E-02
rms(prec ) = 0.14686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
7.4165 3.5953 2.1896 2.1896 1.4030 1.4030 1.1809 1.1809 0.9525 0.9525
0.8832 0.8832 0.9126 0.7333 0.6487 0.6487 0.4169 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20540.45718143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32135852
PAW double counting = 18943.64186503 -18799.18979766
entropy T*S EENTRO = 0.04923368
eigenvalues EBANDS = -2134.36474523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43095941 eV
energy without entropy = -383.48019310 energy(sigma->0) = -383.44737064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1347274E-02 (-0.4496672E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1499662 magnetization
Broyden mixing:
rms(total) = 0.12025E-02 rms(broyden)= 0.12016E-02
rms(prec ) = 0.13807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
7.8466 4.0111 2.4768 2.4768 1.7817 1.3463 1.3463 1.1070 1.1070 0.9177
0.9177 0.8939 0.8939 0.8205 0.8205 0.6396 0.6396 0.4169 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20540.57433656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31927816
PAW double counting = 18944.52094525 -18800.06899771
entropy T*S EENTRO = 0.04922719
eigenvalues EBANDS = -2134.24673068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43230669 eV
energy without entropy = -383.48153388 energy(sigma->0) = -383.44871575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9603072E-03 (-0.4149498E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1498403 magnetization
Broyden mixing:
rms(total) = 0.25074E-02 rms(broyden)= 0.25024E-02
rms(prec ) = 0.27419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5952
8.1886 4.7104 2.6375 2.6375 1.5971 1.5971 1.2702 1.1013 1.1013 1.0685
1.0685 0.9120 0.9120 0.8455 0.8455 0.6886 0.6451 0.6451 0.3052 0.3052
0.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20540.63719113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31783906
PAW double counting = 18944.48194502 -18800.03000216
entropy T*S EENTRO = 0.04914853
eigenvalues EBANDS = -2134.18331399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43326700 eV
energy without entropy = -383.48241553 energy(sigma->0) = -383.44964984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3579237E-03 (-0.1270692E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1498353 magnetization
Broyden mixing:
rms(total) = 0.12323E-02 rms(broyden)= 0.12303E-02
rms(prec ) = 0.13341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5991
8.2122 4.9066 2.6461 2.6461 2.0034 1.3817 1.3817 1.2605 1.2605 0.9048
0.9048 1.0095 1.0095 0.8763 0.8763 0.7940 0.7940 0.6423 0.6423 0.3052
0.3052 0.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20540.66994154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31723229
PAW double counting = 18944.26718199 -18799.81529225
entropy T*S EENTRO = 0.04921996
eigenvalues EBANDS = -2134.15033304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43362492 eV
energy without entropy = -383.48284488 energy(sigma->0) = -383.45003157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1592515E-03 (-0.1032591E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1498628 magnetization
Broyden mixing:
rms(total) = 0.56182E-03 rms(broyden)= 0.55641E-03
rms(prec ) = 0.61731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
