iterations/neb0_image08_iter66_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 11:48:55
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 0.226 0.524 0.346- 31 1.10 32 1.11 8 1.83 7 1.85
2 0.280 0.394 0.300- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.150 0.453 0.248- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.658 0.650 0.467- 53 1.09 52 1.10 13 1.91 12 1.96
5 0.573 0.581 0.539- 55 1.07 57 1.07 56 1.15 12 1.92
6 0.585 0.775 0.464- 59 1.10 60 1.10 58 1.10 13 1.91
7 0.278 0.487 0.305- 17 1.66 18 1.66 1 1.85 2 1.86
8 0.181 0.534 0.266- 20 1.66 19 1.68 1 1.83 3 1.87
9 0.364 0.533 0.380- 43 1.47 42 1.50 18 1.65 25 1.76
10 0.442 0.467 0.332- 44 1.49 45 1.60 25 1.80 27 1.88
11 0.384 0.414 0.503- 46 1.46 47 1.48 26 1.72 25 1.77
12 0.614 0.579 0.442- 22 1.66 21 1.70 5 1.92 4 1.96
13 0.638 0.733 0.418- 24 1.65 23 1.66 4 1.91 6 1.91
14 0.628 0.422 0.415- 64 1.46 63 1.50 22 1.63 28 1.77
15 0.558 0.325 0.346- 66 1.49 65 1.50 30 1.74 28 1.75
16 0.555 0.369 0.541- 67 1.49 68 1.51 29 1.72 28 1.79
17 0.293 0.516 0.206- 33 0.98 7 1.66
18 0.310 0.514 0.387- 9 1.65 7 1.66
19 0.206 0.561 0.173- 40 0.97 8 1.68
20 0.145 0.594 0.295- 41 0.97 8 1.66
21 0.582 0.594 0.351- 54 0.98 12 1.70
22 0.633 0.501 0.441- 14 1.63 12 1.66
23 0.630 0.719 0.310- 61 0.97 13 1.66
24 0.679 0.788 0.428- 62 0.97 13 1.65
25 0.394 0.460 0.404- 9 1.76 11 1.77 10 1.80
26 0.359 0.457 0.589- 49 1.02 48 1.02 11 1.72
27 0.433 0.555 0.290- 51 1.05 50 1.06 10 1.88
28 0.578 0.376 0.432- 15 1.75 14 1.77 16 1.79
29 0.591 0.386 0.627- 70 1.00 69 1.00 16 1.72
30 0.592 0.261 0.305- 71 1.03 72 1.03 15 1.74
31 0.216 0.496 0.406- 1 1.10
32 0.237 0.574 0.370- 1 1.11
33 0.270 0.541 0.176- 17 0.98
34 0.275 0.371 0.365- 2 1.10
35 0.312 0.375 0.273- 2 1.10
36 0.254 0.376 0.254- 2 1.10
37 0.123 0.460 0.198- 3 1.10
38 0.135 0.437 0.311- 3 1.10
39 0.172 0.413 0.225- 3 1.10
40 0.187 0.583 0.129- 19 0.97
41 0.117 0.579 0.322- 20 0.97
42 0.369 0.553 0.284- 9 1.50
43 0.374 0.589 0.439- 9 1.47
44 0.483 0.462 0.388- 10 1.49
45 0.445 0.407 0.262- 10 1.60
46 0.353 0.361 0.480- 11 1.46
47 0.425 0.387 0.542- 11 1.48
48 0.326 0.474 0.583- 26 1.02
49 0.375 0.486 0.634- 26 1.02
50 0.461 0.579 0.314- 27 1.06
51 0.405 0.587 0.293- 27 1.05
52 0.651 0.652 0.539- 4 1.10
53 0.694 0.649 0.468- 4 1.09
54 0.593 0.623 0.302- 21 0.98
55 0.584 0.610 0.594- 5 1.07
56 0.568 0.528 0.568- 5 1.15
57 0.541 0.593 0.511- 5 1.07
58 0.583 0.825 0.434- 6 1.10
59 0.585 0.783 0.536- 6 1.10
60 0.553 0.751 0.448- 6 1.10
61 0.632 0.756 0.267- 23 0.97
62 0.680 0.814 0.482- 24 0.97
63 0.634 0.416 0.317- 14 1.50
64 0.665 0.395 0.467- 14 1.46
65 0.517 0.292 0.377- 15 1.50
66 0.549 0.367 0.265- 15 1.49
67 0.518 0.418 0.557- 16 1.49
68 0.536 0.299 0.550- 16 1.51
69 0.595 0.434 0.643- 29 1.00
70 0.619 0.359 0.641- 29 1.00
71 0.616 0.272 0.260- 30 1.03
72 0.601 0.221 0.344- 30 1.03
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)
0.226055110 0.524461810 0.346061250
0.280119720 0.393642780 0.299559720
0.149999870 0.453425080 0.247919860
0.657612260 0.649761100 0.466878190
0.572527750 0.580655060 0.538988250
0.585490390 0.774579840 0.463957030
0.278479900 0.486722730 0.304624750
0.180521760 0.533744600 0.266194090
0.363619710 0.533118480 0.379580020
0.441820880 0.467397170 0.332371990
0.383690330 0.414240020 0.503298930
0.614182310 0.579193250 0.441640070
0.638274680 0.733171310 0.418299910
0.627848570 0.422365980 0.415182550
0.558272590 0.325372270 0.346020180
0.554933310 0.368578460 0.541422210
0.293383150 0.516476080 0.206064720
0.310354650 0.513810740 0.387210950
0.205753040 0.561358260 0.173331220
0.145055390 0.593841780 0.295456440
0.581827630 0.593960230 0.350764500
0.632957500 0.501076970 0.440771020
0.630002430 0.719277760 0.310127020
0.678754120 0.788333940 0.427690330
0.393867690 0.459743890 0.404246140
0.358507770 0.457085830 0.589197890
0.432618770 0.554563790 0.289798670
0.578231820 0.376125290 0.432087880
0.591373770 0.385809750 0.626580260
0.591868960 0.261275220 0.305366940
0.216293980 0.495986650 0.405773950
0.236737280 0.574297780 0.369731740
0.269526650 0.540618880 0.175528910
0.274853510 0.370531640 0.365271490
0.311989500 0.374935190 0.272978410
0.253664250 0.376277330 0.254320960
0.123484050 0.459608360 0.198070930
0.134615520 0.436676420 0.310870170
0.172246470 0.413043690 0.225192350
0.187055750 0.582758380 0.129154960
0.117295860 0.579267070 0.321673050
0.368648190 0.552559430 0.283811090
0.374297080 0.588904600 0.439375720
0.482670410 0.462413870 0.388091370
0.444989020 0.407400620 0.261731510
0.352909960 0.360557740 0.479960910
0.425486920 0.387233080 0.541662130
0.326471510 0.473728630 0.582815900
0.374787090 0.486331930 0.634485430
0.461382550 0.579260200 0.314113100
0.405047170 0.587147020 0.292948460
0.651486420 0.652229420 0.539375110
0.693818810 0.648973150 0.467892560
0.592599950 0.622776620 0.302476560
0.584160360 0.609553630 0.593897860
0.568236120 0.527915530 0.568023860
0.540687170 0.592833230 0.510667340
0.583128520 0.824952890 0.434092220
0.585134960 0.782861770 0.536322020
0.553269970 0.751155110 0.447752720
0.632342030 0.755518780 0.267365850
0.679942680 0.814407690 0.482148790
0.634455280 0.415673760 0.316501600
0.664717540 0.394745870 0.467377480
0.516579530 0.291533110 0.377198150
0.549199930 0.366770800 0.265055110
0.518448110 0.417680480 0.556842730
0.536375040 0.298761490 0.549889300
0.594751780 0.434009060 0.643405030
0.618610110 0.359254430 0.641491400
0.616383060 0.271869500 0.259736370
0.600892020 0.221118640 0.344040400
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)
0.22605511 0.52446181 0.34606125
0.28011972 0.39364278 0.29955972
0.14999987 0.45342508 0.24791986
0.65761226 0.64976110 0.46687819
0.57252775 0.58065506 0.53898825
0.58549039 0.77457984 0.46395703
0.27847990 0.48672273 0.30462475
0.18052176 0.53374460 0.26619409
0.36361971 0.53311848 0.37958002
0.44182088 0.46739717 0.33237199
0.38369033 0.41424002 0.50329893
0.61418231 0.57919325 0.44164007
0.63827468 0.73317131 0.41829991
0.62784857 0.42236598 0.41518255
0.55827259 0.32537227 0.34602018
0.55493331 0.36857846 0.54142221
0.29338315 0.51647608 0.20606472
0.31035465 0.51381074 0.38721095
0.20575304 0.56135826 0.17333122
0.14505539 0.59384178 0.29545644
0.58182763 0.59396023 0.35076450
0.63295750 0.50107697 0.44077102
0.63000243 0.71927776 0.31012702
0.67875412 0.78833394 0.42769033
0.39386769 0.45974389 0.40424614
