./iterations/neb0_image01_iter23_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 03:00:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 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)
0.202512990 0.529201490 0.305641860
0.254473780 0.399006010 0.256833050
0.124265720 0.457969370 0.206920120
0.657679200 0.636670260 0.507016530
0.561075570 0.578923310 0.508207760
0.607737780 0.773762660 0.506883120
0.256433250 0.492186390 0.263821570
0.155816290 0.537664550 0.224662320
0.347910390 0.541372720 0.339882890
0.437099600 0.476929990 0.340713710
0.362282610 0.424293920 0.464300300
0.618195190 0.572810120 0.459135590
0.655309200 0.723297920 0.462124210
0.648529810 0.420209110 0.455538490
0.583604630 0.318817490 0.385102170
0.578502460 0.364652370 0.580112060
0.269027250 0.525304920 0.166024420
0.296445490 0.512387540 0.334724990
0.180314610 0.563432390 0.130340100
0.120490710 0.598807290 0.251664800
0.615957210 0.581061630 0.349478390
0.637949740 0.498077040 0.483457940
0.651149350 0.712492870 0.351647920
0.702906630 0.764734670 0.477789460
0.382669950 0.478517050 0.381566150
0.333127710 0.462069470 0.549712520
0.459092720 0.556642750 0.346918210
0.603172400 0.368019600 0.473609170
0.613683560 0.383425860 0.667077580
0.618633880 0.256110470 0.347807460
0.190890360 0.500580920 0.364108320
0.210360260 0.580040930 0.329793320
0.243508940 0.545432060 0.135257440
0.249316930 0.376004740 0.322665060
0.286192640 0.379968860 0.230072870
0.227694420 0.381921540 0.212141240
0.097750470 0.464175810 0.156865650
0.108729980 0.440242440 0.269110190
0.146667190 0.418155170 0.183308720
0.161820310 0.586608440 0.087196310
0.092093830 0.586433920 0.277680310
0.364306400 0.561401390 0.250009940
0.346765620 0.600242030 0.400949300
0.461086140 0.424469810 0.393256400
0.439189210 0.459604360 0.243919260
0.330799760 0.375138510 0.424038290
0.401744040 0.390028340 0.503600590
0.301510390 0.478553110 0.538771380
0.349116060 0.492493440 0.593708430
0.481935610 0.571589390 0.300878410
0.464938970 0.578830440 0.406824990
0.653571640 0.638196610 0.580101170
0.691752620 0.617916860 0.494549150
0.628221600 0.623437500 0.327614870
0.561200990 0.568998820 0.580365880
0.538993670 0.541980440 0.476424740
0.546629490 0.628876380 0.497334750
0.606983550 0.824186690 0.477492190
0.609802750 0.779274830 0.579826070
0.575671360 0.749600970 0.491713880
0.659084880 0.749938030 0.313708400
0.703281830 0.799722180 0.522481240
0.660046900 0.415122370 0.358783200
0.687704560 0.399778180 0.510337680
0.541825710 0.286809850 0.417962880
0.575446470 0.361640670 0.305513520
0.541280030 0.414010620 0.586313150
0.561321480 0.295209850 0.591783020
0.620273360 0.432030070 0.681951960
0.640720910 0.354362250 0.680179210
0.643231370 0.267155400 0.303506990
0.628165520 0.218287510 0.388992860
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)
0.20251299 0.52920149 0.30564186
0.25447378 0.39900601 0.25683305
0.12426572 0.45796937 0.20692012
0.65767920 0.63667026 0.50701653
0.56107557 0.57892331 0.50820776
0.60773778 0.77376266 0.50688312
0.25643325 0.49218639 0.26382157
0.15581629 0.53766455 0.22466232
0.34791039 0.54137272 0.33988289
0.43709960 0.47692999 0.34071371
0.36228261 0.42429392 0.46430030
0.61819519 0.57281012 0.45913559
0.65530920 0.72329792 0.46212421
0.64852981 0.42020911 0.45553849
0.58360463 0.31881749 0.38510217
0.57850246 0.36465237 0.58011206
0.26902725 0.52530492 0.16602442
0.29644549 0.51238754 0.33472499
0.18031461 0.56343239 0.13034010
0.12049071 0.59880729 0.25166480
0.61595721 0.58106163 0.34947839
0.63794974 0.49807704 0.48345794
0.65114935 0.71249287 0.35164792
0.70290663 0.76473467 0.47778946
0.38266995 0.47851705 0.38156615
0.33312771 0.46206947 0.54971252
0.45909272 0.55664275 0.34691821
0.60317240 0.36801960 0.47360917
0.61368356 0.38342586 0.66707758
0.61863388 0.25611047 0.34780746
0.19089036 0.50058092 0.36410832
0.21036026 0.58004093 0.32979332
0.24350894 0.54543206 0.13525744
0.24931693 0.37600474 0.32266506
0.28619264 0.37996886 0.23007287
0.22769442 0.38192154 0.21214124
0.09775047 0.46417581 0.15686565
0.10872998 0.44024244 0.26911019
0.14666719 0.41815517 0.18330872
0.16182031 0.58660844 0.08719631
0.09209383 0.58643392 0.27768031
0.36430640 0.56140139 0.25000994
0.34676562 0.60024203 0.40094930
0.46108614 0.42446981 0.39325640
0.43918921 0.45960436 0.24391926
0.33079976 0.37513851 0.42403829
0.40174404 0.39002834 0.50360059
0.30151039 0.47855311 0.53877138
0.34911606 0.49249344 0.59370843
0.48193561 0.57158939 0.30087841
0.46493897 0.57883044 0.40682499
0.65357164 0.63819661 0.58010117
0.69175262 0.61791686 0.49454915
0.62822160 0.62343750 0.32761487
0.56120099 0.56899882 0.58036588
0.53899367 0.54198044 0.47642474
0.54662949 0.62887638 0.49733475
0.60698355 0.82418669 0.47749219
0.60980275 0.77927483 0.57982607
0.57567136 0.74960097 0.49171388
0.65908488 0.74993803 0.31370840
0.70328183 0.79972218 0.52248124
0.66004690 0.41512237 0.35878320
0.68770456 0.39977818 0.51033768
0.54182571 0.28680985 0.41796288
0.57544647 0.36164067 0.30551352
0.54128003 0.41401062 0.58631315
0.56132148 0.29520985 0.59178302
0.62027336 0.43203007 0.68195196
0.64072091 0.35436225 0.68017921
0.64323137 0.26715540 0.30350699
0.62816552 0.21828751 0.38899286
position of ions in cartesian coordinates (Angst):
6.07538970 10.58402980 4.58462790
7.63421340 7.98012020 3.85249575
3.72797160 9.15938740 3.10380180
19.73037600 12.73340520 7.60524795
16.83226710 11.57846620 7.62311640
18.23213340 15.47525320 7.60324680
7.69299750 9.84372780 3.95732355
4.67448870 10.75329100 3.36993480
10.43731170 10.82745440 5.09824335
13.11298800 9.53859980 5.11070565
10.86847830 8.48587840 6.96450450
18.54585570 11.45620240 6.88703385
19.65927600 14.46595840 6.93186315
19.45589430 8.40418220 6.83307735
17.50813890 6.37634980 5.77653255
17.35507380 7.29304740 8.70168090
8.07081750 10.50609840 2.49036630
8.89336470 10.24775080 5.02087485
5.40943830 11.26864780 1.95510150
3.61472130 11.97614580 3.77497200
18.47871630 11.62123260 5.24217585
19.13849220 9.96154080 7.25186910
19.53448050 14.24985740 5.27471880
21.08719890 15.29469340 7.16684190
11.48009850 9.57034100 5.72349225
9.99383130 9.24138940 8.24568780
13.77278160 11.13285500 5.20377315
18.09517200 7.36039200 7.10413755
18.41050680 7.66851720 10.00616370
