iterations/neb0_image08_iter20_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 02:24:02
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 0.336- 31 1.10 32 1.11 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 0.641 0.641 0.477- 53 1.10 52 1.10 12 1.85 13 1.85
5 0.547 0.585 0.486- 56 1.09 57 1.09 55 1.10 12 1.87
6 0.589 0.777 0.477- 60 1.10 59 1.10 58 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 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.454 0.473 0.367- 44 1.50 45 1.50 27 1.72 25 1.75
11 0.381 0.420 0.495- 46 1.48 47 1.49 26 1.73 25 1.74
12 0.602 0.577 0.430- 22 1.65 21 1.65 4 1.85 5 1.87
13 0.637 0.727 0.432- 24 1.67 23 1.67 4 1.85 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.565 0.322 0.355- 66 1.48 65 1.49 30 1.73 28 1.75
16 0.560 0.368 0.550- 68 1.49 67 1.50 29 1.71 28 1.77
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 7 1.65 9 1.65
19 0.199 0.560 0.161- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.597 0.585 0.321- 54 0.98 12 1.65
22 0.620 0.501 0.453- 14 1.64 12 1.65
23 0.632 0.716 0.321- 61 0.97 13 1.67
24 0.684 0.768 0.448- 62 0.97 13 1.67
25 0.400 0.474 0.412- 11 1.74 9 1.75 10 1.75
26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.73
27 0.470 0.555 0.365- 50 1.02 51 1.02 10 1.72
28 0.584 0.371 0.443- 14 1.74 15 1.75 16 1.77
29 0.595 0.387 0.637- 70 1.01 69 1.01 16 1.71
30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73
31 0.210 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.11
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.353- 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 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.48
43 0.365 0.597 0.431- 9 1.49
44 0.480 0.423 0.422- 10 1.50
45 0.458 0.454 0.271- 10 1.50
46 0.349 0.372 0.454- 11 1.48
47 0.420 0.387 0.534- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.624- 26 1.02
50 0.498 0.567 0.330- 27 1.02
51 0.474 0.577 0.426- 27 1.02
52 0.635 0.641 0.549- 4 1.10
53 0.674 0.622 0.464- 4 1.10
54 0.609 0.626 0.298- 21 0.98
55 0.545 0.574 0.558- 5 1.10
56 0.530 0.542 0.455- 5 1.09
57 0.530 0.631 0.469- 5 1.09
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.640 0.753 0.284- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.641 0.419 0.329- 14 1.49
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.48
67 0.523 0.418 0.557- 16 1.50
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.652- 29 1.01
70 0.622 0.358 0.650- 29 1.01
71 0.625 0.271 0.273- 30 1.02
72 0.610 0.221 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)
0.221162620 0.525757410 0.335823740
0.273115050 0.395572230 0.287024690
0.142907140 0.454543060 0.237093460
0.640625000 0.640970240 0.476864450
0.546898580 0.584544550 0.486447680
0.589144940 0.777093830 0.476665080
0.275092630 0.488815590 0.294101420
0.174505980 0.534223120 0.254860770
0.366369580 0.538286810 0.369719770
0.454023700 0.472647540 0.367478460
0.380647840 0.420383720 0.494948070
0.602372840 0.577317710 0.430275660
0.636834370 0.726959290 0.431748480
0.630006540 0.423311690 0.425300370
0.564938690 0.322296470 0.354947630
0.559975110 0.367962540 0.550409290
0.287630500 0.521757110 0.196140410
0.314893560 0.509222450 0.364966700
0.198978590 0.560267460 0.160586430
0.139094210 0.595282540 0.281848590
0.596529560 0.584954670 0.321294060
0.619657170 0.501107310 0.452992790
0.632491050 0.715834220 0.321473370
0.684375050 0.768261780 0.447527320
0.400004640 0.474322300 0.412258210
0.351662900 0.458605380 0.580346770
0.470109430 0.555094510 0.364863720
0.584472410 0.371285350 0.443192390
0.595331190 0.386848580 0.636615570
0.599866280 0.259306110 0.317292100
0.209532390 0.497151660 0.394313430
0.229016000 0.576617720 0.359983010
0.262155050 0.541981240 0.165431270
0.267944590 0.372567350 0.352847320
0.304829940 0.376512320 0.260261740
0.246332060 0.378513690 0.242311470
0.116393330 0.460762800 0.187044730
0.127364390 0.436828230 0.299294900
0.165294110 0.414716780 0.213495690
0.180421160 0.583202270 0.117355120
0.110715310 0.582942600 0.307896960
0.382779330 0.557888430 0.280164400
0.365465410 0.596755900 0.431168680
0.479643630 0.422776090 0.422167360
0.457565930 0.453691630 0.270673040
0.349434270 0.371666690 0.454365090
0.420387640 0.386700480 0.533608380
0.320017940 0.475226000 0.568897800
0.367779400 0.489212580 0.624159710
0.497935080 0.566762080 0.329514650
0.473507890 0.576661240 0.426039430
0.634967840 0.641457270 0.549441710
0.674274430 0.621846670 0.464499390
0.609207830 0.626403240 0.297802990
0.545149430 0.574237900 0.558433200
0.530492540 0.542071880 0.454857570
0.529792150 0.631038630 0.469280480
0.588368040 0.827562540 0.447269380
0.591164620 0.782697320 0.549602680
0.557045810 0.753065210 0.461516890
0.640390450 0.753279640 0.283510380
0.684666810 0.803221840 0.492277360
0.641386270 0.418594910 0.328644630
0.669106670 0.403314380 0.480202150
0.523282400 0.290236340 0.387859220
0.556830130 0.364974400 0.275708160
0.522809710 0.417557470 0.557159050
0.542637880 0.298612230 0.561694490
0.601582190 0.435181320 0.651838030
0.622051660 0.357863980 0.650070220
0.624683650 0.270621010 0.273170760
0.609555400 0.221491410 0.358867740
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)
0.22116262 0.52575741 0.33582374
0.27311505 0.39557223 0.28702469
0.14290714 0.45454306 0.23709346
0.64062500 0.64097024 0.47686445
0.54689858 0.58454455 0.48644768
0.58914494 0.77709383 0.47666508
0.27509263 0.48881559 0.29410142
0.17450598 0.53422312 0.25486077
0.36636958 0.53828681 0.36971977
0.45402370 0.47264754 0.36747846
0.38064784 0.42038372 0.49494807
0.60237284 0.57731771 0.43027566
0.63683437 0.72695929 0.43174848
0.63000654 0.42331169 0.42530037
0.56493869 0.32229647 0.35494763
0.55997511 0.36796254 0.55040929
0.28763050 0.52175711 0.19614041
0.31489356 0.50922245 0.36496670
0.19897859 0.56026746 0.16058643
0.13909421 0.59528254 0.28184859
