iterations/neb0_image01_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 0.203 0.530 0.305- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.254 0.398 0.257- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.638 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.510- 56 1.10 57 1.10 55 1.10 12 1.88
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.11 13 1.88
7 0.256 0.492 0.263- 17 1.65 18 1.66 2 1.86 1 1.88
8 0.156 0.537 0.224- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.348 0.542 0.340- 42 1.48 43 1.48 18 1.65 25 1.75
10 0.437 0.477 0.341- 44 1.49 45 1.49 27 1.72 25 1.74
11 0.363 0.424 0.464- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.88 4 1.88
13 0.655 0.724 0.461- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.649 0.421 0.457- 64 1.50 63 1.50 22 1.65 28 1.74
15 0.583 0.320 0.385- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 67 1.50 68 1.50 29 1.73 28 1.76
17 0.268 0.523 0.164- 33 0.98 7 1.65
18 0.297 0.511 0.333- 9 1.65 7 1.66
19 0.180 0.563 0.129- 40 0.97 8 1.67
20 0.121 0.598 0.254- 41 0.98 8 1.66
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.639 0.499 0.485- 14 1.65 12 1.65
23 0.654 0.712 0.351- 61 0.97 13 1.68
24 0.702 0.767 0.477- 62 0.97 13 1.66
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.461 0.549- 48 1.01 49 1.02 11 1.73
27 0.460 0.556 0.348- 51 1.01 50 1.03 10 1.72
28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76
29 0.613 0.383 0.668- 70 1.02 69 1.02 16 1.73
30 0.618 0.257 0.347- 71 1.01 72 1.02 15 1.73
31 0.191 0.501 0.363- 1 1.10
32 0.211 0.581 0.328- 1 1.11
33 0.244 0.546 0.134- 17 0.98
34 0.249 0.375 0.322- 2 1.10
35 0.286 0.379 0.231- 2 1.10
36 0.227 0.382 0.213- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.184- 3 1.10
40 0.161 0.587 0.088- 19 0.97
41 0.092 0.585 0.279- 20 0.98
42 0.365 0.562 0.251- 9 1.48
43 0.347 0.600 0.400- 9 1.48
44 0.461 0.423 0.392- 10 1.49
45 0.439 0.459 0.245- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.01
49 0.348 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.03
51 0.466 0.579 0.406- 27 1.01
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.620 0.494- 4 1.10
54 0.628 0.623 0.327- 21 0.98
55 0.560 0.570 0.582- 5 1.10
56 0.539 0.542 0.478- 5 1.10
57 0.546 0.628 0.498- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.580- 6 1.11
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.801 0.523- 24 0.97
63 0.660 0.415 0.360- 14 1.50
64 0.688 0.400 0.512- 14 1.50
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.540 0.412 0.587- 16 1.50
68 0.562 0.294 0.591- 16 1.50
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.681- 29 1.02
71 0.642 0.267 0.302- 30 1.01
72 0.627 0.218 0.387- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202634040 0.529609260 0.304824750
0.254267680 0.398489710 0.257270860
0.124020680 0.458094300 0.206978070
0.657677840 0.637648840 0.506932140
0.560844030 0.578653610 0.509549180
0.607645010 0.774407550 0.506455300
0.256214790 0.491577460 0.263426840
0.155981110 0.537313660 0.224132100
0.348198150 0.541519570 0.339662560
0.437465610 0.476529540 0.341232530
0.362634530 0.424233310 0.464146920
0.618280400 0.573168350 0.460213230
0.655354210 0.723903160 0.461354350
0.648917190 0.420694390 0.456814650
0.583438580 0.319569240 0.385490670
0.578409380 0.363909880 0.579863610
0.268322630 0.522931910 0.164448600
0.297225770 0.510967670 0.332656840
0.180178470 0.562505920 0.129394740
0.121176500 0.597944580 0.254065080
0.616410320 0.580910460 0.350197290
0.639235410 0.498997220 0.485157220
0.653866110 0.711826380 0.350661100
0.702131450 0.767099040 0.476922670
0.383195200 0.479257340 0.382323140
0.332663760 0.461109510 0.549408350
0.459715710 0.555853550 0.348278600
0.603226450 0.368740520 0.473997110
0.613253260 0.383080140 0.667793480
0.618046580 0.256803840 0.347184560
0.190854350 0.500956030 0.363057310
0.210900450 0.580517210 0.328199030
0.243621630 0.545736450 0.133862640
0.249033060 0.374775470 0.322432160
0.285867740 0.378800140 0.230958030
0.227424730 0.381905940 0.212662980
0.097612310 0.465074490 0.156806900
0.108297320 0.441046680 0.269349560
0.146090840 0.417819610 0.183542590
0.161462320 0.586945350 0.087619680
0.092190120 0.585244100 0.278521050
0.364630010 0.561976490 0.251032370
0.346586990 0.599687940 0.400441590
0.460794340 0.423430050 0.392372360
0.439100720 0.459354710 0.244771920
0.331288240 0.375375390 0.423249120
0.402091800 0.389604800 0.502920690
0.301219590 0.477658120 0.537895750
0.348216290 0.492778270 0.592934050
0.482409340 0.571386410 0.301479950
0.465979590 0.578931750 0.406499560
0.654113880 0.638882100 0.580073060
0.691925130 0.619899440 0.493842120
0.628223730 0.623171240 0.327394620
0.560020470 0.569663930 0.581960820
0.538808770 0.541586880 0.478013270
0.545963680 0.628157640 0.497702660
0.606727600 0.824946390 0.477181120
0.609921210 0.779839910 0.579638950
0.575358090 0.750490200 0.492294730
0.659924550 0.750225290 0.312861870
0.703011470 0.800660790 0.523172420
0.660124490 0.415475670 0.359678630
0.688128590 0.399549950 0.511776940
0.541552080 0.288164110 0.417861410
0.575311170 0.362049680 0.305488290
0.540447520 0.412270140 0.586977330
0.562039090 0.293652960 0.591280370
0.619823040 0.432314610 0.680814940
0.640661880 0.354904080 0.680910900
0.642148360 0.267361530 0.302162410
0.627140460 0.217681390 0.387275560
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)
0.20263404 0.52960926 0.30482475
0.25426768 0.39848971 0.25727086
0.12402068 0.45809430 0.20697807
0.65767784 0.63764884 0.50693214
0.56084403 0.57865361 0.50954918
0.60764501 0.77440755 0.50645530
0.25621479 0.49157746 0.26342684
0.15598111 0.53731366 0.22413210
0.34819815 0.54151957 0.33966256
0.43746561 0.47652954 0.34123253
0.36263453 0.42423331 0.46414692
0.61828040 0.57316835 0.46021323
0.65535421 0.72390316 0.46135435
0.64891719 0.42069439 0.45681465
0.58343858 0.31956924 0.38549067
0.57840938 0.36390988 0.57986361
0.26832263 0.52293191 0.16444860
0.29722577 0.51096767 0.33265684
0.18017847 0.56250592 0.12939474
0.12117650 0.59794458 0.25406508
0.61641032 0.58091046 0.35019729
0.63923541 0.49899722 0.48515722
0.65386611 0.71182638 0.35066110
0.70213145 0.76709904 0.47692267
0.38319520 0.47925734 0.38232314
0.33266376 0.46110951 0.54940835
0.45971571 0.55585355 0.34827860
0.60322645 0.36874052 0.47399711
0.61325326 0.38308014 0.66779348
0.61804658 0.25680384 0.34718456
0.19085435 0.50095603 0.36305731
0.21090045 0.58051721 0.32819903
0.24362163 0.54573645 0.13386264
0.24903306 0.37477547 0.32243216
0.28586774 0.37880014 0.23095803
0.22742473 0.38190594 0.21266298
0.09761231 0.46507449 0.15680690
0.10829732 0.44104668 0.26934956
0.14609084 0.41781961 0.18354259
0.16146232 0.58694535 0.08761968
0.09219012 0.58524410 0.27852105
0.36463001 0.56197649 0.25103237
0.34658699 0.59968794 0.40044159