18.55901640 5.12220940 5.21711190
5.72671080 10.01161840 5.46162480
6.31080780 11.60081860 4.94689980
7.30526820 10.90864120 2.02886160
7.47950790 7.52009480 4.83997590
8.58577920 7.59937720 3.45109305
6.83083260 7.63843080 3.18211860
2.93251410 9.28351620 2.35298475
3.26189940 8.80484880 4.03665285
4.40001570 8.36310340 2.74963080
4.85460930 11.73216880 1.30794465
2.76281490 11.72867840 4.16520465
10.92919200 11.22802780 3.75014910
10.40296860 12.00484060 6.01423950
13.83258420 8.48939620 5.89884600
13.17567630 9.19208720 3.65878890
9.92399280 7.50277020 6.36057435
12.05232120 7.80056680 7.55400885
9.04531170 9.57106220 8.08157070
10.47348180 9.84986880 8.90562645
14.45806830 11.43178780 4.51317615
13.94816910 11.57660880 6.10237485
19.60714920 12.76393220 8.70151755
20.75257860 12.35833720 7.41823725
18.84664800 12.46875000 4.91422305
16.83602970 11.37997640 8.70548820
16.16981010 10.83960880 7.14637110
16.39888470 12.57752760 7.46002125
18.20950650 16.48373380 7.16238285
18.29408250 15.58549660 8.69739105
17.27014080 14.99201940 7.37570820
19.77254640 14.99876060 4.70562600
21.09845490 15.99444360 7.83721860
19.80140700 8.30244740 5.38174800
20.63113680 7.99556360 7.65506520
16.25477130 5.73619700 6.26944320
17.26339410 7.23281340 4.58270280
16.23840090 8.28021240 8.79469725
16.83964440 5.90419700 8.87674530
18.60820080 8.64060140 10.22927940
19.22162730 7.08724500 10.20268815
19.29694110 5.34310800 4.55260485
18.84496560 4.36575020 5.83489290
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2377
Maximum index for augmentation-charges 1420 (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) : 0.1447260E+04 (-0.4419367E+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 = 13800.84607122
-Hartree energ DENC = -19319.48727258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72464597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02379827
eigenvalues EBANDS = -1103.69740734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.25978774 eV
energy without entropy = 1447.23598947 energy(sigma->0) = 1447.25185498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223108E+04 (-0.1145957E+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 = 13800.84607122
-Hartree energ DENC = -19319.48727258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72464597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03574090
eigenvalues EBANDS = -2326.81733658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.15180112 eV
energy without entropy = 224.11606022 energy(sigma->0) = 224.13988748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872423E+03 (-0.5838078E+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 = 13800.84607122
-Hartree energ DENC = -19319.48727258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72464597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03447941
eigenvalues EBANDS = -2914.05835652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09048031 eV
energy without entropy = -363.12495972 energy(sigma->0) = -363.10197344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042821E+02 (-0.7015285E+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 = 13800.84607122
-Hartree energ DENC = -19319.48727258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72464597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03921214
eigenvalues EBANDS = -2984.49129494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51868600 eV
energy without entropy = -433.55789814 energy(sigma->0) = -433.53175671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572096E+01 (-0.1569600E+01)
number of electron 184.0000061 magnetization
augmentation part 8.2866233 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -19319.48727258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72464597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03940464
eigenvalues EBANDS = -2986.06358346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09078202 eV
energy without entropy = -435.13018666 energy(sigma->0) = -435.10391690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598809E+02 (-0.1480777E+02)
number of electron 184.0000045 magnetization
augmentation part 6.3926208 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -19748.31034493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04016096
PAW double counting = 10121.77415676 -9976.28309132
entropy T*S EENTRO = 0.04839558
eigenvalues EBANDS = -2531.45974200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10268814 eV
energy without entropy = -389.15108372 energy(sigma->0) = -389.11882000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3472835E+01 (-0.1355161E+01)
number of electron 184.0000042 magnetization
augmentation part 6.0998447 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -19891.14313775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26042002
PAW double counting = 15015.05115456 -14870.28054138
entropy T*S EENTRO = 0.02793884
eigenvalues EBANDS = -2392.63346376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62985266 eV
energy without entropy = -385.65779149 energy(sigma->0) = -385.63916560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477709E+01 (-0.2118432E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1965239 magnetization
Broyden mixing:
rms(total) = 0.43295E+00 rms(broyden)= 0.43288E+00
rms(prec ) = 0.45256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.2739 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -19964.26322303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24889070
PAW double counting = 17230.36569812 -17085.80477568
entropy T*S EENTRO = 0.03996733
eigenvalues EBANDS = -2321.82647749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15214323 eV
energy without entropy = -384.19211056 energy(sigma->0) = -384.16546567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5422089E+00 (-0.1735919E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1679383 magnetization
Broyden mixing:
rms(total) = 0.13736E+00 rms(broyden)= 0.13720E+00
rms(prec ) = 0.15593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
2.2902 1.0820 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20047.10108282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45832933
PAW double counting = 18916.96984511 -18772.71827672