0.59652956 0.58495467 0.32129406
0.61965717 0.50110731 0.45299279
0.63249105 0.71583422 0.32147337
0.68437505 0.76826178 0.44752732
0.40000464 0.47432230 0.41225821
0.35166290 0.45860538 0.58034677
0.47010943 0.55509451 0.36486372
0.58447241 0.37128535 0.44319239
0.59533119 0.38684858 0.63661557
0.59986628 0.25930611 0.31729210
0.20953239 0.49715166 0.39431343
0.22901600 0.57661772 0.35998301
0.26215505 0.54198124 0.16543127
0.26794459 0.37256735 0.35284732
0.30482994 0.37651232 0.26026174
0.24633206 0.37851369 0.24231147
0.11639333 0.46076280 0.18704473
0.12736439 0.43682823 0.29929490
0.16529411 0.41471678 0.21349569
0.18042116 0.58320227 0.11735512
0.11071531 0.58294260 0.30789696
0.38277933 0.55788843 0.28016440
0.36546541 0.59675590 0.43116868
0.47964363 0.42277609 0.42216736
0.45756593 0.45369163 0.27067304
0.34943427 0.37166669 0.45436509
0.42038764 0.38670048 0.53360838
0.32001794 0.47522600 0.56889780
0.36777940 0.48921258 0.62415971
0.49793508 0.56676208 0.32951465
0.47350789 0.57666124 0.42603943
0.63496784 0.64145727 0.54944171
0.67427443 0.62184667 0.46449939
0.60920783 0.62640324 0.29780299
0.54514943 0.57423790 0.55843320
0.53049254 0.54207188 0.45485757
0.52979215 0.63103863 0.46928048
0.58836804 0.82756254 0.44726938
0.59116462 0.78269732 0.54960268
0.55704581 0.75306521 0.46151689
0.64039045 0.75327964 0.28351038
0.68466681 0.80322184 0.49227736
0.64138627 0.41859491 0.32864463
0.66910667 0.40331438 0.48020215
0.52328240 0.29023634 0.38785922
0.55683013 0.36497440 0.27570816
0.52280971 0.41755747 0.55715905
0.54263788 0.29861223 0.56169449
0.60158219 0.43518132 0.65183803
0.62205166 0.35786398 0.65007022
0.62468365 0.27062101 0.27317076
0.60955540 0.22149141 0.35886774
position of ions in cartesian coordinates (Angst):
6.63487860 10.51514820 5.03735610
8.19345150 7.91144460 4.30537035
4.28721420 9.09086120 3.55640190
19.21875000 12.81940480 7.15296675
16.40695740 11.69089100 7.29671520
17.67434820 15.54187660 7.14997620
8.25277890 9.77631180 4.41152130
5.23517940 10.68446240 3.82291155
10.99108740 10.76573620 5.54579655
13.62071100 9.45295080 5.51217690
11.41943520 8.40767440 7.42422105
18.07118520 11.54635420 6.45413490
19.10503110 14.53918580 6.47622720
18.90019620 8.46623380 6.37950555
16.94816070 6.44592940 5.32421445
16.79925330 7.35925080 8.25613935
8.62891500 10.43514220 2.94210615
9.44680680 10.18444900 5.47450050
5.96935770 11.20534920 2.40879645
4.17282630 11.90565080 4.22772885
17.89588680 11.69909340 4.81941090
18.58971510 10.02214620 6.79489185
18.97473150 14.31668440 4.82210055
20.53125150 15.36523560 6.71290980
12.00013920 9.48644600 6.18387315
10.54988700 9.17210760 8.70520155
14.10328290 11.10189020 5.47295580
17.53417230 7.42570700 6.64788585
17.85993570 7.73697160 9.54923355
17.99598840 5.18612220 4.75938150
6.28597170 9.94303320 5.91470145
6.87048000 11.53235440 5.39974515
7.86465150 10.83962480 2.48146905
8.03833770 7.45134700 5.29270980
9.14489820 7.53024640 3.90392610
7.38996180 7.57027380 3.63467205
3.49179990 9.21525600 2.80567095
3.82093170 8.73656460 4.48942350
4.95882330 8.29433560 3.20243535
5.41263480 11.66404540 1.76032680
3.32145930 11.65885200 4.61845440
11.48337990 11.15776860 4.20246600
10.96396230 11.93511800 6.46753020
14.38930890 8.45552180 6.33251040
13.72697790 9.07383260 4.06009560
10.48302810 7.43333380 6.81547635
12.61162920 7.73400960 8.00412570
9.60053820 9.50452000 8.53346700
11.03338200 9.78425160 9.36239565
14.93805240 11.33524160 4.94271975
14.20523670 11.53322480 6.39059145
19.04903520 12.82914540 8.24162565
20.22823290 12.43693340 6.96749085
18.27623490 12.52806480 4.46704485
16.35448290 11.48475800 8.37649800
15.91477620 10.84143760 6.82286355
15.89376450 12.62077260 7.03920720
17.65104120 16.55125080 6.70904070
17.73493860 15.65394640 8.24404020
16.71137430 15.06130420 6.92275335
19.21171350 15.06559280 4.25265570
20.54000430 16.06443680 7.38416040
19.24158810 8.37189820 4.92966945
20.07320010 8.06628760 7.20303225
15.69847200 5.80472680 5.81788830
16.70490390 7.29948800 4.13562240
15.68429130 8.35114940 8.35738575
16.27913640 5.97224460 8.42541735
18.04746570 8.70362640 9.77757045
18.66154980 7.15727960 9.75105330
18.74050950 5.41242020 4.09756140
18.28666200 4.42982820 5.38301610
--------------------------------------------------------------------------------------------------------
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 563034. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. 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 2403
Maximum index for augmentation-charges 1431 (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) : 0.1452687E+04 (-0.4425620E+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 = 15333.15547403
-Hartree energ DENC = -20846.11408514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59549863
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02911011
eigenvalues EBANDS = -1104.77083481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.68689479 eV
energy without entropy = 1452.71600490 energy(sigma->0) = 1452.69659816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222936E+04 (-0.1147605E+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 = 15333.15547403
-Hartree energ DENC = -20846.11408514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59549863
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05377319
eigenvalues EBANDS = -2327.79002315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.75058974 eV
energy without entropy = 229.69681656 energy(sigma->0) = 229.73266535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5902911E+03 (-0.5867141E+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 = 15333.15547403
-Hartree energ DENC = -20846.11408514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59549863
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02726124
