./iterations/neb0_image08_iter12_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 00:45:20
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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.477- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.546 0.584 0.483- 56 1.09 57 1.09 55 1.10 12 1.85
6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.454 0.472 0.368- 45 1.48 44 1.50 25 1.73 27 1.74
11 0.381 0.421 0.494- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.601 0.577 0.430- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.287 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.281- 41 0.97 8 1.67
21 0.597 0.585 0.320- 54 0.98 12 1.66
22 0.620 0.501 0.454- 14 1.64 12 1.64
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.412- 10 1.73 9 1.75 11 1.75
26 0.351 0.459 0.580- 48 1.02 49 1.02 11 1.72
27 0.473 0.554 0.370- 50 1.01 51 1.01 10 1.74
28 0.585 0.371 0.444- 14 1.73 15 1.75 16 1.76
29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.73
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.352- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.110 0.583 0.307- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.479 0.422 0.423- 10 1.50
45 0.458 0.456 0.273- 10 1.48
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.568- 26 1.02
49 0.367 0.489 0.623- 26 1.02
50 0.499 0.568 0.331- 27 1.01
51 0.478 0.576 0.430- 27 1.01
52 0.635 0.641 0.550- 4 1.10
53 0.674 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.98
55 0.544 0.573 0.555- 5 1.10
56 0.527 0.544 0.452- 5 1.09
57 0.529 0.631 0.469- 5 1.09
58 0.589 0.828 0.448- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.419 0.329- 14 1.50
64 0.669 0.403 0.481- 14 1.49
65 0.524 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.652- 29 1.02
70 0.622 0.358 0.651- 29 1.02
71 0.625 0.271 0.274- 30 1.02
72 0.610 0.222 0.359- 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)
0.220879340 0.525815450 0.335412990
0.272847120 0.395638970 0.286559700
0.142638640 0.454591420 0.236669860
0.639739660 0.640236880 0.477199530
0.545782240 0.584099160 0.482832590
0.589392400 0.777098280 0.477125170
0.274824740 0.488832150 0.293609770
0.174197760 0.534297290 0.254401350
0.366276230 0.538044590 0.369543840
0.454076470 0.472083860 0.368484950
0.380527030 0.420956420 0.494400620
0.601145880 0.576621380 0.430009380
0.637008930 0.726646390 0.432394250
0.630125880 0.423467590 0.425833740
0.565346830 0.321993900 0.355416970
0.560102380 0.368038210 0.550280620
0.287399160 0.521928790 0.195804230
0.314761900 0.509182420 0.364524300
0.198695800 0.560208000 0.160150750
0.138835800 0.595381130 0.281326620
0.597130090 0.584588180 0.320388130
0.619586960 0.501269810 0.453513560
0.632678080 0.715846090 0.321916710
0.684589170 0.768055500 0.448064820
0.400550050 0.474898280 0.411669640
0.351458120 0.458722820 0.579624790
0.472975960 0.554497730 0.369660660
0.584790060 0.371362670 0.443828720
0.595373710 0.386768670 0.637067980
0.600259870 0.259310840 0.317874520
0.209265140 0.497196720 0.393889540
0.228720610 0.576653700 0.359583720
0.261873890 0.542033230 0.165035450
0.267686410 0.372666990 0.352398660
0.304560060 0.376610070 0.259799780
0.246067630 0.378546530 0.241865320
0.116124070 0.460782470 0.186609330
0.127100820 0.436841920 0.298859700
0.165042470 0.414789300 0.213049390
0.180175260 0.583237050 0.116905730
0.110448210 0.583066030 0.307416550
0.382617730 0.558001310 0.279816890
0.365154690 0.596827610 0.430674230
0.479459810 0.421917900 0.422551720
0.457588030 0.455600550 0.272722500
0.349192880 0.371803510 0.453794060
0.420105610 0.386708830 0.533230260
0.319906610 0.475197380 0.568496620
0.367492500 0.489096510 0.623454470
0.498970550 0.567702380 0.330865350
0.478062790 0.575992670 0.429744020
0.635169310 0.641495100 0.550151630
0.673609360 0.621355540 0.464817920
0.609751750 0.626666490 0.298039540
0.543790600 0.572791870 0.554544570
0.526961130 0.543901110 0.451997920
0.529233130 0.631456900 0.468502470
0.588622000 0.827546020 0.447734200
0.591433310 0.782632520 0.550065890
0.557312360 0.752977570 0.461951050
0.640677310 0.753271890 0.283988150
0.684930250 0.803075450 0.492694330
0.641676160 0.418535760 0.329011490
0.669333460 0.403254310 0.480567980
0.523510430 0.290198110 0.388263400
0.557083360 0.365001680 0.275945500
0.523033950 0.417461380 0.557092340
0.542919480 0.298598570 0.562158110
0.601921350 0.435393570 0.652341190
0.622424530 0.357689730 0.650517400
0.624876610 0.270547150 0.273825830
0.609795990 0.221696710 0.359243180
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)
0.22087934 0.52581545 0.33541299
0.27284712 0.39563897 0.28655970
0.14263864 0.45459142 0.23666986
0.63973966 0.64023688 0.47719953
0.54578224 0.58409916 0.48283259
0.58939240 0.77709828 0.47712517
0.27482474 0.48883215 0.29360977
0.17419776 0.53429729 0.25440135
0.36627623 0.53804459 0.36954384
0.45407647 0.47208386 0.36848495
0.38052703 0.42095642 0.49440062
0.60114588 0.57662138 0.43000938
0.63700893 0.72664639 0.43239425
0.63012588 0.42346759 0.42583374
0.56534683 0.32199390 0.35541697
0.56010238 0.36803821 0.55028062
0.28739916 0.52192879 0.19580423
0.31476190 0.50918242 0.36452430
0.19869580 0.56020800 0.16015075
0.13883580 0.59538113 0.28132662
0.59713009 0.58458818 0.32038813
0.61958696 0.50126981 0.45351356
0.63267808 0.71584609 0.32191671
0.68458917 0.76805550 0.44806482
0.40055005 0.47489828 0.41166964
0.35145812 0.45872282 0.57962479
0.47297596 0.55449773 0.36966066
0.58479006 0.37136267 0.44382872
0.59537371 0.38676867 0.63706798
0.60025987 0.25931084 0.31787452
0.20926514 0.49719672 0.39388954
0.22872061 0.57665370 0.35958372
0.26187389 0.54203323 0.16503545
0.26768641 0.37266699 0.35239866
0.30456006 0.37661007 0.25979978
0.24606763 0.37854653 0.24186532
0.11612407 0.46078247 0.18660933
0.12710082 0.43684192 0.29885970
0.16504247 0.41478930 0.21304939
0.18017526 0.58323705 0.11690573
0.11044821 0.58306603 0.30741655
0.38261773 0.55800131 0.27981689
0.36515469 0.59682761 0.43067423
0.47945981 0.42191790 0.42255172
0.45758803 0.45560055 0.27272250
0.34919288 0.37180351 0.45379406
0.42010561 0.38670883 0.53323026
0.31990661 0.47519738 0.56849662
0.36749250 0.48909651 0.62345447
0.49897055 0.56770238 0.33086535
0.47806279 0.57599267 0.42974402
0.63516931 0.64149510 0.55015163
0.67360936 0.62135554 0.46481792
0.60975175 0.62666649 0.29803954
0.54379060 0.57279187 0.55454457