8.1882 5.0454 2.5807 2.5807 1.7792 1.7792 1.3524 1.3524 1.2565 1.0663
1.0663 0.9110 0.9110 0.8328 0.8328 0.8537 0.8537 0.7347 0.6435 0.6435
0.3052 0.3052 0.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20540.68934676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31719829
PAW double counting = 18943.70777903 -18799.25588347
entropy T*S EENTRO = 0.04924818
eigenvalues EBANDS = -2134.13108711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43378417 eV
energy without entropy = -383.48303235 energy(sigma->0) = -383.45020023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5235779E-04 (-0.2437557E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1498800 magnetization
Broyden mixing:
rms(total) = 0.30038E-03 rms(broyden)= 0.29877E-03
rms(prec ) = 0.33893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
8.3393 5.2487 2.6411 2.6411 1.9333 1.9333 1.1351 1.1351 1.2365 1.2365
0.3052 0.3052 0.9132 0.9132 1.1211 0.9425 0.9425 0.4169 0.8038 0.8038
0.8884 0.6432 0.6432 0.7689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20540.69171087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31690830
PAW double counting = 18943.70837826 -18799.25650267
entropy T*S EENTRO = 0.04922196
eigenvalues EBANDS = -2134.12843918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43383653 eV
energy without entropy = -383.48305849 energy(sigma->0) = -383.45024385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4248871E-04 (-0.1124076E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1498842 magnetization
Broyden mixing:
rms(total) = 0.21934E-03 rms(broyden)= 0.21929E-03
rms(prec ) = 0.25528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6374
8.4680 5.5596 2.9606 2.5689 2.2693 2.2693 1.4999 1.4999 1.0542 1.0542
1.1500 1.1500 0.9194 0.9194 0.3052 0.3052 0.4169 0.9743 0.9743 0.8507
0.8507 0.6435 0.6435 0.8466 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20540.70014988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31689852
PAW double counting = 18943.69549787 -18799.24364741
entropy T*S EENTRO = 0.04922238
eigenvalues EBANDS = -2134.12000817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43387902 eV
energy without entropy = -383.48310140 energy(sigma->0) = -383.45028648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9199828E-04 (-0.4147325E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1498661 magnetization
Broyden mixing:
rms(total) = 0.40078E-03 rms(broyden)= 0.39985E-03
rms(prec ) = 0.43149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
8.5442 5.9817 3.3841 2.5334 2.1779 2.0098 2.0098 1.1631 1.1631 1.2244
1.1263 1.1263 0.9156 0.9156 0.9927 0.9927 0.3052 0.3052 0.4169 0.8476
0.8476 0.6429 0.6429 0.7765 0.7765 0.7321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20540.72626072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31725691
PAW double counting = 18943.61221265 -18799.16041014
entropy T*S EENTRO = 0.04922536
eigenvalues EBANDS = -2134.09430274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43397102 eV
energy without entropy = -383.48319637 energy(sigma->0) = -383.45037947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1806897E-04 (-0.1085722E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1498671 magnetization
Broyden mixing:
rms(total) = 0.29418E-03 rms(broyden)= 0.29414E-03
rms(prec ) = 0.31442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6185