eigenvalues EBANDS = -2918.05459936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.54049842 eV
energy without entropy = -360.56775966 energy(sigma->0) = -360.54958550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7227217E+02 (-0.7199044E+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 = 15333.15547403
-Hartree energ DENC = -20846.11408514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59549863
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03638066
eigenvalues EBANDS = -2990.33588445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.81266408 eV
energy without entropy = -432.84904474 energy(sigma->0) = -432.82479097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1643766E+01 (-0.1641002E+01)
number of electron 184.0000076 magnetization
augmentation part 8.2818118 magnetization
Broyden mixing:
rms(total) = 0.42696E+01 rms(broyden)= 0.42671E+01
rms(prec ) = 0.44291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -20846.11408514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59549863
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03683572
eigenvalues EBANDS = -2991.98010558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.45643016 eV
energy without entropy = -434.49326588 energy(sigma->0) = -434.46870874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584864E+02 (-0.1476757E+02)
number of electron 184.0000063 magnetization
augmentation part 6.3902837 magnetization
Broyden mixing:
rms(total) = 0.20856E+01 rms(broyden)= 0.20848E+01
rms(prec ) = 0.21237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21274.11576768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.81514767
PAW double counting = 10148.68884696 -10003.20455772
entropy T*S EENTRO = 0.02937024
eigenvalues EBANDS = -2538.21800877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.60778968 eV
energy without entropy = -388.63715991 energy(sigma->0) = -388.61757976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463296E+01 (-0.1298308E+01)
number of electron 184.0000062 magnetization
augmentation part 6.0994406 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
1.2913 1.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21417.42091214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.99704098
PAW double counting = 15098.00455289 -14953.25470745
entropy T*S EENTRO = 0.01540119
eigenvalues EBANDS = -2398.88304899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.14449389 eV
energy without entropy = -385.15989508 energy(sigma->0) = -385.14962762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1458947E+01 (-0.1826871E+00)
number of electron 184.0000062 magnetization
augmentation part 6.1931540 magnetization
Broyden mixing:
rms(total) = 0.42214E+00 rms(broyden)= 0.42210E+00
rms(prec ) = 0.44109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
2.3029 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21491.75749824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.96464373
PAW double counting = 17349.21247422 -17204.67763272
entropy T*S EENTRO = 0.03533264
eigenvalues EBANDS = -2326.86004659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68554734 eV
energy without entropy = -383.72087997 energy(sigma->0) = -383.69732488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5528836E+00 (-0.7676292E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1663012 magnetization
Broyden mixing:
rms(total) = 0.99195E-01 rms(broyden)= 0.99068E-01
rms(prec ) = 0.11994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
2.3149 1.0082 1.0082 1.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21577.88907959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17941015
PAW double counting = 19056.03629656 -18911.81248361
entropy T*S EENTRO = 0.03374330
eigenvalues EBANDS = -2244.07773012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13266369 eV
energy without entropy = -383.16640699 energy(sigma->0) = -383.14391146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5892392E-01 (-0.1561191E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1571170 magnetization
Broyden mixing:
rms(total) = 0.82350E-01 rms(broyden)= 0.82279E-01
rms(prec ) = 0.98621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.2818 1.2590 0.9778 0.9778 0.7005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21596.42263125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63531929
PAW double counting = 19102.52300672 -18958.26636204
entropy T*S EENTRO = 0.04172020
eigenvalues EBANDS = -2225.98197233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07373977 eV
energy without entropy = -383.11545997 energy(sigma->0) = -383.08764650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2028632E-01 (-0.8140438E-02)
number of electron 184.0000061 magnetization
augmentation part 6.1522480 magnetization
Broyden mixing:
rms(total) = 0.65718E-01 rms(broyden)= 0.65633E-01
rms(prec ) = 0.82195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.1567 1.7554 1.0725 1.0725 0.6220 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21607.53558660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81380427
PAW double counting = 19098.51419843 -18954.21434033
entropy T*S EENTRO = 0.03842034
eigenvalues EBANDS = -2215.06712918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05345344 eV
energy without entropy = -383.09187378 energy(sigma->0) = -383.06626022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2245595E-01 (-0.4733211E-02)
number of electron 184.0000061 magnetization
augmentation part 6.1542017 magnetization
Broyden mixing:
rms(total) = 0.51409E-01 rms(broyden)= 0.51272E-01
rms(prec ) = 0.66285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
2.3817 2.3817 1.1466 1.1466 0.9744 0.5003 0.5003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21622.45491019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04718459
PAW double counting = 19087.44735935 -18943.09909047