0.52696113 0.54390111 0.45199792
0.52923313 0.63145690 0.46850247
0.58862200 0.82754602 0.44773420
0.59143331 0.78263252 0.55006589
0.55731236 0.75297757 0.46195105
0.64067731 0.75327189 0.28398815
0.68493025 0.80307545 0.49269433
0.64167616 0.41853576 0.32901149
0.66933346 0.40325431 0.48056798
0.52351043 0.29019811 0.38826340
0.55708336 0.36500168 0.27594550
0.52303395 0.41746138 0.55709234
0.54291948 0.29859857 0.56215811
0.60192135 0.43539357 0.65234119
0.62242453 0.35768973 0.65051740
0.62487661 0.27054715 0.27382583
0.60979599 0.22169671 0.35924318
position of ions in cartesian coordinates (Angst):
6.62638020 10.51630900 5.03119485
8.18541360 7.91277940 4.29839550
4.27915920 9.09182840 3.55004790
19.19218980 12.80473760 7.15799295
16.37346720 11.68198320 7.24248885
17.68177200 15.54196560 7.15687755
8.24474220 9.77664300 4.40414655
5.22593280 10.68594580 3.81602025
10.98828690 10.76089180 5.54315760
13.62229410 9.44167720 5.52727425
11.41581090 8.41912840 7.41600930
18.03437640 11.53242760 6.45014070
19.11026790 14.53292780 6.48591375
18.90377640 8.46935180 6.38750610
16.96040490 6.43987800 5.33125455
16.80307140 7.36076420 8.25420930
8.62197480 10.43857580 2.93706345
9.44285700 10.18364840 5.46786450
5.96087400 11.20416000 2.40226125
4.16507400 11.90762260 4.21989930
17.91390270 11.69176360 4.80582195
18.58760880 10.02539620 6.80270340
18.98034240 14.31692180 4.82875065
20.53767510 15.36111000 6.72097230
12.01650150 9.49796560 6.17504460
10.54374360 9.17445640 8.69437185
14.18927880 11.08995460 5.54490990
17.54370180 7.42725340 6.65743080
17.86121130 7.73537340 9.55601970
18.00779610 5.18621680 4.76811780
6.27795420 9.94393440 5.90834310
6.86161830 11.53307400 5.39375580
7.85621670 10.84066460 2.47553175
8.03059230 7.45333980 5.28597990
9.13680180 7.53220140 3.89699670
7.38202890 7.57093060 3.62797980
3.48372210 9.21564940 2.79913995
3.81302460 8.73683840 4.48289550
4.95127410 8.29578600 3.19574085
5.40525780 11.66474100 1.75358595
3.31344630 11.66132060 4.61124825
11.47853190 11.16002620 4.19725335
10.95464070 11.93655220 6.46011345
14.38379430 8.43835800 6.33827580
13.72764090 9.11201100 4.09083750
10.47578640 7.43607020 6.80691090
12.60316830 7.73417660 7.99845390
9.59719830 9.50394760 8.52744930
11.02477500 9.78193020 9.35181705
14.96911650 11.35404760 4.96298025
14.34188370 11.51985340 6.44616030
19.05507930 12.82990200 8.25227445
20.20828080 12.42711080 6.97226880
18.29255250 12.53332980 4.47059310
16.31371800 11.45583740 8.31816855
15.80883390 10.87802220 6.77996880
15.87699390 12.62913800 7.02753705
17.65866000 16.55092040 6.71601300
17.74299930 15.65265040 8.25098835
16.71937080 15.05955140 6.92926575
19.22031930 15.06543780 4.25982225
20.54790750 16.06150900 7.39041495
19.25028480 8.37071520 4.93517235
20.08000380 8.06508620 7.20851970
15.70531290 5.80396220 5.82395100
16.71250080 7.30003360 4.13918250
15.69101850 8.34922760 8.35638510
16.28758440 5.97197140 8.43237165
18.05764050 8.70787140 9.78511785
18.67273590 7.15379460 9.75776100
18.74629830 5.41094300 4.10738745
18.29387970 4.43393420 5.38864770
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2387
Maximum index for augmentation-charges 1429 (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) : 0.1453775E+04 (-0.4426362E+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 = 15348.44583081
-Hartree energ DENC = -20860.14501943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74863490
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04585404
eigenvalues EBANDS = -1105.07891185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.77463258 eV
energy without entropy = 1453.82048662 energy(sigma->0) = 1453.78991726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222971E+04 (-0.1147717E+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 = 15348.44583081
-Hartree energ DENC = -20860.14501943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74863490
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06270417
eigenvalues EBANDS = -2328.15858219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.80352046 eV
energy without entropy = 230.74081629 energy(sigma->0) = 230.78261907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5910965E+03 (-0.5876677E+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 = 15348.44583081
-Hartree energ DENC = -20860.14501943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74863490
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03348819
eigenvalues EBANDS = -2919.22585668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.29297001 eV
energy without entropy = -360.32645820 energy(sigma->0) = -360.30413274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7245386E+02 (-0.7216148E+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 = 15348.44583081
-Hartree energ DENC = -20860.14501943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74863490
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03736183
eigenvalues EBANDS = -2991.68358964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.74682933 eV
energy without entropy = -432.78419117 energy(sigma->0) = -432.75928328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1640313E+01 (-0.1637491E+01)
number of electron 183.9999991 magnetization
augmentation part 8.2863343 magnetization
Broyden mixing:
rms(total) = 0.42714E+01 rms(broyden)= 0.42689E+01
rms(prec ) = 0.44309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -20860.14501943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.74863490
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03778424
eigenvalues EBANDS = -2993.32432550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.38714279 eV
energy without entropy = -434.42492703 energy(sigma->0) = -434.39973753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4589366E+02 (-0.1472876E+02)
number of electron 183.9999993 magnetization
augmentation part 6.3952504 magnetization
Broyden mixing:
rms(total) = 0.20870E+01 rms(broyden)= 0.20863E+01
rms(prec ) = 0.21253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21288.46411596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.96395483
PAW double counting = 10150.29311981 -10004.81151053
entropy T*S EENTRO = 0.04612675
eigenvalues EBANDS = -2539.20859824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.49348692 eV