entropy T*S EENTRO = 0.02374390
eigenvalues EBANDS = -2242.33026997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60993436 eV
energy without entropy = -383.63367825 energy(sigma->0) = -383.61784899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6961665E-01 (-0.2900600E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1601670 magnetization
Broyden mixing:
rms(total) = 0.10511E+00 rms(broyden)= 0.10492E+00
rms(prec ) = 0.12201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
2.3094 1.0826 1.0389 0.7587 0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20063.25314037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87604338
PAW double counting = 18976.47914352 -18832.19689925
entropy T*S EENTRO = 0.03430363
eigenvalues EBANDS = -2226.56754543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54031771 eV
energy without entropy = -383.57462134 energy(sigma->0) = -383.55175225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2082385E-01 (-0.2867158E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1554674 magnetization
Broyden mixing:
rms(total) = 0.99418E-01 rms(broyden)= 0.99218E-01
rms(prec ) = 0.11692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.2474 1.3257 1.0915 1.0915 0.9088 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20072.28127555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08460074
PAW double counting = 19000.54005205 -18856.23398626
entropy T*S EENTRO = 0.03938120
eigenvalues EBANDS = -2217.75604286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51949386 eV
energy without entropy = -383.55887505 energy(sigma->0) = -383.53262092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2662264E-01 (-0.2258833E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1591770 magnetization
Broyden mixing:
rms(total) = 0.91199E-01 rms(broyden)= 0.90929E-01
rms(prec ) = 0.10471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.0977 1.8356 1.0620 1.0620 0.7362 0.7362 0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20086.77684896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30711428
PAW double counting = 18982.71973010 -18838.35596265
entropy T*S EENTRO = 0.04562606
eigenvalues EBANDS = -2203.52030686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49287122 eV
energy without entropy = -383.53849728 energy(sigma->0) = -383.50807990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1610917E-01 (-0.1781539E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1542318 magnetization
Broyden mixing:
rms(total) = 0.67935E-01 rms(broyden)= 0.67644E-01
rms(prec ) = 0.80742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.1387 2.1387 1.0974 1.0974 0.7491 0.7491 0.4415 0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20096.47863957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48819627
PAW double counting = 18975.08147689 -18830.69530890
entropy T*S EENTRO = 0.04570075
eigenvalues EBANDS = -2194.00596430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47676205 eV
energy without entropy = -383.52246280 energy(sigma->0) = -383.49199563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1239544E-01 (-0.2196376E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1526132 magnetization
Broyden mixing:
rms(total) = 0.32949E-01 rms(broyden)= 0.32745E-01
rms(prec ) = 0.43776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
2.6255 2.6255 1.1021 1.1021 0.8963 0.8963 0.8702 0.3972 0.3972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20108.85452583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69494400
PAW double counting = 18968.87869390 -18824.46478149
entropy T*S EENTRO = 0.04382519
eigenvalues EBANDS = -2181.85029918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46436661 eV
energy without entropy = -383.50819179 energy(sigma->0) = -383.47897500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2529330E-02 (-0.1290204E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1503849 magnetization
Broyden mixing:
rms(total) = 0.19300E-01 rms(broyden)= 0.19257E-01
rms(prec ) = 0.26747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
2.9626 2.5998 1.1445 1.1445 1.0865 0.9284 0.9284 0.6075 0.4105 0.4105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20127.47328472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96652529
PAW double counting = 18945.46212512 -18801.01144916
entropy T*S EENTRO = 0.04515556
eigenvalues EBANDS = -2163.53868618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46183728 eV
energy without entropy = -383.50699283 energy(sigma->0) = -383.47688913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6293815E-02 (-0.6329022E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1488286 magnetization
Broyden mixing:
rms(total) = 0.19383E-01 rms(broyden)= 0.19368E-01
rms(prec ) = 0.24608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
3.4366 2.5469 1.2083 1.2083 0.9932 0.9932 0.9592 0.7683 0.7683 0.4027
0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20135.48505804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05068160
PAW double counting = 18930.39277304 -18785.93584293
entropy T*S EENTRO = 0.04739330
eigenvalues EBANDS = -2155.62585488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46813109 eV
energy without entropy = -383.51552439 energy(sigma->0) = -383.48392886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7977945E-02 (-0.2955112E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1484511 magnetization
Broyden mixing:
rms(total) = 0.17057E-01 rms(broyden)= 0.16995E-01
rms(prec ) = 0.20756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
3.6558 2.5228 1.2650 1.2650 1.1674 1.0200 1.0200 0.7433 0.7433 0.6325
0.4067 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20142.76152376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10078100
PAW double counting = 18912.71229820 -18768.24713499
entropy T*S EENTRO = 0.05001643
eigenvalues EBANDS = -2148.41832273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47610904 eV
energy without entropy = -383.52612546 energy(sigma->0) = -383.49278118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6317060E-02 (-0.2722718E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1479215 magnetization
Broyden mixing:
rms(total) = 0.12537E-01 rms(broyden)= 0.12519E-01
