iterations/neb0_image07_iter36_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:39:21
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 0.223 0.526 0.339- 31 1.10 32 1.10 8 1.85 7 1.87
2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.647 0.473- 53 1.08 52 1.16 12 1.69 13 1.89
5 0.582 0.595 0.553- 55 1.16 12 1.95
6 0.587 0.777 0.473- 60 1.10 59 1.10 58 1.11 13 1.91
7 0.276 0.488 0.297- 18 1.65 17 1.65 2 1.87 1 1.87
8 0.177 0.534 0.258- 20 1.65 19 1.67 1 1.85 3 1.87
9 0.367 0.538 0.371- 51 1.39 42 1.45 43 1.50 18 1.65 25 1.76 27 2.20
10 0.437 0.460 0.329- 45 1.52 25 1.79
11 0.381 0.417 0.502- 46 1.50 47 1.51 25 1.73 26 1.73
12 0.619 0.585 0.447- 22 1.68 4 1.69 21 1.88 5 1.95
13 0.637 0.730 0.426- 24 1.66 23 1.68 4 1.89 6 1.91
14 0.629 0.422 0.424- 64 1.47 63 1.53 22 1.64 28 1.76
15 0.563 0.322 0.352- 65 1.49 66 1.49 28 1.70 30 1.76
16 0.559 0.368 0.550- 67 1.51 68 1.52 29 1.64 28 1.84
17 0.289 0.517 0.197- 33 0.99 7 1.65
18 0.314 0.513 0.369- 9 1.65 7 1.65
19 0.201 0.563 0.166- 40 0.98 8 1.67
20 0.141 0.593 0.289- 41 0.98 8 1.65
21 0.585 0.591 0.342- 54 1.05 12 1.88
22 0.626 0.502 0.449- 14 1.64 12 1.68
23 0.630 0.716 0.316- 61 0.97 13 1.68
24 0.683 0.776 0.440- 62 0.96 13 1.66
25 0.394 0.467 0.411- 11 1.73 9 1.76 10 1.79
26 0.353 0.457 0.588- 48 1.01 49 1.01 11 1.73
27 0.412 0.572 0.265- 42 0.97 9 2.20
28 0.582 0.371 0.437- 15 1.70 14 1.76 16 1.84
29 0.595 0.387 0.629- 69 1.02 70 1.03 16 1.64
30 0.596 0.257 0.310- 72 1.01 71 1.01 15 1.76
31 0.212 0.497 0.397- 1 1.10
32 0.232 0.576 0.363- 1 1.10
33 0.265 0.542 0.167- 17 0.99
34 0.270 0.371 0.357- 2 1.10
35 0.307 0.375 0.266- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.461 0.191- 3 1.10
38 0.130 0.437 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.182 0.584 0.121- 19 0.98
41 0.113 0.580 0.314- 20 0.98
42 0.382 0.557 0.283- 27 0.97 9 1.45
43 0.369 0.596 0.435- 9 1.50
44 0.482 0.445 0.408-
45 0.453 0.420 0.248- 10 1.52
46 0.350 0.366 0.462- 11 1.50
47 0.423 0.386 0.537- 11 1.51
48 0.322 0.475 0.574- 26 1.01
49 0.369 0.489 0.629- 26 1.01
50 0.478 0.554 0.312-
51 0.388 0.593 0.332- 9 1.39
52 0.638 0.643 0.542- 4 1.16
53 0.691 0.635 0.466- 4 1.08
54 0.602 0.623 0.298- 21 1.05
55 0.575 0.601 0.629- 5 1.16
56 0.599 0.513 0.535-
57 0.543 0.614 0.494-
58 0.586 0.827 0.443- 6 1.11
59 0.589 0.784 0.546- 6 1.10
60 0.555 0.754 0.458- 6 1.10
61 0.637 0.753 0.277- 23 0.97
62 0.683 0.807 0.489- 24 0.96
63 0.639 0.419 0.324- 14 1.53
64 0.668 0.403 0.478- 14 1.47
65 0.521 0.291 0.385- 15 1.49
66 0.555 0.366 0.273- 15 1.49
67 0.521 0.418 0.563- 16 1.51
68 0.540 0.297 0.559- 16 1.52
69 0.599 0.435 0.649- 29 1.02
70 0.621 0.358 0.648- 29 1.03
71 0.621 0.271 0.268- 30 1.01
72 0.606 0.220 0.351- 30 1.01
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)
0.223201090 0.525948290 0.338787770
0.275679330 0.394937650 0.292114930
0.145580800 0.454392060 0.241003110
0.655470760 0.646844990 0.472838700
0.581969380 0.594526950 0.552992650
0.587188740 0.776856380 0.472783490
0.276363490 0.488330260 0.297204690
0.176837510 0.534229110 0.258300370
0.366595290 0.538235770 0.371092120
0.437222200 0.459885300 0.328731030
0.380833090 0.417351680 0.501839350
0.619154370 0.585199600 0.447167040
0.637441450 0.730326820 0.425789200
0.629227750 0.422207430 0.423864800
0.563227650 0.322472430 0.352117710
0.558525200 0.367934280 0.549921240
0.289128700 0.516895550 0.197009440
0.314277160 0.513267630 0.369414650
0.201228780 0.562523260 0.165819120
0.141397270 0.593238070 0.288902280
0.584788790 0.590684000 0.342325600
0.626102690 0.501668420 0.448749590
0.630291700 0.716422840 0.316238810
0.683218570 0.776078060 0.439779440
0.394000220 0.466666560 0.410958990
0.352610350 0.456837600 0.587944550
0.411634570 0.572060790 0.264706920
0.582063780 0.370982140 0.437037930
0.594603060 0.386676170 0.628615660
0.596424310 0.257457890 0.309680810
0.212140280 0.497043960 0.397334180
0.232326630 0.576365440 0.362680270
0.264819780 0.541669230 0.167403540
