iterations/neb0_image02_iter60_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 10:35:21
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.309- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.398 0.262- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.458 0.212- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.507- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.491 0.268- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.616 0.574 0.456- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.652 0.724 0.457- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.581 0.320 0.380- 66 1.48 65 1.49 30 1.74 28 1.76
16 0.576 0.364 0.576- 68 1.49 67 1.50 29 1.70 28 1.76
17 0.272 0.522 0.169- 33 0.98 7 1.65
18 0.299 0.512 0.338- 9 1.65 7 1.65
19 0.182 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.258- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.65 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.67
24 0.700 0.767 0.472- 62 0.97 13 1.67
25 0.386 0.479 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.555 0.349- 50 1.01 51 1.02 10 1.73
28 0.601 0.369 0.469- 14 1.74 15 1.76 16 1.76
29 0.611 0.384 0.661- 69 1.03 70 1.04 16 1.70
30 0.615 0.256 0.341- 72 1.01 71 1.02 15 1.74
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.247 0.544 0.139- 17 0.98
34 0.251 0.375 0.328- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.417 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.256- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.396- 10 1.49
45 0.441 0.458 0.247- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.493 0.598- 26 1.02
50 0.485 0.570 0.304- 27 1.01
51 0.466 0.578 0.409- 27 1.02
52 0.652 0.639 0.576- 4 1.10
53 0.690 0.620 0.489- 4 1.10
54 0.625 0.623 0.324- 21 0.98
55 0.559 0.571 0.579- 5 1.10
56 0.538 0.541 0.476- 5 1.10
57 0.544 0.628 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.781 0.576- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.518- 24 0.97
63 0.658 0.416 0.355- 14 1.49
64 0.685 0.401 0.507- 14 1.49
65 0.539 0.289 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.48
67 0.538 0.412 0.583- 16 1.50
68 0.560 0.294 0.587- 16 1.49
69 0.617 0.433 0.678- 29 1.03
70 0.639 0.355 0.677- 29 1.04
71 0.640 0.267 0.297- 30 1.02
72 0.624 0.218 0.381- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205441630 0.529032770 0.309238670
0.256904260 0.398162340 0.262180180
0.126684910 0.457514830 0.211590080
0.655454070 0.637749090 0.502512670
0.559033150 0.579217480 0.507012160
0.604868510 0.774855210 0.502611180
0.259316080 0.491365810 0.268220040
0.158401150 0.537045800 0.229103400
0.350784190 0.541188240 0.344776550
0.439647370 0.475721400 0.343925750
0.365406010 0.424019900 0.468726980
0.615761460 0.573659410 0.456430560
0.652461000 0.724420030 0.457429330
0.646376660 0.420939440 0.451645210
0.580942840 0.319933060 0.379847090
0.576365780 0.364267610 0.575509810
0.271629240 0.522481130 0.169174150
0.299439680 0.512158020 0.338407850
0.182274370 0.562744960 0.134081200
0.123249450 0.598004150 0.258010520
0.611555960 0.582180970 0.347127170
0.636177940 0.499058710 0.479439610
0.648116650 0.713200900 0.347179410
0.699944890 0.766613230 0.471751560
0.385603190 0.478677370 0.386473890
0.335749330 0.461020470 0.554291820
0.461832960 0.555229100 0.348798570
0.601063280 0.368554880 0.468880000
0.611161370 0.384216700 0.660723900
0.615014900 0.256040440 0.341357090
0.193784930 0.501083970 0.368245700
0.213314410 0.579981110 0.332952580
0.246544560 0.544419190 0.139070160
0.251444010 0.374714380 0.327644800
0.288580230 0.378959760 0.235403780
0.230164330 0.381678170 0.216923450
0.100428290 0.464173020 0.161133480
0.110780350 0.439873730 0.273428490
0.148912400 0.417484080 0.188046380
0.163615700 0.586416140 0.091884980
0.094790180 0.585169160 0.283187700
0.367423480 0.561783640 0.255625820
0.349365870 0.599880820 0.406141760
0.463625490 0.423117520 0.395903740
0.441395400 0.457759120 0.247340690
0.334257360 0.374687640 0.427985310
0.405040850 0.389705810 0.508035260
0.304034950 0.476861970 0.541828750
0.350991100 0.492540690 0.597849030
0.485308580 0.569986950 0.304277760
0.466423670 0.578457690 0.408580470
0.651648820 0.639114310 0.575653610
0.689669030 0.619918470 0.489145540
0.624807800 0.623345050 0.323852290
0.558719980 0.570697830 0.579485090
0.537659940 0.541041680 0.475840600
0.543976590 0.628476160 0.493964160
0.604211040 0.825267420 0.473034910
0.607111510 0.780681280 0.575536860
0.572685830 0.750798330 0.487951850
0.656597430 0.750078720 0.308898400
0.700420070 0.800887160 0.517800420
0.657610640 0.415912800 0.355096000
0.685465140 0.400731300 0.506501860
0.539175390 0.288751420 0.413948090
0.573162840 0.363116290 0.301123340
0.538302290 0.412488510 0.582844200
0.559687060 0.294494470 0.587455390
0.617083670 0.433463470 0.677963300
0.638732210 0.354866680 0.676908410
0.639772300 0.267160820 0.297413700
0.624289930 0.218002750 0.381443890
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)
0.20544163 0.52903277 0.30923867
0.25690426 0.39816234 0.26218018
0.12668491 0.45751483 0.21159008
0.65545407 0.63774909 0.50251267
0.55903315 0.57921748 0.50701216
0.60486851 0.77485521 0.50261118
0.25931608 0.49136581 0.26822004
0.15840115 0.53704580 0.22910340
0.35078419 0.54118824 0.34477655
0.43964737 0.47572140 0.34392575
0.36540601 0.42401990 0.46872698
0.61576146 0.57365941 0.45643056
0.65246100 0.72442003 0.45742933
0.64637666 0.42093944 0.45164521
0.58094284 0.31993306 0.37984709
0.57636578 0.36426761 0.57550981
0.27162924 0.52248113 0.16917415
0.29943968 0.51215802 0.33840785
0.18227437 0.56274496 0.13408120
0.12324945 0.59800415 0.25801052
0.61155596 0.58218097 0.34712717
0.63617794 0.49905871 0.47943961
0.64811665 0.71320090 0.34717941
0.69994489 0.76661323 0.47175156
0.38560319 0.47867737 0.38647389
0.33574933 0.46102047 0.55429182
0.46183296 0.55522910 0.34879857
0.60106328 0.36855488 0.46888000
0.61116137 0.38421670 0.66072390
0.61501490 0.25604044 0.34135709
0.19378493 0.50108397 0.36824570
0.21331441 0.57998111 0.33295258
0.24654456 0.54441919 0.13907016
0.25144401 0.37471438 0.32764480
0.28858023 0.37895976 0.23540378
0.23016433 0.38167817 0.21692345
0.10042829 0.46417302 0.16113348
0.11078035 0.43987373 0.27342849
