iterations/neb0_image03_iter36_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 05:39:19
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 0.397 0.267- 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 0.639 0.498- 53 1.10 52 1.10 13 1.85 12 1.87
5 0.559 0.580 0.507- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.602 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.490 0.273- 18 1.65 17 1.66 2 1.86 1 1.88
8 0.162 0.536 0.233- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.354 0.541 0.350- 42 1.48 43 1.48 18 1.65 25 1.75
10 0.441 0.474 0.345- 45 1.48 44 1.49 27 1.73 25 1.74
11 0.368 0.423 0.474- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.614 0.575 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 1.85 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 1.50 30 1.70 28 1.75
16 0.572 0.365 0.569- 67 1.49 68 1.49 28 1.75 29 1.80
17 0.273 0.520 0.172- 33 0.98 7 1.66
18 0.302 0.511 0.342- 7 1.65 9 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.67
20 0.127 0.597 0.263- 41 0.97 8 1.67
21 0.608 0.583 0.343- 54 0.99 12 1.66
22 0.635 0.500 0.475- 14 1.64 12 1.65
23 0.648 0.713 0.342- 61 0.98 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 0.460 0.559- 48 1.02 49 1.03 11 1.73
27 0.460 0.556 0.347- 51 1.01 50 1.03 10 1.73
28 0.598 0.369 0.465- 14 1.74 16 1.75 15 1.75
29 0.610 0.385 0.659- 70 0.96 69 0.98 16 1.80
30 0.612 0.258 0.337- 71 1.02 72 1.04 15 1.70
31 0.197 0.500 0.372- 1 1.10
32 0.217 0.579 0.337- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.240- 2 1.10
36 0.233 0.381 0.222- 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 0.097- 19 0.97
41 0.098 0.584 0.287- 20 0.97
42 0.370 0.561 0.261- 9 1.48
43 0.352 0.599 0.411- 9 1.48
44 0.466 0.424 0.399- 10 1.49
45 0.444 0.455 0.250- 10 1.48
46 0.337 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 1.03
50 0.487 0.569 0.309- 27 1.03
51 0.465 0.578 0.407- 27 1.01
52 0.649 0.639 0.571- 4 1.10
53 0.688 0.621 0.485- 4 1.10
54 0.622 0.624 0.318- 21 0.99
55 0.557 0.573 0.579- 5 1.10
56 0.540 0.540 0.475- 5 1.10
57 0.542 0.628 0.491- 5 1.10
58 0.601 0.826 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 0.303- 23 0.98
62 0.698 0.802 0.514- 24 0.96
63 0.654 0.417 0.351- 14 1.50
64 0.683 0.401 0.503- 14 1.49
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.50
67 0.535 0.414 0.580- 16 1.49
68 0.556 0.295 0.584- 16 1.49
69 0.614 0.432 0.672- 29 0.98
70 0.634 0.357 0.672- 29 0.96
71 0.637 0.269 0.293- 30 1.02
72 0.621 0.218 0.378- 30 1.04
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)
0.208309170 0.528293950 0.313924890
0.259568060 0.397491720 0.266827000
0.129630150 0.457144250 0.215456900
0.653392530 0.638764360 0.497807530
0.558639950 0.580390440 0.506748790
0.602472470 0.775237010 0.497684600
0.261838690 0.490469220 0.272891530
0.161774070 0.536289410 0.232979770
0.353701080 0.541166680 0.350029140
0.441146590 0.474254160 0.345428680
0.367873430 0.423001340 0.473514910
0.614152650 0.574962100 0.452059170
0.650441430 0.724944520 0.452657270
0.643222520 0.421788140 0.448094270
0.578325650 0.319818340 0.376911100
0.571866800 0.364849790 0.569472110
0.273406040 0.519939260 0.172372020
0.302478310 0.511435210 0.341691160
0.186161420 0.562736780 0.138927330
0.126848020 0.597009990 0.262896730
0.607779980 0.583392610 0.342538750
0.634575530 0.500326980 0.474976440
0.648304210 0.712799240 0.342147560
0.697590680 0.767271700 0.469155580
0.388024870 0.477812520 0.391150690
0.338057420 0.460011120 0.558859870
0.460336510 0.555659420 0.347398820
0.597841420 0.369285900 0.465285570
0.609771800 0.385068080 0.658577390
0.611517430 0.257577860 0.336755260
0.196599160 0.499819760 0.372309100
0.216539230 0.579248810 0.337085960
0.249235180 0.544419620 0.142810600
0.254252410 0.373522580 0.331715480
0.291136090 0.377875670 0.240260220
0.232829790 0.381188550 0.221685260
0.103253980 0.464214940 0.165243130
0.113784170 0.440125200 0.277789410
0.151656720 0.416718860 0.192208460
0.167043410 0.585878000 0.096924080
0.098064990 0.584420010 0.287039370
0.370156900 0.561385710 0.261370140
0.352194330 0.599212600 0.410876800
0.466396640 0.424227490 0.399465040
0.443751310 0.455400890 0.250270420
0.336624210 0.374106950 0.432462490
0.407446510 0.388517820 0.511692010
0.306708620 0.477076350 0.546923900
0.353813650 0.492127820 0.602103580
0.487243970 0.568533240 0.308705030
0.464603100 0.578443180 0.407081530
0.648718470 0.639470960 0.570755940
0.687594520 0.621240310 0.485293230
0.622188440 0.623912450 0.318351710
0.557335880 0.572631030 0.579393950
0.539640170 0.539889720 0.474771300
0.542222840 0.628375080 0.491037380
0.601339120 0.825661740 0.468040650
0.604349170 0.780998910 0.570822040
0.570200880 0.751358920 0.483184680
0.653935340 0.751252720 0.303439900
0.697685450 0.801751900 0.513712480
0.654289150 0.416636180 0.350546930
0.682604300 0.401429790 0.502686800
0.536067000 0.289281520 0.409646110
0.569617200 0.363293650 0.297482600
0.534831790 0.413866390 0.580191570
0.556405690 0.294679240 0.583943960
0.613903940 0.432481860 0.672437810
0.634494130 0.356705600 0.671959660
0.636511890 0.268512480 0.292926960
0.621359420 0.218215920 0.377939450
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)
0.20830917 0.52829395 0.31392489
0.25956806 0.39749172 0.26682700
0.12963015 0.45714425 0.21545690
0.65339253 0.63876436 0.49780753
0.55863995 0.58039044 0.50674879
0.60247247 0.77523701 0.49768460
0.26183869 0.49046922 0.27289153