8.6239 5.9598 3.3499 2.3336 2.3336 2.1803 2.1803 1.1843 1.1843 1.1408
1.1408 0.3052 0.3052 1.1097 0.9080 0.9080 0.9797 0.9797 0.8386 0.8386
0.8605 0.8605 0.4169 0.7451 0.7451 0.6439 0.6439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20540.72883529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31716371
PAW double counting = 18943.47889287 -18799.02705565
entropy T*S EENTRO = 0.04922776
eigenvalues EBANDS = -2134.09169017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43398909 eV
energy without entropy = -383.48321685 energy(sigma->0) = -383.45039834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5547561E-05 (-0.6717403E-07)
number of electron 184.0000018 magnetization
augmentation part 6.1498671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14184.32660208
-Hartree energ DENC = -20540.73022828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31711149
PAW double counting = 18943.48346883 -18799.03159170
entropy T*S EENTRO = 0.04922893
eigenvalues EBANDS = -2134.09029157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43399463 eV
energy without entropy = -383.48322356 energy(sigma->0) = -383.45040428
--------------------------------------------------------------------------------------------------------
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 -57.5668 2 -57.3843 3 -57.9736 4 -57.6438 5 -57.5703
6 -58.0468 7 -93.0375 8 -93.5073 9 -93.0277 10 -92.7670
11 -92.7829 12 -93.1828 13 -93.5862 14 -93.1521 15 -92.7963
16 -92.9094 17 -79.3283 18 -79.6874 19 -80.4350 20 -80.2321
21 -79.5525 22 -79.8324 23 -80.5067 24 -80.2833 25 -71.9779
26 -72.2370 27 -72.2254 28 -71.9726 29 -72.1978 30 -72.3113
31 -41.7027 32 -41.6070 33 -43.3883 34 -41.2013 35 -41.1499
36 -41.2576 37 -41.7709 38 -41.8006 39 -41.7316 40 -44.7615
41 -44.6776 42 -39.7494 43 -39.8007 44 -39.7021 45 -39.8165
46 -39.7214 47 -39.8286 48 -42.9324 49 -42.8918 50 -42.8559
51 -42.9596 52 -41.7906 53 -41.7062 54 -43.5507 55 -41.4023
56 -41.3549 57 -41.4670 58 -41.8191 59 -41.8525 60 -41.7966
61 -44.7854 62 -44.7784 63 -39.8687 64 -39.8306 65 -39.8402
66 -39.7440 67 -39.8554 68 -39.8821 69 -43.1042 70 -43.2306
71 -43.0188 72 -42.9326
E-fermi : -5.2090 XC(G=0): -1.0359 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0568 2.00000
2 -25.0107 2.00000
3 -24.5148 2.00000
4 -24.4492 2.00000
5 -24.1732 2.00000
6 -24.0197 2.00000
7 -23.6719 2.00000
8 -23.4959 2.00000
9 -20.5401 2.00000
10 -20.5354 2.00000
11 -20.3772 2.00000
12 -20.3276 2.00000
13 -19.6020 2.00000
14 -19.5407 2.00000
15 -17.3128 2.00000
16 -17.2271 2.00000
17 -16.8301 2.00000
18 -16.6982 2.00000
19 -16.4230 2.00000
20 -16.2662 2.00000
21 -13.7297 2.00000
22 -13.5855 2.00000
23 -13.3864 2.00000
24 -13.2318 2.00000
25 -12.8253 2.00000
26 -12.7789 2.00000
27 -12.5489 2.00000
28 -12.5081 2.00000
29 -12.2839 2.00000
30 -12.1368 2.00000
31 -11.7248 2.00000
32 -11.6199 2.00000
33 -11.5376 2.00000
34 -11.3838 2.00000
35 -11.2989 2.00000
36 -11.2165 2.00000
37 -10.5639 2.00000
38 -10.5342 2.00000
39 -10.2681 2.00000
40 -10.1836 2.00000
41 -10.0128 2.00000
42 -9.9287 2.00000
43 -9.8603 2.00000
44 -9.7876 2.00000
45 -9.6708 2.00000
46 -9.6289 2.00000
47 -9.5497 2.00000
48 -9.5040 2.00000
49 -9.4497 2.00000
50 -9.3780 2.00000
51 -9.3226 2.00000
52 -9.1922 2.00000
53 -9.1334 2.00000
54 -9.0831 2.00000
55 -9.0658 2.00000
56 -8.9393 2.00000
57 -8.8078 2.00000