0.14891240 0.41748408 0.18804638
0.16361570 0.58641614 0.09188498
0.09479018 0.58516916 0.28318770
0.36742348 0.56178364 0.25562582
0.34936587 0.59988082 0.40614176
0.46362549 0.42311752 0.39590374
0.44139540 0.45775912 0.24734069
0.33425736 0.37468764 0.42798531
0.40504085 0.38970581 0.50803526
0.30403495 0.47686197 0.54182875
0.35099110 0.49254069 0.59784903
0.48530858 0.56998695 0.30427776
0.46642367 0.57845769 0.40858047
0.65164882 0.63911431 0.57565361
0.68966903 0.61991847 0.48914554
0.62480780 0.62334505 0.32385229
0.55871998 0.57069783 0.57948509
0.53765994 0.54104168 0.47584060
0.54397659 0.62847616 0.49396416
0.60421104 0.82526742 0.47303491
0.60711151 0.78068128 0.57553686
0.57268583 0.75079833 0.48795185
0.65659743 0.75007872 0.30889840
0.70042007 0.80088716 0.51780042
0.65761064 0.41591280 0.35509600
0.68546514 0.40073130 0.50650186
0.53917539 0.28875142 0.41394809
0.57316284 0.36311629 0.30112334
0.53830229 0.41248851 0.58284420
0.55968706 0.29449447 0.58745539
0.61708367 0.43346347 0.67796330
0.63873221 0.35486668 0.67690841
0.63977230 0.26716082 0.29741370
0.62428993 0.21800275 0.38144389
position of ions in cartesian coordinates (Angst):
6.16324890 10.58065540 4.63858005
7.70712780 7.96324680 3.93270270
3.80054730 9.15029660 3.17385120
19.66362210 12.75498180 7.53769005
16.77099450 11.58434960 7.60518240
18.14605530 15.49710420 7.53916770
7.77948240 9.82731620 4.02330060
4.75203450 10.74091600 3.43655100
10.52352570 10.82376480 5.17164825
13.18942110 9.51442800 5.15888625
10.96218030 8.48039800 7.03090470
18.47284380 11.47318820 6.84645840
19.57383000 14.48840060 6.86143995
19.39129980 8.41878880 6.77467815
17.42828520 6.39866120 5.69770635
17.29097340 7.28535220 8.63264715
8.14887720 10.44962260 2.53761225
8.98319040 10.24316040 5.07611775
5.46823110 11.25489920 2.01121800
3.69748350 11.96008300 3.87015780
18.34667880 11.64361940 5.20690755
19.08533820 9.98117420 7.19159415
19.44349950 14.26401800 5.20769115
20.99834670 15.33226460 7.07627340
11.56809570 9.57354740 5.79710835
10.07247990 9.22040940 8.31437730
13.85498880 11.10458200 5.23197855
18.03189840 7.37109760 7.03320000
18.33484110 7.68433400 9.91085850
18.45044700 5.12080880 5.12035635
5.81354790 10.02167940 5.52368550
6.39943230 11.59962220 4.99428870
7.39633680 10.88838380 2.08605240
7.54332030 7.49428760 4.91467200
8.65740690 7.57919520 3.53105670
6.90492990 7.63356340 3.25385175
3.01284870 9.28346040 2.41700220
3.32341050 8.79747460 4.10142735
4.46737200 8.34968160 2.82069570
4.90847100 11.72832280 1.37827470
2.84370540 11.70338320 4.24781550
11.02270440 11.23567280 3.83438730
10.48097610 11.99761640 6.09212640
13.90876470 8.46235040 5.93855610
13.24186200 9.15518240 3.71011035
10.02772080 7.49375280 6.41977965
12.15122550 7.79411620 7.62052890
9.12104850 9.53723940 8.12743125
10.52973300 9.85081380 8.96773545
14.55925740 11.39973900 4.56416640
13.99271010 11.56915380 6.12870705
19.54946460 12.78228620 8.63480415
20.69007090 12.39836940 7.33718310
18.74423400 12.46690100 4.85778435
16.76159940 11.41395660 8.69227635
16.12979820 10.82083360 7.13760900
16.31929770 12.56952320 7.40946240
18.12633120 16.50534840 7.09552365
18.21334530 15.61362560 8.63305290
17.18057490 15.01596660 7.31927775
19.69792290 15.00157440 4.63347600
21.01260210 16.01774320 7.76700630
19.72831920 8.31825600 5.32644000
20.56395420 8.01462600 7.59752790
16.17526170 5.77502840 6.20922135
17.19488520 7.26232580 4.51685010
16.14906870 8.24977020 8.74266300
16.79061180 5.88988940 8.81183085
18.51251010 8.66926940 10.16944950
19.16196630 7.09733360 10.15362615
19.19316900 5.34321640 4.46120550
18.72869790 4.36005500 5.72165835
--------------------------------------------------------------------------------------------------------
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 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2389
Maximum index for augmentation-charges 1424 (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) : 0.1447240E+04 (-0.4419126E+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 = 13977.24180998
-Hartree energ DENC = -19496.48717912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70875666
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00777393
eigenvalues EBANDS = -1103.08087282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.24024082 eV
energy without entropy = 1447.23246689 energy(sigma->0) = 1447.23764951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223501E+04 (-0.1146394E+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 = 13977.24180998
-Hartree energ DENC = -19496.48717912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70875666
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05408095
eigenvalues EBANDS = -2326.62862736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.73879330 eV
energy without entropy = 223.68471234 energy(sigma->0) = 223.72076631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5868690E+03 (-0.5837630E+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 = 13977.24180998
-Hartree energ DENC = -19496.48717912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70875666
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03494202
eigenvalues EBANDS = -2913.47853441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.13025268 eV
energy without entropy = -363.16519470 energy(sigma->0) = -363.14190002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7027515E+02 (-0.7002811E+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 = 13977.24180998
-Hartree energ DENC = -19496.48717912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70875666
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03854136
eigenvalues EBANDS = -2983.75728419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.40540312 eV
energy without entropy = -433.44394448 energy(sigma->0) = -433.41825024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1571108E+01 (-0.1568637E+01)
number of electron 183.9999998 magnetization
augmentation part 8.2819480 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -19496.48717912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.70875666
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03864767