rms(prec ) = 0.15469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
3.8143 2.5705 1.7236 1.4154 1.1125 1.1125 1.0035 1.0035 0.8266 0.8266
0.6049 0.4057 0.4057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20146.75438012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12750511
PAW double counting = 18910.12323151 -18765.65852698
entropy T*S EENTRO = 0.05085395
eigenvalues EBANDS = -2144.45888637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48242610 eV
energy without entropy = -383.53328005 energy(sigma->0) = -383.49937741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.9301727E-02 (-0.4400056E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1480637 magnetization
Broyden mixing:
rms(total) = 0.17606E-01 rms(broyden)= 0.17561E-01
rms(prec ) = 0.19422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
4.0135 2.4998 1.8006 1.1349 1.1349 1.0018 1.0018 0.7555 0.7555 0.8363
0.8363 0.6422 0.4059 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20150.47546881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13619844
PAW double counting = 18911.76460129 -18767.30003536
entropy T*S EENTRO = 0.04911188
eigenvalues EBANDS = -2140.75391208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49172782 eV
energy without entropy = -383.54083970 energy(sigma->0) = -383.50809845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8583594E-03 (-0.2939015E-03)
number of electron 184.0000043 magnetization
augmentation part 6.1483302 magnetization
Broyden mixing:
rms(total) = 0.88969E-02 rms(broyden)= 0.88579E-02
rms(prec ) = 0.10676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
4.5494 2.4319 2.4319 0.9986 0.9986 1.1224 1.1224 1.0369 0.8410 0.8410
0.8044 0.8044 0.4050 0.4050 0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20150.97937128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14556498
PAW double counting = 18910.19982345 -18765.73436621
entropy T*S EENTRO = 0.05032258
eigenvalues EBANDS = -2140.26061980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49086946 eV
energy without entropy = -383.54119204 energy(sigma->0) = -383.50764366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6252883E-02 (-0.6467761E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1479995 magnetization
Broyden mixing:
rms(total) = 0.96874E-02 rms(broyden)= 0.96808E-02
rms(prec ) = 0.11086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
5.1307 2.6394 2.3790 1.2239 1.2239 1.3583 0.7847 0.7847 1.0066 1.0066
0.8782 0.8782 0.6216 0.4059 0.4059 0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20153.83972440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15771258
PAW double counting = 18911.92145157 -18767.45617919
entropy T*S EENTRO = 0.05023773
eigenvalues EBANDS = -2137.41839745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49712235 eV
energy without entropy = -383.54736008 energy(sigma->0) = -383.51386826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4746324E-02 (-0.6060794E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1480058 magnetization
Broyden mixing:
rms(total) = 0.40588E-02 rms(broyden)= 0.40199E-02
rms(prec ) = 0.48931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
5.7303 2.8048 2.3681 1.4070 1.3347 1.3347 1.0552 1.0552 0.8315 0.8315
0.8652 0.8652 0.5986 0.5986 0.4059 0.4059 0.4903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20155.25849392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15639823
PAW double counting = 18912.90786464 -18768.44176878
entropy T*S EENTRO = 0.04986180
eigenvalues EBANDS = -2136.00350746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50186867 eV
energy without entropy = -383.55173047 energy(sigma->0) = -383.51848927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3967455E-02 (-0.2211422E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1477812 magnetization
Broyden mixing:
rms(total) = 0.51950E-02 rms(broyden)= 0.51906E-02
rms(prec ) = 0.58400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4035
6.2903 2.9315 2.4725 1.6142 1.2554 1.2554 1.2467 1.2467 0.7799 0.7799
0.9797 0.9032 0.9032 0.6569 0.6569 0.4059 0.4059 0.4788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20156.23686651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15430397
PAW double counting = 18914.53094784 -18770.06462026
entropy T*S EENTRO = 0.04971795
eigenvalues EBANDS = -2135.02709592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50583612 eV
energy without entropy = -383.55555407 energy(sigma->0) = -383.52240877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3463759E-02 (-0.1910525E-04)
number of electron 184.0000043 magnetization
augmentation part 6.1478883 magnetization
Broyden mixing:
rms(total) = 0.36609E-02 rms(broyden)= 0.36486E-02
rms(prec ) = 0.40982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
7.0606 3.2994 2.2416 2.2416 1.3107 1.3107 1.2657 1.0547 1.0547 0.7756
0.7756 0.8871 0.8871 0.6820 0.6820 0.6573 0.4059 0.4059 0.4770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20156.90273128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15148410
PAW double counting = 18917.14884461 -18772.68161581
entropy T*S EENTRO = 0.04986170
eigenvalues EBANDS = -2134.36292001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50929988 eV
energy without entropy = -383.55916158 energy(sigma->0) = -383.52592045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1747370E-02 (-0.9365455E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1479243 magnetization
Broyden mixing:
rms(total) = 0.23061E-02 rms(broyden)= 0.23007E-02
rms(prec ) = 0.25908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
7.5079 3.4004 2.2764 2.2764 1.3365 1.3365 1.2799 1.1092 0.7943 0.7943
0.8949 0.8949 0.9558 0.8438 0.8438 0.6748 0.6748 0.4059 0.4059 0.4736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20157.22227209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14821752
PAW double counting = 18917.26367204 -18772.79584184
entropy T*S EENTRO = 0.04988283
eigenvalues EBANDS = -2134.04248252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51104725 eV
energy without entropy = -383.56093008 energy(sigma->0) = -383.52767486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9305946E-03 (-0.5570801E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1478460 magnetization