0.35850777 0.45708583 0.58919789
0.43261877 0.55456379 0.28979867
0.57823182 0.37612529 0.43208788
0.59137377 0.38580975 0.62658026
0.59186896 0.26127522 0.30536694
0.21629398 0.49598665 0.40577395
0.23673728 0.57429778 0.36973174
0.26952665 0.54061888 0.17552891
0.27485351 0.37053164 0.36527149
0.31198950 0.37493519 0.27297841
0.25366425 0.37627733 0.25432096
0.12348405 0.45960836 0.19807093
0.13461552 0.43667642 0.31087017
0.17224647 0.41304369 0.22519235
0.18705575 0.58275838 0.12915496
0.11729586 0.57926707 0.32167305
0.36864819 0.55255943 0.28381109
0.37429708 0.58890460 0.43937572
0.48267041 0.46241387 0.38809137
0.44498902 0.40740062 0.26173151
0.35290996 0.36055774 0.47996091
0.42548692 0.38723308 0.54166213
0.32647151 0.47372863 0.58281590
0.37478709 0.48633193 0.63448543
0.46138255 0.57926020 0.31411310
0.40504717 0.58714702 0.29294846
0.65148642 0.65222942 0.53937511
0.69381881 0.64897315 0.46789256
0.59259995 0.62277662 0.30247656
0.58416036 0.60955363 0.59389786
0.56823612 0.52791553 0.56802386
0.54068717 0.59283323 0.51066734
0.58312852 0.82495289 0.43409222
0.58513496 0.78286177 0.53632202
0.55326997 0.75115511 0.44775272
0.63234203 0.75551878 0.26736585
0.67994268 0.81440769 0.48214879
0.63445528 0.41567376 0.31650160
0.66471754 0.39474587 0.46737748
0.51657953 0.29153311 0.37719815
0.54919993 0.36677080 0.26505511
0.51844811 0.41768048 0.55684273
0.53637504 0.29876149 0.54988930
0.59475178 0.43400906 0.64340503
0.61861011 0.35925443 0.64149140
0.61638306 0.27186950 0.25973637
0.60089202 0.22111864 0.34404040
position of ions in cartesian coordinates (Angst):
6.78165330 10.48923620 5.19091875
8.40359160 7.87285560 4.49339580
4.49999610 9.06850160 3.71879790
19.72836780 12.99522200 7.00317285
17.17583250 11.61310120 8.08482375
17.56471170 15.49159680 6.95935545
8.35439700 9.73445460 4.56937125
5.41565280 10.67489200 3.99291135
10.90859130 10.66236960 5.69370030
13.25462640 9.34794340 4.98557985
11.51070990 8.28480040 7.54948395
18.42546930 11.58386500 6.62460105
19.14824040 14.66342620 6.27449865
18.83545710 8.44731960 6.22773825
16.74817770 6.50744540 5.19030270
16.64799930 7.37156920 8.12133315
8.80149450 10.32952160 3.09097080
9.31063950 10.27621480 5.80816425
6.17259120 11.22716520 2.59996830
4.35166170 11.87683560 4.43184660
17.45482890 11.87920460 5.26146750
18.98872500 10.02153940 6.61156530
18.90007290 14.38555520 4.65190530
20.36262360 15.76667880 6.41535495
11.81603070 9.19487780 6.06369210
10.75523310 9.14171660 8.83796835
12.97856310 11.09127580 4.34698005
17.34695460 7.52250580 6.48131820
17.74121310 7.71619500 9.39870390
17.75606880 5.22550440 4.58050410
6.48881940 9.91973300 6.08660925
7.10211840 11.48595560 5.54597610
8.08579950 10.81237760 2.63293365
8.24560530 7.41063280 5.47907235
9.35968500 7.49870380 4.09467615
7.60992750 7.52554660 3.81481440
3.70452150 9.19216720 2.97106395
4.03846560 8.73352840 4.66305255
5.16739410 8.26087380 3.37788525
5.61167250 11.65516760 1.93732440
3.51887580 11.58534140 4.82509575
11.05944570 11.05118860 4.25716635
11.22891240 11.77809200 6.59063580
14.48011230 9.24827740 5.82137055
13.34967060 8.14801240 3.92597265
10.58729880 7.21115480 7.19941365
12.76460760 7.74466160 8.12493195
9.79414530 9.47457260 8.74223850
11.24361270 9.72663860 9.51728145
13.84147650 11.58520400 4.71169650
12.15141510 11.74294040 4.39422690
19.54459260 13.04458840 8.09062665
20.81456430 12.97946300 7.01838840
17.77799850 12.45553240 4.53714840
17.52481080 12.19107260 8.90846790
17.04708360 10.55831060 8.52035790
16.22061510 11.85666460 7.66001010
17.49385560 16.49905780 6.51138330
17.55404880 15.65723540 8.04483030
16.59809910 15.02310220 6.71629080
18.97026090 15.11037560 4.01048775
20.39828040 16.28815380 7.23223185
19.03365840 8.31347520 4.74752400
19.94152620 7.89491740 7.01066220
15.49738590 5.83066220 5.65797225
16.47599790 7.33541600 3.97582665
15.55344330 8.35360960 8.35264095
16.09125120 5.97522980 8.24833950
17.84255340 8.68018120 9.65107545
18.55830330 7.18508860 9.62237100
18.49149180 5.43739000 3.89604555
18.02676060 4.42237280 5.16060600
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2386
Maximum index for augmentation-charges 1423 (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) : 0.1443816E+04 (-0.4417321E+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 = 15119.44159147
-Hartree energ DENC = -20645.69285176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79380332
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04691881
eigenvalues EBANDS = -1099.53002028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.81555612 eV
energy without entropy = 1443.86247493 energy(sigma->0) = 1443.83119572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1209367E+04 (-0.1132207E+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 = 15119.44159147
-Hartree energ DENC = -20645.69285176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79380332
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01341994
eigenvalues EBANDS = -2308.95732327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.44859189 eV
energy without entropy = 234.43517194 energy(sigma->0) = 234.44411857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5985243E+03 (-0.5947569E+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 = 15119.44159147
-Hartree energ DENC = -20645.69285176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79380332
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01231180
eigenvalues EBANDS = -2907.48047888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.07567187 eV
energy without entropy = -364.08798367 energy(sigma->0) = -364.07977580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6551275E+02 (-0.6522193E+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 = 15119.44159147
-Hartree energ DENC = -20645.69285176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79380332
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01203406
eigenvalues EBANDS = -2972.99294942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.58842014 eV
energy without entropy = -429.60045421 energy(sigma->0) = -429.59243150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1465328E+01 (-0.1462754E+01)
number of electron 183.9999988 magnetization
augmentation part 8.2683188 magnetization
Broyden mixing:
rms(total) = 0.42263E+01 rms(broyden)= 0.42238E+01