0.16177407 0.53628941 0.23297977
0.35370108 0.54116668 0.35002914
0.44114659 0.47425416 0.34542868
0.36787343 0.42300134 0.47351491
0.61415265 0.57496210 0.45205917
0.65044143 0.72494452 0.45265727
0.64322252 0.42178814 0.44809427
0.57832565 0.31981834 0.37691110
0.57186680 0.36484979 0.56947211
0.27340604 0.51993926 0.17237202
0.30247831 0.51143521 0.34169116
0.18616142 0.56273678 0.13892733
0.12684802 0.59700999 0.26289673
0.60777998 0.58339261 0.34253875
0.63457553 0.50032698 0.47497644
0.64830421 0.71279924 0.34214756
0.69759068 0.76727170 0.46915558
0.38802487 0.47781252 0.39115069
0.33805742 0.46001112 0.55885987
0.46033651 0.55565942 0.34739882
0.59784142 0.36928590 0.46528557
0.60977180 0.38506808 0.65857739
0.61151743 0.25757786 0.33675526
0.19659916 0.49981976 0.37230910
0.21653923 0.57924881 0.33708596
0.24923518 0.54441962 0.14281060
0.25425241 0.37352258 0.33171548
0.29113609 0.37787567 0.24026022
0.23282979 0.38118855 0.22168526
0.10325398 0.46421494 0.16524313
0.11378417 0.44012520 0.27778941
0.15165672 0.41671886 0.19220846
0.16704341 0.58587800 0.09692408
0.09806499 0.58442001 0.28703937
0.37015690 0.56138571 0.26137014
0.35219433 0.59921260 0.41087680
0.46639664 0.42422749 0.39946504
0.44375131 0.45540089 0.25027042
0.33662421 0.37410695 0.43246249
0.40744651 0.38851782 0.51169201
0.30670862 0.47707635 0.54692390
0.35381365 0.49212782 0.60210358
0.48724397 0.56853324 0.30870503
0.46460310 0.57844318 0.40708153
0.64871847 0.63947096 0.57075594
0.68759452 0.62124031 0.48529323
0.62218844 0.62391245 0.31835171
0.55733588 0.57263103 0.57939395
0.53964017 0.53988972 0.47477130
0.54222284 0.62837508 0.49103738
0.60133912 0.82566174 0.46804065
0.60434917 0.78099891 0.57082204
0.57020088 0.75135892 0.48318468
0.65393534 0.75125272 0.30343990
0.69768545 0.80175190 0.51371248
0.65428915 0.41663618 0.35054693
0.68260430 0.40142979 0.50268680
0.53606700 0.28928152 0.40964611
0.56961720 0.36329365 0.29748260
0.53483179 0.41386639 0.58019157
0.55640569 0.29467924 0.58394396
0.61390394 0.43248186 0.67243781
0.63449413 0.35670560 0.67195966
0.63651189 0.26851248 0.29292696
0.62135942 0.21821592 0.37793945
position of ions in cartesian coordinates (Angst):
6.24927510 10.56587900 4.70887335
7.78704180 7.94983440 4.00240500
3.88890450 9.14288500 3.23185350
19.60177590 12.77528720 7.46711295
16.75919850 11.60780880 7.60123185
18.07417410 15.50474020 7.46526900
7.85516070 9.80938440 4.09337295
4.85322210 10.72578820 3.49469655
10.61103240 10.82333360 5.25043710
13.23439770 9.48508320 5.18143020
11.03620290 8.46002680 7.10272365
18.42457950 11.49924200 6.78088755
19.51324290 14.49889040 6.78985905
19.29667560 8.43576280 6.72141405
17.34976950 6.39636680 5.65366650
17.15600400 7.29699580 8.54208165
8.20218120 10.39878520 2.58558030
9.07434930 10.22870420 5.12536740
5.58484260 11.25473560 2.08390995
3.80544060 11.94019980 3.94345095
18.23339940 11.66785220 5.13808125
19.03726590 10.00653960 7.12464660
19.44912630 14.25598480 5.13221340
20.92772040 15.34543400 7.03733370
11.64074610 9.55625040 5.86726035
10.14172260 9.20022240 8.38289805
13.81009530 11.11318840 5.21098230
17.93524260 7.38571800 6.97928355
18.29315400 7.70136160 9.87866085
18.34552290 5.15155720 5.05132890
5.89797480 9.99639520 5.58463650
6.49617690 11.58497620 5.05628940
7.47705540 10.88839240 2.14215900
7.62757230 7.47045160 4.97573220
8.73408270 7.55751340 3.60390330
6.98489370 7.62377100 3.32527890
3.09761940 9.28429880 2.47864695
3.41352510 8.80250400 4.16684115
4.54970160 8.33437720 2.88312690
5.01130230 11.71756000 1.45386120
2.94194970 11.68840020 4.30559055
11.10470700 11.22771420 3.92055210
10.56582990 11.98425200 6.16315200
13.99189920 8.48454980 5.99197560
13.31253930 9.10801780 3.75405630
10.09872630 7.48213900 6.48693735
12.22339530 7.77035640 7.67538015
9.20125860 9.54152700 8.20385850
10.61440950 9.84255640 9.03155370
14.61731910 11.37066480 4.63057545
13.93809300 11.56886360 6.10622295
19.46155410 12.78941920 8.56133910
20.62783560 12.42480620 7.27939845
18.66565320 12.47824900 4.77527565
16.72007640 11.45262060 8.69090925
16.18920510 10.79779440 7.12156950
16.26668520 12.56750160 7.36556070
18.04017360 16.51323480 7.02060975
18.13047510 15.61997820 8.56233060
17.10602640 15.02717840 7.24777020
19.61806020 15.02505440 4.55159850
20.93056350 16.03503800 7.70568720
19.62867450 8.33272360 5.25820395
20.47812900 8.02859580 7.54030200
16.08201000 5.78563040 6.14469165
17.08851600 7.26587300 4.46223900
16.04495370 8.27732780 8.70287355
16.69217070 5.89358480 8.75915940
18.41711820 8.64963720 10.08656715
19.03482390 7.13411200 10.07939490
19.09535670 5.37024960 4.39390440
18.64078260 4.36431840 5.66909175
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2383
Maximum index for augmentation-charges 1425 (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) : 0.1450022E+04 (-0.4420661E+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 = 14175.88887565
-Hartree energ DENC = -19691.72319435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91185373
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00437286
eigenvalues EBANDS = -1103.90155263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.02156172 eV
energy without entropy = 1450.02593458 energy(sigma->0) = 1450.02301934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1225482E+04 (-0.1148891E+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 = 14175.88887565