energy without entropy = -388.53961368 energy(sigma->0) = -388.50886251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472818E+01 (-0.1330055E+01)
number of electron 183.9999993 magnetization
augmentation part 6.1046958 magnetization
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21432.45988361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.15536943
PAW double counting = 15102.37702995 -14957.63432547
entropy T*S EENTRO = 0.03466934
eigenvalues EBANDS = -2399.18106484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.02066880 eV
energy without entropy = -385.05533814 energy(sigma->0) = -385.03222524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1428088E+01 (-0.2667637E+00)
number of electron 183.9999992 magnetization
augmentation part 6.2003634 magnetization
Broyden mixing:
rms(total) = 0.43395E+00 rms(broyden)= 0.43388E+00
rms(prec ) = 0.45272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2595 1.0742 1.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21506.99954046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.11493899
PAW double counting = 17353.28831244 -17208.76446007
entropy T*S EENTRO = 0.02733196
eigenvalues EBANDS = -2326.94670046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59258118 eV
energy without entropy = -383.61991314 energy(sigma->0) = -383.60169183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5517986E+00 (-0.1017167E+00)
number of electron 183.9999993 magnetization
augmentation part 6.1719434 magnetization
Broyden mixing:
rms(total) = 0.12254E+00 rms(broyden)= 0.12242E+00
rms(prec ) = 0.14174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
2.2823 1.1461 0.9611 0.9611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21589.58380014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21954569
PAW double counting = 19034.95109174 -18890.73678542
entropy T*S EENTRO = 0.02238953
eigenvalues EBANDS = -2247.60076035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04078254 eV
energy without entropy = -383.06317207 energy(sigma->0) = -383.04824572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8027780E-01 (-0.1985871E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1646686 magnetization
Broyden mixing:
rms(total) = 0.81634E-01 rms(broyden)= 0.81497E-01
rms(prec ) = 0.98514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.2482 1.3663 1.0280 1.0280 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21609.05237823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71650099
PAW double counting = 19106.72372239 -18962.47883591
entropy T*S EENTRO = 0.04490269
eigenvalues EBANDS = -2228.60195308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96050474 eV
energy without entropy = -383.00540743 energy(sigma->0) = -382.97547230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2637737E-01 (-0.5891149E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1585039 magnetization
Broyden mixing:
rms(total) = 0.69509E-01 rms(broyden)= 0.69366E-01
rms(prec ) = 0.84796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.2785 1.1401 1.1401 1.2780 0.9854 0.4946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21623.24670046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99494018
PAW double counting = 19112.93568848 -18968.64634666
entropy T*S EENTRO = 0.04400924
eigenvalues EBANDS = -2214.70325457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93412737 eV
energy without entropy = -382.97813661 energy(sigma->0) = -382.94879712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1189043E-01 (-0.5191561E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1593798 magnetization
Broyden mixing:
rms(total) = 0.56197E-01 rms(broyden)= 0.56039E-01
rms(prec ) = 0.69991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
2.2784 2.2784 1.1318 1.1318 0.8866 0.8866 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21634.06939809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18291467
PAW double counting = 19120.63245662 -18976.31547676
entropy T*S EENTRO = 0.04627256
eigenvalues EBANDS = -2204.08654234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92223694 eV
energy without entropy = -382.96850950 energy(sigma->0) = -382.93766113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2317834E-01 (-0.1866021E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1583752 magnetization
Broyden mixing:
rms(total) = 0.36183E-01 rms(broyden)= 0.36169E-01
rms(prec ) = 0.46369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
2.5768 2.5768 1.0813 1.0813 0.9183 0.8315 0.8315 0.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21655.90006582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52202611
PAW double counting = 19097.34112631 -18952.96332896
entropy T*S EENTRO = 0.05029546
eigenvalues EBANDS = -2182.63664812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89905861 eV
energy without entropy = -382.94935407 energy(sigma->0) = -382.91582376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2629661E-02 (-0.1825845E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1541820 magnetization
Broyden mixing:
rms(total) = 0.25919E-01 rms(broyden)= 0.25742E-01
rms(prec ) = 0.33748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
2.9754 2.5917 1.1680 1.1680 0.9487 0.9487 0.7920 0.7920 0.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21669.30017007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72127891
PAW double counting = 19082.01001201 -18937.61265435
entropy T*S EENTRO = 0.05032462
eigenvalues EBANDS = -2169.45275647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89642895 eV
energy without entropy = -382.94675357 energy(sigma->0) = -382.91320382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6398120E-02 (-0.7221532E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1536278 magnetization
Broyden mixing:
rms(total) = 0.19045E-01 rms(broyden)= 0.18978E-01
rms(prec ) = 0.24011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
3.2536 2.5428 1.3166 1.3166 1.0309 1.0309 0.8510 0.7209 0.7209 0.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21680.69387627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83243090
PAW double counting = 19061.27852385 -18916.86654175
entropy T*S EENTRO = 0.05147221
eigenvalues EBANDS = -2158.19237242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90282707 eV