rms(prec ) = 0.43873E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -20645.69285176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79380332
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01203415
eigenvalues EBANDS = -2974.45827783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.05374847 eV
energy without entropy = -431.06578262 energy(sigma->0) = -431.05775985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4552804E+02 (-0.1504647E+02)
number of electron 183.9999990 magnetization
augmentation part 6.3370091 magnetization
Broyden mixing:
rms(total) = 0.20650E+01 rms(broyden)= 0.20642E+01
rms(prec ) = 0.21026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21071.76342288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93817377
PAW double counting = 9993.82822231 -9848.22937266
entropy T*S EENTRO = 0.03869550
eigenvalues EBANDS = -2523.02130092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52570783 eV
energy without entropy = -385.56440333 energy(sigma->0) = -385.53860633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3352277E+01 (-0.1240463E+01)
number of electron 183.9999990 magnetization
augmentation part 6.0662878 magnetization
Broyden mixing:
rms(total) = 0.10353E+01 rms(broyden)= 0.10351E+01
rms(prec ) = 0.10612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.2765 1.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21206.83794165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.69164425
PAW double counting = 14669.83409454 -14524.85248242
entropy T*S EENTRO = 0.02853933
eigenvalues EBANDS = -2391.72058184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.17343073 eV
energy without entropy = -382.20197006 energy(sigma->0) = -382.18294384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1457289E+01 (-0.2530341E+00)
number of electron 183.9999990 magnetization
augmentation part 6.1512007 magnetization
Broyden mixing:
rms(total) = 0.42898E+00 rms(broyden)= 0.42893E+00
rms(prec ) = 0.44763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.2497 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21283.07422398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.69417681
PAW double counting = 16816.62357064 -16671.84969131
entropy T*S EENTRO = 0.02534135
eigenvalues EBANDS = -2317.81861280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.71614222 eV
energy without entropy = -380.74148357 energy(sigma->0) = -380.72458934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5638260E+00 (-0.7167298E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1251707 magnetization
Broyden mixing:
rms(total) = 0.96564E-01 rms(broyden)= 0.96508E-01
rms(prec ) = 0.11650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
2.2913 1.0186 1.0186 1.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21366.38346416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.78947876
PAW double counting = 18398.57156196 -18254.07858895
entropy T*S EENTRO = 0.01887639
eigenvalues EBANDS = -2237.75347729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.15231622 eV
energy without entropy = -380.17119262 energy(sigma->0) = -380.15860835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6242916E-01 (-0.1014537E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1121983 magnetization
Broyden mixing:
rms(total) = 0.68117E-01 rms(broyden)= 0.68100E-01
rms(prec ) = 0.84776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
2.1699 1.6836 1.1031 1.1031 0.9061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21389.65744264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40466337
PAW double counting = 18487.90686582 -18343.37539854
entropy T*S EENTRO = 0.01962755
eigenvalues EBANDS = -2215.07149969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08988707 eV
energy without entropy = -380.10951462 energy(sigma->0) = -380.09642958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3391357E-01 (-0.2612456E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1138110 magnetization
Broyden mixing:
rms(total) = 0.36272E-01 rms(broyden)= 0.36265E-01
rms(prec ) = 0.52879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
2.3227 2.3227 0.9869 0.9869 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21409.89201435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72096481
PAW double counting = 18458.50104413 -18313.88760103
entropy T*S EENTRO = 0.01836694
eigenvalues EBANDS = -2195.20003107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.05597350 eV
energy without entropy = -380.07434044 energy(sigma->0) = -380.06209582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1928407E-01 (-0.1392314E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1098336 magnetization
Broyden mixing:
rms(total) = 0.20127E-01 rms(broyden)= 0.20122E-01
rms(prec ) = 0.33908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
2.8837 2.5405 0.9331 1.1582 1.1582 1.0383 1.0383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21431.48016446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10457887
PAW double counting = 18447.58814784 -18302.93515614
entropy T*S EENTRO = 0.01677491
eigenvalues EBANDS = -2174.01416752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.03668943 eV
energy without entropy = -380.05346435 energy(sigma->0) = -380.04228107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1241648E-02 (-0.1560949E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1076944 magnetization
Broyden mixing:
rms(total) = 0.14309E-01 rms(broyden)= 0.14303E-01
rms(prec ) = 0.22636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
3.1213 2.5519 1.2867 1.2867 0.9256 1.0583 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21450.70399198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35483925
PAW double counting = 18423.23902258 -18278.55439747
entropy T*S EENTRO = 0.01446990
eigenvalues EBANDS = -2155.06868713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.03544779 eV
energy without entropy = -380.04991769 energy(sigma->0) = -380.04027109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1218589E-01 (-0.7865202E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1070409 magnetization
Broyden mixing:
rms(total) = 0.96141E-02 rms(broyden)= 0.96071E-02
rms(prec ) = 0.14800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
3.8563 2.4645 1.9385 1.0884 1.0884 1.1455 1.1455 0.8894 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21462.58301319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43895361