58 -8.7169 2.00000
59 -8.6478 2.00000
60 -8.6302 2.00000
61 -8.4922 2.00000
62 -8.4484 2.00000
63 -8.2364 2.00000
64 -8.1900 2.00000
65 -8.1082 2.00000
66 -8.0664 2.00000
67 -7.9434 2.00000
68 -7.9083 2.00000
69 -7.8468 2.00000
70 -7.7918 2.00000
71 -7.5696 2.00000
72 -7.4781 2.00000
73 -7.4596 2.00000
74 -7.3444 2.00000
75 -7.2202 2.00000
76 -7.1148 2.00000
77 -7.0852 2.00000
78 -6.9879 2.00000
79 -6.8915 2.00000
80 -6.8273 2.00000
81 -6.7956 2.00000
82 -6.7289 2.00000
83 -6.6933 2.00000
84 -6.5418 2.00000
85 -6.1181 2.00000
86 -6.0608 2.00000
87 -5.9310 2.00000
88 -5.8961 2.00001
89 -5.4206 2.06028
90 -5.3908 2.02577
91 -5.3804 2.00639
92 -5.3456 1.90754
93 -0.8364 -0.00000
94 -0.7598 -0.00000
95 -0.3809 -0.00000
96 -0.3303 -0.00000
97 -0.2015 -0.00000
98 -0.1153 -0.00000
99 -0.0437 -0.00000
100 -0.0290 -0.00000
101 0.1507 0.00000
102 0.2444 0.00000
103 0.2807 0.00000
104 0.3343 0.00000
105 0.3806 0.00000
106 0.4020 0.00000
107 0.5109 0.00000
108 0.5208 0.00000
109 0.5482 0.00000
110 0.6088 0.00000
111 0.6318 0.00000
112 0.6595 0.00000
113 0.6740 0.00000
114 0.6996 0.00000
115 0.7491 0.00000
116 0.7713 0.00000
117 0.8062 0.00000
118 0.8132 0.00000
119 0.8336 0.00000
120 0.8482 0.00000
121 0.9020 0.00000
122 0.9228 0.00000
123 0.9318 0.00000
124 1.0475 0.00000
125 1.0598 0.00000
126 1.0788 0.00000
127 1.0882 0.00000
128 1.1161 0.00000
129 1.1606 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.315 0.002 -0.003 8.444 -0.003 0.005
0.003 0.004 0.002 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.005 8.444 -0.003 0.005 -18.658 0.005 -0.010
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.003 0.004 0.005 -0.002 8.432 -0.010 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.275 -3.086 0.098 0.197 -0.036 0.015 0.031 -0.006
-3.086 1.336 -0.074 -0.157 0.035 -0.008 -0.017 0.004
0.098 -0.074 1.593 -0.001 -0.006 0.138 -0.003 0.006
0.197 -0.157 -0.001 1.589 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.006 0.001 1.604 0.006 -0.002 0.125
0.015 -0.008 0.138 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 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 4996.21676 3850.90049 5337.19669 622.33171 -445.65596 1337.11403
Hartree 6985.74468 5970.70328 7584.28431 531.94212 -378.59554 1300.37500
E(xc) -723.96533 -724.20743 -724.05779 0.25528 -0.29960 -0.08835
Local -13972.94508-11808.27023-14891.28820 -1149.09456 803.58211 -2640.63009
n-local -65.88566 -62.71120 -64.71337 -0.38020 0.03198 -2.29160
augment 10.97550 10.11510 10.11442 -0.25238 1.42670 0.00171
Kinetic 2747.44559 2741.04846 2723.82702 -5.22364 19.92741 5.52529
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6507988 -9.6587788 -11.8741647 -0.4216675 0.4170925 0.0059915
in kB -1.7180323 -1.7194529 -2.1138353 -0.0750651 0.0742507 0.0010666
external PRESSURE = -1.8504402 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
-----------------------------------------------------------------------------------------------
0.956E+02 -.320E+02 -.107E+03 -.945E+02 0.307E+02 0.104E+03 -.106E+01 0.133E+01 0.327E+01 0.176E-03 0.277E-04 0.733E-04
0.556E+02 0.183E+03 0.254E+02 -.553E+02 -.180E+03 -.250E+02 -.328E+00 -.314E+01 -.321E+00 0.211E-03 -.187E-04 -.143E-03
0.153E+03 0.112E+03 0.252E+02 -.151E+03 -.109E+03 -.250E+02 -.168E+01 -.251E+01 -.250E+00 0.717E-04 0.299E-05 0.103E-04