eigenvalues EBANDS = -2985.32849896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97651159 eV
energy without entropy = -435.01515925 energy(sigma->0) = -434.98939414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4591700E+02 (-0.1480319E+02)
number of electron 184.0000005 magnetization
augmentation part 6.3878295 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -19925.31081888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01023698
PAW double counting = 10127.61155699 -9982.12068445
entropy T*S EENTRO = 0.05009396
eigenvalues EBANDS = -2530.78340856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05950839 eV
energy without entropy = -389.10960234 energy(sigma->0) = -389.07620637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471341E+01 (-0.1344115E+01)
number of electron 184.0000007 magnetization
augmentation part 6.0972888 magnetization
Broyden mixing:
rms(total) = 0.10388E+01 rms(broyden)= 0.10385E+01
rms(prec ) = 0.10640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20068.00701365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.21222557
PAW double counting = 15026.53846070 -14881.76806502
entropy T*S EENTRO = 0.02803378
eigenvalues EBANDS = -2392.07532401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58816705 eV
energy without entropy = -385.61620083 energy(sigma->0) = -385.59751164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1480821E+01 (-0.2033646E+00)
number of electron 184.0000008 magnetization
augmentation part 6.1925440 magnetization
Broyden mixing:
rms(total) = 0.42951E+00 rms(broyden)= 0.42944E+00
rms(prec ) = 0.44882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.2803 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20141.34258770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21233960
PAW double counting = 17248.40814499 -17103.84648160
entropy T*S EENTRO = 0.04260404
eigenvalues EBANDS = -2321.06488067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10734577 eV
energy without entropy = -384.14994981 energy(sigma->0) = -384.12154712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5442244E+00 (-0.1404508E+00)
number of electron 184.0000008 magnetization
augmentation part 6.1641994 magnetization
Broyden mixing:
rms(total) = 0.13162E+00 rms(broyden)= 0.13147E+00
rms(prec ) = 0.15063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
2.2856 1.1194 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20224.49923356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42869663
PAW double counting = 18940.97128268 -18796.71657065
entropy T*S EENTRO = 0.02736470
eigenvalues EBANDS = -2241.25817675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56312137 eV
energy without entropy = -383.59048606 energy(sigma->0) = -383.57224293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5331156E-01 (-0.4260836E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1574450 magnetization
Broyden mixing:
rms(total) = 0.10096E+00 rms(broyden)= 0.10079E+00
rms(prec ) = 0.11774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.3124 1.1065 1.0162 0.7892 0.7892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20240.89489917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83180460
PAW double counting = 18988.81683041 -18844.52821794
entropy T*S EENTRO = 0.02981016
eigenvalues EBANDS = -2225.24865343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50980981 eV
energy without entropy = -383.53961996 energy(sigma->0) = -383.51974652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3956698E-01 (-0.1222487E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1531111 magnetization
Broyden mixing:
rms(total) = 0.80280E-01 rms(broyden)= 0.80162E-01
rms(prec ) = 0.97031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
2.2492 1.3673 1.1203 1.1203 0.8952 0.4750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20250.25299221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04972471
PAW double counting = 19020.11075821 -18875.79969379
entropy T*S EENTRO = 0.04362330
eigenvalues EBANDS = -2216.10517862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47024282 eV
energy without entropy = -383.51386612 energy(sigma->0) = -383.48478392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7481741E-02 (-0.1535204E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1549136 magnetization
Broyden mixing:
rms(total) = 0.91345E-01 rms(broyden)= 0.91127E-01
rms(prec ) = 0.10417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
2.0846 1.8854 1.0629 1.0629 0.7481 0.7481 0.3846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20266.71154163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31016328
PAW double counting = 19007.93484966 -18863.56320575
entropy T*S EENTRO = 0.03904037
eigenvalues EBANDS = -2199.95558258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46276108 eV
energy without entropy = -383.50180145 energy(sigma->0) = -383.47577454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2199396E-01 (-0.1147784E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1516469 magnetization
Broyden mixing:
rms(total) = 0.62640E-01 rms(broyden)= 0.62423E-01
rms(prec ) = 0.75419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1154
2.1344 2.1344 1.0663 1.0663 0.8278 0.8278 0.4332 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20274.84024379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45528072
PAW double counting = 18998.59190645 -18854.20173535
entropy T*S EENTRO = 0.04406183
eigenvalues EBANDS = -2191.97355257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44076712 eV
energy without entropy = -383.48482895 energy(sigma->0) = -383.45545440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1168037E-01 (-0.4436446E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1495143 magnetization
Broyden mixing:
rms(total) = 0.40887E-01 rms(broyden)= 0.40795E-01
rms(prec ) = 0.51515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
2.5459 2.5459 1.0721 1.0721 0.9760 0.9760 0.7710 0.4352 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20285.75851071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63316988
PAW double counting = 18988.87969246 -18844.46522298
entropy T*S EENTRO = 0.04376823
eigenvalues EBANDS = -2181.24549920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42908675 eV