-Hartree energ DENC = -19691.72319435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91185373
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05736105
eigenvalues EBANDS = -2329.44530227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.53954599 eV
energy without entropy = 224.48218494 energy(sigma->0) = 224.52042564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872840E+03 (-0.5842247E+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 = 14175.88887565
-Hartree energ DENC = -19691.72319435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91185373
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03564919
eigenvalues EBANDS = -2916.70760629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.74446989 eV
energy without entropy = -362.78011908 energy(sigma->0) = -362.75635295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7064223E+02 (-0.7039859E+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 = 14175.88887565
-Hartree energ DENC = -19691.72319435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91185373
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03935655
eigenvalues EBANDS = -2987.35354113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38669737 eV
energy without entropy = -433.42605392 energy(sigma->0) = -433.39981622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1599486E+01 (-0.1596694E+01)
number of electron 184.0000016 magnetization
augmentation part 8.2954406 magnetization
Broyden mixing:
rms(total) = 0.42709E+01 rms(broyden)= 0.42685E+01
rms(prec ) = 0.44316E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -19691.72319435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91185373
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03986723
eigenvalues EBANDS = -2988.95353818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98618373 eV
energy without entropy = -435.02605097 energy(sigma->0) = -434.99947281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4620986E+02 (-0.1488776E+02)
number of electron 184.0000019 magnetization
augmentation part 6.3937336 magnetization
Broyden mixing:
rms(total) = 0.20925E+01 rms(broyden)= 0.20918E+01
rms(prec ) = 0.21309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20121.31665166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.28773961
PAW double counting = 10127.64137284 -9982.16204479
entropy T*S EENTRO = 0.05160003
eigenvalues EBANDS = -2533.40891747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.77632020 eV
energy without entropy = -388.82792024 energy(sigma->0) = -388.79352022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472957E+01 (-0.1367202E+01)
number of electron 184.0000021 magnetization
augmentation part 6.1041935 magnetization
Broyden mixing:
rms(total) = 0.10451E+01 rms(broyden)= 0.10448E+01
rms(prec ) = 0.10705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.2778 1.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20263.51792352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.48329654
PAW double counting = 15032.89718198 -14888.13947903
entropy T*S EENTRO = 0.03240606
eigenvalues EBANDS = -2395.18942649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.30336321 eV
energy without entropy = -385.33576927 energy(sigma->0) = -385.31416523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1475395E+01 (-0.2300218E+00)
number of electron 184.0000020 magnetization
augmentation part 6.1943439 magnetization
Broyden mixing:
rms(total) = 0.43932E+00 rms(broyden)= 0.43927E+00
rms(prec ) = 0.45811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.2459 1.0669 1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20336.40611506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46354792
PAW double counting = 17228.97652442 -17084.43492228
entropy T*S EENTRO = 0.03999777
eigenvalues EBANDS = -2324.59758229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82796827 eV
energy without entropy = -383.86796605 energy(sigma->0) = -383.84130087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5917703E+00 (-0.6196598E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1722311 magnetization
Broyden mixing:
rms(total) = 0.98608E-01 rms(broyden)= 0.98521E-01
rms(prec ) = 0.11870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
2.3038 1.1213 0.9984 0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20418.74320069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60824687
PAW double counting = 18910.87084090 -18766.62976574
entropy T*S EENTRO = 0.05144457
eigenvalues EBANDS = -2245.52434509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23619795 eV
energy without entropy = -383.28764251 energy(sigma->0) = -383.25334614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6050555E-01 (-0.1213870E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1580060 magnetization
Broyden mixing:
rms(total) = 0.73570E-01 rms(broyden)= 0.73538E-01
rms(prec ) = 0.90383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
2.1930 1.5295 1.0684 1.0684 0.7732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20441.19364586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26336565
PAW double counting = 19019.69718286 -18875.43240428
entropy T*S EENTRO = 0.05005082
eigenvalues EBANDS = -2223.69082284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17569239 eV
energy without entropy = -383.22574321 energy(sigma->0) = -383.19237600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2207898E-01 (-0.4158606E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1585071 magnetization