0.46079434 0.42343005 0.39237236
0.43910072 0.45935471 0.24477192
0.33128824 0.37537539 0.42324912
0.40209180 0.38960480 0.50292069
0.30121959 0.47765812 0.53789575
0.34821629 0.49277827 0.59293405
0.48240934 0.57138641 0.30147995
0.46597959 0.57893175 0.40649956
0.65411388 0.63888210 0.58007306
0.69192513 0.61989944 0.49384212
0.62822373 0.62317124 0.32739462
0.56002047 0.56966393 0.58196082
0.53880877 0.54158688 0.47801327
0.54596368 0.62815764 0.49770266
0.60672760 0.82494639 0.47718112
0.60992121 0.77983991 0.57963895
0.57535809 0.75049020 0.49229473
0.65992455 0.75022529 0.31286187
0.70301147 0.80066079 0.52317242
0.66012449 0.41547567 0.35967863
0.68812859 0.39954995 0.51177694
0.54155208 0.28816411 0.41786141
0.57531117 0.36204968 0.30548829
0.54044752 0.41227014 0.58697733
0.56203909 0.29365296 0.59128037
0.61982304 0.43231461 0.68081494
0.64066188 0.35490408 0.68091090
0.64214836 0.26736153 0.30216241
0.62714046 0.21768139 0.38727556
position of ions in cartesian coordinates (Angst):
6.07902120 10.59218520 4.57237125
7.62803040 7.96979420 3.85906290
3.72062040 9.16188600 3.10467105
19.73033520 12.75297680 7.60398210
16.82532090 11.57307220 7.64323770
18.22935030 15.48815100 7.59682950
7.68644370 9.83154920 3.95140260
4.67943330 10.74627320 3.36198150
10.44594450 10.83039140 5.09493840
13.12396830 9.53059080 5.11848795
10.87903590 8.48466620 6.96220380
18.54841200 11.46336700 6.90319845
19.66062630 14.47806320 6.92031525
19.46751570 8.41388780 6.85221975
17.50315740 6.39138480 5.78236005
17.35228140 7.27819760 8.69795415
8.04967890 10.45863820 2.46672900
8.91677310 10.21935340 4.98985260
5.40535410 11.25011840 1.94092110
3.63529500 11.95889160 3.81097620
18.49230960 11.61820920 5.25295935
19.17706230 9.97994440 7.27735830
19.61598330 14.23652760 5.25991650
21.06394350 15.34198080 7.15384005
11.49585600 9.58514680 5.73484710
9.97991280 9.22219020 8.24112525
13.79147130 11.11707100 5.22417900
18.09679350 7.37481040 7.10995665
18.39759780 7.66160280 10.01690220
18.54139740 5.13607680 5.20776840
5.72563050 10.01912060 5.44585965
6.32701350 11.61034420 4.92298545
7.30864890 10.91472900 2.00793960
7.47099180 7.49550940 4.83648240
8.57603220 7.57600280 3.46437045
6.82274190 7.63811880 3.18994470
2.92836930 9.30148980 2.35210350
3.24891960 8.82093360 4.04024340
4.38272520 8.35639220 2.75313885
4.84386960 11.73890700 1.31429520
2.76570360 11.70488200 4.17781575
10.93890030 11.23952980 3.76548555
10.39760970 11.99375880 6.00662385
13.82383020 8.46860100 5.88558540
13.17302160 9.18709420 3.67157880
9.93864720 7.50750780 6.34873680
12.06275400 7.79209600 7.54381035
9.03658770 9.55316240 8.06843625
10.44648870 9.85556540 8.89401075
14.47228020 11.42772820 4.52219925
13.97938770 11.57863500 6.09749340
19.62341640 12.77764200 8.70109590
20.75775390 12.39798880 7.40763180
18.84671190 12.46342480 4.91091930
16.80061410 11.39327860 8.72941230
16.16426310 10.83173760 7.17019905
16.37891040 12.56315280 7.46553990
18.20182800 16.49892780 7.15771680
18.29763630 15.59679820 8.69458425
17.26074270 15.00980400 7.38442095
19.79773650 15.00450580 4.69292805
21.09034410 16.01321580 7.84758630
19.80373470 8.30951340 5.39517945
20.64385770 7.99099900 7.67665410
16.24656240 5.76328220 6.26792115
17.25933510 7.24099360 4.58232435
16.21342560 8.24540280 8.80465995
16.86117270 5.87305920 8.86920555
18.59469120 8.64629220 10.21222410
19.21985640 7.09808160 10.21366350
19.26445080 5.34723060 4.53243615
18.81421380 4.35362780 5.80913340
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2380
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) : 0.1447077E+04 (-0.4418789E+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 = 13780.58689140
-Hartree energ DENC = -19299.93508960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67733724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01907019
eigenvalues EBANDS = -1103.12160809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.07655332 eV
energy without entropy = 1447.05748313 energy(sigma->0) = 1447.07019659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219340E+04 (-0.1142220E+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 = 13780.58689140
-Hartree energ DENC = -19299.93508960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67733724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01642013
eigenvalues EBANDS = -2322.45916935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.73634201 eV
energy without entropy = 227.71992188 energy(sigma->0) = 227.73086863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5909136E+03 (-0.5874255E+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 = 13780.58689140
-Hartree energ DENC = -19299.93508960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67733724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02739298
eigenvalues EBANDS = -2913.38372916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.17724495 eV
energy without entropy = -363.20463793 energy(sigma->0) = -363.18637595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7032924E+02 (-0.7005740E+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 = 13780.58689140
-Hartree energ DENC = -19299.93508960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67733724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03952854
eigenvalues EBANDS = -2983.72510002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50648025 eV
energy without entropy = -433.54600879 energy(sigma->0) = -433.51965643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1571542E+01 (-0.1569619E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2920030 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -19299.93508960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67733724
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04013527
eigenvalues EBANDS = -2985.29724921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07802271 eV
energy without entropy = -435.11815798 energy(sigma->0) = -435.09140114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4603014E+02 (-0.1501839E+02)
number of electron 184.0000027 magnetization
augmentation part 6.3865367 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -19729.69170595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03292326
PAW double counting = 10123.24205866 -9977.75618161
entropy T*S EENTRO = 0.04152542
eigenvalues EBANDS = -2529.74509866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04788190 eV
energy without entropy = -389.08940732 energy(sigma->0) = -389.06172370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3486363E+01 (-0.1272879E+01)
number of electron 184.0000025 magnetization
augmentation part 6.0983816 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
1.2907 1.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -19870.84376334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.19507412