entropy T*S EENTRO = 0.04227458
eigenvalues EBANDS = -2200.41099498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03099750 eV
energy without entropy = -383.07327208 energy(sigma->0) = -383.04508902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1122508E-01 (-0.1509896E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1514343 magnetization
Broyden mixing:
rms(total) = 0.78012E-01 rms(broyden)= 0.77789E-01
rms(prec ) = 0.89797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
2.6072 2.6072 1.0956 1.0956 0.9347 0.6527 0.6527 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21643.54568932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39746735
PAW double counting = 19093.48118168 -18949.08310891
entropy T*S EENTRO = 0.04093950
eigenvalues EBANDS = -2179.70774234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01977242 eV
energy without entropy = -383.06071192 energy(sigma->0) = -383.03341892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1091364E-01 (-0.5434248E-02)
number of electron 184.0000061 magnetization
augmentation part 6.1509880 magnetization
Broyden mixing:
rms(total) = 0.38639E-01 rms(broyden)= 0.38536E-01
rms(prec ) = 0.45836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.6580 2.6580 1.0981 1.0981 0.9948 0.5153 0.5153 0.5322 0.5322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21654.89722616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56884236
PAW double counting = 19088.52689376 -18944.11637515
entropy T*S EENTRO = 0.03999968
eigenvalues EBANDS = -2168.52817292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00885878 eV
energy without entropy = -383.04885846 energy(sigma->0) = -383.02219201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2800094E-02 (-0.8355201E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1487228 magnetization
Broyden mixing:
rms(total) = 0.14877E-01 rms(broyden)= 0.14756E-01
rms(prec ) = 0.22910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
3.2119 2.5271 1.1497 1.1497 1.1107 0.8453 0.6385 0.6385 0.5518 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21660.39482156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61825178
PAW double counting = 19071.03287152 -18926.61715835
entropy T*S EENTRO = 0.03970294
eigenvalues EBANDS = -2163.08768484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01165888 eV
energy without entropy = -383.05136182 energy(sigma->0) = -383.02489319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8696064E-02 (-0.6297765E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1479340 magnetization
Broyden mixing:
rms(total) = 0.23330E-01 rms(broyden)= 0.23275E-01
rms(prec ) = 0.27461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
4.0116 2.5466 2.0582 1.0434 1.0434 1.0487 0.8152 0.5896 0.5896 0.6223
0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21671.38821949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71566135
PAW double counting = 19047.07818689 -18902.65076557
entropy T*S EENTRO = 0.04001490
eigenvalues EBANDS = -2152.21241265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02035494 eV
energy without entropy = -383.06036984 energy(sigma->0) = -383.03369324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1120603E-01 (-0.4789199E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1470423 magnetization
Broyden mixing:
rms(total) = 0.20542E-01 rms(broyden)= 0.20537E-01
rms(prec ) = 0.22882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
4.8286 2.5486 2.2571 1.2256 1.0525 1.0525 0.6433 0.6433 0.8038 0.8038
0.6317 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21681.62756833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78405716
PAW double counting = 19030.70629359 -18886.27670413
entropy T*S EENTRO = 0.03928354
eigenvalues EBANDS = -2142.05410244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03156097 eV
energy without entropy = -383.07084452 energy(sigma->0) = -383.04465549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8072505E-02 (-0.2943197E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1477900 magnetization
Broyden mixing:
rms(total) = 0.94760E-02 rms(broyden)= 0.94508E-02
rms(prec ) = 0.10803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
5.1346 2.4892 2.4892 1.1217 1.0907 1.0907 0.9542 0.9542 0.6121 0.6121
0.6041 0.6041 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21685.92519790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80314424
PAW double counting = 19030.22668825 -18885.79604835
entropy T*S EENTRO = 0.03926862
eigenvalues EBANDS = -2137.78466798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03963348 eV
energy without entropy = -383.07890210 energy(sigma->0) = -383.05272302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5749216E-02 (-0.9489917E-04)
number of electron 184.0000061 magnetization
augmentation part 6.1476255 magnetization
Broyden mixing:
rms(total) = 0.92364E-02 rms(broyden)= 0.92154E-02
rms(prec ) = 0.10388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
5.4441 2.5453 2.5453 1.1484 1.0225 1.0225 1.0333 1.0333 0.8101 0.8101
0.6282 0.6282 0.5813 0.4260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21687.50213744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80752901
PAW double counting = 19036.72581861 -18892.29664864
entropy T*S EENTRO = 0.03962690
eigenvalues EBANDS = -2136.21675076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04538269 eV
energy without entropy = -383.08500959 energy(sigma->0) = -383.05859166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4329666E-02 (-0.3586326E-04)
number of electron 184.0000061 magnetization
augmentation part 6.1481124 magnetization
Broyden mixing:
rms(total) = 0.56955E-02 rms(broyden)= 0.56920E-02
rms(prec ) = 0.65933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
5.8758 2.5827 2.5827 1.3870 1.3870 0.9346 0.9346 1.0351 0.9587 0.9587