Broyden mixing:
rms(total) = 0.76990E-01 rms(broyden)= 0.76828E-01
rms(prec ) = 0.92388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
2.2071 1.5579 1.1267 1.1267 0.9132 0.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20457.40366568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50099708
PAW double counting = 18993.08301250 -18848.74462082
entropy T*S EENTRO = 0.05303205
eigenvalues EBANDS = -2207.77294979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15361341 eV
energy without entropy = -383.20664546 energy(sigma->0) = -383.17129076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1266224E-01 (-0.2242500E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1554939 magnetization
Broyden mixing:
rms(total) = 0.79832E-01 rms(broyden)= 0.79454E-01
rms(prec ) = 0.94120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.2814 2.2814 1.1352 1.1352 0.9550 0.8287 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20466.23386424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67313193
PAW double counting = 18999.95739121 -18855.59795564
entropy T*S EENTRO = 0.05349146
eigenvalues EBANDS = -2199.12372713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14095117 eV
energy without entropy = -383.19444263 energy(sigma->0) = -383.15878166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1663193E-01 (-0.8214624E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1556725 magnetization
Broyden mixing:
rms(total) = 0.46172E-01 rms(broyden)= 0.45893E-01
rms(prec ) = 0.55784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
2.5112 2.5112 1.0690 1.0690 0.9750 0.9750 0.4300 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20484.11749818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97970845
PAW double counting = 18989.50405293 -18845.10325210
entropy T*S EENTRO = 0.05059659
eigenvalues EBANDS = -2181.56850817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12431924 eV
energy without entropy = -383.17491583 energy(sigma->0) = -383.14118477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3221901E-02 (-0.1090120E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1527303 magnetization
Broyden mixing:
rms(total) = 0.30524E-01 rms(broyden)= 0.30410E-01
rms(prec ) = 0.39580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
2.8495 2.6129 1.1183 1.1183 0.9719 0.9719 0.8888 0.3633 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20493.28165652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12051726
PAW double counting = 18979.33098932 -18834.91453691
entropy T*S EENTRO = 0.05109967
eigenvalues EBANDS = -2172.55809140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12109734 eV
energy without entropy = -383.17219701 energy(sigma->0) = -383.13813056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3772758E-02 (-0.7910081E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1520999 magnetization
Broyden mixing:
rms(total) = 0.24307E-01 rms(broyden)= 0.24167E-01
rms(prec ) = 0.30474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
3.1267 2.5322 1.1575 1.1575 1.0625 1.0625 0.7510 0.6226 0.3578 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20504.18013637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24059983
PAW double counting = 18959.55299153 -18815.11808819
entropy T*S EENTRO = 0.05002903
eigenvalues EBANDS = -2161.80084716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12487010 eV
energy without entropy = -383.17489913 energy(sigma->0) = -383.14154644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5312123E-02 (-0.3300267E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1508859 magnetization
Broyden mixing:
rms(total) = 0.14656E-01 rms(broyden)= 0.14601E-01
rms(prec ) = 0.20130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
3.3877 2.4767 1.2935 1.2935 0.9535 0.9535 1.0417 0.7888 0.4612 0.3453
0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20510.02004363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29965560
PAW double counting = 18952.37608519 -18807.93824867
entropy T*S EENTRO = 0.04957473
eigenvalues EBANDS = -2156.02778669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13018222 eV
energy without entropy = -383.17975695 energy(sigma->0) = -383.14670713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8616162E-02 (-0.1395851E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1507629 magnetization
Broyden mixing:
rms(total) = 0.10685E-01 rms(broyden)= 0.10663E-01
rms(prec ) = 0.14702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
4.5596 2.5408 2.2574 1.0076 1.0076 1.0845 1.0845 1.0965 0.7666 0.4220
0.3436 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20516.84225585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35537264
PAW double counting = 18946.59257131 -18802.15300254
entropy T*S EENTRO = 0.04998358
eigenvalues EBANDS = -2149.27204876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13879838 eV
energy without entropy = -383.18878196 energy(sigma->0) = -383.15545957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1253907E-01 (-0.4204038E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1503843 magnetization
Broyden mixing:
rms(total) = 0.60173E-02 rms(broyden)= 0.59883E-02
rms(prec ) = 0.77427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
5.5098 2.6456 2.3986 1.2543 1.1010 1.1010 0.8854 0.8854 0.9899 0.7749