PAW double counting = 14998.47471131 -14853.69995620
entropy T*S EENTRO = 0.04611342
eigenvalues EBANDS = -2392.56229478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56151846 eV
energy without entropy = -385.60763188 energy(sigma->0) = -385.57688960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1443112E+01 (-0.2308376E+00)
number of electron 184.0000025 magnetization
augmentation part 6.1939384 magnetization
Broyden mixing:
rms(total) = 0.42949E+00 rms(broyden)= 0.42942E+00
rms(prec ) = 0.44924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2564 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -19944.43879308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23027647
PAW double counting = 17235.69645476 -17091.13584968
entropy T*S EENTRO = 0.03212713
eigenvalues EBANDS = -2321.33121922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11840663 eV
energy without entropy = -384.15053376 energy(sigma->0) = -384.12911568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5604157E+00 (-0.1296664E+00)
number of electron 184.0000026 magnetization
augmentation part 6.1679798 magnetization
Broyden mixing:
rms(total) = 0.11561E+00 rms(broyden)= 0.11548E+00
rms(prec ) = 0.13522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
2.3036 1.0114 1.0114 0.9682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20026.59409916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.33658522
PAW double counting = 18875.35906464 -18731.09922108
entropy T*S EENTRO = 0.02104245
eigenvalues EBANDS = -2242.40995995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55799089 eV
energy without entropy = -383.57903334 energy(sigma->0) = -383.56500504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7671042E-01 (-0.1853728E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1552084 magnetization
Broyden mixing:
rms(total) = 0.93832E-01 rms(broyden)= 0.93743E-01
rms(prec ) = 0.11001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.2965 1.1546 0.9744 0.8616 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20046.13511268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90966289
PAW double counting = 18974.70990292 -18830.42725445
entropy T*S EENTRO = 0.04207045
eigenvalues EBANDS = -2223.40914659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48128047 eV
energy without entropy = -383.52335092 energy(sigma->0) = -383.49530395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2453486E-01 (-0.1142078E-01)
number of electron 184.0000025 magnetization
augmentation part 6.1522233 magnetization
Broyden mixing:
rms(total) = 0.72307E-01 rms(broyden)= 0.72170E-01
rms(prec ) = 0.88485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
2.1372 1.6876 1.0696 1.0696 0.6599 0.6599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20055.51519753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08215206
PAW double counting = 18977.60060138 -18833.28037848
entropy T*S EENTRO = 0.04426843
eigenvalues EBANDS = -2214.21678846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45674561 eV
energy without entropy = -383.50101404 energy(sigma->0) = -383.47150175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2499677E-01 (-0.2885415E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1525257 magnetization
Broyden mixing:
rms(total) = 0.54820E-01 rms(broyden)= 0.54653E-01
rms(prec ) = 0.68391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
2.0135 2.0135 1.0455 1.0455 0.8704 0.8704 0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20071.64406371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33639024
PAW double counting = 18950.00638866 -18805.62284425
entropy T*S EENTRO = 0.04713254
eigenvalues EBANDS = -2198.38334931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43174884 eV
energy without entropy = -383.47888138 energy(sigma->0) = -383.44745969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9824381E-02 (-0.1358464E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1524025 magnetization
Broyden mixing:
rms(total) = 0.47279E-01 rms(broyden)= 0.47169E-01
rms(prec ) = 0.60337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
2.4128 2.4128 1.1065 1.1065 0.9076 0.6493 0.6493 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20081.85856675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53044213
PAW double counting = 18957.00524023 -18812.60551781
entropy T*S EENTRO = 0.05088693
eigenvalues EBANDS = -2188.37300620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42192446 eV
energy without entropy = -383.47281140 energy(sigma->0) = -383.43888677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6083687E-02 (-0.1709802E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1483094 magnetization
Broyden mixing:
rms(total) = 0.73801E-01 rms(broyden)= 0.73533E-01
rms(prec ) = 0.84385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
2.6173 2.6173 1.0793 1.0793 0.9257 0.9257 0.7958 0.3676 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20097.43367751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78800806
PAW double counting = 18948.45836706 -18804.02310928
entropy T*S EENTRO = 0.05361953
eigenvalues EBANDS = -2173.08764562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41584078 eV
energy without entropy = -383.46946030 energy(sigma->0) = -383.43371395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5303004E-02 (-0.7969096E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1473846 magnetization
Broyden mixing:
rms(total) = 0.23732E-01 rms(broyden)= 0.23379E-01
rms(prec ) = 0.31257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
2.8496 2.6494 1.1106 1.1106 0.9231 0.9231 0.8156 0.8156 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20106.76864054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91733210
PAW double counting = 18935.92873870 -18791.47963986
entropy T*S EENTRO = 0.05033500
eigenvalues EBANDS = -2163.88726016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41053777 eV
energy without entropy = -383.46087277 energy(sigma->0) = -383.42731611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6066174E-02 (-0.5412759E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1463553 magnetization
Broyden mixing:
rms(total) = 0.16696E-01 rms(broyden)= 0.16664E-01
rms(prec ) = 0.22644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
3.0118 2.5860 1.1841 1.1841 1.0482 1.0482 0.8178 0.8178 0.7988 0.3541
0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20113.84395244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98504284
PAW double counting = 18921.04725044 -18776.58919388
entropy T*S EENTRO = 0.04929572
eigenvalues EBANDS = -2156.89364361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41660395 eV