0.6167 0.6167 0.6467 0.6467 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21688.47262341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80201058
PAW double counting = 19040.84056713 -18896.40983913
entropy T*S EENTRO = 0.03944723
eigenvalues EBANDS = -2135.24645440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04971236 eV
energy without entropy = -383.08915959 energy(sigma->0) = -383.06286144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6502930E-02 (-0.4590265E-04)
number of electron 184.0000061 magnetization
augmentation part 6.1480147 magnetization
Broyden mixing:
rms(total) = 0.43302E-02 rms(broyden)= 0.43248E-02
rms(prec ) = 0.49295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
6.8015 3.0725 2.2212 2.0565 1.2659 1.2659 0.9604 0.9604 1.0139 1.0139
0.6217 0.6217 0.7485 0.7485 0.6267 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21689.49051349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79466298
PAW double counting = 19047.92033330 -18903.48843359
entropy T*S EENTRO = 0.03929260
eigenvalues EBANDS = -2134.22873671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05621529 eV
energy without entropy = -383.09550789 energy(sigma->0) = -383.06931282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3621442E-02 (-0.1774069E-04)
number of electron 184.0000061 magnetization
augmentation part 6.1478365 magnetization
Broyden mixing:
rms(total) = 0.24222E-02 rms(broyden)= 0.24155E-02
rms(prec ) = 0.27590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
7.0056 3.2877 2.2988 2.2988 1.4063 1.4063 0.9683 0.9683 1.0704 1.0704
0.6216 0.6216 0.8729 0.7564 0.7564 0.6143 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21690.07396989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78610108
PAW double counting = 19048.33166542 -18903.89880158
entropy T*S EENTRO = 0.03917922
eigenvalues EBANDS = -2133.64119062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05983673 eV
energy without entropy = -383.09901596 energy(sigma->0) = -383.07289647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2458260E-02 (-0.1424569E-04)
number of electron 184.0000061 magnetization
augmentation part 6.1476834 magnetization
Broyden mixing:
rms(total) = 0.17766E-02 rms(broyden)= 0.17760E-02
rms(prec ) = 0.20323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6073
7.4696 4.1215 2.4315 2.4315 1.2875 1.2875 1.2357 1.0825 1.0825 0.9715
0.9715 0.6213 0.6213 0.7678 0.7678 0.7348 0.6198 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21690.27143550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78222840
PAW double counting = 19048.36158793 -18903.92897856
entropy T*S EENTRO = 0.03918181
eigenvalues EBANDS = -2133.44205870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06229499 eV
energy without entropy = -383.10147680 energy(sigma->0) = -383.07535560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1132537E-02 (-0.4950628E-05)
number of electron 184.0000061 magnetization
augmentation part 6.1476499 magnetization
Broyden mixing:
rms(total) = 0.10781E-02 rms(broyden)= 0.10764E-02
rms(prec ) = 0.12344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
7.6585 4.2482 2.4160 2.4160 1.5981 1.5981 0.9658 0.9658 1.1740 1.0895
1.0895 0.6218 0.6218 0.7855 0.7855 0.7811 0.7811 0.6190 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21690.43586661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78012305
PAW double counting = 19049.33389803 -18904.90150427
entropy T*S EENTRO = 0.03922359
eigenvalues EBANDS = -2133.27648095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06342753 eV
energy without entropy = -383.10265112 energy(sigma->0) = -383.07650206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4810774E-03 (-0.9640882E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1476655 magnetization
Broyden mixing:
rms(total) = 0.81090E-03 rms(broyden)= 0.81079E-03
rms(prec ) = 0.94155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6732
8.1004 4.6867 2.6385 2.6385 1.7419 1.6761 1.1413 1.1413 1.0065 1.0065
0.6216 0.6216 1.0116 1.0116 1.0237 0.4254 0.7933 0.7933 0.7635 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21690.50092391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78003168
PAW double counting = 19048.24586434 -18903.81355763
entropy T*S EENTRO = 0.03921153
eigenvalues EBANDS = -2133.21171425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06390861 eV
energy without entropy = -383.10312014 energy(sigma->0) = -383.07697912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5859329E-03 (-0.3355758E-05)
number of electron 184.0000061 magnetization
augmentation part 6.1476810 magnetization
Broyden mixing:
rms(total) = 0.62149E-03 rms(broyden)= 0.61793E-03
rms(prec ) = 0.68667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
8.0601 5.0004 2.6270 2.6270 1.6434 1.4933 1.4933 1.3381 0.9902 0.9902
1.1419 1.1419 0.6216 0.6216 0.4254 0.8591 0.8591 0.8067 0.8067 0.6197
0.7677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21690.55814816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77951005
PAW double counting = 19046.50860478 -18902.07625972
entropy T*S EENTRO = 0.03921616
eigenvalues EBANDS = -2133.15459728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06449454 eV
energy without entropy = -383.10371070 energy(sigma->0) = -383.07756659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1203893E-03 (-0.5395111E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1476305 magnetization
Broyden mixing:
rms(total) = 0.60627E-03 rms(broyden)= 0.60595E-03
rms(prec ) = 0.66014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
8.4058 5.2938 2.8730 2.5624 2.2567 2.2567 1.2696 1.2696 1.0192 1.0192
1.1281 1.1281 0.6216 0.6216 0.9001 0.9001 0.4254 0.9275 0.7870 0.7870
0.6205 0.7249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21690.57314661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77998167