energy without entropy = -382.95429928 energy(sigma->0) = -382.91998447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6796371E-02 (-0.3162641E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1527810 magnetization
Broyden mixing:
rms(total) = 0.18456E-01 rms(broyden)= 0.18400E-01
rms(prec ) = 0.22273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
3.3658 2.5478 1.4496 1.4496 1.0664 1.0664 0.9219 0.9219 0.6370 0.6370
0.4587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21686.69052981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88362743
PAW double counting = 19053.52512909 -18909.11077813
entropy T*S EENTRO = 0.05039375
eigenvalues EBANDS = -2152.25500218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90962344 eV
energy without entropy = -382.96001719 energy(sigma->0) = -382.92642136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8160580E-02 (-0.4829477E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1523101 magnetization
Broyden mixing:
rms(total) = 0.16772E-01 rms(broyden)= 0.16719E-01
rms(prec ) = 0.19995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
3.9397 2.5059 1.5237 1.5237 1.1163 1.1163 0.9168 0.9168 0.8792 0.5135
0.5135 0.4326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21691.46266160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91122677
PAW double counting = 19052.34604459 -18907.93169589
entropy T*S EENTRO = 0.05087413
eigenvalues EBANDS = -2147.51910842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91778402 eV
energy without entropy = -382.96865814 energy(sigma->0) = -382.93474206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4676726E-02 (-0.3761725E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1527435 magnetization
Broyden mixing:
rms(total) = 0.88743E-02 rms(broyden)= 0.88021E-02
rms(prec ) = 0.11062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
4.4942 2.4880 2.1220 1.2753 1.0989 1.0989 0.9444 0.9444 0.8750 0.8750
0.5943 0.4795 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21695.67757250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93865836
PAW double counting = 19048.45820308 -18904.04016634
entropy T*S EENTRO = 0.05110270
eigenvalues EBANDS = -2143.34022245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92246074 eV
energy without entropy = -382.97356345 energy(sigma->0) = -382.93949498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6589696E-02 (-0.1540109E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1526703 magnetization
Broyden mixing:
rms(total) = 0.82722E-02 rms(broyden)= 0.82487E-02
rms(prec ) = 0.99849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
4.6599 2.5300 2.0356 1.4484 1.1955 1.1955 0.8267 0.8267 0.9134 0.9134
0.7027 0.7027 0.4682 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21698.73785757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94734294
PAW double counting = 19047.82756957 -18903.40865362
entropy T*S EENTRO = 0.05062255
eigenvalues EBANDS = -2140.29561071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92905044 eV
energy without entropy = -382.97967299 energy(sigma->0) = -382.94592462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4932072E-02 (-0.9992619E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1529810 magnetization
Broyden mixing:
rms(total) = 0.71945E-02 rms(broyden)= 0.71726E-02
rms(prec ) = 0.83754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
5.9993 2.6279 2.5217 1.3487 1.3487 1.2198 1.0450 1.0450 0.8874 0.8874
0.7092 0.6282 0.6282 0.4679 0.3372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21700.05100818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94622181
PAW double counting = 19049.82361417 -18905.40441835
entropy T*S EENTRO = 0.05134620
eigenvalues EBANDS = -2138.98727457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93398251 eV
energy without entropy = -382.98532871 energy(sigma->0) = -382.95109791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6060558E-02 (-0.4409259E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1524531 magnetization
Broyden mixing:
rms(total) = 0.38623E-02 rms(broyden)= 0.38286E-02
rms(prec ) = 0.45182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
6.3596 3.0056 2.4031 1.4262 1.4262 1.3517 0.9851 0.9851 0.9929 0.9929
0.7625 0.7625 0.6108 0.6108 0.4672 0.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21702.46564170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95147243
PAW double counting = 19051.88078730 -18907.46126334
entropy T*S EENTRO = 0.05071392
eigenvalues EBANDS = -2136.58364809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94004307 eV
energy without entropy = -382.99075699 energy(sigma->0) = -382.95694771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3472795E-02 (-0.2191667E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1525191 magnetization
Broyden mixing:
rms(total) = 0.17693E-02 rms(broyden)= 0.17613E-02
rms(prec ) = 0.22641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
6.9707 3.2542 2.3692 1.9771 1.2351 1.2351 1.1943 1.1943 0.8658 0.8658
0.9191 0.7564 0.7564 0.6008 0.6008 0.4673 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21702.94999256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94513548
PAW double counting = 19053.27740382 -18908.85764956
entropy T*S EENTRO = 0.05096146
eigenvalues EBANDS = -2136.09691093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94351587 eV
energy without entropy = -382.99447733 energy(sigma->0) = -382.96050302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2319818E-02 (-0.1204371E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1525727 magnetization
Broyden mixing:
rms(total) = 0.19425E-02 rms(broyden)= 0.19402E-02
rms(prec ) = 0.22931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
7.3944 3.4922 2.1060 2.1060 1.5571 1.5571 1.1323 1.1323 1.0028 1.0028
0.8053 0.8053 0.7838 0.7838 0.6193 0.6193 0.4678 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21703.35672863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94177801
PAW double counting = 19054.49181250 -18910.07175433
entropy T*S EENTRO = 0.05100042
eigenvalues EBANDS = -2135.68948007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94583568 eV
energy without entropy = -382.99683610 energy(sigma->0) = -382.96283582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1693813E-02 (-0.6183935E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1525471 magnetization
Broyden mixing:
rms(total) = 0.16047E-02 rms(broyden)= 0.16043E-02