energy without entropy = -383.46589966 energy(sigma->0) = -383.43303585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6916830E-02 (-0.7785339E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1466421 magnetization
Broyden mixing:
rms(total) = 0.16193E-01 rms(broyden)= 0.16157E-01
rms(prec ) = 0.21176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
3.7184 2.4667 1.3225 1.2493 1.2493 0.9984 0.9984 0.7239 0.7239 0.5826
0.3526 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20118.24442326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01727657
PAW double counting = 18914.68284387 -18770.22045530
entropy T*S EENTRO = 0.05092484
eigenvalues EBANDS = -2152.53828450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42352078 eV
energy without entropy = -383.47444561 energy(sigma->0) = -383.44049572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8944426E-02 (-0.2632896E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1461219 magnetization
Broyden mixing:
rms(total) = 0.10943E-01 rms(broyden)= 0.10921E-01
rms(prec ) = 0.13626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
4.1013 2.5081 1.8231 0.9375 0.9375 1.0945 1.0945 0.9382 0.9382 0.6869
0.5820 0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20126.80837867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09011193
PAW double counting = 18903.44998355 -18758.98246822
entropy T*S EENTRO = 0.05013372
eigenvalues EBANDS = -2144.06044450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43246520 eV
energy without entropy = -383.48259892 energy(sigma->0) = -383.44917644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6915173E-02 (-0.2482494E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1454292 magnetization
Broyden mixing:
rms(total) = 0.13750E-01 rms(broyden)= 0.13704E-01
rms(prec ) = 0.16132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
4.4699 2.4883 1.8262 1.3280 1.1642 1.1642 0.8988 0.8988 0.8815 0.8815
0.5950 0.5950 0.3513 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20130.64717255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10970662
PAW double counting = 18898.32515459 -18753.85727352
entropy T*S EENTRO = 0.04893238
eigenvalues EBANDS = -2140.24732489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43938038 eV
energy without entropy = -383.48831275 energy(sigma->0) = -383.45569117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8433829E-02 (-0.2198698E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1456582 magnetization
Broyden mixing:
rms(total) = 0.87579E-02 rms(broyden)= 0.87010E-02
rms(prec ) = 0.10147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
5.7842 2.5696 2.5073 1.2867 1.2867 1.1967 0.9362 0.9362 0.9243 0.7433
0.7433 0.5884 0.5884 0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20133.43317922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11193170
PAW double counting = 18900.63945671 -18756.17057523
entropy T*S EENTRO = 0.05023363
eigenvalues EBANDS = -2137.47427879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44781420 eV
energy without entropy = -383.49804783 energy(sigma->0) = -383.46455875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5912017E-02 (-0.6513451E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1453289 magnetization
Broyden mixing:
rms(total) = 0.45686E-02 rms(broyden)= 0.45587E-02
rms(prec ) = 0.54149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4280
6.3244 2.9305 2.4350 1.3892 1.3892 1.2061 1.0209 1.0209 0.8964 0.8964
0.7275 0.7275 0.5906 0.5906 0.3510 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20136.16632697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12068510
PAW double counting = 18901.40901080 -18756.93983657
entropy T*S EENTRO = 0.04998034
eigenvalues EBANDS = -2134.75583592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45372622 eV
energy without entropy = -383.50370657 energy(sigma->0) = -383.47038634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4278469E-02 (-0.2704198E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1455282 magnetization
Broyden mixing:
rms(total) = 0.50257E-02 rms(broyden)= 0.50226E-02
rms(prec ) = 0.57067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
6.6253 3.1338 2.4425 1.5323 1.5323 1.2444 1.0877 1.0877 0.9347 0.9347
0.7294 0.7182 0.7182 0.5833 0.5833 0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20136.85461166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11409241
PAW double counting = 18903.03832423 -18758.56910898
entropy T*S EENTRO = 0.04995910
eigenvalues EBANDS = -2134.06525679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45800469 eV
energy without entropy = -383.50796379 energy(sigma->0) = -383.47465772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3242273E-02 (-0.1643287E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1455068 magnetization
Broyden mixing:
rms(total) = 0.24170E-02 rms(broyden)= 0.24047E-02
rms(prec ) = 0.27990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
6.9833 3.2712 2.3683 1.6744 1.6744 1.2776 1.0905 1.0905 0.9345 0.9345
0.7994 0.7994 0.7052 0.7052 0.5905 0.5905 0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.24690714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10904359
PAW double counting = 18905.68235713 -18761.21290289
entropy T*S EENTRO = 0.04990774
eigenvalues EBANDS = -2133.67134240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46124696 eV
energy without entropy = -383.51115471 energy(sigma->0) = -383.47788288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1533030E-02 (-0.5339429E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1454651 magnetization
Broyden mixing:
rms(total) = 0.13819E-02 rms(broyden)= 0.13766E-02
rms(prec ) = 0.16686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
7.3872 3.6441 2.2977 2.2977 1.6387 1.2665 1.1306 1.1306 1.0232 1.0232
0.8796 0.8796 0.7912 0.7301 0.7301 0.5864 0.5864 0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.42779141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10610586
PAW double counting = 18906.04983940 -18761.58007628
entropy T*S EENTRO = 0.04981499
eigenvalues EBANDS = -2133.48926954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46277999 eV
energy without entropy = -383.51259499 energy(sigma->0) = -383.47938499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1847926E-02 (-0.1122369E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1453750 magnetization
Broyden mixing:
rms(total) = 0.93377E-03 rms(broyden)= 0.93234E-03
rms(prec ) = 0.11115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
7.7615 4.2041 2.4733 2.4733 1.3961 1.3961 1.0542 1.0542 1.1014 1.1014
1.0209 0.8490 0.8490 0.7855 0.7234 0.7234 0.5865 0.5865 0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.57354730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10248474
PAW double counting = 18907.44837664 -18762.97852921