PAW double counting = 18402.27703037 -18257.58437981
entropy T*S EENTRO = 0.01313979
eigenvalues EBANDS = -2143.29266151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.04763368 eV
energy without entropy = -380.06077347 energy(sigma->0) = -380.05201361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9811608E-02 (-0.3128098E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1065822 magnetization
Broyden mixing:
rms(total) = 0.54799E-02 rms(broyden)= 0.54774E-02
rms(prec ) = 0.84455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
5.1178 2.5709 2.3239 1.1025 1.1025 1.1474 1.1474 0.8995 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21472.46764068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51634876
PAW double counting = 18398.22473116 -18253.52785948
entropy T*S EENTRO = 0.01277391
eigenvalues EBANDS = -2133.49909601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.05744529 eV
energy without entropy = -380.07021919 energy(sigma->0) = -380.06170326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8117363E-02 (-0.1504300E-03)
number of electron 183.9999991 magnetization
augmentation part 6.1066347 magnetization
Broyden mixing:
rms(total) = 0.44007E-02 rms(broyden)= 0.43990E-02
rms(prec ) = 0.59169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7604
5.5420 2.6533 2.4424 1.0911 1.0911 1.2625 1.2625 1.0943 1.0470 1.0470
0.8308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21477.56467457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53892434
PAW double counting = 18396.98802827 -18252.28912531
entropy T*S EENTRO = 0.01260385
eigenvalues EBANDS = -2128.43461629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.06556265 eV
energy without entropy = -380.07816650 energy(sigma->0) = -380.06976393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9250681E-02 (-0.6494957E-04)
number of electron 183.9999991 magnetization
augmentation part 6.1065686 magnetization
Broyden mixing:
rms(total) = 0.27824E-02 rms(broyden)= 0.27815E-02
rms(prec ) = 0.37918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
6.3350 3.3000 2.4505 2.0505 1.0620 1.0620 1.2805 1.0585 1.0585 1.1607
0.8974 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21479.36126840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53298213
PAW double counting = 18405.67228846 -18260.97376466
entropy T*S EENTRO = 0.01255915
eigenvalues EBANDS = -2126.64090707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.07481333 eV
energy without entropy = -380.08737248 energy(sigma->0) = -380.07899971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7484856E-02 (-0.4779734E-04)
number of electron 183.9999991 magnetization
augmentation part 6.1062568 magnetization
Broyden mixing:
rms(total) = 0.16233E-02 rms(broyden)= 0.16229E-02
rms(prec ) = 0.21443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
7.0718 3.2721 2.2857 2.2857 1.2915 1.2915 1.0667 1.0667 1.0435 1.0435
0.8768 0.9486 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21480.79139750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52681636
PAW double counting = 18413.25078560 -18268.55228841
entropy T*S EENTRO = 0.01254709
eigenvalues EBANDS = -2125.21205840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08229819 eV
energy without entropy = -380.09484528 energy(sigma->0) = -380.08648055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1692643E-02 (-0.6702774E-05)
number of electron 183.9999991 magnetization
augmentation part 6.1063160 magnetization
Broyden mixing:
rms(total) = 0.10746E-02 rms(broyden)= 0.10741E-02
rms(prec ) = 0.15309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
7.3379 3.7087 2.3641 2.3641 1.3735 1.3735 1.0372 1.0372 1.0181 1.0181
0.8923 0.9443 1.0056 1.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21481.09681300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52339952
PAW double counting = 18411.56999520 -18266.87045845
entropy T*S EENTRO = 0.01253208
eigenvalues EBANDS = -2124.90594324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08399083 eV
energy without entropy = -380.09652291 energy(sigma->0) = -380.08816819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2224849E-02 (-0.9462478E-05)
number of electron 183.9999991 magnetization
augmentation part 6.1063425 magnetization
Broyden mixing:
rms(total) = 0.67575E-03 rms(broyden)= 0.67560E-03
rms(prec ) = 0.96375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9279
7.7638 4.1316 2.4754 2.4754 1.4207 1.4207 1.0477 1.0477 1.2463 1.0231
1.0231 0.9046 0.9046 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21481.26184073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51786996
PAW double counting = 18411.69186651 -18266.99234428
entropy T*S EENTRO = 0.01252299
eigenvalues EBANDS = -2124.73758720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08621568 eV
energy without entropy = -380.09873867 energy(sigma->0) = -380.09039001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1180179E-02 (-0.4743590E-05)
number of electron 183.9999991 magnetization
augmentation part 6.1063073 magnetization
Broyden mixing:
rms(total) = 0.44883E-03 rms(broyden)= 0.44872E-03
rms(prec ) = 0.61979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9989
8.2214 4.8636 2.6466 2.6466 1.8416 1.3567 1.2759 1.2759 1.0141 1.0141
1.0577 1.0577 0.9551 0.9551 0.8542 0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21481.40409773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51679332
PAW double counting = 18411.32896575 -18266.62946809
entropy T*S EENTRO = 0.01251588
eigenvalues EBANDS = -2124.59540205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08739586 eV
energy without entropy = -380.09991173 energy(sigma->0) = -380.09156782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6403319E-03 (-0.2718652E-05)
number of electron 183.9999991 magnetization
augmentation part 6.1062685 magnetization
Broyden mixing:
rms(total) = 0.30796E-03 rms(broyden)= 0.30781E-03
rms(prec ) = 0.39592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
8.3425 5.1355 2.7259 2.5584 1.7651 1.7651 1.1923 1.1923 1.0540 1.0540
1.0910 1.0910 1.1220 0.8964 0.8964 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21481.47288651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51616596
PAW double counting = 18410.68522835 -18265.98586948