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0.789E+02 -.576E+02 -.969E+02 -.759E+02 0.574E+02 0.960E+02 -.308E+01 0.257E+00 0.819E+00 -.756E-03 0.232E-04 -.598E-03
0.539E+02 -.148E+03 -.618E+02 -.517E+02 0.147E+03 0.605E+02 -.226E+01 0.170E+01 0.121E+01 -.198E-03 -.226E-03 0.426E-04
0.806E+02 0.529E+02 -.406E+01 -.830E+02 -.548E+02 0.241E+01 0.246E+01 0.196E+01 0.154E+01 0.225E-03 0.192E-04 -.104E-03
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-.240E+02 -.161E+03 0.232E+02 0.256E+02 0.163E+03 -.247E+02 -.175E+01 -.259E+01 0.139E+01 0.105E-02 0.640E-03 -.635E-03
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0.133E+02 0.162E+03 -.765E+02 -.136E+02 -.164E+03 0.777E+02 0.246E+00 0.230E+01 -.119E+01 0.103E-02 -.526E-03 -.100E-02
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-.204E+03 0.102E+03 0.492E+02 0.206E+03 -.105E+03 -.508E+02 -.215E+01 0.205E+01 0.148E+01 -.823E-04 -.484E-04 -.823E-03
0.542E+02 0.976E+02 0.852E+02 -.560E+02 -.981E+02 -.871E+02 0.164E+01 0.711E+00 0.179E+01 -.223E-03 0.164E-03 -.291E-03
0.781E+02 0.109E+03 -.103E+03 -.795E+02 -.110E+03 0.104E+03 0.196E+01 0.462E+00 -.893E+00 -.117E-02 -.151E-03 -.155E-02
-.874E+02 -.548E+02 0.263E+03 0.122E+03 0.492E+02 -.275E+03 -.349E+02 0.568E+01 0.113E+02 0.503E-03 -.592E-04 0.454E-05
0.707E+02 -.569E+02 -.991E+02 -.773E+02 0.539E+02 0.116E+03 0.646E+01 0.309E+01 -.167E+02 0.429E-03 0.362E-03 -.763E-03
0.624E+02 -.113E+03 0.243E+03 -.282E+02 0.105E+03 -.242E+03 -.342E+02 0.869E+01 -.129E+01 0.229E-03 -.118E-03 -.802E-04
0.231E+03 -.229E+03 -.553E+02 -.214E+03 0.262E+03 0.480E+02 -.163E+02 -.332E+02 0.723E+01 0.182E-03 -.935E-04 0.143E-03
-.172E+02 0.196E+02 0.288E+03 -.577E+00 -.473E+02 -.306E+03 0.179E+02 0.278E+02 0.178E+02 -.843E-03 -.197E-03 -.268E-03
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-.306E+03 -.173E+03 -.285E+02 0.332E+03 0.159E+03 0.480E+01 -.264E+02 0.137E+02 0.235E+02 -.317E-03 -.247E-03 -.848E-04
-.974E+01 0.491E+02 -.107E+02 0.962E+01 -.505E+02 0.116E+02 0.489E-01 0.125E+01 -.913E+00 0.219E-02 0.105E-02 -.122E-02
0.946E+02 0.428E+02 -.202E+03 -.935E+02 -.585E+02 0.206E+03 -.100E+01 0.158E+02 -.364E+01 0.434E-03 0.683E-03 -.478E-03
-.485E+00 -.124E+03 0.721E+02 -.145E+02 0.125E+03 -.787E+02 0.153E+02 -.925E+00 0.653E+01 -.116E-02 0.726E-03 -.109E-02
-.371E+02 0.125E+03 0.242E+00 0.365E+02 -.126E+03 -.953E-01 0.607E+00 0.753E+00 -.769E-01 -.418E-03 -.104E-03 -.159E-02
-.641E+02 0.786E+02 -.206E+03 0.502E+02 -.839E+02 0.210E+03 0.123E+02 0.516E+01 -.498E+01 0.381E-03 0.356E-03 -.842E-03
-.701E+02 0.183E+03 0.101E+03 0.562E+02 -.184E+03 -.107E+03 0.142E+02 0.124E+01 0.632E+01 -.195E-03 0.276E-03 -.994E-04
0.435E+02 0.276E+02 -.720E+02 -.451E+02 -.303E+02 0.763E+02 0.164E+01 0.270E+01 -.422E+01 0.975E-05 0.198E-04 0.234E-04
0.804E+01 -.741E+02 -.423E+02 -.691E+01 0.789E+02 0.440E+02 -.116E+01 -.486E+01 -.174E+01 0.329E-04 -.621E-05 0.210E-04
0.430E+02 -.505E+02 0.766E+02 -.490E+02 0.542E+02 -.804E+02 0.597E+01 -.375E+01 0.387E+01 0.700E-04 -.149E-05 -.305E-04
0.262E+02 0.635E+02 -.495E+02 -.269E+02 -.659E+02 0.544E+02 0.733E+00 0.237E+01 -.481E+01 0.349E-04 -.464E-05 -.606E-04
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0.492E+02 0.581E+02 0.412E+02 -.530E+02 -.598E+02 -.445E+02 0.387E+01 0.167E+01 0.330E+01 0.704E-04 -.993E-05 -.157E-04
0.714E+02 0.138E+02 0.470E+02 -.752E+02 -.132E+02 -.507E+02 0.387E+01 -.599E+00 0.367E+01 -.249E-04 0.878E-05 -.434E-04