0.4223 0.3431 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20526.55253452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41156137
PAW double counting = 18933.34247587 -18788.89929309
entropy T*S EENTRO = 0.05016074
eigenvalues EBANDS = -2139.63428906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15133745 eV
energy without entropy = -383.20149819 energy(sigma->0) = -383.16805769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6560642E-02 (-0.1211405E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1509176 magnetization
Broyden mixing:
rms(total) = 0.51575E-02 rms(broyden)= 0.51523E-02
rms(prec ) = 0.62053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
5.7096 2.6177 2.4985 1.1293 1.1293 1.0765 1.0765 0.8554 0.8554 0.8974
0.5560 0.2356 0.4266 0.3426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20528.89408593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41368977
PAW double counting = 18932.83612744 -18788.39131786
entropy T*S EENTRO = 0.04993072
eigenvalues EBANDS = -2137.30282346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15789809 eV
energy without entropy = -383.20782881 energy(sigma->0) = -383.17454166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3731140E-02 (-0.1948853E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1506260 magnetization
Broyden mixing:
rms(total) = 0.39719E-02 rms(broyden)= 0.39695E-02
rms(prec ) = 0.49270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
6.2311 2.8355 2.4650 1.3875 1.3875 1.3526 1.0309 1.0309 0.9055 0.9055
0.8336 0.7417 0.2356 0.4232 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20529.47999446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41267511
PAW double counting = 18937.41303969 -18792.96888448
entropy T*S EENTRO = 0.04993092
eigenvalues EBANDS = -2136.71897725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16162923 eV
energy without entropy = -383.21156015 energy(sigma->0) = -383.17827287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8342738E-02 (-0.5765607E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1505289 magnetization
Broyden mixing:
rms(total) = 0.21207E-02 rms(broyden)= 0.21163E-02
rms(prec ) = 0.26903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
6.8500 3.2907 2.3210 2.2251 1.2876 0.8919 0.8919 1.0464 1.0464 1.0311
0.9091 0.9091 0.7368 0.2356 0.4234 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20530.57980026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39918168
PAW double counting = 18946.23672975 -18801.79155810
entropy T*S EENTRO = 0.04987369
eigenvalues EBANDS = -2135.61497998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16997197 eV
energy without entropy = -383.21984566 energy(sigma->0) = -383.18659653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3301532E-02 (-0.1570907E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1503395 magnetization
Broyden mixing:
rms(total) = 0.18317E-02 rms(broyden)= 0.18312E-02
rms(prec ) = 0.21497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
7.3908 3.6678 2.4374 2.4374 1.0949 1.0949 1.1479 1.1479 1.0170 1.0170
0.9247 0.9247 0.8239 0.7288 0.2356 0.4234 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20531.05977542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39449425
PAW double counting = 18948.30705969 -18803.86194564
entropy T*S EENTRO = 0.04992146
eigenvalues EBANDS = -2135.13360909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17327350 eV
energy without entropy = -383.22319496 energy(sigma->0) = -383.18991398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1801220E-02 (-0.8303153E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1502959 magnetization
Broyden mixing:
rms(total) = 0.10408E-02 rms(broyden)= 0.10397E-02
rms(prec ) = 0.12650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
7.4897 3.9628 2.4285 2.4285 1.2435 1.2435 1.2306 1.2306 0.8861 0.8861
1.0760 0.9799 0.9799 0.8467 0.7350 0.2356 0.4234 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20531.22753486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38979486
PAW double counting = 18946.83441591 -18802.38901678
entropy T*S EENTRO = 0.04989838
eigenvalues EBANDS = -2134.96321347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17507472 eV
energy without entropy = -383.22497310 energy(sigma->0) = -383.19170751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9736081E-03 (-0.2762415E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1502685 magnetization
Broyden mixing:
rms(total) = 0.64941E-03 rms(broyden)= 0.64865E-03
rms(prec ) = 0.82394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
7.9574 4.3815 2.5712 2.5712 1.5593 1.5593 1.1602 1.1602 0.9176 0.9176
1.0409 1.0409 0.9223 0.9038 0.9038 0.7315 0.2356 0.4234 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20531.32406556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38923934
PAW double counting = 18945.87038813 -18801.42533317
entropy T*S EENTRO = 0.04991366
eigenvalues EBANDS = -2134.86677196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17604833 eV
energy without entropy = -383.22596199 energy(sigma->0) = -383.19268621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7546471E-03 (-0.3177618E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1503317 magnetization
Broyden mixing:
rms(total) = 0.55183E-03 rms(broyden)= 0.55139E-03
rms(prec ) = 0.65459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6812