entropy T*S EENTRO = 0.04977989
eigenvalues EBANDS = -2133.34178968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46462792 eV
energy without entropy = -383.51440781 energy(sigma->0) = -383.48122122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5174937E-03 (-0.1479752E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1453118 magnetization
Broyden mixing:
rms(total) = 0.13205E-02 rms(broyden)= 0.13178E-02
rms(prec ) = 0.14822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
8.0343 4.3300 2.5610 2.5610 1.4231 1.4231 1.1656 1.1656 1.1535 1.1535
1.0798 0.9030 0.9030 0.7431 0.7431 0.7399 0.7399 0.5871 0.5871 0.3509
0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.62762259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10126277
PAW double counting = 18907.76310110 -18763.29328717
entropy T*S EENTRO = 0.04982403
eigenvalues EBANDS = -2133.28702054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46514541 eV
energy without entropy = -383.51496945 energy(sigma->0) = -383.48175342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3663549E-03 (-0.1418250E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1453431 magnetization
Broyden mixing:
rms(total) = 0.10350E-02 rms(broyden)= 0.10347E-02
rms(prec ) = 0.11632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6003
8.2123 5.0335 2.6162 2.6162 1.6794 1.6794 1.1260 1.1260 1.1767 1.0916
1.0916 0.9828 0.9828 0.8439 0.8439 0.7799 0.7245 0.7245 0.5870 0.5870
0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.66038971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10097181
PAW double counting = 18907.26373662 -18762.79385803
entropy T*S EENTRO = 0.04982953
eigenvalues EBANDS = -2133.25439898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46551177 eV
energy without entropy = -383.51534130 energy(sigma->0) = -383.48212161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2568766E-03 (-0.1077679E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1453432 magnetization
Broyden mixing:
rms(total) = 0.46998E-03 rms(broyden)= 0.46457E-03
rms(prec ) = 0.53760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
8.3824 5.1335 2.7171 2.7171 1.6617 1.6617 1.1448 1.1448 1.2866 1.2866
0.9848 0.9848 1.0445 0.8319 0.8319 0.8612 0.8612 0.7245 0.7245 0.5869
0.5869 0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.67836977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10082364
PAW double counting = 18907.30116663 -18762.83150085
entropy T*S EENTRO = 0.04987915
eigenvalues EBANDS = -2133.23636444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46576865 eV
energy without entropy = -383.51564780 energy(sigma->0) = -383.48239503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1052586E-03 (-0.3218558E-06)
number of electron 184.0000025 magnetization
augmentation part 6.1453280 magnetization
Broyden mixing:
rms(total) = 0.26903E-03 rms(broyden)= 0.26847E-03
rms(prec ) = 0.31210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
8.4566 5.5591 2.8561 2.5429 2.0096 2.0096 1.3356 1.3356 1.1126 1.1126
1.1679 1.0399 1.0399 0.8970 0.8970 0.8674 0.8674 0.8004 0.7243 0.7243
0.5869 0.5869 0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.70071881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10086023
PAW double counting = 18906.87838376 -18762.40873466
entropy T*S EENTRO = 0.04985747
eigenvalues EBANDS = -2133.21411889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46587390 eV
energy without entropy = -383.51573137 energy(sigma->0) = -383.48249306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7287524E-04 (-0.2268062E-06)
number of electron 184.0000025 magnetization
augmentation part 6.1453265 magnetization
Broyden mixing:
rms(total) = 0.16626E-03 rms(broyden)= 0.16576E-03
rms(prec ) = 0.19264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
8.5407 5.8764 3.2836 2.5488 2.0902 2.0902 1.3745 1.3745 1.1013 1.1013
1.2577 0.9177 0.9177 0.9891 0.9625 0.9625 0.8503 0.8503 0.8412 0.7230
0.7230 0.5869 0.5869 0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.71285193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10081065
PAW double counting = 18906.80793674 -18762.33832213
entropy T*S EENTRO = 0.04984526
eigenvalues EBANDS = -2133.20196235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46594678 eV
energy without entropy = -383.51579204 energy(sigma->0) = -383.48256186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4705143E-04 (-0.1368015E-06)
number of electron 184.0000025 magnetization
augmentation part 6.1453270 magnetization
Broyden mixing:
rms(total) = 0.12210E-03 rms(broyden)= 0.12195E-03
rms(prec ) = 0.13661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
8.6332 6.0852 3.5546 2.4293 2.4293 1.8286 1.8286 1.1409 1.1409 1.3336
1.2015 1.2015 1.0584 1.0584 0.9336 0.9336 0.8522 0.8522 0.8305 0.8305
0.7236 0.7236 0.5869 0.5869 0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.72985580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10097712
PAW double counting = 18906.62104007 -18762.15142310
entropy T*S EENTRO = 0.04984351
eigenvalues EBANDS = -2133.18517263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46599383 eV
energy without entropy = -383.51583735 energy(sigma->0) = -383.48260834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1726018E-04 (-0.8066443E-07)
number of electron 184.0000025 magnetization
augmentation part 6.1453292 magnetization
Broyden mixing:
rms(total) = 0.96548E-04 rms(broyden)= 0.96333E-04
rms(prec ) = 0.10992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6894
8.6807 6.2239 3.8383 2.4953 2.4953 2.0946 2.0946 1.1167 1.1167 1.2954
1.2954 1.3312 0.3509 0.3509 0.9681 0.9681 1.0245 1.0245 0.5869 0.5869
0.8590 0.8590 0.8543 0.8543 0.7244 0.7244 0.7999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.73446927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10103745
PAW double counting = 18906.63972609 -18762.17009876
entropy T*S EENTRO = 0.04985111
eigenvalues EBANDS = -2133.18065471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46601109 eV
energy without entropy = -383.51586220 energy(sigma->0) = -383.48262813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1525379E-04 (-0.5934236E-07)
number of electron 184.0000025 magnetization
augmentation part 6.1453316 magnetization
Broyden mixing:
rms(total) = 0.99389E-04 rms(broyden)= 0.99256E-04
rms(prec ) = 0.10616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
8.8272 6.6440 4.4365 2.6817 2.5622 1.6519 1.6519 1.5485 1.5485 1.1491
1.1491 1.2384 1.1098 1.1098 0.3509 0.3509 0.5869 0.5869 1.0119 1.0119
0.8917 0.8917 0.8716 0.8716 0.7242 0.7242 0.8009 0.7685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.74092610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10104000
PAW double counting = 18906.66808400 -18762.19843018
entropy T*S EENTRO = 0.04984341