0.270295680 0.370929870 0.357022530
0.307291610 0.375242180 0.265614290
0.248919250 0.378366630 0.247078940
0.119035700 0.460970410 0.190992130
0.129838510 0.437388370 0.303583680
0.167617260 0.413883990 0.218021610
0.181851630 0.583807700 0.121129230
0.112700610 0.580049830 0.314024240
0.382376450 0.556594960 0.282946220
0.369048340 0.595615580 0.435476630
0.481606750 0.445302950 0.407882050
0.452563610 0.419875010 0.247920120
0.349988840 0.366386230 0.461764940
0.422977530 0.385978160 0.536683890
0.322055030 0.475172630 0.573704070
0.368867440 0.489313610 0.628520340
0.477713500 0.553596030 0.311652840
0.388014780 0.592523550 0.332132070
0.638310540 0.642738550 0.542105470
0.690525020 0.634666830 0.465817070
0.601531500 0.622835490 0.297765790
0.575153180 0.601150070 0.628801050
0.599149510 0.512674370 0.535489920
0.542735930 0.614200420 0.493640240
0.586183090 0.827461690 0.442697130
0.588833280 0.783550840 0.545797890
0.554541980 0.754163200 0.457723130
0.637487350 0.753054880 0.276913910
0.682600310 0.806981150 0.488736700
0.638836470 0.418690040 0.323911710
0.668179590 0.402716390 0.477538030
0.521343720 0.290685370 0.384597530
0.554551430 0.365759310 0.272752450
0.521373920 0.417666320 0.562954730
0.540438550 0.297400290 0.558667710
0.598641860 0.434652850 0.649347170
0.621355420 0.357975860 0.648370070
0.621457620 0.270604090 0.267796230
0.606110260 0.220460530 0.351084170
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)
0.22320109 0.52594829 0.33878777
0.27567933 0.39493765 0.29211493
0.14558080 0.45439206 0.24100311
0.65547076 0.64684499 0.47283870
0.58196938 0.59452695 0.55299265
0.58718874 0.77685638 0.47278349
0.27636349 0.48833026 0.29720469
0.17683751 0.53422911 0.25830037
0.36659529 0.53823577 0.37109212
0.43722220 0.45988530 0.32873103
0.38083309 0.41735168 0.50183935
0.61915437 0.58519960 0.44716704
0.63744145 0.73032682 0.42578920
0.62922775 0.42220743 0.42386480
0.56322765 0.32247243 0.35211771
0.55852520 0.36793428 0.54992124
0.28912870 0.51689555 0.19700944
0.31427716 0.51326763 0.36941465
0.20122878 0.56252326 0.16581912
0.14139727 0.59323807 0.28890228
0.58478879 0.59068400 0.34232560
0.62610269 0.50166842 0.44874959
0.63029170 0.71642284 0.31623881
0.68321857 0.77607806 0.43977944
0.39400022 0.46666656 0.41095899
0.35261035 0.45683760 0.58794455
0.41163457 0.57206079 0.26470692
0.58206378 0.37098214 0.43703793
0.59460306 0.38667617 0.62861566
0.59642431 0.25745789 0.30968081
0.21214028 0.49704396 0.39733418
0.23232663 0.57636544 0.36268027
0.26481978 0.54166923 0.16740354
0.27029568 0.37092987 0.35702253
0.30729161 0.37524218 0.26561429
0.24891925 0.37836663 0.24707894
0.11903570 0.46097041 0.19099213
0.12983851 0.43738837 0.30358368
0.16761726 0.41388399 0.21802161
0.18185163 0.58380770 0.12112923
0.11270061 0.58004983 0.31402424
0.38237645 0.55659496 0.28294622
0.36904834 0.59561558 0.43547663
0.48160675 0.44530295 0.40788205
0.45256361 0.41987501 0.24792012
0.34998884 0.36638623 0.46176494
0.42297753 0.38597816 0.53668389
0.32205503 0.47517263 0.57370407
0.36886744 0.48931361 0.62852034
0.47771350 0.55359603 0.31165284
0.38801478 0.59252355 0.33213207
0.63831054 0.64273855 0.54210547
0.69052502 0.63466683 0.46581707
0.60153150 0.62283549 0.29776579
0.57515318 0.60115007 0.62880105
0.59914951 0.51267437 0.53548992
0.54273593 0.61420042 0.49364024
0.58618309 0.82746169 0.44269713
0.58883328 0.78355084 0.54579789
0.55454198 0.75416320 0.45772313
0.63748735 0.75305488 0.27691391
0.68260031 0.80698115 0.48873670
0.63883647 0.41869004 0.32391171
0.66817959 0.40271639 0.47753803
0.52134372 0.29068537 0.38459753
0.55455143 0.36575931 0.27275245
0.52137392 0.41766632 0.56295473
0.54043855 0.29740029 0.55866771
0.59864186 0.43465285 0.64934717
0.62135542 0.35797586 0.64837007
0.62145762 0.27060409 0.26779623
0.60611026 0.22046053 0.35108417
position of ions in cartesian coordinates (Angst):
6.69603270 10.51896580 5.08181655
8.27037990 7.89875300 4.38172395
4.36742400 9.08784120 3.61504665