energy without entropy = -383.47285497 energy(sigma->0) = -383.44367615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2660914E-03 (-0.5680881E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1467454 magnetization
Broyden mixing:
rms(total) = 0.55960E-01 rms(broyden)= 0.55752E-01
rms(prec ) = 0.63986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.7003 2.7003 1.1211 1.1211 1.0252 0.8553 0.8553 0.4753 0.4753 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20302.66049718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87850622
PAW double counting = 18966.85536732 -18822.40758570
entropy T*S EENTRO = 0.04683178
eigenvalues EBANDS = -2164.62495867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42882065 eV
energy without entropy = -383.47565244 energy(sigma->0) = -383.44443125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1264666E-02 (-0.2560851E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1474025 magnetization
Broyden mixing:
rms(total) = 0.23182E-01 rms(broyden)= 0.23020E-01
rms(prec ) = 0.28973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
3.1759 2.5354 0.9030 0.9030 1.1041 1.1041 1.0448 0.7270 0.4981 0.4981
0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20308.45100544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95133374
PAW double counting = 18960.91352754 -18816.45765245
entropy T*S EENTRO = 0.04591810
eigenvalues EBANDS = -2158.91319306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42755599 eV
energy without entropy = -383.47347409 energy(sigma->0) = -383.44286202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5979186E-02 (-0.3629447E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1464087 magnetization
Broyden mixing:
rms(total) = 0.17884E-01 rms(broyden)= 0.17877E-01
rms(prec ) = 0.22616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
3.4402 2.5272 1.2207 1.1829 1.1829 0.9117 0.9117 0.8558 0.8558 0.4798
0.4798 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20315.08547216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01641198
PAW double counting = 18949.74279627 -18805.28134705
entropy T*S EENTRO = 0.04765903
eigenvalues EBANDS = -2152.35709883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43353517 eV
energy without entropy = -383.48119421 energy(sigma->0) = -383.44942152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.9883397E-02 (-0.3119440E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1451673 magnetization
Broyden mixing:
rms(total) = 0.14793E-01 rms(broyden)= 0.14711E-01
rms(prec ) = 0.18204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
3.5634 2.5659 1.4853 1.4853 1.0030 1.0030 1.0213 1.0213 0.7521 0.7521
0.4834 0.4834 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20322.17428420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06430393
PAW double counting = 18937.23457810 -18792.77208075
entropy T*S EENTRO = 0.05026786
eigenvalues EBANDS = -2145.32971910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44341857 eV
energy without entropy = -383.49368644 energy(sigma->0) = -383.46017453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8561428E-02 (-0.3943111E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1452926 magnetization
Broyden mixing:
rms(total) = 0.11770E-01 rms(broyden)= 0.11761E-01
rms(prec ) = 0.13691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
3.9835 2.6053 1.9690 1.4155 0.9978 0.9978 1.0349 1.0349 0.7521 0.7521
0.4802 0.4802 0.5474 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20326.38236725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07743654
PAW double counting = 18933.79567373 -18789.33266472
entropy T*S EENTRO = 0.04993391
eigenvalues EBANDS = -2141.14350779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45198000 eV
energy without entropy = -383.50191391 energy(sigma->0) = -383.46862464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4396692E-02 (-0.1499986E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1456426 magnetization
Broyden mixing:
rms(total) = 0.13988E-01 rms(broyden)= 0.13982E-01
rms(prec ) = 0.15245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
4.4049 2.4827 2.1010 0.9399 0.9399 1.1951 1.0763 1.0763 0.8026 0.8026
0.8020 0.8020 0.4823 0.4823 0.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20329.06377226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08935207
PAW double counting = 18931.80186977 -18787.33721571
entropy T*S EENTRO = 0.04948100
eigenvalues EBANDS = -2138.47960716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45637669 eV
energy without entropy = -383.50585770 energy(sigma->0) = -383.47287036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.1191081E-02 (-0.1492467E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1456422 magnetization
Broyden mixing:
rms(total) = 0.98882E-02 rms(broyden)= 0.98713E-02
rms(prec ) = 0.11560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
5.2788 2.6908 2.2568 1.1435 1.1435 1.2553 1.2553 1.1809 0.9232 0.8441
0.8441 0.6906 0.6906 0.4801 0.4801 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20330.29756941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10211234
PAW double counting = 18932.91141820 -18788.44582864
entropy T*S EENTRO = 0.05036239
eigenvalues EBANDS = -2137.26157823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45756777 eV
energy without entropy = -383.50793016 energy(sigma->0) = -383.47435524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8589664E-02 (-0.7661516E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1451466 magnetization
Broyden mixing:
rms(total) = 0.98828E-02 rms(broyden)= 0.98752E-02
rms(prec ) = 0.10900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
5.6821 2.7456 2.3825 1.3861 1.3861 1.2210 0.9723 0.9723 0.9336 0.9336
0.7747 0.7747 0.6883 0.6883 0.4810 0.4810 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20332.95654251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10217932
PAW double counting = 18937.82008735 -18793.35382439
entropy T*S EENTRO = 0.04973141
eigenvalues EBANDS = -2134.61130420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46615744 eV