0.565E+02 0.401E+02 -.475E+02 -.588E+02 -.419E+02 0.520E+02 0.229E+01 0.175E+01 -.450E+01 -.194E-04 -.635E-05 0.687E-04
0.295E+01 0.679E+02 0.275E+02 0.254E+00 -.719E+02 -.292E+02 -.323E+01 0.396E+01 0.173E+01 0.561E-04 -.369E-04 -.299E-04
0.650E+02 -.605E+02 0.924E+02 -.696E+02 0.646E+02 -.980E+02 0.468E+01 -.402E+01 0.558E+01 -.886E-05 0.190E-04 -.807E-04
0.113E+03 0.504E+00 -.437E+02 -.121E+03 -.240E+01 0.469E+02 0.741E+01 0.189E+01 -.323E+01 -.159E-04 -.947E-05 0.528E-04
-.122E+02 -.350E+02 0.486E+02 0.132E+02 0.360E+02 -.516E+02 -.105E+01 -.888E+00 0.289E+01 0.333E-03 0.380E-04 0.677E-04
0.797E+01 -.627E+02 -.275E+02 -.806E+01 0.653E+02 0.295E+02 0.724E-01 -.248E+01 -.192E+01 0.239E-03 0.541E-04 -.141E-03
-.146E+02 0.404E+02 -.869E+01 0.161E+02 -.425E+02 0.103E+02 -.152E+01 0.208E+01 -.163E+01 0.320E-04 0.357E-03 -.202E-03
-.745E+01 0.236E+02 0.561E+02 0.755E+01 -.245E+02 -.593E+02 -.154E+00 0.769E+00 0.303E+01 0.184E-03 0.343E-03 0.237E-03
0.256E+02 0.598E+02 -.142E+01 -.275E+02 -.619E+02 0.145E+00 0.195E+01 0.205E+01 0.127E+01 0.783E-04 -.110E-03 -.181E-03
-.174E+02 0.437E+02 -.313E+02 0.198E+02 -.452E+02 0.325E+02 -.248E+01 0.147E+01 -.122E+01 0.257E-03 -.172E-04 -.168E-03
0.856E+02 -.195E+02 -.255E+02 -.924E+02 0.218E+02 0.243E+02 0.672E+01 -.229E+01 0.118E+01 -.567E-03 0.274E-03 -.139E-03
-.182E+02 -.441E+02 -.776E+02 0.214E+02 0.482E+02 0.821E+02 -.327E+01 -.425E+01 -.459E+01 0.380E-03 0.472E-03 0.361E-03
-.465E+02 -.366E+02 0.645E+02 0.517E+02 0.385E+02 -.690E+02 -.525E+01 -.198E+01 0.443E+01 -.109E-02 -.369E-03 0.779E-03
-.155E+01 -.556E+02 -.597E+02 0.248E+01 0.590E+02 0.663E+02 -.982E+00 -.329E+01 -.638E+01 -.204E-03 -.600E-03 -.133E-02
-.202E+02 -.102E+02 -.858E+02 0.196E+02 0.103E+02 0.910E+02 0.602E+00 -.556E-01 -.523E+01 -.622E-04 0.216E-04 -.164E-04
-.939E+02 0.158E+02 -.750E+01 0.989E+02 -.176E+02 0.665E+01 -.494E+01 0.177E+01 0.858E+00 -.707E-04 0.649E-05 -.408E-04
-.380E+02 -.608E+02 0.757E+02 0.412E+02 0.673E+02 -.787E+02 -.322E+01 -.661E+01 0.301E+01 -.992E-04 -.363E-04 -.701E-04
0.152E+02 -.522E+01 -.815E+02 -.152E+02 0.436E+01 0.867E+02 0.165E+00 0.866E+00 -.531E+01 -.133E-03 0.744E-04 -.147E-03
0.420E+02 0.270E+02 0.534E+01 -.452E+02 -.309E+02 -.766E+01 0.299E+01 0.387E+01 0.235E+01 -.268E-03 0.852E-04 -.234E-03
0.422E+02 -.639E+02 -.880E+01 -.445E+02 0.686E+02 0.783E+01 0.229E+01 -.470E+01 0.981E+00 -.149E-03 -.129E-03 -.123E-03
0.114E+02 -.816E+02 0.142E+02 -.116E+02 0.865E+02 -.164E+02 0.201E+00 -.491E+01 0.214E+01 -.434E-04 -.248E-04 -.420E-05
0.446E+01 -.354E+02 -.732E+02 -.422E+01 0.360E+02 0.785E+02 -.206E+00 -.568E+00 -.530E+01 -.419E-04 -.314E-04 0.981E-04
0.621E+02 -.146E+02 -.398E+00 -.668E+02 0.123E+02 -.686E+00 0.475E+01 0.230E+01 0.107E+01 -.116E-03 -.986E-04 -.218E-04
-.317E+02 -.891E+02 0.868E+02 0.334E+02 0.953E+02 -.917E+02 -.167E+01 -.627E+01 0.502E+01 -.323E-04 -.239E-04 -.910E-04
-.366E+02 -.905E+02 -.717E+02 0.369E+02 0.968E+02 0.777E+02 -.301E+00 -.613E+01 -.580E+01 -.350E-04 -.382E-04 0.175E-04
-.460E+02 0.150E+02 0.512E+02 0.467E+02 -.152E+02 -.541E+02 -.696E+00 0.154E+00 0.296E+01 -.535E-04 0.129E-04 -.627E-04
-.710E+02 0.258E+02 -.191E+02 0.734E+02 -.266E+02 0.208E+02 -.244E+01 0.832E+00 -.170E+01 0.632E-04 0.500E-05 -.180E-03
0.376E+02 0.433E+02 -.262E+00 -.402E+02 -.446E+02 0.127E+01 0.265E+01 0.131E+01 -.963E+00 -.220E-04 0.716E-04 -.941E-04