19.66412280 12.93689980 7.09258050
17.45908140 11.89053900 8.29488975
17.61566220 15.53712760 7.09175235
8.29090470 9.76660520 4.45807035
5.30512530 10.68458220 3.87450555
10.99785870 10.76471540 5.56638180
13.11666600 9.19770600 4.93096545
11.42499270 8.34703360 7.52759025
18.57463110 11.70399200 6.70750560
19.12324350 14.60653640 6.38683800
18.87683250 8.44414860 6.35797200
16.89682950 6.44944860 5.28176565
16.75575600 7.35868560 8.24881860
8.67386100 10.33791100 2.95514160
9.42831480 10.26535260 5.54121975
6.03686340 11.25046520 2.48728680
4.24191810 11.86476140 4.33353420
17.54366370 11.81368000 5.13488400
18.78308070 10.03336840 6.73124385
18.90875100 14.32845680 4.74358215
20.49655710 15.52156120 6.59669160
11.82000660 9.33333120 6.16438485
10.57831050 9.13675200 8.81916825
12.34903710 11.44121580 3.97060380
17.46191340 7.41964280 6.55556895
17.83809180 7.73352340 9.42923490
17.89272930 5.14915780 4.64521215
6.36420840 9.94087920 5.96001270
6.96979890 11.52730880 5.44020405
7.94459340 10.83338460 2.51105310
8.10887040 7.41859740 5.35533795
9.21874830 7.50484360 3.98421435
7.46757750 7.56733260 3.70618410
3.57107100 9.21940820 2.86488195
3.89515530 8.74776740 4.55375520
5.02851780 8.27767980 3.27032415
5.45554890 11.67615400 1.81693845
3.38101830 11.60099660 4.71036360
11.47129350 11.13189920 4.24419330
11.07145020 11.91231160 6.53214945
14.44820250 8.90605900 6.11823075
13.57690830 8.39750020 3.71880180
10.49966520 7.32772460 6.92647410
12.68932590 7.71956320 8.05025835
9.66165090 9.50345260 8.60556105
11.06602320 9.78627220 9.42780510
14.33140500 11.07192060 4.67479260
11.64044340 11.85047100 4.98198105
19.14931620 12.85477100 8.13158205
20.71575060 12.69333660 6.98725605
18.04594500 12.45670980 4.46648685
17.25459540 12.02300140 9.43201575
17.97448530 10.25348740 8.03234880
16.28207790 12.28400840 7.40460360
17.58549270 16.54923380 6.64045695
17.66499840 15.67101680 8.18696835
16.63625940 15.08326400 6.86584695
19.12462050 15.06109760 4.15370865
20.47800930 16.13962300 7.33105050
19.16509410 8.37380080 4.85867565
20.04538770 8.05432780 7.16307045
15.64031160 5.81370740 5.76896295
16.63654290 7.31518620 4.09128675
15.64121760 8.35332640 8.44432095
16.21315650 5.94800580 8.38001565
17.95925580 8.69305700 9.74020755
18.64066260 7.15951720 9.72555105
18.64372860 5.41208180 4.01694345
18.18330780 4.40921060 5.26626255
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2390
Maximum index for augmentation-charges 1424 (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) : 0.1431423E+04 (-0.4410583E+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 = 14824.69204514
-Hartree energ DENC = -20368.86589174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.64955463
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00495285
eigenvalues EBANDS = -1092.89725459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1431.42345278 eV
energy without entropy = 1431.42840563 energy(sigma->0) = 1431.42510373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1194376E+04 (-0.1120816E+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 = 14824.69204514
-Hartree energ DENC = -20368.86589174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.64955463
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02858471
eigenvalues EBANDS = -2287.30670913
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.04753580 eV
energy without entropy = 237.01895109 energy(sigma->0) = 237.03800756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5761305E+03 (-0.5712835E+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 = 14824.69204514
-Hartree energ DENC = -20368.86589174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.64955463
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2863.42021026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.08295423 eV
energy without entropy = -339.09455004 energy(sigma->0) = -339.08681950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7062258E+02 (-0.7002676E+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 = 14824.69204514