8.1321 5.0286 2.5729 2.5729 1.8025 1.2774 1.2774 1.2994 1.2994 0.9118
0.9118 1.0351 1.0351 0.9505 0.9505 0.8298 0.7344 0.2356 0.3427 0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20531.40913396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38809023
PAW double counting = 18944.70939221 -18800.26420111
entropy T*S EENTRO = 0.04992104
eigenvalues EBANDS = -2134.78145263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17680297 eV
energy without entropy = -383.22672402 energy(sigma->0) = -383.19344332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2700043E-03 (-0.6348333E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1503226 magnetization
Broyden mixing:
rms(total) = 0.29741E-03 rms(broyden)= 0.29601E-03
rms(prec ) = 0.36703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6960
8.3750 5.2384 2.8191 2.5497 1.9643 1.4165 1.4165 1.1988 1.1988 1.1325
1.1325 0.9267 0.9267 0.9473 0.9473 0.8443 0.8443 0.7356 0.2356 0.3427
0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20531.43936985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38833161
PAW double counting = 18945.36239879 -18800.91734567
entropy T*S EENTRO = 0.04992577
eigenvalues EBANDS = -2134.75159487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17707298 eV
energy without entropy = -383.22699874 energy(sigma->0) = -383.19371490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1541426E-03 (-0.5227928E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1503094 magnetization
Broyden mixing:
rms(total) = 0.20537E-03 rms(broyden)= 0.20526E-03
rms(prec ) = 0.25189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
8.4539 5.5047 2.9490 2.5439 2.2137 1.6471 1.6471 1.1074 1.1074 1.1599
1.1599 0.9149 0.9149 1.0241 1.0241 0.9040 0.9040 0.8365 0.7363 0.2356
0.3427 0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20531.46044228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38834272
PAW double counting = 18945.28643475 -18800.84132770
entropy T*S EENTRO = 0.04991762
eigenvalues EBANDS = -2134.73073347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17722712 eV
energy without entropy = -383.22714474 energy(sigma->0) = -383.19386633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7648713E-04 (-0.2190718E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1503111 magnetization
Broyden mixing:
rms(total) = 0.10423E-03 rms(broyden)= 0.10414E-03
rms(prec ) = 0.14440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7770
8.5645 6.1177 3.6015 2.5265 2.4527 1.6008 1.6008 1.6819 1.1072 1.1072
0.9195 0.9195 1.1891 1.0055 1.0055 0.9847 0.9847 0.9424 0.8216 0.7369
0.2356 0.3427 0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20531.46593948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38820583
PAW double counting = 18945.10098285 -18800.65590493
entropy T*S EENTRO = 0.04992018
eigenvalues EBANDS = -2134.72514930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17730361 eV
energy without entropy = -383.22722379 energy(sigma->0) = -383.19394367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7271054E-04 (-0.3170583E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1503060 magnetization
Broyden mixing:
rms(total) = 0.10656E-03 rms(broyden)= 0.10644E-03
rms(prec ) = 0.11954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7585
8.6477 6.2359 3.7720 2.5872 2.3848 1.9379 1.4780 1.4780 1.1009 1.1009
1.1952 1.1952 0.9159 0.9159 0.2356 0.3427 0.4234 0.9961 0.9961 0.9480
0.9480 0.7373 0.8158 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20531.48106836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38828975
PAW double counting = 18945.13845045 -18800.69336871
entropy T*S EENTRO = 0.04991548
eigenvalues EBANDS = -2134.71017617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17737632 eV
energy without entropy = -383.22729180 energy(sigma->0) = -383.19401481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8002156E-05 (-0.8655957E-07)
number of electron 184.0000020 magnetization
augmentation part 6.1503060 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14175.88887565
-Hartree energ DENC = -20531.48648745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38832127
PAW double counting = 18945.20106184 -18800.75596834
entropy T*S EENTRO = 0.04991614
eigenvalues EBANDS = -2134.70480901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17738432 eV
energy without entropy = -383.22730046 energy(sigma->0) = -383.19402303
--------------------------------------------------------------------------------------------------------
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 -57.5440 2 -57.3462 3 -57.9724 4 -57.6419 5 -57.5850
6 -58.0631 7 -93.0039 8 -93.4889 9 -93.0106 10 -92.7539
11 -92.7876 12 -93.1955 13 -93.5951 14 -93.1722 15 -92.7850
16 -93.0395 17 -79.2842 18 -79.6655 19 -80.4300 20 -80.2150
21 -79.5880 22 -79.8435 23 -80.5154 24 -80.2689 25 -71.9764
26 -72.2443 27 -72.2061 28 -72.0188 29 -72.2401 30 -72.3036
31 -41.6956 32 -41.5974 33 -43.3428 34 -41.1790 35 -41.1215
36 -41.2322 37 -41.7706 38 -41.7953 39 -41.7232 40 -44.7593
41 -44.6599 42 -39.7492 43 -39.8552 44 -39.7090 45 -39.8580
46 -39.7127 47 -39.8470 48 -42.9446 49 -42.8403 50 -42.7622
51 -42.9585 52 -41.8060 53 -41.7267 54 -43.5431 55 -41.4198
56 -41.3735 57 -41.4488 58 -41.8184 59 -41.8550 60 -41.7959
61 -44.7390 62 -44.8195 63 -39.8479 64 -39.8186 65 -39.8453
66 -39.6898 67 -39.9855 68 -39.9927 69 -43.3834 70 -43.7285