Broyden mixing:
rms(total) = 0.12376E-02 rms(broyden)= 0.12314E-02
rms(prec ) = 0.14283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
7.5674 3.7365 2.3963 2.3963 1.3875 1.3875 1.2510 1.1406 1.1406 0.7889
0.7889 0.9767 0.9767 0.8568 0.8568 0.7237 0.7237 0.6807 0.4059 0.4059
0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20157.33391647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14673060
PAW double counting = 18916.64913505 -18772.18111277
entropy T*S EENTRO = 0.05002867
eigenvalues EBANDS = -2133.93061975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51197785 eV
energy without entropy = -383.56200652 energy(sigma->0) = -383.52865407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9878817E-03 (-0.4736569E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1477875 magnetization
Broyden mixing:
rms(total) = 0.16057E-02 rms(broyden)= 0.16038E-02
rms(prec ) = 0.17547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
7.8312 4.2627 2.4629 2.4629 2.2929 1.2924 1.2924 1.0792 1.0691 1.0691
0.8056 0.8056 0.9084 0.9084 0.7929 0.7929 0.7048 0.7048 0.7036 0.4059
0.4059 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20157.37477387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14498071
PAW double counting = 18917.07612647 -18772.60828638
entropy T*S EENTRO = 0.05006447
eigenvalues EBANDS = -2133.88885395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51296573 eV
energy without entropy = -383.56303020 energy(sigma->0) = -383.52965389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5054477E-03 (-0.2508536E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1477144 magnetization
Broyden mixing:
rms(total) = 0.92922E-03 rms(broyden)= 0.92621E-03
rms(prec ) = 0.10251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
8.1489 4.8435 2.4825 2.4825 1.9869 1.4858 1.3296 1.3296 1.0165 1.0165
0.8033 0.8033 0.8733 0.8733 0.9492 0.9492 0.8014 0.8014 0.6964 0.6964
0.4059 0.4059 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20157.43068045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14438050
PAW double counting = 18917.00728821 -18772.53966018
entropy T*S EENTRO = 0.05000112
eigenvalues EBANDS = -2133.83257720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51347118 eV
energy without entropy = -383.56347229 energy(sigma->0) = -383.53013822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2050474E-03 (-0.1162602E-05)
number of electron 184.0000043 magnetization
augmentation part 6.1477527 magnetization
Broyden mixing:
rms(total) = 0.49966E-03 rms(broyden)= 0.49537E-03
rms(prec ) = 0.55409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
8.2053 5.0519 2.5119 2.5119 2.0379 2.0379 1.3267 1.3267 1.0722 1.0722
0.8055 0.8055 0.8447 0.8447 1.0248 0.8484 0.8484 0.8411 0.8209 0.7206
0.7206 0.4059 0.4059 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20157.45047149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14363134
PAW double counting = 18916.96387813 -18772.49619546
entropy T*S EENTRO = 0.04996936
eigenvalues EBANDS = -2133.81226493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51367622 eV
energy without entropy = -383.56364559 energy(sigma->0) = -383.53033268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1266510E-03 (-0.5624758E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1477728 magnetization
Broyden mixing:
rms(total) = 0.23284E-03 rms(broyden)= 0.23198E-03
rms(prec ) = 0.27233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
8.4083 5.3503 2.9231 2.6723 2.0233 2.0233 1.3291 1.3291 1.0524 1.0524
0.8049 0.8049 1.0409 1.0409 0.8461 0.8461 0.9029 0.9029 0.7666 0.7666
0.7221 0.7221 0.4059 0.4059 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20157.48418553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14376923
PAW double counting = 18916.71476041 -18772.24718877
entropy T*S EENTRO = 0.04999654
eigenvalues EBANDS = -2133.77873156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51380288 eV
energy without entropy = -383.56379941 energy(sigma->0) = -383.53046839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7311841E-04 (-0.2923711E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1477828 magnetization
Broyden mixing:
rms(total) = 0.20048E-03 rms(broyden)= 0.20021E-03
rms(prec ) = 0.22545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
8.4247 5.7484 3.1261 2.2610 2.2610 1.7118 1.7118 1.3518 1.3518 1.0984
1.0984 0.8051 0.8051 1.0678 0.9475 0.9475 0.8252 0.8252 0.8051 0.8051
0.8223 0.7199 0.7199 0.4059 0.4059 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20157.50075580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14381554
PAW double counting = 18916.48546520 -18772.01784227
entropy T*S EENTRO = 0.04999937
eigenvalues EBANDS = -2133.76233485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51387599 eV
energy without entropy = -383.56387536 energy(sigma->0) = -383.53054245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3496324E-04 (-0.1354377E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1477776 magnetization
Broyden mixing:
rms(total) = 0.15975E-03 rms(broyden)= 0.15957E-03
rms(prec ) = 0.17923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6261
8.6222 6.0111 3.4218 2.3038 2.3038 1.9539 1.9539 1.3038 1.3038 1.1050
1.1050 0.8051 0.8051 1.1215 1.1215 0.8297 0.8297 1.0308 0.4059 0.4059
0.8243 0.8243 0.7998 0.7998 0.7192 0.7192 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20157.50513401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14391646
PAW double counting = 18916.62389500 -18772.15622010
entropy T*S EENTRO = 0.04999927
eigenvalues EBANDS = -2133.75814439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51391096 eV
energy without entropy = -383.56391023 energy(sigma->0) = -383.53057738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3080497E-04 (-0.1248338E-06)
number of electron 184.0000043 magnetization
augmentation part 6.1477787 magnetization
Broyden mixing:
rms(total) = 0.19916E-03 rms(broyden)= 0.19900E-03
rms(prec ) = 0.22221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
8.7092 6.2374 3.6166 2.4976 2.4679 2.4679 1.4777 1.4777 1.2564 1.0768
1.0768 1.1711 1.1711 0.8049 0.8049 0.8290 0.8290 0.9769 0.9769 0.8679