rms(prec ) = 0.18488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
7.9020 4.3097 2.5299 2.5299 1.6359 1.1282 1.1282 1.2044 1.1368 1.1368
0.8924 0.8924 0.9018 0.7476 0.7476 0.6200 0.6200 0.4677 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21703.50135085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93803882
PAW double counting = 19054.56833141 -18910.14826211
entropy T*S EENTRO = 0.05095997
eigenvalues EBANDS = -2135.54278314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94752950 eV
energy without entropy = -382.99848947 energy(sigma->0) = -382.96451615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1117477E-02 (-0.6805282E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1524134 magnetization
Broyden mixing:
rms(total) = 0.61615E-03 rms(broyden)= 0.60830E-03
rms(prec ) = 0.70997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
8.0104 4.5641 2.5433 2.5433 1.5244 1.5244 1.2616 1.2616 1.0227 1.0227
0.9487 0.9487 0.8715 0.8715 0.7352 0.7352 0.6198 0.6198 0.4676 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21703.59075902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93618810
PAW double counting = 19055.25166769 -18910.83176681
entropy T*S EENTRO = 0.05086659
eigenvalues EBANDS = -2135.45237992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94864697 eV
energy without entropy = -382.99951357 energy(sigma->0) = -382.96560251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2548343E-03 (-0.5684009E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1523868 magnetization
Broyden mixing:
rms(total) = 0.35841E-03 rms(broyden)= 0.35779E-03
rms(prec ) = 0.44618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6671
8.2185 5.0488 2.6068 2.6068 1.8893 1.8893 1.0853 1.0853 1.1401 1.1401
1.1187 0.9516 0.9516 0.8783 0.8783 0.7386 0.7386 0.6195 0.6195 0.4677
0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21703.61514632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93586261
PAW double counting = 19055.14581605 -18910.72601809
entropy T*S EENTRO = 0.05088625
eigenvalues EBANDS = -2135.42783871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94890181 eV
energy without entropy = -382.99978806 energy(sigma->0) = -382.96586389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2512248E-03 (-0.9268196E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1524089 magnetization
Broyden mixing:
rms(total) = 0.47434E-03 rms(broyden)= 0.47344E-03
rms(prec ) = 0.53197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
8.3468 5.3999 2.8058 2.4866 1.9816 1.9816 1.0872 1.0872 1.2075 1.2075
1.2688 0.9758 0.9758 0.8480 0.8480 0.8656 0.7562 0.7562 0.6217 0.6217
0.4677 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21703.64351119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93568772
PAW double counting = 19054.96610359 -18910.54630254
entropy T*S EENTRO = 0.05087089
eigenvalues EBANDS = -2135.39953791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94915303 eV
energy without entropy = -383.00002392 energy(sigma->0) = -382.96611000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1000968E-03 (-0.2863678E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1524168 magnetization
Broyden mixing:
rms(total) = 0.26957E-03 rms(broyden)= 0.26932E-03
rms(prec ) = 0.30562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
8.4847 5.7458 3.2447 2.7033 2.2365 1.9613 1.0868 1.0868 1.2464 1.2464
1.1664 1.1664 1.0103 1.0103 0.8578 0.8578 0.8694 0.7424 0.7424 0.6207
0.6207 0.4677 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21703.65409048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93577349
PAW double counting = 19054.92582718 -18910.50602857
entropy T*S EENTRO = 0.05087418
eigenvalues EBANDS = -2135.38914534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94925313 eV
energy without entropy = -383.00012731 energy(sigma->0) = -382.96621119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8742183E-04 (-0.3136611E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1524169 magnetization
Broyden mixing:
rms(total) = 0.15777E-03 rms(broyden)= 0.15723E-03
rms(prec ) = 0.17288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7302
8.6413 6.0188 3.6467 2.5793 2.4290 1.7675 1.7675 1.1665 1.1665 1.2738
1.0864 1.0864 0.9945 0.9945 0.8622 0.8622 0.8168 0.8168 0.7513 0.7513
0.4677 0.6211 0.6211 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21703.66924223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93584600
PAW double counting = 19054.69922949 -18910.27941791
entropy T*S EENTRO = 0.05088314
eigenvalues EBANDS = -2135.37417545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94934055 eV
energy without entropy = -383.00022369 energy(sigma->0) = -382.96630160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1739759E-04 (-0.1229234E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1524104 magnetization
Broyden mixing:
rms(total) = 0.12280E-03 rms(broyden)= 0.12250E-03
rms(prec ) = 0.13886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
8.6084 6.0927 3.6764 2.5740 2.4121 1.8094 1.8094 1.1629 1.1629 1.1685
1.0362 1.0362 0.8636 0.8636 0.9430 0.9430 0.9208 0.9208 0.8254 0.7459
0.7459 0.4677 0.6205 0.6205 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21703.67169280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93580264
PAW double counting = 19054.69030117 -18910.27048330
entropy T*S EENTRO = 0.05088331
eigenvalues EBANDS = -2135.37170537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94935795 eV
energy without entropy = -383.00024126 energy(sigma->0) = -382.96631905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1031136E-04 (-0.4978507E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1524092 magnetization
Broyden mixing:
rms(total) = 0.10777E-03 rms(broyden)= 0.10775E-03
rms(prec ) = 0.12135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7566
8.7518 6.4655 4.1771 2.4818 2.4818 1.9245 1.9245 1.3938 1.3938 1.2794
1.2794 1.0761 1.0761 1.0694 0.8981 0.8981 0.8922 0.8922 0.8848 0.8848
0.7503 0.7503 0.4677 0.6209 0.6209 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21703.67371463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93580289
PAW double counting = 19054.71403456 -18910.29420283
entropy T*S EENTRO = 0.05088332
eigenvalues EBANDS = -2135.36970798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94936826 eV