entropy T*S EENTRO = 0.01251414
eigenvalues EBANDS = -2124.52648573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08803619 eV
energy without entropy = -380.10055033 energy(sigma->0) = -380.09220757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1539519E-03 (-0.3436670E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1062602 magnetization
Broyden mixing:
rms(total) = 0.19014E-03 rms(broyden)= 0.19007E-03
rms(prec ) = 0.26486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0050
8.4796 5.4783 3.0224 2.5241 1.9077 1.9077 1.3144 1.3144 1.0283 1.0283
1.2784 1.0685 1.0685 0.9402 0.9402 0.8609 0.9639 0.9639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21481.49618095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51626004
PAW double counting = 18410.64196176 -18265.94261904
entropy T*S EENTRO = 0.01251581
eigenvalues EBANDS = -2124.50342483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08819014 eV
energy without entropy = -380.10070595 energy(sigma->0) = -380.09236208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1504331E-03 (-0.5721662E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1062812 magnetization
Broyden mixing:
rms(total) = 0.22568E-03 rms(broyden)= 0.22557E-03
rms(prec ) = 0.25567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
8.6243 5.7800 3.3682 2.4101 2.4101 1.7786 1.1396 1.1396 1.4684 1.0551
1.0551 1.2140 1.0683 1.0683 0.9363 0.9363 0.9606 0.8803 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21481.50707451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51603778
PAW double counting = 18410.34066676 -18265.64127235
entropy T*S EENTRO = 0.01251435
eigenvalues EBANDS = -2124.49250967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08834057 eV
energy without entropy = -380.10085493 energy(sigma->0) = -380.09251203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4930965E-04 (-0.1796101E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1062704 magnetization
Broyden mixing:
rms(total) = 0.13487E-03 rms(broyden)= 0.13485E-03
rms(prec ) = 0.15784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0324
8.5837 6.1221 3.6747 2.5031 2.5031 1.9772 1.3447 1.3447 1.3830 1.3830
1.0330 1.0330 1.0273 1.0273 1.0778 1.0778 0.8961 0.8961 0.9104 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21481.52083413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51625503
PAW double counting = 18410.40937053 -18265.71001151
entropy T*S EENTRO = 0.01251282
eigenvalues EBANDS = -2124.47897969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08838988 eV
energy without entropy = -380.10090270 energy(sigma->0) = -380.09256082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3924778E-04 (-0.2696037E-06)
number of electron 183.9999991 magnetization
augmentation part 6.1062405 magnetization
Broyden mixing:
rms(total) = 0.17370E-03 rms(broyden)= 0.17357E-03
rms(prec ) = 0.18457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0160
8.6752 6.3998 3.9643 2.6454 2.3939 2.0491 1.1620 1.1620 1.4758 1.0285
1.0285 1.2999 1.2999 1.0559 1.0559 1.1685 0.9156 0.9156 0.8938 0.8736
0.8736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21481.52834602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51635951
PAW double counting = 18410.52831507 -18265.82896666
entropy T*S EENTRO = 0.01251178
eigenvalues EBANDS = -2124.47159987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08842913 eV
energy without entropy = -380.10094091 energy(sigma->0) = -380.09259972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1069691E-04 (-0.7686379E-07)
number of electron 183.9999991 magnetization
augmentation part 6.1062467 magnetization
Broyden mixing:
rms(total) = 0.11321E-03 rms(broyden)= 0.11320E-03
rms(prec ) = 0.12139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0097
8.7315 6.5783 4.1613 2.6121 2.6121 1.9393 1.9393 1.1641 1.1641 1.0148
1.0148 1.1075 1.1075 1.1804 1.1804 1.1166 1.0172 1.0172 0.9291 0.9291
0.8484 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21481.52735317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51613352
PAW double counting = 18410.43628132 -18265.73687557
entropy T*S EENTRO = 0.01251191
eigenvalues EBANDS = -2124.47243490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08843983 eV
energy without entropy = -380.10095174 energy(sigma->0) = -380.09261047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8609348E-05 (-0.6572076E-07)
number of electron 183.9999991 magnetization
augmentation part 6.1062467 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15119.44159147
-Hartree energ DENC = -21481.52907595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51609901
PAW double counting = 18410.44028839 -18265.74086240
entropy T*S EENTRO = 0.01251203
eigenvalues EBANDS = -2124.47070659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.08844844 eV
energy without entropy = -380.10096047 energy(sigma->0) = -380.09261912
--------------------------------------------------------------------------------------------------------
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 -57.2526 2 -57.3102 3 -57.8361 4 -57.9605 5 -57.5741
6 -57.8708 7 -92.8129 8 -93.2542 9 -92.8033 10 -93.5139
11 -92.6961 12 -93.6873 13 -93.6650 14 -93.2749 15 -92.8919
16 -93.0577 17 -79.3092 18 -79.3015 19 -80.2951 20 -80.0869
21 -79.8238 22 -80.0532 23 -80.3756 24 -80.3499 25 -71.7145
26 -72.2051 27 -72.1681 28 -72.1489 29 -72.5658 30 -72.2923
31 -41.5327 32 -41.3741 33 -43.3999 34 -41.0866 35 -41.0558
36 -41.1752 37 -41.6580 38 -41.6832 39 -41.6142 40 -44.6525
41 -44.5852 42 -39.8800 43 -39.9541 44 -40.2451 45 -39.7299
46 -39.6853 47 -39.8621 48 -42.8073 49 -42.8669 50 -42.2496
51 -42.9570 52 -41.9067 53 -41.9703 54 -43.8800 55 -41.7557
56 -41.0347 57 -41.5300 58 -41.6100 59 -41.6451 60 -41.5182
61 -44.7440 62 -44.8033 63 -39.8890 64 -40.0089 65 -39.9027
66 -39.7710 67 -39.9414 68 -39.9604 69 -43.4369 70 -43.4482
71 -42.8893 72 -42.9117
E-fermi : -4.8152 XC(G=0): -1.0283 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0343 2.00000
2 -24.8769 2.00000
3 -24.5285 2.00000
4 -24.3410 2.00000
5 -24.2960 2.00000
6 -23.9112 2.00000
7 -23.8432 2.00000
8 -23.3847 2.00000
9 -20.8306 2.00000
10 -20.3586 2.00000
11 -20.3347 2.00000
12 -20.1755 2.00000
13 -19.6159 2.00000
14 -19.0854 2.00000
15 -17.2049 2.00000
16 -17.1198 2.00000
17 -16.7368 2.00000
18 -16.5680 2.00000