PAW double counting = 19047.03370189 -18902.60144261
entropy T*S EENTRO = 0.03920036
eigenvalues EBANDS = -2133.14008926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06461493 eV
energy without entropy = -383.10381529 energy(sigma->0) = -383.07768171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1337912E-03 (-0.4511239E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1476252 magnetization
Broyden mixing:
rms(total) = 0.23896E-03 rms(broyden)= 0.23814E-03
rms(prec ) = 0.26386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
8.5692 5.6298 3.2013 2.4137 1.8370 1.8370 1.4703 1.4703 1.0449 1.0449
0.9729 0.9729 0.6216 0.6216 1.0069 1.0069 0.9580 0.9580 0.4254 0.7805
0.7805 0.6203 0.7405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21690.60784250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78016384
PAW double counting = 19047.31040647 -18902.87813737
entropy T*S EENTRO = 0.03920710
eigenvalues EBANDS = -2133.10572588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06474872 eV
energy without entropy = -383.10395582 energy(sigma->0) = -383.07781775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2252434E-04 (-0.1478794E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1476361 magnetization
Broyden mixing:
rms(total) = 0.14574E-03 rms(broyden)= 0.14557E-03
rms(prec ) = 0.17086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6700
8.5401 5.6632 3.1415 2.4020 1.9436 1.9436 1.5625 1.1258 1.1258 1.2591
1.0073 1.0073 1.0665 1.0665 0.6216 0.6216 0.4254 0.8729 0.8729 0.8530
0.8032 0.8032 0.6204 0.7309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21690.61045838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78004368
PAW double counting = 19047.12374370 -18902.69145962
entropy T*S EENTRO = 0.03921006
eigenvalues EBANDS = -2133.10303030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06477124 eV
energy without entropy = -383.10398130 energy(sigma->0) = -383.07784126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2586263E-04 (-0.9587613E-07)
number of electron 184.0000061 magnetization
augmentation part 6.1476550 magnetization
Broyden mixing:
rms(total) = 0.75757E-04 rms(broyden)= 0.75593E-04
rms(prec ) = 0.10131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
8.7303 6.1668 3.8448 2.6745 2.4053 2.0240 2.0240 1.1769 1.1769 1.0661
1.0661 0.6216 0.6216 1.0837 1.0837 0.9685 0.9685 0.4254 0.9674 0.8967
0.8967 0.7781 0.7781 0.6203 0.7390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21690.60453919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77980565
PAW double counting = 19047.18644719 -18902.75412012
entropy T*S EENTRO = 0.03921103
eigenvalues EBANDS = -2133.10878130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06479711 eV
energy without entropy = -383.10400813 energy(sigma->0) = -383.07786745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3974182E-04 (-0.1683913E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1476677 magnetization
Broyden mixing:
rms(total) = 0.12163E-03 rms(broyden)= 0.12158E-03
rms(prec ) = 0.12964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7387
8.7758 6.3191 4.0453 2.6693 2.3570 2.0446 2.0446 1.0931 1.0931 1.0156
1.0156 1.0920 1.0920 1.1957 0.6216 0.6216 0.4254 1.0404 1.0404 0.9889
0.8547 0.8547 0.6203 0.7410 0.7716 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21690.61015006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77971538
PAW double counting = 19047.21709341 -18902.78472906
entropy T*S EENTRO = 0.03920933
eigenvalues EBANDS = -2133.10315548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06483685 eV
energy without entropy = -383.10404618 energy(sigma->0) = -383.07790662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5115078E-05 (-0.4172464E-07)
number of electron 184.0000061 magnetization
augmentation part 6.1476677 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15333.15547403
-Hartree energ DENC = -21690.61264172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77973802
PAW double counting = 19047.23517669 -18902.80283027
entropy T*S EENTRO = 0.03920853
eigenvalues EBANDS = -2133.10067285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06484196 eV
energy without entropy = -383.10405049 energy(sigma->0) = -383.07791147
--------------------------------------------------------------------------------------------------------
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 -57.5223 2 -57.3532 3 -57.9237 4 -57.6698 5 -57.4634
6 -58.0713 7 -92.9794 8 -93.4708 9 -92.9319 10 -92.6944
11 -92.6662 12 -93.2068 13 -93.6273 14 -93.1759 15 -92.7707
16 -92.8829 17 -79.2904 18 -79.6024 19 -80.3780 20 -80.1941
21 -79.7317 22 -79.9051 23 -80.5685 24 -80.3180 25 -71.8712
26 -72.1555 27 -72.0831 28 -71.9519 29 -72.4347 30 -72.2017
31 -41.6411 32 -41.5447 33 -43.3461 34 -41.1500 35 -41.1031
36 -41.2114 37 -41.7231 38 -41.7573 39 -41.6897 40 -44.7062
41 -44.6465 42 -39.6477 43 -39.6778 44 -39.7222 45 -39.5640
46 -39.6673 47 -39.7663 48 -42.8252 49 -42.8510 50 -42.8136
51 -42.8260 52 -41.8751 53 -41.8302 54 -43.7643 55 -41.3922
56 -41.4743 57 -41.5877 58 -41.8571 59 -41.8862 60 -41.8317
61 -44.8872 62 -44.7589 63 -39.9672 64 -39.9126 65 -39.8122
66 -39.8354 67 -39.7597 68 -39.8847 69 -43.2077 70 -43.2203
71 -42.8898 72 -42.9018
E-fermi : -5.1020 XC(G=0): -1.0194 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1276 2.00000
2 -24.9536 2.00000
3 -24.5662 2.00000
4 -24.3984 2.00000
5 -24.3365 2.00000
6 -23.9792 2.00000
7 -23.8088 2.00000
8 -23.4447 2.00000
9 -20.6695 2.00000
10 -20.5577 2.00000
11 -20.3207 2.00000
12 -20.2706 2.00000
13 -19.5696 2.00000
14 -19.4343 2.00000
15 -17.3983 2.00000
16 -17.1768 2.00000
17 -16.9020 2.00000
18 -16.6396 2.00000
19 -16.4836 2.00000
20 -16.2089 2.00000
21 -13.7935 2.00000
22 -13.5317 2.00000
23 -13.4481 2.00000
24 -13.1475 2.00000