0.8679 0.4059 0.4059 0.7543 0.7543 0.7137 0.7137 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20157.51427805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14393855
PAW double counting = 18916.64069072 -18772.17302064
entropy T*S EENTRO = 0.05000283
eigenvalues EBANDS = -2133.74905199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51394176 eV
energy without entropy = -383.56394459 energy(sigma->0) = -383.53060937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8283096E-05 (-0.4925014E-07)
number of electron 184.0000043 magnetization
augmentation part 6.1477787 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.84607122
-Hartree energ DENC = -20157.51541953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14389180
PAW double counting = 18916.63629431 -18772.16864877
entropy T*S EENTRO = 0.05000170
eigenvalues EBANDS = -2133.74784636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51395005 eV
energy without entropy = -383.56395175 energy(sigma->0) = -383.53061728
--------------------------------------------------------------------------------------------------------
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 -57.5917 2 -57.4301 3 -57.9720 4 -57.6496 5 -57.5659
6 -58.0261 7 -93.0746 8 -93.5279 9 -93.0593 10 -92.7945
11 -92.7827 12 -93.1751 13 -93.5769 14 -93.1393 15 -92.8336
16 -92.8020 17 -79.3761 18 -79.7206 19 -80.4369 20 -80.2502
21 -79.4975 22 -79.8103 23 -80.5024 24 -80.2945 25 -71.9846
26 -72.2372 27 -72.2553 28 -71.9489 29 -72.1630 30 -72.3427
31 -41.7071 32 -41.6139 33 -43.4191 34 -41.2266 35 -41.1824
36 -41.2859 37 -41.7690 38 -41.8042 39 -41.7405 40 -44.7583
41 -44.6920 42 -39.7617 43 -39.7338 44 -39.6981 45 -39.7705
46 -39.7297 47 -39.8114 48 -42.9293 49 -42.9456 50 -42.9222
51 -42.9692 52 -41.7667 53 -41.6778 54 -43.5361 55 -41.3701
56 -41.3067 57 -41.4452 58 -41.8217 59 -41.8511 60 -41.7993
61 -44.8253 62 -44.7373 63 -39.9205 64 -39.8496 65 -39.8552
66 -39.8384 67 -39.7502 68 -39.8082 69 -42.9190 70 -42.9255
71 -43.0480 72 -43.0629
E-fermi : -5.1940 XC(G=0): -1.0397 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0637 2.00000
2 -25.0116 2.00000
3 -24.5122 2.00000
4 -24.4554 2.00000
5 -24.1533 2.00000
6 -24.0703 2.00000
7 -23.6442 2.00000
8 -23.5379 2.00000
9 -20.5273 2.00000
10 -20.5125 2.00000
11 -20.3430 2.00000
12 -20.3256 2.00000
13 -19.5585 2.00000
14 -19.5433 2.00000
15 -17.2966 2.00000
16 -17.2338 2.00000
17 -16.7994 2.00000
18 -16.7060 2.00000
19 -16.3915 2.00000
20 -16.2820 2.00000
21 -13.7137 2.00000
22 -13.5980 2.00000
23 -13.3719 2.00000
24 -13.2363 2.00000
25 -12.8131 2.00000
26 -12.7721 2.00000
27 -12.5627 2.00000
28 -12.5168 2.00000
29 -12.2680 2.00000
30 -12.1423 2.00000
31 -11.7060 2.00000
32 -11.6295 2.00000
33 -11.4548 2.00000
34 -11.3612 2.00000
35 -11.3197 2.00000
36 -11.3126 2.00000
37 -10.5643 2.00000
38 -10.5220 2.00000
39 -10.2444 2.00000
40 -10.1810 2.00000
41 -10.0078 2.00000
42 -9.9298 2.00000
43 -9.8543 2.00000
44 -9.7894 2.00000
45 -9.6613 2.00000
46 -9.6308 2.00000
47 -9.5589 2.00000
48 -9.4870 2.00000
49 -9.4583 2.00000
50 -9.3902 2.00000
51 -9.2726 2.00000
52 -9.1711 2.00000
53 -9.1601 2.00000
54 -9.0993 2.00000
55 -9.0864 2.00000
56 -8.9521 2.00000
57 -8.8004 2.00000
58 -8.7268 2.00000
59 -8.6496 2.00000
60 -8.6369 2.00000
61 -8.4759 2.00000
62 -8.4509 2.00000
63 -8.2268 2.00000
64 -8.1981 2.00000
65 -8.1044 2.00000
66 -8.0789 2.00000
67 -7.9335 2.00000
68 -7.9288 2.00000
69 -7.8594 2.00000
70 -7.7960 2.00000
71 -7.5338 2.00000
72 -7.4725 2.00000
73 -7.4291 2.00000
74 -7.3560 2.00000
75 -7.1998 2.00000
76 -7.1037 2.00000
77 -7.0779 2.00000
78 -7.0464 2.00000
79 -6.8769 2.00000
80 -6.8612 2.00000
81 -6.7681 2.00000
82 -6.7366 2.00000
83 -6.7067 2.00000
84 -6.5728 2.00000
85 -6.1004 2.00000
86 -6.0440 2.00000
87 -5.9612 2.00000
88 -5.9008 2.00001
89 -5.4036 2.05888
90 -5.4016 2.05728
91 -5.3515 1.97370
92 -5.3313 1.91013
93 -0.8346 -0.00000
94 -0.7690 -0.00000
95 -0.3733 -0.00000
96 -0.3476 -0.00000
97 -0.2081 -0.00000
98 -0.1103 -0.00000
99 -0.0660 -0.00000
100 -0.0434 -0.00000
101 0.1394 0.00000
102 0.2359 0.00000
103 0.2837 0.00000
104 0.3336 0.00000
105 0.3713 0.00000
106 0.4066 0.00000
107 0.5089 0.00000
108 0.5212 0.00000
109 0.5407 0.00000
110 0.5972 0.00000
111 0.6346 0.00000
112 0.6595 0.00000
113 0.6696 0.00000
114 0.6967 0.00000
115 0.7487 0.00000
116 0.7563 0.00000
117 0.7992 0.00000
118 0.8154 0.00000
119 0.8281 0.00000
120 0.8424 0.00000
121 0.9039 0.00000
122 0.9153 0.00000
123 0.9230 0.00000
124 1.0291 0.00000
125 1.0480 0.00000
126 1.0784 0.00000
127 1.0981 0.00000
128 1.1118 0.00000
129 1.1400 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.203 -0.038 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -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 -0.018 -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 5065.20064 3577.18572 5158.44683 590.30586 -452.96785 1366.44792
Hartree 7063.00144 5705.13799 7389.37535 491.87594 -379.88035 1323.45097
E(xc) -723.80957 -724.02754 -723.84815 0.27868 -0.29822 -0.11405
Local -14120.07984-11271.27737-14514.81105 -1074.21835 811.16568 -2691.71568
n-local -65.33322 -63.01829 -64.65777 0.02912 -0.27665 -1.21332
augment 10.97014 10.21010 10.07260 -0.36046 1.46890 -0.06201
Kinetic 2745.99502 2741.93208 2721.35541 -7.71974 20.72387 3.24245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2926350 -11.0945717 -11.3040378 0.1910516 -0.0646224 0.0362876
in kB -2.0103115 -1.9750524 -2.0123415 0.0340109 -0.0115041 0.0064599
external PRESSURE = -1.9992351 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
-----------------------------------------------------------------------------------------------
0.934E+02 -.310E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.250E-03 -.671E-04 0.155E-03
0.522E+02 0.182E+03 0.273E+02 -.519E+02 -.179E+03 -.271E+02 -.314E+00 -.303E+01 -.269E+00 0.296E-03 0.821E-04 0.134E-03
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.244E+00 0.186E-03 0.670E-04 0.462E-04
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.173E+00 0.258E+01 -.129E-03 0.163E-03 -.113E-03
0.883E+02 -.526E+02 -.857E+02 -.854E+02 0.521E+02 0.844E+02 -.286E+01 0.551E+00 0.125E+01 -.481E-03 0.273E-03 -.220E-03
0.562E+02 -.147E+03 -.630E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.167E+01 0.125E+01 -.128E-03 -.115E-03 0.534E-04