19 -16.3582 2.00000
20 -16.1638 2.00000
21 -13.8239 2.00000
22 -13.5950 2.00000
23 -13.4242 2.00000
24 -13.1345 2.00000
25 -12.9067 2.00000
26 -12.8170 2.00000
27 -12.5697 2.00000
28 -12.4979 2.00000
29 -12.4081 2.00000
30 -12.2233 2.00000
31 -12.0033 2.00000
32 -11.8283 2.00000
33 -11.4478 2.00000
34 -11.4111 2.00000
35 -11.3237 2.00000
36 -11.1742 2.00000
37 -10.6998 2.00000
38 -10.3314 2.00000
39 -10.1652 2.00000
40 -10.0067 2.00000
41 -9.9994 2.00000
42 -9.8215 2.00000
43 -9.7079 2.00000
44 -9.6942 2.00000
45 -9.6568 2.00000
46 -9.5775 2.00000
47 -9.4405 2.00000
48 -9.3629 2.00000
49 -9.2945 2.00000
50 -9.1994 2.00000
51 -9.0979 2.00000
52 -9.0599 2.00000
53 -9.0440 2.00000
54 -9.0161 2.00000
55 -8.9022 2.00000
56 -8.8689 2.00000
57 -8.6946 2.00000
58 -8.6348 2.00000
59 -8.5567 2.00000
60 -8.4691 2.00000
61 -8.4077 2.00000
62 -8.3643 2.00000
63 -8.2869 2.00000
64 -8.1586 2.00000
65 -8.1283 2.00000
66 -8.0600 2.00000
67 -7.9564 2.00000
68 -7.8410 2.00000
69 -7.7129 2.00000
70 -7.6646 2.00000
71 -7.6065 2.00000
72 -7.5221 2.00000
73 -7.5016 2.00000
74 -7.3467 2.00000
75 -7.2698 2.00000
76 -7.2204 2.00000
77 -7.1189 2.00000
78 -7.0056 2.00000
79 -6.8901 2.00000
80 -6.7511 2.00000
81 -6.6014 2.00000
82 -6.5728 2.00000
83 -6.4030 2.00000
84 -6.2123 2.00000
85 -6.1158 2.00000
86 -6.0887 2.00000
87 -5.7562 2.00000
88 -5.6916 2.00000
89 -5.6287 2.00000
90 -5.3872 2.00040
91 -5.3228 2.00195
92 -4.9825 1.99765
93 -0.8883 -0.00000
94 -0.6657 -0.00000
95 -0.6214 -0.00000
96 -0.4228 -0.00000
97 -0.2745 -0.00000
98 -0.2128 -0.00000
99 -0.1706 -0.00000
100 0.0497 -0.00000
101 0.0629 -0.00000
102 0.1607 -0.00000
103 0.1897 -0.00000
104 0.2245 -0.00000
105 0.3293 -0.00000
106 0.3824 -0.00000
107 0.4356 -0.00000
108 0.4642 -0.00000
109 0.4855 -0.00000
110 0.5294 0.00000
111 0.5561 0.00000
112 0.6486 0.00000
113 0.6789 0.00000
114 0.6976 0.00000
115 0.7046 0.00000
116 0.7338 0.00000
117 0.7529 0.00000
118 0.7985 0.00000
119 0.8381 0.00000
120 0.8561 0.00000
121 0.8910 0.00000
122 0.9161 0.00000
123 0.9367 0.00000
124 0.9597 0.00000
125 0.9877 0.00000
126 1.0264 0.00000
127 1.0564 0.00000
128 1.0776 0.00000
129 1.1371 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
10.162 13.512 0.001 0.003 -0.000 -0.003 -0.010 0.001
13.512 17.966 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.297 0.002 -0.003 8.408 -0.003 0.006
0.003 0.004 0.002 -4.296 0.000 -0.003 8.405 -0.001
-0.000 -0.001 -0.003 0.000 -4.291 0.006 -0.001 8.395
-0.003 -0.004 8.408 -0.003 0.006 -18.583 0.005 -0.011
-0.010 -0.013 -0.003 8.405 -0.001 0.005 -18.577 0.002
0.001 0.002 0.006 -0.001 8.395 -0.011 0.002 -18.558
total augmentation occupancy for first ion, spin component: 1
7.495 -3.213 0.075 0.167 0.010 0.011 0.027 0.002
-3.213 1.405 -0.057 -0.137 0.004 -0.006 -0.015 -0.001
0.075 -0.057 1.594 -0.007 -0.012 0.139 -0.004 0.006
0.167 -0.137 -0.007 1.607 0.022 -0.004 0.136 0.001
0.010 0.004 -0.012 0.022 1.661 0.006 0.001 0.129
0.011 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001
0.027 -0.015 -0.004 0.136 0.001 -0.001 0.012 0.000
0.002 -0.001 0.006 0.001 0.129 0.001 0.000 0.011
------------------------ 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 4372.14219 4569.79044 6177.49650 480.39016 -586.85490 1157.03229
Hartree 6356.28840 6722.59497 8402.65277 458.80085 -493.94392 1072.94541
E(xc) -722.40047 -723.23977 -722.97928 0.07903 -0.53742 -0.11886
Local -12704.48188-13287.93700-16553.76315 -943.32765 1054.52484 -2216.63293
n-local -66.73294 -61.95474 -64.67581 -1.08631 2.49883 4.39834
augment 10.75060 10.65558 9.40274 -0.05010 1.45749 -0.93347
Kinetic 2739.30569 2737.98805 2721.86226 7.03220 25.55351 -16.67521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3656592 -19.3397225 -17.2412253 1.8381778 2.6984298 0.0155730
in kB -0.4211339 -3.4428517 -3.0692778 0.3272319 0.4803737 0.0027723
external PRESSURE = -2.3110878 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
-----------------------------------------------------------------------------------------------
0.124E+03 -.318E+02 -.105E+03 -.123E+03 0.308E+02 0.102E+03 -.679E+00 0.101E+01 0.307E+01 0.763E-04 -.290E-04 0.120E-03
0.676E+02 0.191E+03 0.276E+02 -.671E+02 -.189E+03 -.272E+02 -.590E+00 -.297E+01 -.453E+00 0.944E-04 -.139E-04 0.621E-04
0.164E+03 0.115E+03 0.292E+02 -.162E+03 -.112E+03 -.291E+02 -.191E+01 -.260E+01 -.154E+00 0.135E-04 0.147E-04 0.951E-05
-.174E+03 -.140E+02 -.550E+02 0.173E+03 0.132E+02 0.511E+02 0.166E+00 0.784E+00 0.404E+01 0.228E-05 -.185E-04 -.738E-06
0.300E+02 -.529E+02 -.143E+03 -.279E+02 0.523E+02 0.140E+03 -.128E+01 -.184E+01 0.199E+01 0.267E-05 0.550E-04 0.650E-04
0.581E+02 -.134E+03 -.585E+02 -.556E+02 0.132E+03 0.572E+02 -.243E+01 0.239E+01 0.120E+01 -.387E-04 -.611E-04 0.784E-04
0.945E+02 0.681E+02 0.143E+02 -.972E+02 -.691E+02 -.138E+02 0.282E+01 0.948E+00 -.265E+00 0.146E-03 -.342E-04 0.229E-04
0.134E+03 0.204E+02 -.117E+02 -.133E+03 -.235E+02 0.147E+02 -.835E+00 0.304E+01 -.311E+01 0.899E-04 -.191E-05 0.442E-04
-.172E+02 -.148E+03 -.265E+02 0.155E+02 0.150E+03 0.240E+02 0.102E+01 -.260E+01 0.239E+01 0.591E-04 -.135E-03 0.136E-03
-.823E+02 0.811E+02 0.921E+02 0.835E+02 -.836E+02 -.880E+02 -.305E+01 0.294E+01 -.424E+01 -.152E-03 -.163E-03 0.146E-03
0.248E+01 0.157E+03 -.913E+02 -.324E+01 -.160E+03 0.930E+02 0.894E+00 0.349E+01 -.218E+01 -.262E-04 0.962E-04 -.172E-03
-.102E+03 -.504E+02 -.388E+02 0.993E+02 0.514E+02 0.422E+02 0.251E+01 -.800E+00 -.319E+01 0.994E-05 0.170E-03 0.313E-04
-.469E+02 -.711E+02 -.489E+02 0.461E+02 0.721E+02 0.507E+02 0.747E-02 -.127E+01 -.160E+01 -.161E-04 -.148E-03 -.567E-04
-.179E+03 0.113E+03 0.593E+02 0.184E+03 -.115E+03 -.613E+02 -.439E+01 0.177E+01 0.138E+01 -.673E-05 -.259E-03 -.102E-03
0.428E+02 0.992E+02 0.872E+02 -.450E+02 -.997E+02 -.897E+02 0.221E+01 0.217E+00 0.187E+01 0.554E-05 0.338E-04 0.294E-04
0.609E+02 0.116E+03 -.916E+02 -.629E+02 -.115E+03 0.941E+02 0.192E+01 -.429E+00 -.300E+01 0.605E-04 -.204E-04 -.838E-04
-.593E+02 -.440E+02 0.277E+03 0.948E+02 0.364E+02 -.288E+03 -.355E+02 0.751E+01 0.109E+02 0.221E-03 -.386E-04 -.672E-06
0.121E+03 -.897E+02 -.178E+03 -.133E+03 0.928E+02 0.201E+03 0.131E+02 -.325E+01 -.227E+02 0.187E-03 -.435E-04 0.118E-03
0.797E+02 -.125E+03 0.245E+03 -.451E+02 0.118E+03 -.241E+03 -.346E+02 0.687E+01 -.312E+01 0.664E-04 -.115E-03 -.819E-04
0.252E+03 -.231E+03 -.536E+02 -.237E+03 0.266E+03 0.459E+02 -.154E+02 -.345E+02 0.755E+01 0.204E-04 -.169E-03 0.184E-03