25 -12.8205 2.00000
26 -12.7375 2.00000
27 -12.6216 2.00000
28 -12.4566 2.00000
29 -12.3344 2.00000
30 -12.0310 2.00000
31 -11.8081 2.00000
32 -11.6112 2.00000
33 -11.5141 2.00000
34 -11.3099 2.00000
35 -11.2579 2.00000
36 -11.1364 2.00000
37 -10.6389 2.00000
38 -10.4683 2.00000
39 -10.3548 2.00000
40 -10.1283 2.00000
41 -10.0992 2.00000
42 -9.9142 2.00000
43 -9.8697 2.00000
44 -9.7370 2.00000
45 -9.7317 2.00000
46 -9.6943 2.00000
47 -9.5695 2.00000
48 -9.5142 2.00000
49 -9.4499 2.00000
50 -9.3922 2.00000
51 -9.3438 2.00000
52 -9.2970 2.00000
53 -9.1320 2.00000
54 -9.0318 2.00000
55 -9.0067 2.00000
56 -8.9062 2.00000
57 -8.8387 2.00000
58 -8.7223 2.00000
59 -8.6240 2.00000
60 -8.5638 2.00000
61 -8.5025 2.00000
62 -8.3946 2.00000
63 -8.2250 2.00000
64 -8.2012 2.00000
65 -8.1202 2.00000
66 -7.9997 2.00000
67 -7.9330 2.00000
68 -7.8459 2.00000
69 -7.8322 2.00000
70 -7.7343 2.00000
71 -7.5652 2.00000
72 -7.5237 2.00000
73 -7.4204 2.00000
74 -7.3084 2.00000
75 -7.2695 2.00000
76 -7.1345 2.00000
77 -7.0097 2.00000
78 -6.9644 2.00000
79 -6.9525 2.00000
80 -6.8652 2.00000
81 -6.7716 2.00000
82 -6.7345 2.00000
83 -6.6508 2.00000
84 -6.4646 2.00000
85 -6.1307 2.00000
86 -6.0871 2.00000
87 -5.8544 2.00000
88 -5.7768 2.00002
89 -5.5834 2.00347
90 -5.3368 2.07006
91 -5.2786 2.01675
92 -5.2392 1.90969
93 -0.8541 -0.00000
94 -0.7251 -0.00000
95 -0.4318 -0.00000
96 -0.2657 -0.00000
97 -0.1876 -0.00000
98 -0.1279 -0.00000
99 -0.0092 -0.00000
100 0.0273 -0.00000
101 0.1830 -0.00000
102 0.2263 0.00000
103 0.2729 0.00000
104 0.3625 0.00000
105 0.3793 0.00000
106 0.4197 0.00000
107 0.5052 0.00000
108 0.5552 0.00000
109 0.5937 0.00000
110 0.6436 0.00000
111 0.6643 0.00000
112 0.6761 0.00000
113 0.7029 0.00000
114 0.7246 0.00000
115 0.7732 0.00000
116 0.7939 0.00000
117 0.8118 0.00000
118 0.8436 0.00000
119 0.8512 0.00000
120 0.8907 0.00000
121 0.9071 0.00000
122 0.9308 0.00000
123 0.9807 0.00000
124 1.0565 0.00000
125 1.0731 0.00000
126 1.0883 0.00000
127 1.1232 0.00000
128 1.1428 0.00000
129 1.1707 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.531 17.992 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.435 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.428
-0.004 -0.006 8.440 -0.003 0.005 -18.650 0.005 -0.010
-0.010 -0.013 -0.003 8.435 -0.002 0.005 -18.641 0.003
0.004 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.628
total augmentation occupancy for first ion, spin component: 1
7.243 -3.068 0.100 0.200 -0.040 0.015 0.031 -0.007
-3.068 1.327 -0.076 -0.158 0.039 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.200 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.039 -0.005 0.001 1.601 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
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4797.29479 4668.03672 5867.81137 715.93099 -481.97145 1218.11339
Hartree 6760.12667 6791.11425 8139.38209 622.29933 -407.17785 1171.67218
E(xc) -724.19881 -724.71342 -724.49864 0.20268 -0.29810 -0.03321
Local -13546.98805-13447.64761-15977.66864 -1332.77266 867.61061 -2393.05333
n-local -66.54274 -61.52641 -63.48710 -0.26814 -0.30905 -1.54581
augment 10.90031 10.08147 10.00766 -0.34126 1.45136 -0.01095
Kinetic 2750.43765 2743.07966 2725.46448 -2.87293 21.23377 7.75140
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2074347 -8.8125913 -10.2260311 2.1780145 0.5392943 2.8936605
in kB -1.1050457 -1.5688149 -1.8204350 0.3877295 0.0960050 0.5151286
external PRESSURE = -1.4980985 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.113E+02 -.677E+01 -.854E+02 -.113E+02 0.594E+01 0.906E+02 0.338E+00 0.108E+01 -.524E+01 -.998E-05 0.181E-04 -.491E-04
0.270E+02 0.287E+02 -.596E+00 -.299E+02 -.331E+02 -.175E+01 0.248E+01 0.439E+01 0.238E+01 -.297E-04 0.502E-04 -.290E-04
0.390E+02 -.694E+02 -.915E+01 -.417E+02 0.742E+02 0.794E+01 0.253E+01 -.466E+01 0.128E+01 0.253E-05 -.718E-04 -.896E-05
0.104E+02 -.829E+02 0.141E+02 -.105E+02 0.878E+02 -.162E+02 0.176E+00 -.492E+01 0.213E+01 -.152E-04 -.683E-04 0.308E-04
0.324E+01 -.368E+02 -.737E+02 -.301E+01 0.374E+02 0.790E+02 -.221E+00 -.567E+00 -.533E+01 -.143E-04 -.292E-04 0.181E-04
0.612E+02 -.170E+02 -.905E-01 -.660E+02 0.147E+02 -.102E+01 0.476E+01 0.231E+01 0.110E+01 0.114E-04 -.267E-04 0.141E-04
-.364E+02 -.897E+02 0.874E+02 0.384E+02 0.960E+02 -.925E+02 -.202E+01 -.628E+01 0.505E+01 -.338E-04 -.122E-03 0.220E-05
-.383E+02 -.908E+02 -.712E+02 0.387E+02 0.968E+02 0.769E+02 -.323E+00 -.603E+01 -.570E+01 -.883E-05 -.289E-04 0.268E-04
-.490E+02 0.155E+02 0.523E+02 0.498E+02 -.157E+02 -.553E+02 -.716E+00 0.147E+00 0.300E+01 0.723E-05 -.149E-05 -.132E-04
-.738E+02 0.262E+02 -.193E+02 0.763E+02 -.270E+02 0.210E+02 -.245E+01 0.826E+00 -.172E+01 -.397E-07 -.245E-04 -.182E-04
0.354E+02 0.476E+02 0.133E+01 -.381E+02 -.489E+02 -.329E+00 0.263E+01 0.135E+01 -.986E+00 -.443E-05 0.116E-04 -.427E-05
0.464E+01 0.328E+01 0.550E+02 -.521E+01 -.141E+01 -.576E+02 0.545E+00 -.180E+01 0.252E+01 -.146E-05 0.225E-04 0.844E-06
0.308E+02 -.245E+00 -.321E+02 -.331E+02 0.220E+01 0.323E+02 0.232E+01 -.201E+01 -.191E+00 0.177E-04 0.711E-05 -.159E-04
0.159E+02 0.598E+02 -.259E+02 -.170E+02 -.627E+02 0.263E+02 0.112E+01 0.287E+01 -.363E+00 0.180E-04 0.108E-04 -.239E-04
-.306E+02 -.578E+02 -.570E+02 0.320E+02 0.650E+02 0.588E+02 -.129E+01 -.703E+01 -.173E+01 -.116E-04 -.482E-04 -.163E-04
-.782E+02 0.585E+02 -.461E+02 0.843E+02 -.630E+02 0.478E+02 -.580E+01 0.427E+01 -.155E+01 -.386E-04 0.342E-04 -.346E-04
-.716E+02 0.123E+02 0.649E+02 0.766E+02 -.108E+02 -.694E+02 -.509E+01 -.154E+01 0.468E+01 0.249E-05 0.424E-04 0.175E-04
-.365E+02 0.837E+02 -.325E+02 0.383E+02 -.889E+02 0.367E+02 -.193E+01 0.528E+01 -.425E+01 -.294E-05 0.437E-04 0.173E-04
-----------------------------------------------------------------------------------------------