energy without entropy = -383.00025158 energy(sigma->0) = -382.96632937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1553380E-04 (-0.5534084E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1524148 magnetization
Broyden mixing:
rms(total) = 0.68433E-04 rms(broyden)= 0.68258E-04
rms(prec ) = 0.75379E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7645
8.7743 6.8247 4.3488 2.5995 2.5995 2.0826 2.0826 1.2030 1.2030 1.3256
1.2308 1.2308 1.0404 1.0404 1.1597 0.9319 0.9319 0.8864 0.8864 0.8581
0.8581 0.7495 0.7495 0.4677 0.6209 0.6209 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21703.68063095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93580479
PAW double counting = 19054.69865060 -18910.27879911
entropy T*S EENTRO = 0.05088359
eigenvalues EBANDS = -2135.36282913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94938379 eV
energy without entropy = -383.00026739 energy(sigma->0) = -382.96634499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5633652E-05 (-0.2194609E-07)
number of electron 183.9999992 magnetization
augmentation part 6.1524148 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.44583081
-Hartree energ DENC = -21703.68236925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93578967
PAW double counting = 19054.71917377 -18910.29934101
entropy T*S EENTRO = 0.05088429
eigenvalues EBANDS = -2135.36106331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94938943 eV
energy without entropy = -383.00027372 energy(sigma->0) = -382.96635086
--------------------------------------------------------------------------------------------------------
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 -57.5564 2 -57.3954 3 -57.9465 4 -57.6515 5 -57.4988
6 -58.0480 7 -93.0322 8 -93.4984 9 -93.0131 10 -92.7943
11 -92.7199 12 -93.1997 13 -93.6112 14 -93.1394 15 -92.7888
16 -92.7563 17 -79.3366 18 -79.6651 19 -80.4094 20 -80.2240
21 -79.6693 22 -79.8821 23 -80.5396 24 -80.3127 25 -71.9667
26 -72.1464 27 -72.2328 28 -71.9115 29 -72.1293 30 -72.2724
31 -41.6719 32 -41.5783 33 -43.3818 34 -41.1920 35 -41.1494
36 -41.2527 37 -41.7442 38 -41.7787 39 -41.7134 40 -44.7315
41 -44.6697 42 -39.7122 43 -39.7060 44 -39.8629 45 -39.8096
46 -39.6655 47 -39.7751 48 -42.8752 49 -42.8935 50 -43.0248
51 -43.1005 52 -41.8195 53 -41.7550 54 -43.6615 55 -41.4486
56 -41.6555 57 -41.7229 58 -41.8359 59 -41.8666 60 -41.8164
61 -44.8573 62 -44.7551 63 -39.9129 64 -39.8456 65 -39.8174
66 -39.7958 67 -39.7177 68 -39.7657 69 -42.8768 70 -42.8758
71 -43.0050 72 -43.0219
E-fermi : -5.1498 XC(G=0): -1.0182 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0965 2.00000
2 -24.9849 2.00000
3 -24.5442 2.00000
4 -24.4284 2.00000
5 -24.2764 2.00000
6 -24.0266 2.00000
7 -23.7612 2.00000
8 -23.4935 2.00000
9 -20.7069 2.00000
10 -20.4855 2.00000
11 -20.3368 2.00000
12 -20.2984 2.00000
13 -19.5921 2.00000
14 -19.5307 2.00000
15 -17.3727 2.00000
16 -17.2036 2.00000
17 -16.9348 2.00000
18 -16.6734 2.00000
19 -16.5297 2.00000
20 -16.2477 2.00000
21 -13.7728 2.00000
22 -13.5711 2.00000
23 -13.4192 2.00000
24 -13.2097 2.00000
25 -12.8373 2.00000
26 -12.7398 2.00000
27 -12.6007 2.00000
28 -12.4919 2.00000
29 -12.3083 2.00000
30 -12.1286 2.00000
31 -11.7526 2.00000
32 -11.6053 2.00000
33 -11.4178 2.00000
34 -11.3226 2.00000
35 -11.2753 2.00000
36 -11.2721 2.00000
37 -10.5977 2.00000
38 -10.5288 2.00000
39 -10.2968 2.00000
40 -10.1632 2.00000
41 -10.1157 2.00000
42 -9.9055 2.00000
43 -9.8916 2.00000
44 -9.7626 2.00000
45 -9.7283 2.00000
46 -9.6911 2.00000
47 -9.6102 2.00000
48 -9.5322 2.00000
49 -9.4572 2.00000
50 -9.4321 2.00000
51 -9.3717 2.00000
52 -9.2734 2.00000
53 -9.1654 2.00000
54 -9.0692 2.00000
55 -9.0500 2.00000
56 -8.9036 2.00000
57 -8.8691 2.00000
58 -8.6884 2.00000
59 -8.6589 2.00000
60 -8.6132 2.00000
61 -8.5099 2.00000
62 -8.4650 2.00000
63 -8.1981 2.00000
64 -8.1657 2.00000
65 -8.1499 2.00000
66 -8.0402 2.00000
67 -7.9104 2.00000
68 -7.8982 2.00000
69 -7.8547 2.00000
70 -7.7658 2.00000
71 -7.5514 2.00000
72 -7.4930 2.00000
73 -7.4568 2.00000
74 -7.3363 2.00000
75 -7.2381 2.00000
76 -7.1326 2.00000
77 -7.0389 2.00000
78 -7.0000 2.00000
79 -6.9243 2.00000
80 -6.8541 2.00000
81 -6.8230 2.00000
82 -6.7339 2.00000
83 -6.6946 2.00000
84 -6.5247 2.00000
85 -6.1682 2.00000
86 -6.0491 2.00000
87 -5.9055 2.00000
88 -5.8497 2.00001
89 -5.3686 2.06464
90 -5.3517 2.05213
91 -5.3184 2.00051
92 -5.2799 1.88271
93 -0.8411 -0.00000
94 -0.7454 -0.00000
95 -0.3983 -0.00000
96 -0.2676 -0.00000
97 -0.1808 -0.00000
98 -0.1127 -0.00000
99 -0.0288 -0.00000
100 0.0229 -0.00000
101 0.1683 -0.00000
102 0.2496 0.00000
103 0.2724 0.00000
104 0.3443 0.00000
105 0.3868 0.00000
106 0.4213 0.00000
107 0.5241 0.00000
108 0.5665 0.00000
109 0.5922 0.00000
110 0.6253 0.00000
111 0.6791 0.00000
112 0.6813 0.00000
113 0.7045 0.00000
114 0.7227 0.00000
115 0.7628 0.00000
116 0.8036 0.00000
117 0.8136 0.00000
118 0.8364 0.00000
119 0.8558 0.00000
120 0.8830 0.00000
121 0.9125 0.00000
122 0.9345 0.00000
123 0.9763 0.00000
124 1.0654 0.00000
125 1.0794 0.00000
126 1.0915 0.00000
127 1.1162 0.00000
128 1.1406 0.00000
129 1.1494 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.100 0.202 -0.039 0.015 0.031 -0.006
-3.066 1.326 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4843.92241 4651.48291 5853.02776 724.70976 -473.08160 1227.37374
Hartree 6788.50002 6787.02456 8128.15804 628.04606 -401.52509 1178.70085
E(xc) -724.33781 -724.83754 -724.62543 0.27012 -0.30618 0.04823
Local -13621.18047-13427.82312-15951.35716 -1346.57066 852.80275 -2408.72949
n-local -65.65092 -62.73957 -64.18150 -0.94273 -0.23832 -2.04199
augment 10.85569 10.16311 10.05208 -0.30106 1.44261 -0.00203
Kinetic 2749.82349 2744.08952 2727.57853 -3.97984 21.67029 6.72785
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3048338 -9.8773884 -8.5849332 1.2316620 0.7644628 2.0771621
in kB -0.9443649 -1.7583697 -1.5282873 0.2192601 0.1360894 0.3697758
external PRESSURE = -1.4103406 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.118E+01 0.137E+01 0.329E+01 0.448E-04 -.225E-04 0.729E-04
0.635E+02 0.184E+03 0.284E+02 -.632E+02 -.181E+03 -.281E+02 -.312E+00 -.304E+01 -.271E+00 0.744E-04 -.271E-04 0.478E-04
0.159E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.251E+00 0.432E-04 0.160E-04 0.244E-04
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0.441E+02 -.814E+02 -.115E+03 -.407E+02 0.811E+02 0.115E+03 -.304E+01 -.527E-01 0.120E+01 -.229E-03 0.314E-04 -.932E-04