0.711E+01 0.974E+00 0.519E+02 -.764E+01 0.777E+00 -.543E+02 0.552E+00 -.177E+01 0.246E+01 -.707E-04 0.533E-04 0.124E-04
0.373E+02 -.269E+01 -.280E+02 -.396E+02 0.469E+01 0.283E+02 0.233E+01 -.202E+01 -.283E+00 -.270E-03 0.128E-03 -.240E-03
0.178E+02 0.570E+02 -.252E+02 -.189E+02 -.598E+02 0.256E+02 0.103E+01 0.287E+01 -.439E+00 -.154E-03 -.120E-03 -.211E-03
-.261E+02 -.594E+02 -.552E+02 0.274E+02 0.673E+02 0.571E+02 -.114E+01 -.730E+01 -.173E+01 0.991E-04 0.781E-03 0.108E-03
-.765E+02 0.588E+02 -.460E+02 0.835E+02 -.641E+02 0.479E+02 -.611E+01 0.459E+01 -.169E+01 0.599E-03 -.414E-03 0.775E-04
-.702E+02 0.115E+02 0.646E+02 0.753E+02 -.100E+02 -.693E+02 -.516E+01 -.153E+01 0.473E+01 -.232E-04 0.664E-04 0.142E-05
-.345E+02 0.829E+02 -.319E+02 0.363E+02 -.878E+02 0.357E+02 -.188E+01 0.524E+01 -.410E+01 -.285E-04 0.511E-04 -.156E-04
-----------------------------------------------------------------------------------------------
0.405E+02 -.601E+02 -.346E+02 0.369E-12 -.284E-12 0.483E-12 -.404E+02 0.600E+02 0.347E+02 0.870E-03 0.583E-02 -.154E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24171 10.56526 4.70963 0.041671 -0.022717 0.000271
7.78794 7.95439 3.99232 0.013296 -0.049374 0.000613
3.88664 9.14187 3.23074 0.003634 -0.001297 -0.004056
19.59107 12.76577 7.47238 0.059051 0.033150 0.009510
16.72576 11.60378 7.55854 -0.085468 -0.023616 -0.078673
18.07542 15.50018 7.47041 -0.020801 0.006679 -0.041369
7.85191 9.81554 4.08841 0.074139 -0.015148 -0.104814
4.84345 10.72953 3.49526 0.010605 0.001460 0.062213
10.60270 10.81736 5.23961 -0.079414 -0.160588 -0.100142
13.24804 9.49969 5.20340 0.061097 0.071289 0.155643
11.03047 8.46252 7.09779 -0.035680 0.045953 -0.030691
18.41120 11.48887 6.77335 -0.001652 -0.000918 0.031032
19.51006 14.49323 6.79717 0.006731 0.072635 0.016605
19.29837 8.43050 6.71584 0.096388 -0.059347 -0.121333
17.35071 6.39636 5.65314 -0.213939 0.237610 -0.175453
17.17644 7.30441 8.55874 0.581573 0.071253 0.646902
8.21262 10.43578 2.59819 0.062446 0.032302 0.012634
9.06367 10.22961 5.13502 -0.063124 0.034817 0.036588
5.57630 11.25307 2.08292 -0.044382 0.008257 0.008358
3.79040 11.94760 3.92501 -0.054546 0.037552 -0.013901
18.26991 11.65675 5.12906 0.080314 0.105748 0.059300
19.01433 9.99589 7.12464 -0.053424 -0.004030 -0.004133
19.41896 14.26165 5.13932 -0.053604 0.136116 -0.084161
20.93010 15.33114 7.03907 0.015682 -0.125472 -0.130110
11.63814 9.55379 5.85956 -0.064712 -0.073220 0.022060
10.14503 9.21012 8.37868 0.151765 0.138952 0.124754
13.85772 11.11411 5.25883 0.237648 0.114041 -0.105758
17.93713 7.38254 6.97852 -0.010452 0.071236 0.068182
18.27118 7.69437 9.87478 -1.652411 -0.129154 -0.982327
18.37160 5.14502 5.06828 0.310544 -0.512856 0.239340
5.89121 9.99484 5.58605 -0.004882 0.020919 0.038156
6.48321 11.58346 5.06330 -0.029533 -0.003033 0.017490
7.46981 10.88881 2.14755 -0.014665 -0.044831 0.037733
7.63039 7.48347 4.97183 -0.026804 -0.000480 0.075075
8.73694 7.56750 3.59229 0.016659 0.008849 -0.027702
6.98526 7.62203 3.31768 -0.019676 -0.014538 -0.020419
3.09346 9.27581 2.47854 0.009029 -0.016586 0.006318
3.41505 8.79540 4.16475 0.007515 0.008129 -0.022429
4.55206 8.33844 2.87971 -0.018859 0.001151 -0.004893
5.01069 11.71572 1.44519 -0.002682 0.023901 -0.042696
2.93196 11.69752 4.29917 0.010824 -0.001897 -0.010856
11.09626 11.21990 3.90158 0.042327 0.047270 -0.111003