71 -42.9915 72 -42.7990
E-fermi : -5.2265 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0491 2.00000
2 -25.0052 2.00000
3 -24.5123 2.00000
4 -24.4396 2.00000
5 -24.1769 2.00000
6 -23.9773 2.00000
7 -23.6820 2.00000
8 -23.4551 2.00000
9 -20.6292 2.00000
10 -20.5449 2.00000
11 -20.4022 2.00000
12 -20.3225 2.00000
13 -19.6653 2.00000
14 -19.5396 2.00000
15 -17.3253 2.00000
16 -17.2189 2.00000
17 -16.8447 2.00000
18 -16.6884 2.00000
19 -16.4354 2.00000
20 -16.2499 2.00000
21 -13.7369 2.00000
22 -13.5729 2.00000
23 -13.3957 2.00000
24 -13.2278 2.00000
25 -12.8348 2.00000
26 -12.8046 2.00000
27 -12.5366 2.00000
28 -12.4958 2.00000
29 -12.3032 2.00000
30 -12.1276 2.00000
31 -11.8654 2.00000
32 -11.7154 2.00000
33 -11.6125 2.00000
34 -11.3130 2.00000
35 -11.2556 2.00000
36 -11.1166 2.00000
37 -10.5643 2.00000
38 -10.5446 2.00000
39 -10.2855 2.00000
40 -10.1834 2.00000
41 -10.0146 2.00000
42 -9.9262 2.00000
43 -9.8652 2.00000
44 -9.7836 2.00000
45 -9.7006 2.00000
46 -9.6175 2.00000
47 -9.5415 2.00000
48 -9.5227 2.00000
49 -9.4326 2.00000
50 -9.3879 2.00000
51 -9.3459 2.00000
52 -9.1805 2.00000
53 -9.1186 2.00000
54 -9.0653 2.00000
55 -9.0477 2.00000
56 -8.9249 2.00000
57 -8.8024 2.00000
58 -8.7116 2.00000
59 -8.6551 2.00000
60 -8.6202 2.00000
61 -8.4995 2.00000
62 -8.4495 2.00000
63 -8.2527 2.00000
64 -8.1852 2.00000
65 -8.1205 2.00000
66 -8.0567 2.00000
67 -7.9586 2.00000
68 -7.8891 2.00000
69 -7.8370 2.00000
70 -7.7856 2.00000
71 -7.6144 2.00000
72 -7.4868 2.00000
73 -7.4791 2.00000
74 -7.3320 2.00000
75 -7.2505 2.00000
76 -7.1349 2.00000
77 -7.0865 2.00000
78 -6.9415 2.00000
79 -6.9021 2.00000
80 -6.8202 2.00000
81 -6.8052 2.00000
82 -6.7232 2.00000
83 -6.6781 2.00000
84 -6.5105 2.00000
85 -6.1373 2.00000
86 -6.0753 2.00000
87 -5.9062 2.00002
88 -5.8911 2.00003
89 -5.4429 2.06338
90 -5.4272 2.05100
91 -5.3835 1.97225
92 -5.3647 1.91332
93 -0.8436 -0.00000
94 -0.7533 -0.00000
95 -0.3957 -0.00000
96 -0.3433 -0.00000
97 -0.2069 -0.00000
98 -0.1266 -0.00000
99 -0.0467 -0.00000
100 -0.0238 -0.00000
101 0.1537 0.00000
102 0.2382 0.00000
103 0.2690 0.00000
104 0.3279 0.00000
105 0.3739 0.00000
106 0.3973 0.00000
107 0.4907 0.00000
108 0.5093 0.00000
109 0.5400 0.00000
110 0.6051 0.00000
111 0.6180 0.00000
112 0.6505 0.00000
113 0.6729 0.00000
114 0.6981 0.00000
115 0.7480 0.00000
116 0.7693 0.00000
117 0.8018 0.00000
118 0.8087 0.00000
119 0.8296 0.00000
120 0.8475 0.00000
121 0.8926 0.00000
122 0.9259 0.00000
123 0.9324 0.00000
124 1.0370 0.00000
125 1.0617 0.00000
126 1.0758 0.00000
127 1.0818 0.00000
128 1.1127 0.00000
129 1.1490 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.995 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.314 0.002 -0.003 8.441 -0.003 0.005
0.003 0.004 0.002 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.005 8.441 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.003 0.004 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.295 -3.097 0.095 0.194 -0.035 0.014 0.030 -0.006
-3.097 1.343 -0.073 -0.155 0.033 -0.008 -0.017 0.003
0.095 -0.073 1.594 -0.002 -0.007 0.138 -0.003 0.006
0.194 -0.155 -0.002 1.590 0.001 -0.003 0.131 -0.002
-0.035 0.033 -0.007 0.001 1.608 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.006 0.003 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 4977.78102 3857.74433 5340.35087 615.91727 -438.46967 1318.51571
Hartree 6970.87191 5966.83896 7593.78599 534.71017 -375.70425 1291.13103
E(xc) -724.03927 -724.27602 -724.16393 0.24040 -0.29864 -0.07873
Local -13938.95518-11808.88590-14906.26879 -1148.30829 794.43717 -2613.74448
n-local -66.40702 -62.52627 -64.68451 -0.73678 0.16368 -3.32304
augment 10.96400 10.01738 10.13068 -0.14487 1.39357 0.05890
Kinetic 2748.42342 2740.17637 2725.41756 -3.13657 19.40009 7.26451
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5983838 -8.1483995 -12.6693903 -1.4586628 0.9219544 -0.1761074
in kB -1.5306817 -1.4505757 -2.2554011 -0.2596707 0.1641260 -0.0313506
external PRESSURE = -1.7455528 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.237E+02 -.614E+02 -.550E+02 0.250E+02 0.709E+02 0.573E+02 -.912E+00 -.790E+01 -.177E+01 0.157E-04 0.160E-03 0.190E-04
-.776E+02 0.613E+02 -.468E+02 0.869E+02 -.684E+02 0.494E+02 -.676E+01 0.531E+01 -.191E+01 0.119E-03 -.829E-04 -.178E-04
-.702E+02 0.118E+02 0.642E+02 0.753E+02 -.103E+02 -.688E+02 -.515E+01 -.148E+01 0.466E+01 0.446E-04 0.557E-04 -.106E-04
-.342E+02 0.823E+02 -.307E+02 0.357E+02 -.866E+02 0.339E+02 -.180E+01 0.504E+01 -.386E+01 0.737E-05 0.183E-04 0.457E-04
-----------------------------------------------------------------------------------------------
0.420E+02 -.614E+02 -.372E+02 0.178E-12 -.213E-12 -.711E-14 -.420E+02 0.613E+02 0.372E+02 0.305E-03 -.218E-02 0.143E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24928 10.56588 4.70887 0.088391 -0.036287 0.003280
7.78704 7.94983 4.00240 0.033372 -0.089565 0.007184
3.88890 9.14288 3.23185 0.012455 -0.003419 -0.006320
19.60178 12.77529 7.46711 0.096782 0.070552 0.014834
16.75920 11.60781 7.60123 -0.222024 -0.020504 -0.180855
18.07417 15.50474 7.46527 -0.046674 0.010383 -0.074298
7.85516 9.80938 4.09337 0.081242 -0.035914 -0.243864
4.85322 10.72579 3.49470 0.014766 0.011532 0.114187
10.61103 10.82333 5.25044 -0.201665 -0.302885 -0.167615
13.23440 9.48508 5.18143 0.108367 0.165192 0.288444
11.03620 8.46003 7.10272 -0.077288 0.061598 -0.060532
18.42458 11.49924 6.78089 0.000155 -0.041942 0.050095