energy without entropy = -383.51588885 energy(sigma->0) = -383.48273457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2144591E-02 (-0.3797848E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1451174 magnetization
Broyden mixing:
rms(total) = 0.44803E-02 rms(broyden)= 0.44533E-02
rms(prec ) = 0.50746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
5.9284 2.8358 2.3477 1.3747 1.3747 1.2667 1.0085 1.0085 1.0386 1.0386
0.7559 0.7609 0.7609 0.6670 0.6670 0.4809 0.4809 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20333.53550981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10178650
PAW double counting = 18938.90173899 -18794.43503129
entropy T*S EENTRO = 0.04953358
eigenvalues EBANDS = -2134.03433558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46830203 eV
energy without entropy = -383.51783560 energy(sigma->0) = -383.48481322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2074445E-02 (-0.1197550E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1452190 magnetization
Broyden mixing:
rms(total) = 0.31862E-02 rms(broyden)= 0.31845E-02
rms(prec ) = 0.36760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
6.7800 3.1372 2.3548 1.8663 1.8663 1.2667 0.9891 0.9891 1.1080 1.1080
0.6847 0.6847 0.8867 0.8095 0.7607 0.7607 0.4810 0.4810 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20333.85414298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09841694
PAW double counting = 18938.40604417 -18793.93893173
entropy T*S EENTRO = 0.04959580
eigenvalues EBANDS = -2133.71487426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47037647 eV
energy without entropy = -383.51997227 energy(sigma->0) = -383.48690841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3343801E-02 (-0.1645370E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1452103 magnetization
Broyden mixing:
rms(total) = 0.22849E-02 rms(broyden)= 0.22725E-02
rms(prec ) = 0.26101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
7.3319 3.2942 2.3015 1.8313 1.8313 1.2372 1.2372 0.9791 0.9791 1.0899
0.9657 0.9657 0.6828 0.6828 0.7542 0.7542 0.7539 0.4810 0.4810 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20334.52815707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09517306
PAW double counting = 18939.03379664 -18794.56604334
entropy T*S EENTRO = 0.04970563
eigenvalues EBANDS = -2133.04171077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47372027 eV
energy without entropy = -383.52342591 energy(sigma->0) = -383.49028882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1109318E-02 (-0.6951313E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1451940 magnetization
Broyden mixing:
rms(total) = 0.21364E-02 rms(broyden)= 0.21307E-02
rms(prec ) = 0.24203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
7.4544 3.3564 2.2656 1.9833 1.9833 1.1618 1.1618 1.0299 1.0299 1.0954
1.0044 0.9296 0.9296 0.6867 0.6867 0.8057 0.8057 0.4810 0.4810 0.3864
0.6791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20334.71780215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09458240
PAW double counting = 18939.51877100 -18795.05088350
entropy T*S EENTRO = 0.04983960
eigenvalues EBANDS = -2132.85285252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47482959 eV
energy without entropy = -383.52466919 energy(sigma->0) = -383.49144279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8176218E-03 (-0.2827395E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1451172 magnetization
Broyden mixing:
rms(total) = 0.72928E-03 rms(broyden)= 0.72505E-03
rms(prec ) = 0.92940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
7.8568 4.3697 2.4127 2.4127 1.5523 1.5523 1.4188 1.4188 0.9941 0.9941
0.6871 0.6871 0.9792 0.9792 0.9474 0.9474 0.7712 0.7712 0.7247 0.4810
0.4810 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20334.77285246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09286798
PAW double counting = 18939.27096622 -18794.80318641
entropy T*S EENTRO = 0.04975514
eigenvalues EBANDS = -2132.79671327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47564721 eV
energy without entropy = -383.52540235 energy(sigma->0) = -383.49223226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9209723E-03 (-0.5130249E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1451062 magnetization
Broyden mixing:
rms(total) = 0.47520E-03 rms(broyden)= 0.47305E-03
rms(prec ) = 0.55722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
8.0401 4.7074 2.5107 2.5107 1.8399 1.8399 1.0229 1.0229 1.1545 1.1545
1.1323 0.9692 0.9692 0.6870 0.6870 0.7811 0.7811 0.8506 0.8506 0.4810
0.4810 0.3864 0.7335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20334.83634260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09064076
PAW double counting = 18939.95527352 -18795.48760898
entropy T*S EENTRO = 0.04973114
eigenvalues EBANDS = -2132.73177760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47656818 eV
energy without entropy = -383.52629933 energy(sigma->0) = -383.49314523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1755094E-03 (-0.4550658E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1450694 magnetization
Broyden mixing:
rms(total) = 0.64187E-03 rms(broyden)= 0.64016E-03
rms(prec ) = 0.73875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
8.3119 5.0881 2.6679 2.6679 1.9346 1.9346 1.2605 1.2605 0.9861 0.9861
1.1669 1.1669 0.6870 0.6870 1.0057 0.9521 0.9521 0.7711 0.7711 0.4810
0.4810 0.3864 0.8070 0.7410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20334.86906795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09056715
PAW double counting = 18939.96426593 -18795.49661900
entropy T*S EENTRO = 0.04968731
eigenvalues EBANDS = -2132.69909271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47674369 eV
energy without entropy = -383.52643100 energy(sigma->0) = -383.49330613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1904078E-03 (-0.7271015E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1450578 magnetization
Broyden mixing:
rms(total) = 0.60356E-03 rms(broyden)= 0.60349E-03
rms(prec ) = 0.68144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
8.3588 5.2685 2.7003 2.7003 1.7662 1.7662 1.7218 1.7218 1.0002 1.0002
1.1257 1.1257 0.6869 0.6869 0.9736 0.9736 0.4810 0.4810 0.3864 0.7758