0.720E+02 -.251E+02 0.194E+03 -.102E+03 0.785E+01 -.189E+03 0.312E+02 0.172E+02 -.470E+01 0.163E-03 -.245E-04 -.888E-04
-.274E+03 0.481E+02 -.147E+02 0.288E+03 -.461E+02 0.227E+02 -.143E+02 -.980E+00 -.802E+01 -.747E-04 -.992E-04 -.173E-03
-.784E+02 -.848E+02 0.259E+03 0.717E+02 0.504E+02 -.263E+03 0.686E+01 0.343E+02 0.338E+01 -.138E-04 -.255E-03 -.114E-03
-.281E+03 -.221E+03 0.627E+01 0.303E+03 0.220E+03 -.371E+02 -.217E+02 0.625E+00 0.309E+02 -.798E-04 -.199E-03 0.134E-03
-.196E+02 0.105E+03 -.211E+02 0.175E+02 -.110E+03 0.201E+02 0.301E+01 0.572E+01 0.593E+00 -.117E-03 -.357E-04 0.757E-04
0.805E+02 0.306E+02 -.210E+03 -.786E+02 -.439E+02 0.212E+03 -.213E+01 0.137E+02 -.138E+01 -.623E-04 0.102E-03 -.705E-04
-.584E+02 -.113E+03 0.160E+03 0.569E+02 0.107E+03 -.174E+03 0.516E+01 0.632E+01 0.156E+02 0.134E-04 0.414E-04 0.823E-04
-.389E+02 0.105E+03 0.108E+02 0.373E+02 -.103E+03 -.108E+02 0.181E+01 -.131E+01 0.963E+00 0.947E-04 0.116E-04 -.554E-04
-.810E+02 0.959E+02 -.205E+03 0.690E+02 -.102E+03 0.208E+03 0.115E+02 0.623E+01 -.391E+01 0.581E-04 -.287E-04 -.771E-04
-.747E+02 0.182E+03 0.102E+03 0.608E+02 -.182E+03 -.108E+03 0.142E+02 0.263E+00 0.549E+01 -.101E-04 0.615E-04 0.214E-04
0.475E+02 0.282E+02 -.739E+02 -.490E+02 -.309E+02 0.782E+02 0.136E+01 0.269E+01 -.434E+01 0.102E-04 -.729E-05 0.515E-04
0.121E+02 -.761E+02 -.422E+02 -.106E+02 0.808E+02 0.439E+02 -.155E+01 -.474E+01 -.177E+01 0.249E-04 -.398E-05 0.358E-04
0.457E+02 -.530E+02 0.799E+02 -.517E+02 0.571E+02 -.839E+02 0.583E+01 -.403E+01 0.398E+01 0.608E-04 -.301E-04 0.970E-05
0.295E+02 0.654E+02 -.497E+02 -.302E+02 -.677E+02 0.546E+02 0.727E+00 0.231E+01 -.482E+01 0.341E-04 0.698E-05 0.580E-06
-.327E+02 0.619E+02 0.341E+02 0.374E+02 -.637E+02 -.360E+02 -.467E+01 0.187E+01 0.195E+01 0.930E-05 -.241E-05 0.256E-04
0.519E+02 0.604E+02 0.421E+02 -.558E+02 -.622E+02 -.454E+02 0.381E+01 0.173E+01 0.331E+01 0.412E-04 -.741E-06 0.169E-04
0.741E+02 0.145E+02 0.475E+02 -.781E+02 -.140E+02 -.512E+02 0.390E+01 -.571E+00 0.368E+01 -.343E-04 0.563E-05 -.504E-04
0.593E+02 0.404E+02 -.478E+02 -.615E+02 -.421E+02 0.522E+02 0.222E+01 0.168E+01 -.453E+01 -.227E-04 -.101E-04 0.773E-04
0.586E+01 0.686E+02 0.277E+02 -.265E+01 -.724E+02 -.294E+02 -.321E+01 0.397E+01 0.167E+01 0.500E-04 -.456E-04 -.288E-04
0.675E+02 -.582E+02 0.953E+02 -.722E+02 0.621E+02 -.101E+03 0.467E+01 -.377E+01 0.583E+01 0.158E-04 -.168E-04 -.279E-04
0.115E+03 0.447E+01 -.461E+02 -.123E+03 -.674E+01 0.496E+02 0.730E+01 0.229E+01 -.344E+01 -.248E-04 -.248E-04 0.517E-04
0.774E+01 -.334E+02 0.467E+02 -.957E+01 0.335E+02 -.496E+02 -.219E+00 -.547E+00 0.311E+01 -.347E-04 -.670E-05 0.243E-04
0.510E+00 -.621E+02 -.358E+02 0.187E+00 0.649E+02 0.381E+02 -.730E+00 -.244E+01 -.198E+01 0.562E-06 -.121E-04 0.195E-04
-.222E+02 0.872E+01 -.724E+01 0.250E+02 -.867E+01 0.888E+01 -.255E+01 0.283E+00 -.183E+01 -.185E-04 -.108E-04 0.433E-05
-.481E+01 0.405E+02 0.425E+02 0.478E+01 -.411E+02 -.434E+02 -.164E+00 0.196E+01 0.165E+01 -.912E-05 -.152E-04 0.728E-05
0.286E+02 0.625E+02 -.101E+02 -.310E+02 -.654E+02 0.922E+01 0.206E+01 0.239E+01 0.792E+00 0.905E-05 0.988E-05 -.177E-04
-.190E+02 0.378E+02 -.332E+02 0.219E+02 -.390E+02 0.343E+02 -.262E+01 0.117E+01 -.128E+01 -.200E-04 0.113E-04 -.293E-04
0.849E+02 -.199E+02 -.334E+02 -.916E+02 0.220E+02 0.327E+02 0.671E+01 -.226E+01 0.629E+00 -.150E-05 0.122E-04 -.594E-05
-.215E+02 -.421E+02 -.797E+02 0.250E+02 0.460E+02 0.843E+02 -.337E+01 -.401E+01 -.481E+01 -.107E-04 0.230E-04 -.202E-04
-.539E+02 -.562E+02 -.261E+01 0.583E+02 0.589E+02 0.403E+01 -.506E+01 -.295E+01 -.209E+01 0.110E-03 0.815E-04 0.452E-04
0.349E+02 -.800E+02 0.225E+02 -.380E+02 0.831E+02 -.228E+02 0.484E+01 -.415E+01 -.568E-01 -.113E-03 0.988E-04 0.228E-04
-.295E+02 -.135E+02 -.798E+02 0.285E+02 0.139E+02 0.851E+02 0.757E+00 -.180E+00 -.517E+01 -.688E-06 0.285E-05 0.423E-05
-.982E+02 0.142E+01 -.121E+02 0.104E+03 -.193E+01 0.116E+02 -.559E+01 0.642E-02 -.250E+00 -.225E-04 -.763E-05 -.168E-05
-.223E+02 -.467E+02 0.992E+02 0.248E+02 0.513E+02 -.105E+03 -.245E+01 -.475E+01 0.603E+01 0.404E-04 0.464E-04 -.910E-04
-.152E+02 -.400E+02 -.782E+02 0.171E+02 0.441E+02 0.836E+02 -.199E+01 -.310E+01 -.463E+01 -.485E-05 0.159E-04 0.219E-04
0.977E+01 0.291E+02 -.536E+02 -.102E+02 -.323E+02 0.547E+02 0.597E+00 0.426E+01 -.180E+01 -.358E-05 0.102E-04 0.129E-04
0.612E+02 -.276E+02 -.803E+01 -.671E+02 0.294E+02 0.573E+01 0.519E+01 -.120E+01 0.241E+01 -.153E-04 0.152E-04 0.165E-04
0.162E+02 -.807E+02 0.147E+02 -.164E+02 0.855E+02 -.169E+02 0.436E+00 -.483E+01 0.211E+01 -.127E-04 -.958E-05 0.946E-05
0.865E+01 -.373E+02 -.715E+02 -.863E+01 0.380E+02 0.770E+02 0.153E+00 -.839E+00 -.533E+01 -.427E-05 -.906E-05 0.586E-04
0.631E+02 -.123E+02 0.242E+01 -.677E+02 0.975E+01 -.367E+01 0.478E+01 0.222E+01 0.118E+01 -.309E-04 -.259E-04 0.482E-05
-.178E+02 -.836E+02 0.939E+02 0.184E+02 0.897E+02 -.994E+02 -.583E+00 -.603E+01 0.566E+01 -.973E-05 -.786E-04 0.537E-06
-.376E+02 -.779E+02 -.830E+02 0.381E+02 0.825E+02 0.898E+02 -.515E+00 -.457E+01 -.689E+01 -.905E-05 -.155E-04 0.560E-04
-.423E+02 0.142E+02 0.547E+02 0.428E+02 -.144E+02 -.577E+02 -.398E+00 0.218E+00 0.300E+01 0.126E-04 0.525E-06 -.107E-04
-.709E+02 0.333E+02 -.173E+02 0.736E+02 -.349E+02 0.193E+02 -.248E+01 0.115E+01 -.175E+01 0.257E-05 -.147E-04 -.141E-04
0.341E+02 0.458E+02 0.108E+01 -.366E+02 -.471E+02 -.650E-01 0.257E+01 0.143E+01 -.862E+00 -.104E-04 -.928E-05 -.226E-05
0.454E+01 0.532E+00 0.533E+02 -.510E+01 0.118E+01 -.557E+02 0.588E+00 -.168E+01 0.251E+01 0.812E-05 0.346E-05 0.244E-06
0.311E+02 -.385E+01 -.294E+02 -.335E+02 0.593E+01 0.298E+02 0.232E+01 -.202E+01 -.512E+00 -.122E-05 0.119E-05 -.757E-05
0.157E+02 0.584E+02 -.238E+02 -.167E+02 -.609E+02 0.240E+02 0.117E+01 0.276E+01 -.281E+00 0.451E-05 -.661E-05 -.253E-04
-.239E+02 -.555E+02 -.583E+02 0.248E+02 0.634E+02 0.606E+02 -.693E+00 -.728E+01 -.197E+01 0.710E-05 -.747E-05 -.585E-05
-.800E+02 0.569E+02 -.467E+02 0.868E+02 -.614E+02 0.486E+02 -.618E+01 0.409E+01 -.178E+01 0.522E-05 0.657E-06 -.167E-04
-.693E+02 0.126E+02 0.660E+02 0.740E+02 -.112E+02 -.705E+02 -.492E+01 -.141E+01 0.474E+01 0.965E-05 0.271E-04 -.882E-06
-.338E+02 0.852E+02 -.289E+02 0.354E+02 -.904E+02 0.325E+02 -.176E+01 0.550E+01 -.388E+01 -.924E-05 0.177E-04 0.105E-04
-----------------------------------------------------------------------------------------------