0.493E+02 -.155E+03 -.629E+02 -.471E+02 0.154E+03 0.616E+02 -.218E+01 0.163E+01 0.123E+01 -.376E-04 -.123E-03 0.526E-04
0.908E+02 0.553E+02 -.509E+00 -.929E+02 -.571E+02 -.105E+01 0.213E+01 0.178E+01 0.157E+01 0.527E-04 -.561E-06 -.682E-06
0.122E+03 0.231E+02 -.215E+02 -.122E+03 -.260E+02 0.231E+02 0.157E+00 0.286E+01 -.165E+01 0.597E-04 -.597E-04 0.196E-04
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-.472E+02 -.938E+02 -.551E+02 0.452E+02 0.935E+02 0.578E+02 0.198E+01 0.438E+00 -.264E+01 -.137E-03 -.655E-04 0.577E-04
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0.442E+02 0.110E+03 0.933E+02 -.460E+02 -.110E+03 -.949E+02 0.178E+01 0.392E+00 0.159E+01 -.320E-03 0.289E-03 0.701E-04
0.610E+02 0.120E+03 -.106E+03 -.624E+02 -.120E+03 0.108E+03 0.143E+01 0.650E-01 -.205E+01 -.244E-03 0.310E-04 -.224E-03
-.761E+02 -.651E+02 0.263E+03 0.112E+03 0.625E+02 -.274E+03 -.360E+02 0.263E+01 0.104E+02 0.143E-03 -.326E-04 0.311E-04
0.893E+02 -.560E+02 -.104E+03 -.961E+02 0.532E+02 0.121E+03 0.680E+01 0.283E+01 -.177E+02 0.239E-03 -.453E-04 0.146E-03
0.720E+02 -.112E+03 0.243E+03 -.382E+02 0.103E+03 -.242E+03 -.338E+02 0.864E+01 -.172E+01 0.695E-04 -.851E-04 0.999E-05
0.241E+03 -.228E+03 -.518E+02 -.225E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.861E+01 0.477E-04 -.863E-04 0.117E-03
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-.316E+03 -.175E+03 -.272E+02 0.343E+03 0.161E+03 0.391E+01 -.264E+02 0.139E+02 0.233E+02 -.150E-03 -.116E-03 0.745E-04
0.140E+02 0.531E+02 -.122E+02 -.144E+02 -.543E+02 0.132E+02 0.422E+00 0.113E+01 -.115E+01 0.126E-03 0.188E-03 0.621E-04
0.106E+03 0.421E+02 -.208E+03 -.105E+03 -.574E+02 0.212E+03 -.101E+01 0.152E+02 -.327E+01 -.286E-04 0.395E-04 -.245E-05
0.563E+02 -.123E+03 0.923E+02 -.726E+02 0.124E+03 -.993E+02 0.155E+02 -.143E+01 0.693E+01 -.380E-03 0.593E-04 -.116E-03
-.566E+02 0.139E+03 0.126E+01 0.555E+02 -.139E+03 -.821E+00 0.113E+01 0.746E+00 -.418E+00 -.184E-03 0.256E-03 -.390E-04
-.799E+02 0.834E+02 -.217E+03 0.667E+02 -.887E+02 0.223E+03 0.133E+02 0.531E+01 -.575E+01 0.531E-04 0.110E-03 -.413E-04
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0.454E+02 0.278E+02 -.719E+02 -.470E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.101E-04 0.202E-05 0.181E-04
0.106E+02 -.738E+02 -.428E+02 -.949E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.105E-04 -.126E-04 0.190E-04
0.468E+02 -.463E+02 0.777E+02 -.530E+02 0.497E+02 -.817E+02 0.614E+01 -.335E+01 0.395E+01 0.399E-04 -.211E-04 0.183E-04
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-.345E+02 0.603E+02 0.342E+02 0.392E+02 -.622E+02 -.361E+02 -.466E+01 0.190E+01 0.197E+01 0.223E-04 -.769E-05 0.145E-04
0.507E+02 0.584E+02 0.413E+02 -.546E+02 -.601E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.973E-05 -.891E-05 0.135E-05
0.729E+02 0.143E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 0.155E-04 0.118E-05 0.631E-05
0.578E+02 0.406E+02 -.475E+02 -.600E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.126E-04 0.108E-04 0.583E-05
0.412E+01 0.677E+02 0.278E+02 -.870E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.686E-05 0.101E-04 0.455E-05
0.655E+02 -.601E+02 0.934E+02 -.701E+02 0.641E+02 -.991E+02 0.458E+01 -.400E+01 0.566E+01 0.211E-04 -.209E-04 0.616E-05
0.114E+03 0.209E+00 -.450E+02 -.122E+03 -.208E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.266E-04 -.200E-04 0.363E-04
-.850E+01 -.347E+02 0.499E+02 0.953E+01 0.355E+02 -.528E+02 -.104E+01 -.881E+00 0.287E+01 0.376E-04 -.536E-05 0.425E-04
0.114E+02 -.633E+02 -.279E+02 -.114E+02 0.657E+02 0.298E+02 0.653E-01 -.245E+01 -.190E+01 0.314E-04 -.306E-04 0.545E-05
-.611E+01 0.401E+02 -.957E+01 0.765E+01 -.421E+02 0.112E+02 -.154E+01 0.204E+01 -.165E+01 -.755E-04 0.659E-04 -.296E-04
-.281E+01 0.236E+02 0.596E+02 0.296E+01 -.246E+02 -.629E+02 -.239E+00 0.665E+00 0.309E+01 -.221E-04 0.540E-04 0.542E-04
0.285E+02 0.606E+02 -.212E+01 -.304E+02 -.627E+02 0.872E+00 0.194E+01 0.205E+01 0.126E+01 0.831E-05 0.293E-04 0.173E-04
-.133E+02 0.449E+02 -.339E+02 0.158E+02 -.463E+02 0.351E+02 -.247E+01 0.146E+01 -.123E+01 -.543E-04 0.448E-04 -.277E-04
0.880E+02 -.191E+02 -.268E+02 -.948E+02 0.214E+02 0.256E+02 0.677E+01 -.225E+01 0.115E+01 0.160E-03 -.454E-04 0.261E-04
-.171E+02 -.433E+02 -.801E+02 0.205E+02 0.475E+02 0.849E+02 -.341E+01 -.422E+01 -.474E+01 -.864E-04 -.843E-04 -.123E-03
-.379E+02 -.361E+02 0.693E+02 0.439E+02 0.381E+02 -.742E+02 -.569E+01 -.204E+01 0.437E+01 -.962E-04 -.140E-04 0.371E-04
0.133E+02 -.554E+02 -.607E+02 -.126E+02 0.588E+02 0.675E+02 -.108E+01 -.324E+01 -.660E+01 -.479E-04 -.345E-04 -.658E-04
-.228E+02 -.116E+02 -.866E+02 0.222E+02 0.116E+02 0.918E+02 0.620E+00 -.821E-01 -.524E+01 -.178E-04 0.159E-04 -.840E-05
-.965E+02 0.157E+02 -.769E+01 0.102E+03 -.175E+02 0.685E+01 -.493E+01 0.187E+01 0.859E+00 -.252E-04 0.118E-04 -.217E-05
-.391E+02 -.635E+02 0.766E+02 0.421E+02 0.702E+02 -.796E+02 -.303E+01 -.680E+01 0.293E+01 -.449E-04 -.544E-04 0.619E-05
0.115E+02 -.593E+01 -.856E+02 -.116E+02 0.502E+01 0.908E+02 0.379E+00 0.118E+01 -.520E+01 -.439E-04 0.294E-04 -.182E-04
0.257E+02 0.272E+02 -.236E+01 -.285E+02 -.317E+02 -.154E-02 0.291E+01 0.425E+01 0.237E+01 -.864E-04 0.334E-04 -.402E-04
0.377E+02 -.717E+02 -.110E+02 -.403E+02 0.768E+02 0.994E+01 0.247E+01 -.478E+01 0.105E+01 -.461E-04 -.232E-04 -.139E-04
0.103E+02 -.829E+02 0.141E+02 -.104E+02 0.878E+02 -.162E+02 0.172E+00 -.493E+01 0.213E+01 -.917E-05 -.669E-04 0.249E-04
0.313E+01 -.367E+02 -.737E+02 -.290E+01 0.373E+02 0.791E+02 -.227E+00 -.560E+00 -.533E+01 -.124E-04 -.268E-04 -.105E-04
0.610E+02 -.171E+02 -.200E+00 -.658E+02 0.148E+02 -.904E+00 0.475E+01 0.232E+01 0.110E+01 0.163E-04 -.126E-04 0.153E-04
-.367E+02 -.897E+02 0.872E+02 0.387E+02 0.960E+02 -.923E+02 -.204E+01 -.628E+01 0.504E+01 -.493E-05 0.309E-05 -.335E-04
-.385E+02 -.908E+02 -.711E+02 0.388E+02 0.968E+02 0.768E+02 -.337E+00 -.605E+01 -.569E+01 -.180E-04 0.139E-04 0.531E-04
-.492E+02 0.156E+02 0.521E+02 0.499E+02 -.158E+02 -.551E+02 -.723E+00 0.156E+00 0.298E+01 0.259E-04 0.430E-04 -.280E-04
-.738E+02 0.261E+02 -.192E+02 0.763E+02 -.269E+02 0.209E+02 -.244E+01 0.839E+00 -.171E+01 0.496E-04 0.155E-04 -.125E-04
0.354E+02 0.475E+02 0.141E+01 -.381E+02 -.489E+02 -.426E+00 0.263E+01 0.133E+01 -.984E+00 -.992E-04 0.119E-04 0.888E-05