19.51324 14.49889 6.78986 0.037437 0.138829 0.049077
19.29668 8.43576 6.72141 0.197457 -0.069167 -0.180460
17.34977 6.39637 5.65367 -0.427455 0.498231 -0.242612
17.15600 7.29700 8.54208 1.152117 0.193721 1.244097
8.20218 10.39879 2.58558 0.061374 0.099095 0.021020
9.07435 10.22870 5.12537 -0.034088 0.089087 0.106630
5.58484 11.25474 2.08391 -0.085288 0.012838 0.015596
3.80544 11.94020 3.94345 -0.109214 0.064601 -0.024266
18.23340 11.66785 5.13808 0.183203 0.228349 0.095269
19.03727 10.00654 7.12465 -0.112222 0.016101 -0.025597
19.44913 14.25598 5.13221 -0.084240 0.301282 -0.201345
20.92772 15.34543 7.03733 0.003976 -0.286004 -0.281149
11.64075 9.55625 5.86726 -0.101325 -0.133851 0.039771
10.14172 9.20022 8.38290 0.308929 0.295420 0.278141
13.81010 11.11319 5.21098 0.594241 0.217804 -0.303856
17.93524 7.38572 6.97928 -0.037373 0.090200 0.079158
18.29315 7.70136 9.87866 -3.936405 -0.162738 -2.258249
18.34552 5.15156 5.05133 0.757322 -1.145856 0.426923
5.89797 9.99640 5.58464 -0.012652 0.034438 0.071546
6.49618 11.58498 5.05629 -0.057128 -0.008652 0.032243
7.47706 10.88839 2.14216 0.022193 -0.105345 0.095511
7.62757 7.47045 4.97573 -0.045241 0.001293 0.133669
8.73408 7.55751 3.60390 0.029786 0.021545 -0.050645
6.98489 7.62377 3.32528 -0.036153 -0.024029 -0.041177
3.09762 9.28430 2.47865 0.013251 -0.033238 0.010002
3.41353 8.80250 4.16684 0.016519 0.012546 -0.040146
4.54970 8.33438 2.88313 -0.032279 0.004871 -0.007803
5.01130 11.71756 1.45386 -0.001669 0.040509 -0.075672
2.94195 11.68840 4.30559 0.030017 0.002760 -0.024827
11.10471 11.22771 3.92055 0.075940 0.084948 -0.212633
10.56583 11.98425 6.16315 -0.032935 0.168137 0.186798
13.99190 8.48455 5.99198 0.051451 -0.073178 0.006160
13.31254 9.10802 3.75406 -0.091273 -0.144030 -0.248202
10.09873 7.48214 6.48694 -0.029891 -0.056266 -0.008833
12.22340 7.77036 7.67538 0.014670 0.006876 0.050247
9.20126 9.54153 8.20386 -0.094561 -0.035263 -0.069048
10.61441 9.84256 9.03155 -0.130159 -0.274224 -0.236805
14.61732 11.37066 4.63058 -0.272932 -0.149702 -0.033688
13.93809 11.56886 6.10622 -0.094625 0.087264 0.369086
19.46155 12.78942 8.56134 0.055913 0.042626 0.002004
20.62784 12.42481 7.27940 0.128925 -0.044103 0.012764
18.66565 12.47825 4.77528 -0.157735 -0.241144 0.144206
16.72008 11.45262 8.69091 0.174608 -0.004520 -0.108606
16.18921 10.79779 7.12157 -0.310312 0.025000 0.087864
16.26669 12.56750 7.36556 -0.001558 -0.121415 0.023701
18.04017 16.51323 7.02061 0.033557 -0.030238 0.032630
18.13048 15.61998 8.56233 0.069354 -0.015548 -0.102077
17.10603 15.02718 7.24777 0.034111 -0.037482 -0.023471
19.61806 15.02505 4.55160 -0.048369 -0.294647 0.246161
20.93056 16.03504 7.70569 0.002659 0.323991 0.319206
19.62867 8.33272 5.25820 -0.017753 -0.019220 0.137225
20.47813 8.02860 7.54030 -0.062630 -0.040610 -0.035269
16.08201 5.78563 6.14469 0.006023 -0.031403 0.075200
17.08852 7.26587 4.46224 0.027725 -0.027425 0.106240
16.04495 8.27733 8.70287 -0.018441 -0.014149 -0.060699
16.69217 5.89358 8.75916 -0.037091 0.079983 -0.047073
18.41712 8.64964 10.08657 0.410138 1.679905 0.511306
19.03482 7.13411 10.07939 2.552463 -1.754658 0.707981
19.09536 5.37025 4.39390 -0.121385 0.003148 0.076336
18.64078 4.36432 5.66909 -0.298861 0.723965 -0.594100
-----------------------------------------------------------------------------------
total drift: -0.001615 -0.049969 -0.007038
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1773843199 eV
energy without entropy= -383.2273004554 energy(sigma->0) = -383.19402303
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.673 1.509 0.017 2.199
3 0.671 1.503 0.017 2.192
4 0.673 1.502 0.013 2.188
5 0.672 1.507 0.017 2.196
6 0.671 1.499 0.017 2.187
7 0.666 0.962 0.335 1.963
8 0.673 0.962 0.320 1.954
9 0.679 0.968 0.269 1.917
10 0.681 0.993 0.242 1.916
11 0.680 0.981 0.234 1.894
12 0.666 0.964 0.336 1.966
13 0.671 0.958 0.317 1.947
14 0.672 0.961 0.274 1.908
15 0.679 0.989 0.244 1.913
16 0.678 0.955 0.217 1.850
17 1.242 2.951 0.010 4.203
18 1.235 2.973 0.005 4.212
19 1.243 2.952 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.940 0.010 4.195
22 1.235 2.977 0.005 4.216
23 1.242 2.946 0.010 4.198
24 1.245 2.949 0.011 4.205
25 0.974 2.199 0.006 3.178
26 0.965 2.226 0.014 3.205
27 0.971 2.225 0.015 3.210
28 0.974 2.199 0.006 3.179
29 0.963 2.269 0.016 3.248
30 0.965 2.226 0.014 3.204
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.153 0.001 0.000 0.154
43 0.154 0.001 0.000 0.155
44 0.152 0.001 0.000 0.153
45 0.153 0.001 0.000 0.154
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 0.159 0.004 0.000 0.163
50 0.159 0.004 0.000 0.163
51 0.163 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 0.146 0.006 0.000 0.152
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.161 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 0.152 0.006 0.000 0.158
62 0.158 0.006 0.000 0.164
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 0.153
66 0.151 0.001 0.000 0.151
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.172 0.005 0.000 0.177
70 0.179 0.005 0.000 0.185
71 0.160 0.004 0.000 0.164
72 0.155 0.004 0.000 0.159
--------------------------------------------------
tot 33.14 55.80 3.03 91.96
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 674.719
User time (sec): 607.922
System time (sec): 66.797
Elapsed time (sec): 677.140
Maximum memory used (kb): 1292176.
Average memory used (kb): N/A
Minor page faults: 371272
Major page faults: 0
Voluntary context switches: 12127