0.7758 0.8824 0.8824 0.8878 0.7368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20334.89895043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09051176
PAW double counting = 18939.54927484 -18795.08157529
entropy T*S EENTRO = 0.04969132
eigenvalues EBANDS = -2132.66940188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47693410 eV
energy without entropy = -383.52662542 energy(sigma->0) = -383.49349787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7477922E-04 (-0.3072892E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1450747 magnetization
Broyden mixing:
rms(total) = 0.30083E-03 rms(broyden)= 0.29716E-03
rms(prec ) = 0.33497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6338
8.4680 5.5630 2.9666 2.8227 2.0917 2.0917 1.7297 1.7297 1.0946 1.0946
0.9924 0.9924 0.6869 0.6869 1.0479 1.0479 1.0529 0.9275 0.9275 0.7751
0.7751 0.4810 0.4810 0.3864 0.8227 0.7419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20334.91681363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09079496
PAW double counting = 18939.48820875 -18795.02051642
entropy T*S EENTRO = 0.04973799
eigenvalues EBANDS = -2132.65193612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47700888 eV
energy without entropy = -383.52674688 energy(sigma->0) = -383.49358821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4748854E-04 (-0.2301857E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1450948 magnetization
Broyden mixing:
rms(total) = 0.54646E-03 rms(broyden)= 0.54575E-03
rms(prec ) = 0.60435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
8.6195 5.9472 3.2243 2.3116 2.0845 1.7891 1.7891 1.8113 1.2116 1.2116
1.0047 1.0047 1.2055 0.6869 0.6869 0.3864 0.4810 0.4810 0.9630 0.9630
0.7773 0.7773 1.0533 0.8853 0.8853 0.8176 0.7339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20334.92096996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09057840
PAW double counting = 18939.42622060 -18794.95853456
entropy T*S EENTRO = 0.04974006
eigenvalues EBANDS = -2132.64760649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47705637 eV
energy without entropy = -383.52679643 energy(sigma->0) = -383.49363639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8403229E-05 (-0.7903630E-07)
number of electron 184.0000008 magnetization
augmentation part 6.1450948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13977.24180998
-Hartree energ DENC = -20334.92378629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09061660
PAW double counting = 18939.47953960 -18795.01188688
entropy T*S EENTRO = 0.04972307
eigenvalues EBANDS = -2132.64478647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47706477 eV
energy without entropy = -383.52678785 energy(sigma->0) = -383.49363913
--------------------------------------------------------------------------------------------------------
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 -57.5775 2 -57.4150 3 -57.9638 4 -57.6552 5 -57.5600
6 -58.0251 7 -93.0729 8 -93.5137 9 -93.0548 10 -92.7923
11 -92.7780 12 -93.1664 13 -93.5804 14 -93.1105 15 -92.8360
16 -92.7688 17 -79.3892 18 -79.7419 19 -80.4118 20 -80.2336
21 -79.5135 22 -79.7832 23 -80.4928 24 -80.2903 25 -71.9937
26 -72.2159 27 -72.2672 28 -71.9202 29 -72.2161 30 -72.3418
31 -41.6971 32 -41.6029 33 -43.4339 34 -41.2077 35 -41.1663
36 -41.2662 37 -41.7692 38 -41.7979 39 -41.7323 40 -44.7610
41 -44.6886 42 -39.7711 43 -39.7345 44 -39.7101 45 -39.7597
46 -39.7232 47 -39.7742 48 -42.8820 49 -42.9386 50 -42.9586
51 -42.9559 52 -41.7731 53 -41.6824 54 -43.5767 55 -41.3685
56 -41.3033 57 -41.4442 58 -41.8059 59 -41.8409 60 -41.7868
61 -44.8349 62 -44.6824 63 -39.9167 64 -39.8441 65 -39.8548
66 -39.8965 67 -39.6841 68 -39.7762 69 -42.8062 70 -42.7280
71 -43.0365 72 -43.1476
E-fermi : -5.1963 XC(G=0): -1.0401 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0600 2.00000
2 -24.9906 2.00000
3 -24.4906 2.00000
4 -24.4440 2.00000
5 -24.1495 2.00000
6 -24.0832 2.00000
7 -23.6369 2.00000
8 -23.5557 2.00000
9 -20.5245 2.00000
10 -20.5214 2.00000
11 -20.3196 2.00000
12 -20.2930 2.00000
13 -19.5603 2.00000
14 -19.5066 2.00000
15 -17.2851 2.00000
16 -17.2246 2.00000
17 -16.7981 2.00000
18 -16.6999 2.00000
19 -16.3957 2.00000
20 -16.2709 2.00000
21 -13.6992 2.00000
22 -13.5935 2.00000
23 -13.3580 2.00000
24 -13.2486 2.00000
25 -12.8095 2.00000
26 -12.7580 2.00000
27 -12.5478 2.00000
28 -12.4938 2.00000
29 -12.2802 2.00000
30 -12.1591 2.00000
31 -11.7275 2.00000
32 -11.6351 2.00000
33 -11.4588 2.00000
34 -11.3542 2.00000
35 -11.2944 2.00000
36 -11.2216 2.00000
37 -10.5640 2.00000
38 -10.5268 2.00000
39 -10.2343 2.00000
40 -10.1690 2.00000
41 -10.0030 2.00000
42 -9.9228 2.00000
43 -9.8394 2.00000
44 -9.7852 2.00000
45 -9.6482 2.00000
46 -9.6259 2.00000
47 -9.5573 2.00000
48 -9.5003 2.00000
49 -9.4622 2.00000
50 -9.3705 2.00000
51 -9.2722 2.00000
52 -9.1762 2.00000
53 -9.1493 2.00000
54 -9.0862 2.00000
55 -9.0704 2.00000
56 -8.9473 2.00000
57 -8.7897 2.00000
58 -8.7192 2.00000
59 -8.6430 2.00000
60 -8.6224 2.00000
61 -8.4860 2.00000
62 -8.4549 2.00000
63 -8.2384 2.00000
64 -8.2026 2.00000
65 -8.0951 2.00000
66 -8.0707 2.00000
67 -7.9210 2.00000
68 -7.9030 2.00000
69 -7.8522 2.00000
70 -7.7860 2.00000
71 -7.5211 2.00000
72 -7.4715 2.00000
73 -7.4327 2.00000
74 -7.3508 2.00000
75 -7.2025 2.00000
76 -7.1054 2.00000
77 -7.0711 2.00000
78 -7.0338 2.00000
79 -6.8719 2.00000
80 -6.8523 2.00000
81 -6.7723 2.00000
82 -6.7330 2.00000
83 -6.6795 2.00000
84 -6.5835 2.00000
85 -6.0972 2.00000
86 -6.0389 2.00000
87 -5.9607 2.00000
88 -5.9033 2.00001
89 -5.4040 2.05736
90 -5.4003 2.05416
91 -5.3546 1.97577
92 -5.3343 1.91271
93 -0.8340 -0.00000
94 -0.7597 -0.00000
95 -0.3839 -0.00000
96 -0.3372 -0.00000
97 -0.2071 -0.00000
98 -0.1136 -0.00000
99 -0.0559 -0.00000
100 -0.0320 -0.00000
101 0.1496 0.00000
102 0.2386 0.00000
103 0.2859 0.00000
104 0.3345 0.00000
105 0.3796 0.00000
106 0.3986 0.00000
107 0.5163 0.00000
108 0.5220 0.00000
109 0.5461 0.00000
110 0.6078 0.00000
111 0.6338 0.00000
112 0.6549 0.00000
113 0.6678 0.00000
114 0.6973 0.00000
115 0.7426 0.00000
116 0.7611 0.00000
117 0.8020 0.00000
118 0.8155 0.00000
119 0.8276 0.00000
120 0.8443 0.00000
121 0.9038 0.00000
122 0.9173 0.00000
123 0.9214 0.00000
124 1.0445 0.00000
125 1.0449 0.00000