0.303E+02 -.395E+02 -.173E+02 -.213E-13 -.313E-12 0.220E-12 -.302E+02 0.394E+02 0.174E+02 0.820E-03 -.129E-02 0.515E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.78165 10.48924 5.19092 -0.336777 0.051145 0.003353
8.40359 7.87286 4.49340 -0.084860 -0.072958 -0.027823
4.50000 9.06850 3.71880 -0.080229 -0.007833 -0.009241
19.72837 12.99522 7.00317 -1.671953 -0.000964 0.180493
17.17583 11.61310 8.08482 0.815097 -2.462401 -0.678494
17.56471 15.49160 6.95936 0.058205 -0.003865 -0.055046
8.35440 9.73445 4.56937 0.111105 -0.049454 0.297379
5.41565 10.67489 3.99291 -0.073279 0.018354 -0.072244
10.90859 10.66237 5.69370 -0.620303 -1.006608 -0.070972
13.25463 9.34794 4.98558 -1.934482 0.454102 -0.191272
11.51071 8.28480 7.54948 0.131083 0.542702 -0.400845
18.42547 11.58387 6.62460 -0.585962 0.138652 0.183412
19.14824 14.66343 6.27450 -0.788111 -0.317284 0.222295
18.83546 8.44732 6.22774 -0.344847 -0.756675 -0.667912
16.74818 6.50745 5.19030 0.012661 -0.310250 -0.620632
16.64800 7.37157 8.12133 -0.043850 -0.273448 -0.490721
8.80149 10.32952 3.09097 0.002757 -0.057541 0.101874
9.31064 10.27621 5.80816 0.252303 -0.084182 0.304454
6.17259 11.22717 2.59997 -0.056016 -0.041984 0.071384
4.35166 11.87684 4.43185 -0.075339 0.075353 -0.138620
17.45483 11.87920 5.26147 0.782080 -0.038389 0.536382
18.98873 10.02154 6.61157 -0.174443 1.054233 -0.065236
18.90007 14.38556 4.65191 0.209724 -0.157944 -0.174925
20.36262 15.76668 6.41535 0.469573 0.365344 0.016003
11.81603 9.19488 6.06369 0.945135 0.396632 -0.479759
10.75523 9.14172 8.83797 -0.265956 0.385589 0.162028
12.97856 11.09128 4.34698 3.630745 -0.185813 1.096196
17.34695 7.52251 6.48132 0.204512 0.450461 0.941901
17.74121 7.71619 9.39870 -0.555311 -0.175366 -0.310996
17.75607 5.22550 4.58050 0.287790 -0.015982 0.110314
6.48882 9.91973 6.08661 -0.129374 -0.001395 -0.001239
7.10212 11.48596 5.54598 -0.093379 -0.062476 -0.054937
8.08580 10.81238 2.63293 -0.098328 0.064605 -0.027216
8.24561 7.41063 5.47907 -0.013525 0.018151 -0.003443
9.35969 7.49870 4.09468 -0.013264 0.101369 0.019209
7.60993 7.52555 3.81481 -0.016835 -0.108037 -0.020274
3.70452 9.19217 2.97106 -0.082702 -0.074710 -0.043264
4.03847 8.73353 4.66305 -0.024497 -0.009101 -0.056412
5.16739 8.26087 3.37789 -0.010057 0.082505 -0.002043
5.61167 11.65517 1.93732 -0.060156 0.066442 -0.101596
3.51888 11.58534 4.82510 -0.194612 0.017073 0.073232
11.05945 11.05119 4.25717 -2.054147 -0.423241 0.246610
11.22891 11.77809 6.59064 -0.033060 0.336094 0.305550
14.48011 9.24828 5.82137 0.237014 0.324982 -0.193485
13.34967 8.14801 3.92597 -0.198137 1.340848 0.728032
10.58730 7.21115 7.19941 -0.361236 -0.502267 -0.095071
12.76461 7.74466 8.12493 0.264746 -0.028920 -0.113134
9.79415 9.47457 8.74224 0.103777 -0.123239 -0.053564
11.24361 9.72664 9.51728 0.108888 -0.160171 -0.230411
13.84148 11.58520 4.71170 -0.662207 -0.257439 -0.673112
12.15142 11.74294 4.39423 1.789652 -1.016096 -0.362517
19.54459 13.04459 8.09063 -0.225914 0.239063 0.180257
20.81456 12.97946 7.01839 0.436728 -0.504636 -0.832852
17.77800 12.45553 4.53715 0.117428 -0.100788 0.392943
17.52481 12.19107 8.90847 -0.064946 1.019330 0.737539
17.04708 10.55831 8.52036 0.210181 1.067682 -0.654175
16.22062 11.85666 7.66001 -0.807167 0.642739 0.113419
17.49386 16.49906 6.51138 0.187744 -0.016788 -0.065753
17.55405 15.65724 8.04483 0.165736 -0.092661 0.158501
16.59810 15.02310 6.71629 0.214420 -0.329003 -0.074664
18.97026 15.11038 4.01049 0.003775 0.031857 0.149989
20.39828 16.28815 7.23223 0.020705 0.041598 -0.057224
19.03366 8.31348 4.74752 0.125114 -0.043066 0.057980
19.94153 7.89492 7.01066 0.313370 -0.454169 0.174032
15.49739 5.83066 5.65797 0.085848 0.167099 0.149828
16.47600 7.33542 3.97583 0.025033 0.031329 0.105862
15.55344 8.35361 8.35264 -0.036691 0.070141 -0.131786
16.09125 5.97523 8.24834 0.198730 0.231482 -0.032147
17.84255 8.68018 9.65108 0.144632 0.637531 0.335804
18.55830 7.18509 9.62237 0.591350 -0.408297 0.095689
18.49149 5.43739 3.89605 -0.265456 -0.055491 0.281618
18.02676 4.42237 5.16061 -0.120232 0.326444 -0.198506
-----------------------------------------------------------------------------------
total drift: 0.033213 -0.033796 0.007952
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.0884484384 eV
energy without entropy= -380.1009604729 energy(sigma->0) = -380.09261912
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.515 0.014 2.203
2 0.672 1.506 0.017 2.195
3 0.672 1.505 0.017 2.194
4 0.670 1.460 0.014 2.143
5 0.673 1.500 0.017 2.190
6 0.671 1.491 0.017 2.179
7 0.673 0.975 0.338 1.986
8 0.676 0.974 0.325 1.974
9 0.684 0.969 0.285 1.938
10 0.673 0.880 0.182 1.735
11 0.678 0.983 0.237 1.899
12 0.658 0.896 0.292 1.847
13 0.668 0.943 0.318 1.929
14 0.674 0.963 0.277 1.913
15 0.677 0.974 0.234 1.885
16 0.679 0.970 0.229 1.878
17 1.244 2.950 0.010 4.204
18 1.246 2.961 0.007 4.214
19 1.242 2.952 0.010 4.204
20 1.246 2.946 0.011 4.202
21 1.244 2.928 0.009 4.181
22 1.237 2.973 0.005 4.215
23 1.240 2.956 0.010 4.205
24 1.244 2.953 0.011 4.208
25 0.972 2.165 0.006 3.143
26 0.962 2.233 0.013 3.209
27 0.979 2.145 0.013 3.138
28 0.974 2.171 0.006 3.152
29 0.963 2.258 0.014 3.235
30 0.964 2.217 0.013 3.194
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.160 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.163
42 0.158 0.001 0.000 0.159
43 0.155 0.001 0.000 0.155
44 0.151 0.001 0.000 0.151
45 0.138 0.000 0.000 0.139
46 0.156 0.001 0.000 0.157
47 0.153 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.164
50 0.154 0.003 0.000 0.158
51 0.148 0.004 0.000 0.152
52 0.161 0.002 0.000 0.163
53 0.161 0.002 0.000 0.163
54 0.149 0.006 0.000 0.155
55 0.169 0.002 0.000 0.172
56 0.154 0.002 0.000 0.156
57 0.166 0.002 0.000 0.169
58 0.161 0.002 0.000 0.163
59 0.163 0.002 0.000 0.165
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.156 0.001 0.000 0.157
65 0.151 0.001 0.000 0.151
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.149 0.001 0.000 0.150
69 0.165 0.004 0.000 0.170
70 0.165 0.004 0.000 0.170
71 0.159 0.004 0.000 0.163
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.12 55.42 2.96 91.50
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 656.341
User time (sec): 587.891
System time (sec): 68.450
Elapsed time (sec): 658.434
Maximum memory used (kb): 1291480.
Average memory used (kb): N/A
Minor page faults: 338669
Major page faults: 0
Voluntary context switches: 12347