0.786E+02 0.546E+02 -.168E+01 -.808E+02 -.565E+02 0.933E-01 0.217E+01 0.182E+01 0.158E+01 0.337E-03 -.454E-04 0.220E-03
0.112E+03 0.230E+02 -.218E+02 -.112E+03 -.259E+02 0.235E+02 0.152E+00 0.287E+01 -.164E+01 0.153E-03 -.659E-04 0.974E-04
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.244E+01 0.118E+01 0.646E-03 -.611E-03 0.452E-03
-.611E+02 0.938E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.162E+01 0.999E+00 0.873E+00 -.732E-03 0.493E-03 0.297E-03
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-.238E+02 -.478E+02 -.467E+02 0.221E+02 0.505E+02 0.471E+02 0.175E+01 -.277E+01 -.369E+00 -.197E-03 0.292E-03 -.275E-03
-.371E+02 -.868E+02 -.564E+02 0.350E+02 0.864E+02 0.590E+02 0.206E+01 0.418E+00 -.262E+01 -.127E-03 -.152E-04 -.358E-04
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.196E+01 0.220E+01 0.148E+01 0.453E-03 0.422E-03 -.762E-03
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.181E+01 0.329E+00 0.160E+01 -.384E-03 -.260E-03 -.580E-03
0.831E+02 0.107E+03 -.976E+02 -.844E+02 -.107E+03 0.995E+02 0.138E+01 0.198E+00 -.198E+01 -.141E-02 -.189E-03 -.111E-02
-.933E+02 -.652E+02 0.260E+03 0.129E+03 0.625E+02 -.270E+03 -.360E+02 0.265E+01 0.104E+02 0.355E-03 -.126E-03 0.169E-03
0.661E+02 -.555E+02 -.104E+03 -.730E+02 0.526E+02 0.121E+03 0.690E+01 0.294E+01 -.176E+02 0.919E-03 -.268E-03 0.523E-03
0.582E+02 -.111E+03 0.243E+03 -.245E+02 0.102E+03 -.241E+03 -.338E+02 0.883E+01 -.163E+01 0.251E-03 -.139E-03 -.283E-04
0.227E+03 -.228E+03 -.518E+02 -.211E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.852E+01 0.207E-03 -.122E-03 0.211E-03
-.201E+02 0.263E+02 0.288E+03 0.501E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 -.307E-03 0.196E-03 -.308E-03
-.193E+03 0.455E+02 -.831E+02 0.198E+03 -.436E+02 0.978E+02 -.536E+01 -.183E+01 -.148E+02 0.619E-05 0.816E-03 -.820E-03
-.796E+02 -.116E+03 0.249E+03 0.691E+02 0.827E+02 -.254E+03 0.105E+02 0.328E+02 0.561E+01 -.160E-03 -.159E-03 -.188E-03
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.466E+01 -.263E+02 0.139E+02 0.234E+02 -.141E-03 -.120E-03 -.193E-04
-.184E+02 0.484E+02 -.595E+01 0.183E+02 -.501E+02 0.631E+01 0.938E-01 0.162E+01 -.363E+00 0.159E-03 0.214E-03 0.396E-03
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.114E+01 0.153E+02 -.309E+01 0.132E-03 -.828E-04 -.304E-03
-.130E+02 -.120E+03 0.601E+02 -.758E+00 0.121E+03 -.647E+02 0.138E+02 -.185E+00 0.465E+01 -.119E-02 -.174E-03 -.121E-03
-.285E+02 0.124E+03 0.290E+00 0.275E+02 -.124E+03 0.142E+00 0.107E+01 0.625E+00 -.423E+00 -.355E-03 0.265E-04 -.141E-02
-.603E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.133E+02 0.530E+01 -.608E+01 0.444E-03 0.329E-03 -.695E-03
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.116E+01 0.589E+01 0.239E-04 -.124E-03 -.191E-03
0.428E+02 0.278E+02 -.718E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.554E-04 -.452E-05 0.561E-04
0.789E+01 -.737E+02 -.428E+02 -.676E+01 0.785E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.577E-04 -.182E-04 0.502E-04
0.442E+02 -.463E+02 0.773E+02 -.503E+02 0.497E+02 -.812E+02 0.614E+01 -.335E+01 0.395E+01 0.415E-04 -.129E-04 -.892E-05
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.790E-04 0.251E-04 0.467E-04
-.375E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.466E+01 0.190E+01 0.197E+01 0.768E-04 0.190E-04 0.339E-04
0.482E+02 0.581E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.553E-04 -.106E-05 0.115E-05
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.331E-04 0.100E-04 -.453E-05
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.349E-04 0.166E-04 0.309E-04
0.188E+01 0.677E+02 0.277E+02 0.137E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.483E-04 0.121E-04 0.579E-06
0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.643E+02 -.988E+02 0.457E+01 -.402E+01 0.565E+01 0.210E-04 -.569E-05 -.405E-04
0.112E+03 0.320E+00 -.449E+02 -.119E+03 -.219E+01 0.482E+02 0.736E+01 0.187E+01 -.336E+01 0.496E-05 -.158E-04 0.507E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.351E+02 -.509E+02 -.102E+01 -.867E+00 0.286E+01 0.812E-04 -.931E-04 0.134E-03
0.638E+01 -.625E+02 -.269E+02 -.644E+01 0.649E+02 0.288E+02 0.604E-01 -.245E+01 -.189E+01 0.801E-04 -.173E-03 0.233E-04
-.168E+02 0.409E+02 -.858E+01 0.183E+02 -.431E+02 0.102E+02 -.148E+01 0.214E+01 -.159E+01 -.240E-03 0.148E-03 -.598E-04
-.894E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.729E+00 0.299E+01 -.993E-04 0.968E-04 0.171E-03
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.208E+00 0.195E+01 0.205E+01 0.125E+01 0.792E-04 0.180E-03 0.513E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 -.144E-03 0.183E-03 -.106E-03
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 0.357E-03 -.102E-03 0.106E-04
-.197E+02 -.433E+02 -.780E+02 0.231E+02 0.475E+02 0.827E+02 -.337E+01 -.421E+01 -.473E+01 -.149E-03 -.190E-03 -.297E-03
-.452E+02 -.386E+02 0.669E+02 0.499E+02 0.407E+02 -.718E+02 -.478E+01 -.216E+01 0.493E+01 -.315E-03 -.108E-03 0.180E-03
-.570E+01 -.538E+02 -.598E+02 0.687E+01 0.570E+02 0.661E+02 -.116E+01 -.319E+01 -.633E+01 -.201E-03 -.173E-03 -.263E-03
-.194E+02 -.998E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.547E+00 -.100E+00 -.523E+01 -.363E-04 0.601E-04 0.349E-05
-.926E+02 0.163E+02 -.779E+01 0.975E+02 -.181E+02 0.695E+01 -.489E+01 0.182E+01 0.845E+00 -.118E-04 0.326E-04 -.363E-04
-.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.289E+01 -.497E-04 -.107E-04 -.309E-04
0.163E+02 -.335E+01 -.799E+02 -.163E+02 0.236E+01 0.852E+02 0.327E-01 0.994E+00 -.528E+01 -.125E-03 0.106E-03 -.168E-04
0.465E+02 0.254E+02 0.760E+01 -.498E+02 -.290E+02 -.993E+01 0.326E+01 0.364E+01 0.233E+01 -.187E-03 0.584E-04 -.907E-04
0.424E+02 -.632E+02 -.926E+01 -.446E+02 0.680E+02 0.848E+01 0.214E+01 -.482E+01 0.779E+00 -.113E-03 0.214E-04 -.341E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 -.304E-04 -.548E-04 0.211E-04
0.472E+01 -.349E+02 -.734E+02 -.448E+01 0.355E+02 0.787E+02 -.231E+00 -.556E+00 -.532E+01 -.353E-04 -.168E-04 0.249E-04
0.626E+02 -.139E+02 -.374E+00 -.674E+02 0.116E+02 -.729E+00 0.474E+01 0.232E+01 0.110E+01 -.351E-04 -.235E-04 0.973E-05
-.347E+02 -.887E+02 0.866E+02 0.367E+02 0.950E+02 -.916E+02 -.203E+01 -.628E+01 0.504E+01 -.229E-04 -.299E-04 -.385E-04