0.349E+02 -.534E+02 -.343E+02 0.213E-12 0.568E-13 0.334E-12 -.348E+02 0.533E+02 0.344E+02 0.124E-02 0.230E-03 -.356E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63488 10.51515 5.03736 -0.021489 0.015236 0.014829
8.19345 7.91144 4.30537 -0.002374 0.005258 0.002574
4.28721 9.09086 3.55640 0.004253 0.005773 0.001083
19.21875 12.81940 7.15297 0.130548 -0.026793 -0.031074
16.40696 11.69089 7.29672 0.543914 -0.442203 -0.005400
17.67435 15.54188 7.14998 0.002279 0.010858 -0.009063
8.25278 9.77631 4.41152 -0.016655 -0.032000 -0.038354
5.23518 10.68446 3.82291 -0.006454 0.020209 -0.009786
10.99109 10.76574 5.54580 -0.050232 -0.154146 0.048534
13.62071 9.45295 5.51218 -0.456632 -0.279890 -0.314842
11.41944 8.40767 7.42422 -0.078307 0.085948 0.104469
18.07119 11.54635 6.45413 -0.521273 -0.051521 0.583161
19.10503 14.53919 6.47623 0.102826 0.082424 0.036359
18.90020 8.46623 6.37951 -0.073522 -0.129141 -0.049324
16.94816 6.44593 5.32421 0.096018 -0.289656 -0.062130
16.79925 7.35925 8.25614 -0.228054 0.000726 -0.397476
8.62891 10.43514 2.94211 0.007298 -0.018393 0.002727
9.44681 10.18445 5.47450 -0.054502 0.066442 0.022567
5.96936 11.20535 2.40880 -0.002395 -0.003696 0.023667
4.17283 11.90565 4.22773 0.015685 -0.003884 -0.000790
17.89589 11.69909 4.81941 -0.040288 -0.103477 -0.004338
18.58972 10.02215 6.79489 0.130821 0.174608 0.009613
18.97473 14.31668 4.82210 0.013009 -0.001515 -0.037503
20.53125 15.36524 6.71291 0.031610 0.107323 -0.002734
12.00014 9.48645 6.18387 0.456640 0.096406 -0.369100
10.54989 9.17211 8.70520 -0.057086 0.043444 0.042844
14.10328 11.10189 5.47296 -0.094977 0.161420 0.222706
17.53417 7.42571 6.64789 0.098571 0.172366 0.352931
17.85994 7.73697 9.54923 -0.116481 -0.044940 -0.014738
17.99599 5.18612 4.75938 0.088137 -0.013473 0.027399
6.28597 9.94303 5.91470 0.002973 0.006226 -0.007341
6.87048 11.53235 5.39975 -0.001317 -0.015077 -0.009048
7.86465 10.83962 2.48147 -0.015230 0.006128 -0.012562
8.03834 7.45135 5.29271 -0.003886 -0.004799 0.002565
9.14490 7.53025 3.90393 -0.004357 0.001628 0.001954
7.38996 7.57027 3.63467 -0.000024 0.001035 0.000672
3.49180 9.21526 2.80567 -0.001872 0.003087 -0.002715
3.82093 8.73656 4.48942 -0.000494 0.005271 -0.002818
4.95882 8.29434 3.20244 -0.002217 -0.007266 -0.002343
5.41263 11.66405 1.76033 -0.012802 0.008169 -0.007558
3.32146 11.65885 4.61845 -0.012266 -0.014900 0.007842
11.48338 11.15777 4.20247 -0.043620 0.000681 -0.065114
10.96396 11.93512 6.46753 0.002106 0.053974 0.020060
14.38931 8.45552 6.33251 -0.001384 0.133627 -0.071504
13.72698 9.07383 4.06010 -0.133809 -0.178225 0.170051
10.48303 7.43333 6.81548 -0.112045 -0.150304 0.006002
12.61163 7.73401 8.00413 0.027987 -0.038782 0.029040
9.60054 9.50452 8.53347 0.113679 -0.028543 0.035483
11.03338 9.78425 9.36240 -0.065925 -0.055803 -0.070008
14.93805 11.33524 4.94272 0.095585 0.061485 -0.320868
14.20524 11.53322 6.39059 -0.182677 0.112782 -0.052331
19.04904 12.82915 8.24163 0.104239 0.016908 0.024910
20.22823 12.43693 6.96749 0.384007 0.115023 0.061131
18.27623 12.52806 4.46704 0.010917 0.143980 -0.076081
16.35448 11.48476 8.37650 0.276382 0.252866 -0.023527
15.91478 10.84144 6.82286 -0.432121 -0.086649 0.036810
15.89376 12.62077 7.03921 -0.147864 0.110091 0.063453
17.65104 16.55125 6.70904 0.008300 -0.021562 0.002189
17.73494 15.65395 8.24404 0.009118 -0.003904 -0.004251
16.71137 15.06130 6.92275 -0.008715 -0.010556 -0.005632
19.21171 15.06559 4.25266 -0.004367 0.002334 -0.020333
20.54000 16.06444 7.38416 0.009626 0.010121 -0.016079
19.24159 8.37190 4.92967 0.023870 -0.018306 -0.039203
20.07320 8.06629 7.20303 0.044749 -0.047555 0.029131
15.69847 5.80473 5.81789 -0.035359 -0.006239 0.013436
16.70490 7.29949 4.13562 -0.023481 0.075592 -0.087401
15.68429 8.35115 8.35739 0.085261 -0.051919 0.044348
16.27914 5.97224 8.42542 0.020260 -0.009879 0.035308
18.04747 8.70363 9.77757 0.042695 0.249196 0.085795
18.66155 7.15728 9.75105 0.273394 -0.181232 0.092511
18.74051 5.41242 4.09756 -0.128650 -0.042584 0.116107
18.28666 4.42983 5.38302 -0.061553 0.150168 -0.130889
-----------------------------------------------------------------------------------
total drift: 0.069010 -0.042879 0.042899
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0648419635 eV
energy without entropy= -383.1040504931 energy(sigma->0) = -383.07791147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.193
4 0.674 1.510 0.014 2.198
5 0.674 1.519 0.018 2.210
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.335 1.963
8 0.672 0.958 0.317 1.947
9 0.679 0.962 0.266 1.907
10 0.681 0.984 0.236 1.902
11 0.680 0.989 0.240 1.908
12 0.667 0.973 0.345 1.985
13 0.673 0.963 0.321 1.956
14 0.674 0.969 0.276 1.919
15 0.679 0.983 0.237 1.900
16 0.680 0.979 0.235 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.951 0.010 4.205
22 1.234 2.981 0.004 4.219
23 1.242 2.954 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.974 2.196 0.006 3.175
26 0.963 2.231 0.014 3.208
27 0.976 2.229 0.016 3.221
28 0.974 2.194 0.006 3.174
29 0.963 2.247 0.014 3.225
30 0.963 2.227 0.014 3.204
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
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 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.150 0.001 0.000 0.151
46 0.153 0.001 0.000 0.154
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.165
50 0.161 0.004 0.000 0.166
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.164 0.002 0.000 0.167
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.167
70 0.163 0.004 0.000 0.167
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.14 55.84 3.05 92.02
total amount of memory used by VASP MPI-rank0 563034. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. 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): 688.927
User time (sec): 612.195
System time (sec): 76.732
Elapsed time (sec): 690.662
Maximum memory used (kb): 1304636.
Average memory used (kb): N/A
Minor page faults: 386884
Major page faults: 0
Voluntary context switches: 13445