eigenvalues EBANDS = -2133.17423447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46602634 eV
energy without entropy = -383.51586976 energy(sigma->0) = -383.48264081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4516185E-05 (-0.2413350E-07)
number of electron 184.0000025 magnetization
augmentation part 6.1453316 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13780.58689140
-Hartree energ DENC = -20137.74240343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10103114
PAW double counting = 18906.67450940 -18762.20485398
entropy T*S EENTRO = 0.04984235
eigenvalues EBANDS = -2133.17275334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46603086 eV
energy without entropy = -383.51587321 energy(sigma->0) = -383.48264498
--------------------------------------------------------------------------------------------------------
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 -57.5903 2 -57.3840 3 -57.9840 4 -57.6452 5 -57.6192
6 -58.0345 7 -93.0582 8 -93.5127 9 -93.0383 10 -92.7745
11 -92.7806 12 -93.2353 13 -93.5657 14 -93.1640 15 -92.8277
16 -92.8123 17 -79.3577 18 -79.6966 19 -80.4669 20 -80.2651
21 -79.5147 22 -79.8016 23 -80.4805 24 -80.2541 25 -71.9704
26 -72.2304 27 -72.2643 28 -71.9569 29 -72.1593 30 -72.3406
31 -41.7234 32 -41.6340 33 -43.3790 34 -41.2067 35 -41.1569
36 -41.2674 37 -41.7884 38 -41.8162 39 -41.7494 40 -44.7549
41 -44.6192 42 -39.8315 43 -39.8110 44 -39.7510 45 -39.7987
46 -39.7147 47 -39.8266 48 -42.9532 49 -42.8834 50 -42.8424
51 -43.1084 52 -41.7667 53 -41.6761 54 -43.5792 55 -41.3959
56 -41.3405 57 -41.4782 58 -41.7953 59 -41.8372 60 -41.7791
61 -44.7809 62 -44.7412 63 -39.8939 64 -39.8388 65 -39.8867
66 -39.8009 67 -39.7298 68 -39.7777 69 -42.8424 70 -42.9234
71 -43.1028 72 -42.9969
E-fermi : -5.1979 XC(G=0): -1.0401 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0410 2.00000
2 -25.0242 2.00000
3 -24.4759 2.00000
4 -24.4593 2.00000
5 -24.1392 2.00000
6 -24.0295 2.00000
7 -23.6324 2.00000
8 -23.5017 2.00000
9 -20.5249 2.00000
10 -20.5137 2.00000
11 -20.3340 2.00000
12 -20.3208 2.00000
13 -19.5602 2.00000
14 -19.5348 2.00000
15 -17.2834 2.00000
16 -17.2461 2.00000
17 -16.7979 2.00000
18 -16.7129 2.00000
19 -16.4162 2.00000
20 -16.2820 2.00000
21 -13.7130 2.00000
22 -13.5953 2.00000
23 -13.3662 2.00000
24 -13.2514 2.00000
25 -12.8226 2.00000
26 -12.7486 2.00000
27 -12.5382 2.00000
28 -12.5339 2.00000
29 -12.2852 2.00000
30 -12.1814 2.00000
31 -11.7100 2.00000
32 -11.6636 2.00000
33 -11.4663 2.00000
34 -11.3069 2.00000
35 -11.2653 2.00000
36 -11.2477 2.00000
37 -10.5507 2.00000
38 -10.5381 2.00000
39 -10.2380 2.00000
40 -10.2100 2.00000
41 -9.9813 2.00000
42 -9.9589 2.00000
43 -9.8370 2.00000
44 -9.8110 2.00000
45 -9.6478 2.00000
46 -9.6115 2.00000
47 -9.5697 2.00000
48 -9.5114 2.00000
49 -9.4678 2.00000
50 -9.3870 2.00000
51 -9.2662 2.00000
52 -9.1690 2.00000
53 -9.1504 2.00000
54 -9.0876 2.00000
55 -9.0728 2.00000
56 -8.9493 2.00000
57 -8.7794 2.00000
58 -8.7477 2.00000
59 -8.6362 2.00000
60 -8.6237 2.00000
61 -8.5021 2.00000
62 -8.4576 2.00000
63 -8.2333 2.00000
64 -8.1946 2.00000
65 -8.1025 2.00000
66 -8.0630 2.00000
67 -7.9335 2.00000
68 -7.9187 2.00000
69 -7.8276 2.00000
70 -7.7833 2.00000
71 -7.5469 2.00000
72 -7.4722 2.00000
73 -7.4428 2.00000
74 -7.3555 2.00000
75 -7.1812 2.00000
76 -7.0984 2.00000
77 -7.0797 2.00000
78 -7.0019 2.00000
79 -6.8871 2.00000
80 -6.8566 2.00000
81 -6.7773 2.00000
82 -6.7472 2.00000
83 -6.6982 2.00000
84 -6.5672 2.00000
85 -6.1055 2.00000
86 -6.0545 2.00000
87 -5.9599 2.00000
88 -5.9058 2.00001
89 -5.4078 2.05906
90 -5.3996 2.05201
91 -5.3586 1.98200
92 -5.3343 1.90693
93 -0.8278 -0.00000
94 -0.7901 -0.00000
95 -0.3723 -0.00000
96 -0.3487 -0.00000
97 -0.2082 -0.00000
98 -0.1096 -0.00000
99 -0.0729 -0.00000
100 -0.0518 -0.00000
101 0.1374 0.00000
102 0.2389 0.00000
103 0.2834 0.00000
104 0.3259 0.00000
105 0.3711 0.00000
106 0.4076 0.00000
107 0.5059 0.00000
108 0.5245 0.00000
109 0.5398 0.00000
110 0.5955 0.00000
111 0.6283 0.00000
112 0.6543 0.00000
113 0.6761 0.00000
114 0.6902 0.00000
115 0.7475 0.00000
116 0.7584 0.00000
117 0.8014 0.00000
118 0.8073 0.00000
119 0.8292 0.00000
120 0.8353 0.00000
121 0.8994 0.00000
122 0.9175 0.00000
123 0.9239 0.00000
124 1.0333 0.00000
125 1.0439 0.00000
126 1.0800 0.00000
127 1.0896 0.00000
128 1.1125 0.00000
129 1.1388 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.317 0.002 -0.003 8.447 -0.003 0.005
0.003 0.004 0.002 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.003 0.004 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.277 -3.087 0.094 0.194 -0.039 0.014 0.030 -0.006
-3.087 1.337 -0.070 -0.155 0.034 -0.008 -0.017 0.004
0.094 -0.070 1.592 -0.002 -0.005 0.138 -0.003 0.006
0.194 -0.155 -0.002 1.589 0.003 -0.003 0.131 -0.002
-0.039 0.034 -0.005 0.003 1.604 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 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5054.03106 3568.82289 5157.72039 604.77792 -442.24777 1347.56626
Hartree 7057.79396 5690.87953 7389.06941 506.39299 -371.51457 1309.34980
E(xc) -723.79542 -723.95131 -723.82877 0.26347 -0.31268 -0.10692
Local -14106.02867-11246.05684-14514.29396 -1104.59605 791.77545 -2658.88800
n-local -65.33580 -62.94044 -64.43984 0.13531 -0.18331 -1.74304
augment 11.10382 10.08633 10.06983 -0.24390 1.47810 -0.01711
Kinetic 2747.61966 2739.05755 2721.98654 -6.60558 21.26627 4.10709
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8486445 -11.3395387 -10.9536581 0.1241586 0.2614743 0.2680906
in kB -2.1092922 -2.0186613 -1.9499670 0.0221027 0.0465476 0.0477254
external PRESSURE = -2.0259735 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
-----------------------------------------------------------------------------------------------
0.905E+02 -.335E+02 -.107E+03 -.894E+02 0.322E+02 0.104E+03 -.898E+00 0.120E+01 0.328E+01 -.120E-03 -.156E-04 -.702E-04
0.524E+02 0.182E+03 0.254E+02 -.520E+02 -.179E+03 -.251E+02 -.425E+00 -.320E+01 -.305E+00 -.742E-04 -.410E-04 -.129E-03
0.151E+03 0.112E+03 0.247E+02 -.149E+03 -.110E+03 -.244E+02 -.171E+01 -.247E+01 -.253E+00 -.161E-04 0.387E-04 -.103E-05
-.120E+03 -.288E+02 -.105E+03 0.118E+03 0.289E+02 0.102E+03 0.279E+01 -.105E+00 0.257E+01 0.107E-04 -.144E-03 -.144E-04
0.848E+02 -.519E+02 -.858E+02 -.818E+02 0.513E+02 0.847E+02 -.295E+01 0.615E+00 0.110E+01 0.352E-03 -.208E-03 0.124E-03
0.570E+02 -.146E+03 -.607E+02 -.547E+02 0.144E+03 0.593E+02 -.231E+01 0.167E+01 0.128E+01 0.112E-03 -.160E-03 0.610E-04
0.785E+02 0.516E+02 -.525E+01 -.807E+02 -.536E+02 0.353E+01 0.241E+01 0.198E+01 0.168E+01 -.311E-03 -.719E-04 -.389E-03
0.112E+03 0.228E+02 -.184E+02 -.112E+03 -.256E+02 0.203E+02 0.235E+00 0.270E+01 -.185E+01 -.439E-04 -.161E-04 -.340E-05
-.300E+02 -.161E+03 0.254E+02 0.317E+02 0.163E+03 -.267E+02 -.176E+01 -.293E+01 0.131E+01 0.492E-04 0.249E-03 -.156E-03