0.467E+01 0.344E+01 0.550E+02 -.521E+01 -.167E+01 -.574E+02 0.544E+00 -.178E+01 0.248E+01 -.589E-04 0.689E-04 -.258E-04
0.309E+02 -.516E-01 -.323E+02 -.332E+02 0.207E+01 0.325E+02 0.232E+01 -.201E+01 -.211E+00 -.860E-04 0.493E-04 -.354E-04
0.159E+02 0.599E+02 -.260E+02 -.170E+02 -.628E+02 0.264E+02 0.110E+01 0.286E+01 -.399E+00 -.524E-04 -.277E-04 -.177E-04
-.310E+02 -.572E+02 -.568E+02 0.323E+02 0.640E+02 0.585E+02 -.131E+01 -.683E+01 -.169E+01 0.202E-04 0.154E-03 0.307E-04
-.778E+02 0.579E+02 -.459E+02 0.834E+02 -.620E+02 0.474E+02 -.564E+01 0.411E+01 -.150E+01 0.116E-03 -.665E-04 0.224E-04
-.719E+02 0.123E+02 0.653E+02 0.771E+02 -.107E+02 -.702E+02 -.517E+01 -.157E+01 0.478E+01 0.147E-03 0.528E-04 -.114E-03
-.365E+02 0.842E+02 -.329E+02 0.384E+02 -.897E+02 0.372E+02 -.195E+01 0.539E+01 -.435E+01 0.563E-04 -.131E-03 0.116E-03
-----------------------------------------------------------------------------------------------
0.360E+02 -.565E+02 -.320E+02 0.711E-13 -.171E-12 -.284E-13 -.360E+02 0.564E+02 0.320E+02 -.128E-02 0.135E-02 0.160E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.62638 10.51631 5.03119 -0.000941 -0.000677 0.003028
8.18541 7.91278 4.29840 -0.005789 -0.001213 0.000395
4.27916 9.09183 3.55005 -0.002944 0.001639 -0.000291
19.19219 12.80474 7.15799 0.247166 0.082801 0.001103
16.37347 11.68198 7.24249 0.322609 -0.362443 0.583143
17.68177 15.54197 7.15688 0.009534 -0.005445 -0.006904
8.24474 9.77664 4.40415 0.001214 0.001071 0.007554
5.22593 10.68595 3.81602 0.009933 -0.002410 0.006335
10.98829 10.76089 5.54316 -0.082705 0.036380 -0.015504
13.62229 9.44168 5.52727 0.035799 0.448931 -0.079252
11.41581 8.41913 7.41601 -0.088764 -0.087884 0.061336
18.03438 11.53243 6.45014 0.089179 0.046360 0.208048
19.11027 14.53293 6.48591 0.031491 0.072299 -0.014572
18.90378 8.46935 6.38751 0.028713 -0.125084 -0.037908
16.96040 6.43988 5.33125 -0.031440 0.012043 -0.028919
16.80307 7.36076 8.25421 0.033750 -0.034206 0.036613
8.62197 10.43858 2.93706 -0.006067 -0.010199 -0.015463
9.44286 10.18365 5.46786 -0.020557 0.019567 0.000564
5.96087 11.20416 2.40226 -0.002160 0.014652 -0.005623
4.16507 11.90762 4.21990 -0.008313 -0.001136 0.009226
17.91390 11.69176 4.80582 -0.033667 0.020049 0.056006
18.58761 10.02540 6.80270 0.054259 0.082746 0.001203
18.98034 14.31692 4.82875 0.012907 -0.014632 -0.001791
20.53768 15.36111 6.72097 0.004913 0.013949 -0.013290
12.01650 9.49797 6.17504 -0.002010 -0.043343 -0.090813
10.54374 9.17446 8.69437 0.019046 -0.043118 -0.006295
14.18928 11.08995 5.54491 -0.854405 -0.504287 -0.153947
17.54370 7.42725 6.65743 0.006547 0.018767 0.023285
17.86121 7.73537 9.55602 0.100617 0.029223 0.061283
18.00780 5.18622 4.76812 -0.068620 0.037100 0.009163
6.27795 9.94393 5.90834 -0.000039 0.003191 -0.004073
6.86162 11.53307 5.39376 0.002130 -0.002662 -0.005112
7.85622 10.84066 2.47553 0.002149 -0.001231 -0.002771
8.03059 7.45334 5.28598 -0.003498 -0.006827 0.004523
9.13680 7.53220 3.89700 0.002312 -0.005420 -0.000468
7.38203 7.57093 3.62798 0.000136 0.002423 0.000869
3.48372 9.21565 2.79914 -0.000732 0.002949 -0.000540
3.81302 8.73684 4.48290 -0.000178 0.005494 -0.003461
4.95127 8.29579 3.19574 -0.002540 -0.005304 -0.000820
5.40526 11.66474 1.75359 -0.000679 -0.001281 0.004690
3.31345 11.66132 4.61125 0.002090 -0.008243 0.001633
11.47853 11.16003 4.19725 -0.012851 -0.009967 -0.027191
10.95464 11.93655 6.46011 0.008602 0.006061 0.009649
14.38379 8.43836 6.33828 0.001635 0.066029 -0.051865
13.72764 9.11201 4.09084 -0.084266 -0.264055 -0.250516
10.47579 7.43607 6.80691 -0.017062 -0.027235 0.015515
12.60317 7.73418 7.99845 0.011952 -0.000873 0.002931
9.59720 9.50395 8.52745 -0.053933 0.019723 -0.003134
11.02477 9.78193 9.35182 0.010302 0.037285 0.043527
14.96912 11.35405 4.96298 0.301115 0.059126 -0.568880
14.34188 11.51985 6.44616 -0.470010 0.201568 0.158634
19.05508 12.82990 8.25227 0.015831 -0.012653 -0.008814
20.20828 12.42711 6.97227 0.221133 0.064972 0.019396
18.29255 12.53333 4.47059 -0.040378 -0.008323 -0.005090
16.31372 11.45584 8.31817 0.324636 0.265917 0.051844
15.80883 10.87802 6.77997 0.036234 -0.255070 0.007247
15.87699 12.62914 7.02754 -0.064224 0.266705 0.030826
17.65866 16.55092 6.71601 0.006113 -0.012564 0.000715
17.74300 15.65265 8.25099 0.001857 0.001568 -0.000173
16.71937 15.05955 6.92927 -0.003420 0.001520 -0.000358
19.22032 15.06544 4.25982 -0.002099 -0.002080 -0.005569
20.54791 16.06151 7.39041 0.000792 0.014321 0.004177
19.25028 8.37072 4.93517 -0.002046 0.001623 0.013740
20.08000 8.06509 7.20852 0.013476 -0.006791 0.009872
15.70531 5.80396 5.82395 0.003098 -0.009734 -0.000598
16.71250 7.30003 4.13918 0.000798 -0.006958 0.000750
15.69102 8.34923 8.35639 0.010238 0.002408 0.027576
16.28758 5.97197 8.43237 -0.000465 0.003596 -0.012551
18.05764 8.70787 9.78512 -0.023547 -0.060779 -0.022055
18.67274 7.15379 9.75776 -0.053607 0.030553 -0.015170
18.74630 5.41094 4.10739 0.038097 0.000928 -0.035750
18.29388 4.43393 5.38865 0.021552 -0.051411 0.019130
-----------------------------------------------------------------------------------
total drift: 0.054018 -0.033826 0.024886
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9493894283 eV
energy without entropy= -383.0002737163 energy(sigma->0) = -382.96635086
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.504 0.013 2.190
5 0.677 1.531 0.018 2.226
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.906
10 0.681 0.990 0.237 1.909
11 0.680 0.985 0.238 1.903
12 0.667 0.975 0.346 1.988
13 0.672 0.960 0.318 1.950
14 0.674 0.968 0.276 1.917
15 0.679 0.981 0.237 1.897
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.981 0.005 4.219
23 1.241 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.203 0.006 3.183
26 0.963 2.238 0.014 3.215
27 0.975 2.233 0.015 3.223
28 0.975 2.196 0.006 3.177
29 0.961 2.240 0.014 3.215
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.163 0.004 0.000 0.168
51 0.164 0.004 0.000 0.169
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.162
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.165 0.003 0.000 0.168
57 0.164 0.002 0.000 0.167
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.14 55.85 3.05 92.04
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 732.829
User time (sec): 662.228
System time (sec): 70.601
Elapsed time (sec): 735.788
Maximum memory used (kb): 1304872.
Average memory used (kb): N/A
Minor page faults: 381374
Major page faults: 0
Voluntary context switches: 12820