-.367E+02 -.900E+02 -.711E+02 0.370E+02 0.961E+02 0.768E+02 -.345E+00 -.604E+01 -.569E+01 -.208E-04 -.196E-04 0.201E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.723E+00 0.158E+00 0.298E+01 0.480E-04 0.391E-04 -.986E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.844E+00 -.171E+01 0.174E-03 0.268E-04 -.160E-03
0.383E+02 0.423E+02 -.574E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.982E+00 -.147E-03 -.269E-04 -.901E-04
0.821E+01 0.474E+00 0.514E+02 -.875E+01 0.132E+01 -.539E+02 0.540E+00 -.179E+01 0.249E+01 -.952E-04 0.362E-04 -.731E-04
0.395E+02 -.359E+01 -.262E+02 -.418E+02 0.559E+01 0.264E+02 0.231E+01 -.201E+01 -.195E+00 -.363E-03 0.148E-03 -.156E-03
0.196E+02 0.561E+02 -.245E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.390E+00 -.228E-03 -.202E-03 -.135E-03
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.166E+01 0.148E-03 0.831E-03 0.162E-03
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.611E+02 0.460E+02 -.567E+01 0.414E+01 -.147E+01 0.667E-03 -.442E-03 0.119E-03
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 0.178E-05 -.112E-04 -.806E-05
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.194E+01 0.539E+01 -.431E+01 -.698E-05 -.140E-04 -.564E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.587E+02 -.318E+02 -.142E-13 -.327E-12 0.448E-12 -.395E+02 0.586E+02 0.318E+02 -.153E-02 0.185E-02 -.509E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07539 10.58403 4.58463 0.001806 0.000731 -0.000335
7.63421 7.98012 3.85250 -0.002366 -0.004072 0.001245
3.72797 9.15939 3.10380 0.000360 0.002810 0.000617
19.73038 12.73341 7.60525 0.000749 0.001963 -0.000265
16.83227 11.57847 7.62312 -0.002631 -0.000811 0.002753
18.23213 15.47525 7.60325 -0.000648 0.001428 -0.003627
7.69300 9.84373 3.95732 -0.003677 -0.006736 -0.002633
4.67449 10.75329 3.36993 0.002623 -0.000467 -0.002122
10.43731 10.82745 5.09824 0.003331 0.011006 -0.005138
13.11299 9.53860 5.11071 0.005996 -0.003089 0.002337
10.86848 8.48588 6.96450 0.001024 -0.006841 0.004551
18.54586 11.45620 6.88703 -0.000212 0.004826 0.004178
19.65928 14.46596 6.93186 0.012249 0.005892 -0.001363
19.45589 8.40418 6.83308 0.001063 -0.000590 0.002943
17.50814 6.37635 5.77653 -0.006220 0.000357 0.005912
17.35507 7.29305 8.70168 0.003116 0.000102 -0.010530
8.07082 10.50610 2.49037 0.000426 -0.005262 -0.008683
8.89336 10.24775 5.02087 0.002734 -0.002746 -0.000540
5.40944 11.26865 1.95510 -0.004863 -0.001033 -0.001351
3.61472 11.97615 3.77497 -0.000816 -0.001109 0.005920
18.47872 11.62123 5.24218 -0.000517 -0.002368 0.002745
19.13849 9.96154 7.25187 0.004698 0.001595 0.003648
19.53448 14.24986 5.27472 0.007389 -0.001440 -0.000196
21.08720 15.29469 7.16684 -0.006388 0.005819 -0.000906
11.48010 9.57034 5.72349 0.005249 -0.000346 0.000775
9.99383 9.24139 8.24569 -0.000142 -0.000634 0.001910
13.77278 11.13286 5.20377 0.006277 -0.002592 -0.004325
18.09517 7.36039 7.10414 -0.003734 0.001630 0.008062
18.41051 7.66852 10.00616 -0.002718 0.001790 0.003959
18.55902 5.12221 5.21711 -0.004335 -0.000266 0.001320
5.72671 10.01162 5.46162 0.000785 0.003612 -0.001835
6.31081 11.60082 4.94690 0.000579 -0.000902 -0.003549
7.30527 10.90864 2.02886 -0.000381 -0.000761 -0.001252
7.47951 7.52009 4.83998 -0.002388 -0.002695 0.001787
8.58578 7.59938 3.45109 -0.001855 -0.002270 0.000472
6.83083 7.63843 3.18212 -0.001372 -0.000755 -0.000052
2.93251 9.28352 2.35298 -0.000977 0.001989 -0.000269
3.26190 8.80485 4.03665 -0.003016 0.001623 0.000772
4.40002 8.36310 2.74963 -0.003090 -0.002304 -0.000126
4.85461 11.73217 1.30794 -0.000680 0.000537 0.001082
2.76281 11.72868 4.16520 0.003444 -0.003178 0.000166
10.92919 11.22803 3.75015 0.001000 -0.000363 0.005701
10.40297 12.00484 6.01424 -0.002127 -0.005255 -0.002750
13.83258 8.48940 5.89885 -0.002419 -0.001412 -0.002564
13.17568 9.19209 3.65879 -0.000910 0.000396 0.001690
9.92399 7.50277 6.36057 0.002156 0.000477 -0.002859
12.05232 7.80057 7.55401 -0.000141 0.000530 -0.002047
9.04531 9.57106 8.08157 -0.004401 -0.003733 -0.004145
10.47348 9.84987 8.90563 -0.002882 0.000399 -0.001491
14.45807 11.43179 4.51318 -0.000213 -0.002457 0.002266
13.94817 11.57661 6.10237 0.004162 0.000829 0.004552
19.60715 12.76393 8.70152 0.001722 0.003307 0.001314
20.75258 12.35834 7.41824 -0.000085 0.005592 -0.002586
18.84665 12.46875 4.91422 0.001279 -0.000509 0.000770
16.83603 11.37998 8.70549 -0.003192 0.002007 -0.000090
16.16981 10.83961 7.14637 0.000993 -0.000942 0.004485
16.39888 12.57753 7.46002 -0.000837 -0.003545 0.000459
18.20951 16.48373 7.16238 -0.001200 0.004021 -0.000595
18.29408 15.58550 8.69739 0.002040 0.001699 -0.001437
17.27014 14.99202 7.37571 -0.005032 0.001526 0.000748
19.77255 14.99876 4.70563 0.004325 0.000405 -0.000988
21.09845 15.99444 7.83722 -0.002121 0.001597 0.001221
19.80141 8.30245 5.38175 0.001655 0.001979 0.002246
20.63114 7.99556 7.65507 0.001480 -0.000207 0.002837
16.25477 5.73620 6.26944 0.002318 0.006205 -0.000864
17.26339 7.23281 4.58270 -0.000690 0.004172 -0.003071
16.23840 8.28021 8.79470 -0.003452 -0.006440 0.001552
16.83964 5.90420 8.87675 0.003207 -0.005449 -0.000950
18.60820 8.64060 10.22928 -0.002880 0.002315 -0.002328
19.22163 7.08725 10.20269 0.001821 -0.001494 0.001698
19.29694 5.34311 4.55260 -0.001678 0.000570 -0.005606
18.84497 4.36575 5.83489 -0.004772 -0.000660 -0.005228
-----------------------------------------------------------------------------------
total drift: 0.000168 -0.016938 -0.004524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5139500453 eV
energy without entropy= -383.5639517464 energy(sigma->0) = -383.53061728
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.493 0.013 2.178
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.960
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
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 0.152
45 0.151 0.001 0.000 0.152
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 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.152 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 0.152
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 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 720.857
User time (sec): 636.486
System time (sec): 84.371
Elapsed time (sec): 721.578
Maximum memory used (kb): 1305020.
Average memory used (kb): N/A
Minor page faults: 401982
Major page faults: 0
Voluntary context switches: 13429