10.56259 11.98521 6.15377 -0.018607 0.093593 0.105255
13.99034 8.47890 6.00567 0.027136 -0.038511 -0.002347
13.31995 9.13469 3.76584 -0.055481 -0.083721 -0.141636
10.09035 7.48274 6.48666 -0.020712 -0.034239 -0.006207
12.21650 7.77522 7.67716 0.009645 0.001388 0.029570
9.20081 9.54607 8.20516 -0.044272 -0.022181 -0.035673
10.62056 9.83741 9.03132 -0.061561 -0.128578 -0.113610
14.61542 11.38777 4.63300 -0.063531 -0.062955 -0.084596
14.00452 11.56407 6.15654 -0.054147 0.048284 0.201376
19.45729 12.78649 8.56736 0.034948 0.026370 0.004538
20.61548 12.40449 7.28499 0.074049 -0.020323 0.008938
18.67639 12.48207 4.78096 -0.071858 -0.112045 0.070333
16.70506 11.43047 8.64507 0.102038 0.000879 -0.047101
16.11849 10.82267 7.07995 -0.196239 -0.012031 0.039341
16.25807 12.57958 7.35285 -0.017591 -0.031164 0.005093
18.04629 16.50868 7.02747 0.017723 -0.014574 0.017433
18.13408 15.61342 8.56620 0.039337 -0.007696 -0.057976
17.10982 15.02016 7.24866 0.019889 -0.020265 -0.013418
19.61741 15.02171 4.56377 -0.024336 -0.130088 0.113255
20.93598 16.02601 7.70826 0.002831 0.161864 0.157746
19.63597 8.32802 5.25715 -0.009171 -0.008557 0.086630
20.47704 8.02300 7.53543 -0.028769 -0.023462 -0.013402
16.08961 5.77273 6.14449 -0.001532 -0.020123 0.041652
17.09679 7.26011 4.46016 0.015968 -0.019413 0.061075
16.06112 8.28694 8.68903 -0.006799 -0.013799 -0.039044
16.68863 5.90595 8.75618 -0.011617 0.060251 -0.031328
18.43315 8.65682 10.09492 0.184420 0.659185 0.208978
19.05184 7.12004 10.07943 0.976316 -0.643582 0.252658
19.11453 5.36673 4.40837 -0.029039 0.005058 0.009818
18.66098 4.37425 5.68507 -0.131265 0.320267 -0.279210
-----------------------------------------------------------------------------------
total drift: 0.031060 -0.061043 0.000196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4339946327 eV
energy without entropy= -383.4832235628 energy(sigma->0) = -383.45040428
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.507 0.017 2.197
3 0.671 1.504 0.017 2.192
4 0.672 1.498 0.013 2.184
5 0.673 1.508 0.017 2.197
6 0.671 1.501 0.017 2.189
7 0.667 0.960 0.334 1.961
8 0.673 0.960 0.319 1.951
9 0.678 0.965 0.268 1.912
10 0.680 0.989 0.240 1.910
11 0.679 0.981 0.234 1.894
12 0.666 0.963 0.336 1.966
13 0.672 0.959 0.318 1.948
14 0.673 0.963 0.274 1.910
15 0.679 0.985 0.240 1.904
16 0.678 0.967 0.227 1.873
17 1.243 2.951 0.010 4.204
18 1.235 2.972 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.945 0.010 4.199
22 1.235 2.978 0.005 4.217
23 1.242 2.950 0.010 4.201
24 1.245 2.947 0.011 4.202
25 0.974 2.197 0.006 3.176
26 0.964 2.230 0.014 3.208
27 0.968 2.231 0.014 3.213
28 0.974 2.197 0.006 3.177
29 0.961 2.252 0.015 3.227
30 0.965 2.230 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.154
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.164
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.156 0.006 0.000 0.163
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.165 0.004 0.000 0.170
70 0.168 0.004 0.000 0.173
71 0.161 0.004 0.000 0.165
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.12 55.79 3.03 91.94
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 681.142
User time (sec): 605.555
System time (sec): 75.586
Elapsed time (sec): 683.799
Maximum memory used (kb): 1305744.
Average memory used (kb): N/A
Minor page faults: 382871
Major page faults: 0
Voluntary context switches: 12213