-.609E+02 0.939E+02 0.738E+02 0.623E+02 -.951E+02 -.746E+02 -.151E+01 0.131E+01 0.845E+00 0.159E-03 -.442E-03 -.950E-04
0.813E+01 0.160E+03 -.746E+02 -.851E+01 -.162E+03 0.757E+02 0.314E+00 0.235E+01 -.114E+01 0.127E-03 -.353E-03 -.539E-04
-.193E+02 -.477E+02 -.477E+02 0.181E+02 0.505E+02 0.480E+02 0.131E+01 -.287E+01 -.391E+00 0.105E-03 -.112E-03 -.179E-04
-.309E+02 -.861E+02 -.547E+02 0.292E+02 0.857E+02 0.575E+02 0.172E+01 0.546E+00 -.274E+01 0.543E-04 -.130E-03 0.395E-04
-.200E+03 0.100E+03 0.485E+02 0.202E+03 -.103E+03 -.502E+02 -.197E+01 0.228E+01 0.164E+01 -.220E-03 -.439E-03 0.308E-03
0.588E+02 0.944E+02 0.848E+02 -.607E+02 -.948E+02 -.867E+02 0.203E+01 0.472E+00 0.178E+01 0.293E-03 0.160E-03 0.374E-03
0.825E+02 0.108E+03 -.975E+02 -.837E+02 -.108E+03 0.993E+02 0.122E+01 0.204E+00 -.162E+01 0.822E-03 0.147E-03 0.408E-03
-.915E+02 -.568E+02 0.262E+03 0.126E+03 0.514E+02 -.273E+03 -.347E+02 0.555E+01 0.110E+02 -.706E-04 -.104E-03 -.107E-03
0.627E+02 -.514E+02 -.964E+02 -.688E+02 0.472E+02 0.113E+03 0.604E+01 0.434E+01 -.164E+02 -.282E-03 0.695E-04 -.458E-03
0.599E+02 -.109E+03 0.245E+03 -.262E+02 0.992E+02 -.245E+03 -.338E+02 0.102E+02 -.444E+00 -.401E-04 -.135E-03 0.520E-04
0.227E+03 -.229E+03 -.579E+02 -.211E+03 0.263E+03 0.520E+02 -.163E+02 -.332E+02 0.608E+01 -.299E-05 -.856E-04 0.537E-04
-.199E+02 0.268E+02 0.285E+03 0.558E+01 -.562E+02 -.303E+03 0.142E+02 0.293E+02 0.181E+02 0.290E-03 -.272E-03 0.130E-03
-.198E+03 0.445E+02 -.864E+02 0.204E+03 -.422E+02 0.101E+03 -.685E+01 -.231E+01 -.150E+02 -.915E-04 -.743E-03 0.163E-03
-.917E+02 -.108E+03 0.250E+03 0.853E+02 0.735E+02 -.256E+03 0.616E+01 0.342E+02 0.581E+01 0.105E-03 -.240E-03 0.961E-04
-.299E+03 -.177E+03 -.281E+02 0.325E+03 0.164E+03 0.309E+01 -.253E+02 0.121E+02 0.250E+02 -.103E-03 -.313E-03 -.379E-04
-.177E+02 0.439E+02 -.896E+01 0.177E+02 -.450E+02 0.968E+01 -.638E-01 0.109E+01 -.666E+00 -.133E-03 -.223E-03 -.162E-03
0.905E+02 0.433E+02 -.200E+03 -.891E+02 -.592E+02 0.203E+03 -.112E+01 0.160E+02 -.356E+01 0.532E-05 0.453E-04 0.771E-04
-.134E+02 -.118E+03 0.597E+02 0.121E-02 0.118E+03 -.646E+02 0.138E+02 0.483E+00 0.411E+01 0.576E-03 -.223E-04 0.877E-04
-.297E+02 0.121E+03 0.149E+01 0.288E+02 -.121E+03 -.135E+01 0.937E+00 0.376E+00 -.206E+00 0.281E-03 0.101E-04 0.703E-03
-.579E+02 0.770E+02 -.208E+03 0.441E+02 -.824E+02 0.215E+03 0.138E+02 0.571E+01 -.687E+01 -.331E-03 -.173E-03 -.656E-04
-.680E+02 0.179E+03 0.974E+02 0.544E+02 -.179E+03 -.102E+03 0.134E+02 0.427E+00 0.531E+01 0.830E-05 0.414E-03 0.347E-03
0.425E+02 0.276E+02 -.720E+02 -.442E+02 -.303E+02 0.762E+02 0.165E+01 0.272E+01 -.420E+01 -.356E-04 0.686E-05 -.978E-05
0.659E+01 -.742E+02 -.420E+02 -.545E+01 0.790E+02 0.437E+02 -.120E+01 -.485E+01 -.172E+01 -.390E-04 -.680E-05 -.842E-05
0.416E+02 -.509E+02 0.766E+02 -.473E+02 0.544E+02 -.804E+02 0.585E+01 -.371E+01 0.387E+01 0.561E-04 -.536E-04 0.289E-04
0.254E+02 0.636E+02 -.495E+02 -.262E+02 -.659E+02 0.544E+02 0.729E+00 0.239E+01 -.480E+01 -.188E-04 -.177E-04 -.371E-04
-.374E+02 0.605E+02 0.330E+02 0.421E+02 -.624E+02 -.350E+02 -.465E+01 0.197E+01 0.193E+01 -.292E-04 -.195E-04 -.232E-04
0.487E+02 0.580E+02 0.409E+02 -.527E+02 -.598E+02 -.443E+02 0.390E+01 0.168E+01 0.329E+01 0.661E-05 -.219E-05 -.780E-05
0.708E+02 0.135E+02 0.470E+02 -.747E+02 -.129E+02 -.506E+02 0.386E+01 -.627E+00 0.367E+01 -.114E-04 0.542E-05 -.516E-05
0.559E+02 0.399E+02 -.477E+02 -.582E+02 -.417E+02 0.522E+02 0.230E+01 0.172E+01 -.451E+01 -.125E-04 0.818E-05 0.840E-05
0.244E+01 0.681E+02 0.274E+02 0.751E+00 -.721E+02 -.291E+02 -.321E+01 0.398E+01 0.174E+01 -.674E-05 0.881E-05 -.293E-05
0.637E+02 -.625E+02 0.909E+02 -.682E+02 0.667E+02 -.963E+02 0.457E+01 -.418E+01 0.541E+01 -.277E-05 -.207E-04 0.435E-05
0.112E+03 0.478E+00 -.426E+02 -.119E+03 -.222E+01 0.454E+02 0.722E+01 0.185E+01 -.306E+01 -.572E-05 -.815E-05 0.139E-04
-.140E+02 -.350E+02 0.480E+02 0.152E+02 0.360E+02 -.512E+02 -.105E+01 -.912E+00 0.292E+01 -.276E-04 0.262E-04 -.594E-04
0.686E+01 -.626E+02 -.270E+02 -.699E+01 0.653E+02 0.291E+02 0.833E-01 -.249E+01 -.195E+01 -.186E-04 0.628E-04 0.792E-06
-.168E+02 0.416E+02 -.814E+01 0.184E+02 -.440E+02 0.984E+01 -.148E+01 0.223E+01 -.159E+01 0.106E-03 -.112E-03 0.369E-04
-.875E+01 0.225E+02 0.553E+02 0.885E+01 -.232E+02 -.584E+02 -.845E-01 0.742E+00 0.302E+01 0.359E-04 -.716E-04 -.892E-04
0.244E+02 0.596E+02 -.110E+01 -.264E+02 -.616E+02 -.209E+00 0.195E+01 0.204E+01 0.127E+01 -.591E-05 -.830E-04 -.379E-04
-.185E+02 0.435E+02 -.306E+02 0.210E+02 -.450E+02 0.319E+02 -.247E+01 0.148E+01 -.122E+01 0.729E-04 -.777E-04 0.237E-04
0.851E+02 -.192E+02 -.251E+02 -.921E+02 0.215E+02 0.239E+02 0.679E+01 -.229E+01 0.118E+01 -.150E-03 0.466E-04 0.521E-05
-.183E+02 -.446E+02 -.772E+02 0.215E+02 0.488E+02 0.817E+02 -.321E+01 -.430E+01 -.460E+01 0.713E-04 0.925E-04 0.126E-03
-.442E+02 -.389E+02 0.669E+02 0.485E+02 0.410E+02 -.715E+02 -.459E+01 -.217E+01 0.483E+01 0.231E-03 0.807E-04 -.176E-03
-.658E+01 -.555E+02 -.593E+02 0.793E+01 0.592E+02 0.663E+02 -.134E+01 -.350E+01 -.646E+01 0.114E-03 0.123E-03 0.232E-03
-.201E+02 -.994E+01 -.855E+02 0.196E+02 0.101E+02 0.908E+02 0.467E+00 -.655E-01 -.525E+01 0.869E-06 -.335E-04 -.301E-05
-.928E+02 0.155E+02 -.753E+01 0.977E+02 -.173E+02 0.662E+01 -.492E+01 0.171E+01 0.887E+00 -.244E-04 -.312E-04 -.139E-05
-.330E+02 -.629E+02 0.750E+02 0.360E+02 0.699E+02 -.780E+02 -.289E+01 -.693E+01 0.304E+01 0.857E-05 -.913E-04 0.324E-04
0.172E+02 -.417E+01 -.797E+02 -.173E+02 0.325E+01 0.849E+02 0.187E+00 0.894E+00 -.529E+01 0.685E-04 -.589E-04 0.250E-04
0.459E+02 0.256E+02 0.720E+01 -.492E+02 -.293E+02 -.954E+01 0.327E+01 0.365E+01 0.231E+01 0.127E-03 -.470E-04 0.627E-04
0.425E+02 -.630E+02 -.849E+01 -.447E+02 0.678E+02 0.761E+01 0.222E+01 -.478E+01 0.844E+00 0.743E-04 -.218E-04 0.359E-04
0.119E+02 -.811E+02 0.141E+02 -.121E+02 0.859E+02 -.162E+02 0.187E+00 -.492E+01 0.212E+01 0.201E-04 -.309E-04 0.133E-04
0.463E+01 -.347E+02 -.731E+02 -.434E+01 0.352E+02 0.782E+02 -.246E+00 -.542E+00 -.527E+01 0.189E-04 -.298E-04 0.261E-04
0.626E+02 -.137E+02 -.648E+00 -.674E+02 0.114E+02 -.390E+00 0.476E+01 0.229E+01 0.102E+01 0.372E-04 -.250E-04 0.180E-04
-.300E+02 -.896E+02 0.863E+02 0.315E+02 0.960E+02 -.913E+02 -.156E+01 -.640E+01 0.499E+01 0.170E-04 -.203E-04 -.143E-04
-.377E+02 -.881E+02 -.738E+02 0.381E+02 0.941E+02 0.799E+02 -.478E+00 -.590E+01 -.597E+01 -.121E-04 -.458E-04 0.264E-05
-.451E+02 0.149E+02 0.508E+02 0.458E+02 -.151E+02 -.537E+02 -.694E+00 0.165E+00 0.297E+01 -.306E-04 -.352E-04 0.865E-04
-.698E+02 0.258E+02 -.192E+02 0.721E+02 -.266E+02 0.208E+02 -.240E+01 0.859E+00 -.168E+01 -.125E-03 -.336E-04 0.372E-04
0.385E+02 0.420E+02 -.394E+00 -.412E+02 -.434E+02 0.142E+01 0.267E+01 0.133E+01 -.967E+00 0.989E-04 0.406E-04 0.486E-04
0.807E+01 0.317E+00 0.514E+02 -.860E+01 0.148E+01 -.538E+02 0.536E+00 -.176E+01 0.250E+01 0.681E-04 -.195E-04 0.865E-04