126 1.0716 0.00000
127 1.0931 0.00000
128 1.1144 0.00000
129 1.1493 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.010
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.010 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.103 0.206 -0.040 0.015 0.032 -0.007
-3.072 1.330 -0.078 -0.163 0.037 -0.009 -0.018 0.004
0.103 -0.078 1.590 0.000 -0.006 0.137 -0.003 0.005
0.206 -0.163 0.000 1.587 0.002 -0.003 0.131 -0.002
-0.040 0.037 -0.006 0.002 1.600 0.005 -0.002 0.124
0.015 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5018.11914 3709.61459 5249.49531 613.91122 -441.54635 1357.28302
Hartree 7013.76049 5842.70788 7478.45174 511.55114 -372.71695 1314.35587
E(xc) -723.76782 -723.98179 -723.81170 0.27090 -0.27874 -0.13702
Local -14023.91853-11542.27759-14694.42012 -1116.94766 792.93542 -2674.43010
n-local -65.06872 -62.79277 -64.05225 0.16435 -0.13471 -1.08265
augment 10.96252 10.25890 10.02848 -0.37800 1.45180 -0.01365
Kinetic 2745.56195 2741.62251 2721.19035 -7.71336 19.51797 4.45062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5882156 -12.0855257 -10.3554390 0.8585870 -0.7715511 0.4260860
in kB -2.0629307 -2.1514617 -1.8434722 0.1528454 -0.1373513 0.0758517
external PRESSURE = -2.0192882 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
-----------------------------------------------------------------------------------------------
0.930E+02 -.322E+02 -.105E+03 -.918E+02 0.308E+02 0.101E+03 -.114E+01 0.141E+01 0.339E+01 0.436E-03 -.303E-04 0.273E-03
0.544E+02 0.182E+03 0.246E+02 -.541E+02 -.179E+03 -.243E+02 -.309E+00 -.304E+01 -.367E+00 0.549E-03 0.105E-03 0.144E-03
0.151E+03 0.112E+03 0.240E+02 -.149E+03 -.109E+03 -.237E+02 -.170E+01 -.255E+01 -.318E+00 0.230E-03 0.198E-04 0.531E-04
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0.829E+02 -.541E+02 -.928E+02 -.800E+02 0.536E+02 0.917E+02 -.295E+01 0.510E+00 0.111E+01 -.114E-02 0.377E-03 -.282E-03
0.553E+02 -.147E+03 -.631E+02 -.531E+02 0.146E+03 0.619E+02 -.217E+01 0.170E+01 0.127E+01 -.396E-03 -.253E-03 0.159E-03
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0.810E+02 0.111E+03 -.958E+02 -.822E+02 -.111E+03 0.982E+02 0.837E+00 0.373E-01 -.275E+01 -.104E-02 0.314E-03 0.142E-02
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-.341E+02 0.126E+03 0.177E+01 0.331E+02 -.126E+03 -.137E+01 0.939E+00 0.661E+00 -.410E+00 -.995E-03 0.131E-02 0.353E-03
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0.429E+02 0.268E+02 -.722E+02 -.445E+02 -.295E+02 0.765E+02 0.163E+01 0.263E+01 -.425E+01 0.847E-04 -.747E-05 0.108E-03
0.773E+01 -.741E+02 -.420E+02 -.660E+01 0.789E+02 0.437E+02 -.113E+01 -.485E+01 -.175E+01 0.111E-03 -.549E-05 0.839E-04
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0.238E+01 0.678E+02 0.275E+02 0.860E+00 -.718E+02 -.292E+02 -.323E+01 0.396E+01 0.175E+01 0.956E-04 -.272E-04 -.217E-04
0.643E+02 -.614E+02 0.919E+02 -.690E+02 0.656E+02 -.976E+02 0.465E+01 -.414E+01 0.557E+01 0.547E-04 -.617E-05 -.721E-04
0.113E+03 0.122E+01 -.442E+02 -.120E+03 -.319E+01 0.475E+02 0.741E+01 0.196E+01 -.327E+01 -.485E-04 -.359E-04 0.102E-03
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0.725E+01 -.625E+02 -.272E+02 -.734E+01 0.649E+02 0.291E+02 0.772E-01 -.244E+01 -.190E+01 0.247E-03 -.303E-03 -.460E-04
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-.774E+01 0.231E+02 0.555E+02 0.782E+01 -.239E+02 -.585E+02 -.101E+00 0.753E+00 0.298E+01 -.136E-03 0.343E-03 0.408E-03
0.249E+02 0.598E+02 -.118E+01 -.268E+02 -.618E+02 -.935E-01 0.193E+01 0.206E+01 0.126E+01 0.183E-03 0.285E-03 -.288E-05
-.179E+02 0.433E+02 -.311E+02 0.203E+02 -.447E+02 0.323E+02 -.245E+01 0.145E+01 -.123E+01 -.137E-03 0.336E-03 -.256E-03
0.854E+02 -.178E+02 -.246E+02 -.920E+02 0.199E+02 0.234E+02 0.669E+01 -.213E+01 0.126E+01 0.198E-03 0.159E-04 -.820E-04
-.177E+02 -.448E+02 -.779E+02 0.210E+02 0.492E+02 0.826E+02 -.323E+01 -.438E+01 -.471E+01 0.187E-04 -.318E-05 -.230E-03
-.451E+02 -.380E+02 0.669E+02 0.502E+02 0.402E+02 -.718E+02 -.499E+01 -.216E+01 0.484E+01 -.106E-02 -.381E-03 0.716E-03
-.192E+01 -.555E+02 -.591E+02 0.280E+01 0.588E+02 0.653E+02 -.892E+00 -.332E+01 -.627E+01 -.431E-03 -.618E-03 -.106E-02
-.208E+02 -.102E+02 -.855E+02 0.203E+02 0.103E+02 0.908E+02 0.508E+00 -.856E-01 -.524E+01 -.923E-04 0.375E-04 0.556E-06
-.934E+02 0.155E+02 -.672E+01 0.982E+02 -.172E+02 0.581E+01 -.491E+01 0.172E+01 0.911E+00 -.962E-04 0.517E-04 -.621E-05
-.377E+02 -.611E+02 0.759E+02 0.409E+02 0.679E+02 -.790E+02 -.322E+01 -.675E+01 0.308E+01 -.141E-03 -.942E-05 -.585E-04
0.156E+02 -.488E+01 -.809E+02 -.157E+02 0.402E+01 0.862E+02 0.103E+00 0.854E+00 -.531E+01 -.214E-03 0.108E-03 -.292E-04
0.443E+02 0.265E+02 0.534E+01 -.475E+02 -.302E+02 -.759E+01 0.315E+01 0.375E+01 0.228E+01 -.402E-03 0.181E-03 -.148E-03
0.423E+02 -.635E+02 -.878E+01 -.446E+02 0.682E+02 0.785E+01 0.222E+01 -.475E+01 0.936E+00 -.238E-03 -.766E-04 -.679E-04
0.112E+02 -.816E+02 0.140E+02 -.114E+02 0.865E+02 -.162E+02 0.149E+00 -.492E+01 0.214E+01 -.803E-04 -.979E-04 0.427E-04
0.417E+01 -.353E+02 -.733E+02 -.391E+01 0.359E+02 0.786E+02 -.255E+00 -.588E+00 -.531E+01 -.840E-04 -.480E-04 0.721E-04
0.624E+02 -.142E+02 -.805E+00 -.672E+02 0.119E+02 -.262E+00 0.475E+01 0.231E+01 0.106E+01 -.110E-03 -.751E-04 0.211E-04
-.365E+02 -.877E+02 0.875E+02 0.387E+02 0.940E+02 -.926E+02 -.218E+01 -.623E+01 0.512E+01 -.841E-04 -.127E-03 -.322E-04
-.371E+02 -.883E+02 -.722E+02 0.375E+02 0.940E+02 0.778E+02 -.365E+00 -.581E+01 -.575E+01 -.412E-04 0.236E-05 0.930E-04
-.459E+02 0.149E+02 0.512E+02 0.466E+02 -.150E+02 -.543E+02 -.708E+00 0.160E+00 0.301E+01 0.180E-03 0.337E-03 -.199E-03
-.707E+02 0.255E+02 -.192E+02 0.732E+02 -.264E+02 0.209E+02 -.244E+01 0.836E+00 -.172E+01 0.258E-03 0.139E-03 0.108E-03
0.379E+02 0.426E+02 -.792E+00 -.406E+02 -.439E+02 0.179E+01 0.263E+01 0.131E+01 -.103E+01 -.660E-03 0.103E-03 0.740E-04
0.720E+01 0.317E+00 0.517E+02 -.775E+01 0.160E+01 -.544E+02 0.523E+00 -.184E+01 0.252E+01 -.441E-03 0.481E-03 -.246E-03
0.388E+02 -.238E+01 -.270E+02 -.411E+02 0.427E+01 0.271E+02 0.233E+01 -.193E+01 -.239E+00 -.414E-03 0.260E-03 0.108E-03
0.184E+02 0.568E+02 -.247E+02 -.194E+02 -.597E+02 0.251E+02 0.107E+01 0.286E+01 -.399E+00 -.253E-03 -.745E-04 0.209E-03