0.396E+02 -.296E+01 -.262E+02 -.419E+02 0.485E+01 0.264E+02 0.233E+01 -.195E+01 -.227E+00 0.238E-03 -.904E-04 0.540E-04
0.187E+02 0.564E+02 -.243E+02 -.196E+02 -.592E+02 0.246E+02 0.103E+01 0.285E+01 -.380E+00 0.155E-03 0.155E-03 0.864E-05
-.268E+02 -.581E+02 -.528E+02 0.280E+02 0.646E+02 0.542E+02 -.129E+01 -.678E+01 -.143E+01 -.925E-04 -.452E-03 -.128E-03
-.755E+02 0.558E+02 -.446E+02 0.814E+02 -.599E+02 0.461E+02 -.578E+01 0.403E+01 -.149E+01 -.376E-03 0.243E-03 -.143E-03
-.688E+02 0.117E+02 0.659E+02 0.741E+02 -.101E+02 -.710E+02 -.516E+01 -.151E+01 0.497E+01 -.377E-04 0.432E-04 0.915E-04
-.329E+02 0.836E+02 -.314E+02 0.347E+02 -.888E+02 0.353E+02 -.180E+01 0.543E+01 -.409E+01 -.129E-04 0.118E-03 0.165E-04
-----------------------------------------------------------------------------------------------
0.453E+02 -.634E+02 -.321E+02 0.171E-12 -.284E-13 0.000E+00 -.453E+02 0.633E+02 0.321E+02 0.206E-02 -.379E-02 0.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07902 10.59219 4.57237 0.155738 -0.101624 0.020367
7.62803 7.96979 3.85906 -0.024686 -0.057712 0.010411
3.72062 9.16189 3.10467 -0.006324 -0.005596 -0.001399
19.73034 12.75298 7.60398 0.025637 -0.003820 0.037133
16.82532 11.57307 7.64324 0.031758 0.013211 -0.036604
18.22935 15.48815 7.59683 -0.066277 -0.002084 -0.051761
7.68644 9.83155 3.95140 0.163495 -0.048345 -0.036056
4.67943 10.74627 3.36198 0.060002 -0.075011 0.091981
10.44594 10.83039 5.09494 -0.066237 -0.290252 0.064681
13.12397 9.53059 5.11849 -0.105022 0.127330 0.024877
10.87904 8.48467 6.96220 -0.065737 0.062111 -0.022107
18.54841 11.46337 6.90320 0.094592 -0.060161 -0.041169
19.66063 14.47806 6.92032 -0.012189 0.120750 -0.012958
19.46752 8.41389 6.85222 0.011817 0.023453 -0.018517
17.50316 6.39138 5.78236 0.066642 0.085186 -0.124022
17.35228 7.27820 8.69795 -0.018368 -0.052785 0.216680
8.04968 10.45864 2.46673 -0.050280 0.133625 -0.129292
8.91677 10.21935 4.98985 -0.101201 0.096001 0.023861
5.40535 11.25012 1.94092 -0.137114 0.161547 -0.134342
3.63529 11.95889 3.81098 -0.483903 0.056300 0.122536
18.49231 11.61821 5.25296 -0.132796 -0.107937 0.140443
19.17706 9.97994 7.27736 -0.105062 -0.035086 -0.049676
19.61598 14.23653 5.25992 -0.184803 0.059007 0.057647
21.06394 15.34198 7.15384 0.123724 -0.094812 -0.067340
11.49586 9.58515 5.73485 -0.081447 -0.088543 0.054275
9.97991 9.22219 8.24113 0.268315 0.122721 0.167965
13.79147 11.11707 5.22418 0.312698 0.030654 -0.761611
18.09679 7.37481 7.10996 0.036930 0.011906 -0.061251
18.39760 7.66160 10.01690 -0.067760 0.285815 -0.044054
18.54140 5.13608 5.20777 -0.103196 -0.283041 0.349738
5.72563 10.01912 5.44586 0.003130 0.046540 0.066539
6.32701 11.61034 4.92299 -0.056016 -0.025912 0.020121
7.30865 10.91473 2.00794 0.107824 -0.148638 0.145003
7.47099 7.49551 4.83648 -0.040773 0.026096 0.113572
8.57603 7.57600 3.46437 0.021490 0.042815 -0.064809
6.82274 7.63812 3.18994 -0.045554 -0.055710 -0.075436
2.92837 9.30149 2.35210 0.007855 -0.032806 0.014654
3.24892 8.82093 4.04024 -0.001056 -0.007014 -0.023586
4.38273 8.35639 2.75314 -0.020712 -0.009500 -0.006314
4.84387 11.73891 1.31430 0.086912 -0.060674 0.048111
2.76570 11.70488 4.17782 0.367033 0.100672 -0.172512
10.93890 11.23953 3.76549 0.104398 0.063677 -0.219372
10.39761 11.99376 6.00662 -0.045586 0.177860 0.144236
13.82383 8.46860 5.88559 0.100465 -0.116478 0.110975
13.17302 9.18709 3.67158 0.020541 0.012651 -0.107149
9.93865 7.50751 6.34874 -0.011608 -0.042033 -0.034750
12.06275 7.79210 7.54381 -0.013135 0.023655 0.026635
9.03659 9.55316 8.06844 -0.155496 -0.011208 -0.085469
10.44649 9.85557 8.89401 -0.030185 -0.128203 -0.098242
14.47228 11.42773 4.52220 -0.241995 -0.157821 0.164121
13.97939 11.57864 6.09749 0.011071 0.149891 0.531249
19.62342 12.77764 8.70110 -0.019939 0.046872 0.030494
20.75775 12.39799 7.40763 -0.014745 -0.080048 -0.023779
18.84671 12.46342 4.91092 0.065944 0.063110 0.018476
16.80061 11.39328 8.72941 0.099118 -0.023281 -0.033289
16.16426 10.83174 7.17020 0.022121 -0.057484 -0.026759
16.37891 12.56315 7.46554 0.030368 0.057934 -0.030159
18.20183 16.49893 7.15772 0.008102 -0.036348 0.026533
18.29764 15.59680 8.69458 0.046383 -0.014596 -0.118769
17.26074 15.00980 7.38442 0.009396 -0.002857 -0.015385
19.79774 15.00451 4.69293 0.005941 -0.051285 0.045163
21.09034 16.01322 7.84759 -0.025636 0.090736 0.129766
19.80373 8.30951 5.39518 0.012535 0.021862 0.070190
20.64386 7.99100 7.67665 -0.090129 0.025931 -0.054532
16.24656 5.76328 6.26792 -0.052507 -0.031718 0.057420
17.25934 7.24099 4.58232 0.003420 0.035183 0.027478
16.21343 8.24540 8.80466 0.054934 -0.053361 -0.017665
16.86117 5.87306 8.86921 0.034818 0.097315 -0.019115
18.59469 8.64629 10.21222 -0.046973 -0.219032 -0.025515
19.21986 7.09808 10.21366 0.037803 -0.055345 -0.008462
19.26445 5.34723 4.53244 0.171134 0.040397 -0.148644
18.81421 4.35363 5.80913 -0.059639 0.215344 -0.171460
-----------------------------------------------------------------------------------
total drift: 0.001206 -0.018711 -0.010170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4660308608 eV
energy without entropy= -383.5158732106 energy(sigma->0) = -383.48264498
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.673 1.508 0.017 2.198
3 0.672 1.505 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.672 1.501 0.017 2.190
6 0.671 1.500 0.017 2.188
7 0.667 0.959 0.334 1.960
8 0.673 0.964 0.322 1.960
9 0.679 0.968 0.268 1.915
10 0.679 0.990 0.241 1.910
11 0.679 0.980 0.233 1.893
12 0.664 0.952 0.329 1.945
13 0.672 0.958 0.318 1.948
14 0.672 0.960 0.271 1.903
15 0.679 0.982 0.236 1.897
16 0.679 0.976 0.235 1.890
17 1.243 2.950 0.010 4.203
18 1.235 2.971 0.005 4.211
19 1.242 2.951 0.010 4.204
20 1.245 2.942 0.010 4.197
21 1.243 2.949 0.010 4.202
22 1.235 2.972 0.005 4.211
23 1.242 2.949 0.010 4.201
24 1.244 2.948 0.010 4.203
25 0.974 2.194 0.006 3.174
26 0.965 2.230 0.014 3.209
27 0.964 2.239 0.014 3.216
28 0.975 2.195 0.006 3.175
29 0.963 2.233 0.014 3.210
30 0.963 2.234 0.014 3.211
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.152 0.006 0.000 0.158
42 0.153 0.001 0.000 0.154
43 0.154 0.001 0.000 0.154
44 0.153 0.001 0.000 0.153
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.158 0.004 0.000 0.162
51 0.164 0.004 0.000 0.169
52 0.160 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 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.160 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.152
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.162 0.004 0.000 0.166
71 0.162 0.004 0.000 0.167
72 0.159 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 693.836
User time (sec): 621.306
System time (sec): 72.530
Elapsed time (sec): 696.798
Maximum memory used (kb): 1307260.
Average memory used (kb): N/A
Minor page faults: 380398
Major page faults: 0
Voluntary context switches: 12551