-.257E+02 -.566E+02 -.563E+02 0.267E+02 0.624E+02 0.579E+02 -.112E+01 -.649E+01 -.178E+01 -.231E-04 0.175E-03 0.138E-03
-.735E+02 0.552E+02 -.464E+02 0.778E+02 -.583E+02 0.478E+02 -.520E+01 0.375E+01 -.162E+01 0.453E-04 0.710E-04 0.145E-03
-.698E+02 0.113E+02 0.644E+02 0.750E+02 -.972E+01 -.692E+02 -.517E+01 -.154E+01 0.474E+01 0.116E-02 0.356E-03 -.104E-02
-.340E+02 0.840E+02 -.324E+02 0.360E+02 -.899E+02 0.370E+02 -.197E+01 0.563E+01 -.435E+01 0.426E-03 -.120E-02 0.909E-03
-----------------------------------------------------------------------------------------------
0.379E+02 -.591E+02 -.343E+02 0.192E-12 0.526E-12 -.405E-12 -.379E+02 0.591E+02 0.343E+02 -.316E-02 0.119E-01 0.216E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16325 10.58066 4.63858 0.038911 -0.002557 0.040594
7.70713 7.96325 3.93270 0.003940 -0.011031 -0.005555
3.80055 9.15030 3.17385 -0.004082 -0.007055 -0.005941
19.66362 12.75498 7.53769 0.019043 0.085302 0.005485
16.77099 11.58435 7.60518 -0.046630 -0.012520 0.010313
18.14606 15.49710 7.53917 0.019599 0.005655 -0.000717
7.77948 9.82732 4.02330 -0.100524 -0.056429 -0.021536
4.75203 10.74092 3.43655 0.004822 0.036111 0.002076
10.52353 10.82376 5.17165 -0.009935 0.082626 0.021884
13.18942 9.51443 5.15889 0.003328 0.024282 -0.057329
10.96218 8.48040 7.03090 0.032758 -0.049245 0.132542
18.47284 11.47319 6.84646 0.022902 -0.074092 0.032278
19.57383 14.48840 6.86144 0.000942 0.015510 0.044083
19.39130 8.41879 6.77468 -0.075270 0.055780 0.044625
17.42829 6.39866 5.69771 0.131543 -0.104848 0.189640
17.29097 7.28535 8.63265 -0.338178 -0.043229 -0.387050
8.14888 10.44962 2.53761 -0.033598 0.079695 -0.060689
8.98319 10.24316 5.07612 -0.031623 -0.015708 0.021392
5.46823 11.25490 2.01122 0.054863 -0.029669 0.093120
3.69748 11.96008 3.87016 0.047489 -0.005419 -0.034248
18.34668 11.64362 5.20691 -0.006824 -0.044019 -0.046315
19.08534 9.98117 7.19159 -0.023666 -0.013341 -0.004915
19.44350 14.26402 5.20769 -0.032768 -0.066203 0.001219
20.99835 15.33226 7.07627 -0.025745 0.113007 0.148300
11.56810 9.57355 5.79711 0.038811 -0.065827 -0.006972
10.07248 9.22041 8.31438 -0.116743 -0.013688 -0.124636
13.85499 11.10458 5.23198 -0.048699 0.050873 0.198158
18.03190 7.37110 7.03320 -0.076829 -0.058582 -0.011471
18.33484 7.68433 9.91086 1.285906 0.195081 0.892587
18.45045 5.12081 5.12036 -0.145553 0.413384 -0.201355
5.81355 10.02168 5.52369 0.005905 -0.018204 0.005876
6.39943 11.59962 4.99429 -0.002126 0.012022 -0.021586
7.39634 10.88838 2.08605 0.044264 -0.055212 0.033790
7.54332 7.49429 4.91467 0.004318 0.026431 -0.002318
8.65741 7.57920 3.53106 -0.002037 -0.017314 0.003858
6.90493 7.63356 3.25385 0.011785 -0.001007 0.010708
3.01285 9.28346 2.41700 -0.020108 -0.003792 -0.011065
3.32341 8.79747 4.10143 0.003733 0.004542 0.007747
4.46737 8.34968 2.82070 0.008737 -0.007430 0.000946
4.90847 11.72832 1.37827 -0.047962 0.041217 -0.061497
2.84371 11.70338 4.24782 -0.043415 -0.009253 0.014552
11.02270 11.23567 3.83439 0.018820 0.013181 -0.065687
10.48098 11.99762 6.09213 -0.010748 -0.007911 0.006343
13.90876 8.46235 5.93856 0.018089 -0.023314 0.036764
13.24186 9.15518 3.71011 -0.023734 -0.006143 -0.012243
10.02772 7.49375 6.41978 -0.016499 -0.012059 -0.006045
12.15123 7.79412 7.62053 -0.057999 0.046278 -0.032611
9.12105 9.53724 8.12743 0.069525 -0.031482 0.029269
10.52973 9.85081 8.96774 0.049610 0.023985 0.027232
14.55926 11.39974 4.56417 0.097781 0.012827 -0.110929
13.99271 11.56915 6.12871 -0.003814 -0.033041 -0.060410
19.54946 12.78229 8.63480 0.026983 0.015913 0.012576
20.69007 12.39837 7.33718 -0.020730 -0.028418 0.008429
18.74423 12.46690 4.85778 0.008606 0.057632 -0.008005
16.76160 11.41396 8.69228 0.044793 -0.005784 -0.018452
16.12980 10.82083 7.13761 -0.024803 0.008371 0.023999
16.31930 12.56952 7.40946 -0.004002 -0.002338 0.004819
18.12633 16.50535 7.09552 -0.011300 -0.021858 -0.000352
18.21335 15.61363 8.63305 0.007398 -0.012213 -0.019560
17.18057 15.01597 7.31928 0.019666 0.008526 -0.003359
19.69792 15.00157 4.63348 0.019534 0.061654 -0.041146
21.01260 16.01774 7.76701 0.002370 -0.133460 -0.136075
19.72832 8.31826 5.32644 0.050741 0.001305 -0.084363
20.56395 8.01463 7.59753 0.037984 -0.027351 0.016631
16.17526 5.77503 6.20922 -0.025793 -0.004016 -0.032869
17.19489 7.26233 4.51685 -0.030060 0.070844 -0.110925
16.14907 8.24977 8.74266 0.059185 -0.042795 -0.056783
16.79061 5.88989 8.81183 0.040540 0.000134 -0.020985
18.51251 8.66927 10.16945 -0.141314 -0.677904 -0.204178
19.16197 7.09733 10.15363 -0.822859 0.580638 -0.266222
19.19317 5.34322 4.46121 -0.004515 0.002956 -0.016568
18.72870 4.36005 5.72166 0.075263 -0.290002 0.251127
-----------------------------------------------------------------------------------
total drift: -0.047744 -0.024114 0.025134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4770647731 eV
energy without entropy= -383.5267878478 energy(sigma->0) = -383.49363913
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.193
4 0.672 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.947
9 0.677 0.964 0.268 1.910
10 0.679 0.985 0.239 1.903
11 0.679 0.980 0.234 1.893
12 0.666 0.961 0.336 1.963
13 0.672 0.957 0.317 1.947
14 0.674 0.967 0.275 1.915
15 0.679 0.980 0.233 1.892
16 0.680 0.985 0.243 1.907
17 1.243 2.950 0.010 4.203
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.951 0.010 4.205
22 1.234 2.976 0.004 4.215
23 1.242 2.954 0.010 4.206
24 1.245 2.940 0.010 4.196
25 0.974 2.197 0.006 3.176
26 0.964 2.231 0.014 3.209
27 0.964 2.237 0.014 3.214
28 0.975 2.192 0.006 3.173
29 0.959 2.230 0.013 3.202
30 0.965 2.233 0.014 3.212
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 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.156 0.004 0.000 0.160
70 0.155 0.004 0.000 0.158
71 0.161 0.004 0.000 0.165
72 0.164 0.004 0.000 0.168
--------------------------------------------------
tot 33.09 55.77 3.04 91.89
total amount of memory used by VASP MPI-rank0 563013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7981. 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): 709.603
User time (sec): 637.583
System time (sec): 72.021
Elapsed time (sec): 711.839
Maximum memory used (kb): 1305116.
Average memory used (kb): N/A
Minor page faults: 390769
Major page faults: 0
Voluntary context switches: 12901