-Hartree energ DENC = -20368.86589174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.64955463
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159877
eigenvalues EBANDS = -2934.04279549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70553650 eV
energy without entropy = -409.71713527 energy(sigma->0) = -409.70940275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1695669E+01 (-0.1689813E+01)
number of electron 183.9999978 magnetization
augmentation part 8.0450634 magnetization
Broyden mixing:
rms(total) = 0.41419E+01 rms(broyden)= 0.41394E+01
rms(prec ) = 0.42989E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -20368.86589174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.64955463
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01161769
eigenvalues EBANDS = -2935.73848304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40120512 eV
energy without entropy = -411.41282282 energy(sigma->0) = -411.40507769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4286149E+02 (-0.1437405E+02)
number of electron 183.9999972 magnetization
augmentation part 6.0853778 magnetization
Broyden mixing:
rms(total) = 0.20372E+01 rms(broyden)= 0.20364E+01
rms(prec ) = 0.20742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
1.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -20776.72567296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.68936275
PAW double counting = 9918.07769441 -9772.18673088
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2504.33971227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.53971238 eV
energy without entropy = -368.55130821 energy(sigma->0) = -368.54357766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3138485E+01 (-0.1163287E+01)
number of electron 183.9999972 magnetization
augmentation part 5.8930931 magnetization
Broyden mixing:
rms(total) = 0.10123E+01 rms(broyden)= 0.10120E+01
rms(prec ) = 0.10376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
1.2473 1.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -20894.96900117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.33738620
PAW double counting = 14335.23281452 -14189.75612041
entropy T*S EENTRO = 0.01159779
eigenvalues EBANDS = -2389.19165492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.40122724 eV
energy without entropy = -365.41282503 energy(sigma->0) = -365.40509317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1372267E+01 (-0.1901631E+00)
number of electron 183.9999973 magnetization
augmentation part 5.9225015 magnetization
Broyden mixing:
rms(total) = 0.43852E+00 rms(broyden)= 0.43847E+00
rms(prec ) = 0.45755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
2.2197 1.0163 1.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -20971.47279821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31337293
PAW double counting = 16535.89620939 -16390.66585672
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -2315.04523416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.02896016 eV
energy without entropy = -364.04055603 energy(sigma->0) = -364.03282545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5321489E+00 (-0.8113262E-01)
number of electron 183.9999974 magnetization
augmentation part 5.9284041 magnetization
Broyden mixing:
rms(total) = 0.10908E+00 rms(broyden)= 0.10894E+00
rms(prec ) = 0.12895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
2.2920 1.0940 1.0940 0.8394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21046.34142716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.86195278
PAW double counting = 18095.15792508 -17950.09828617
entropy T*S EENTRO = 0.01159861
eigenvalues EBANDS = -2243.02232512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.49681123 eV
energy without entropy = -363.50840984 energy(sigma->0) = -363.50067743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6843067E-01 (-0.1477223E-01)
number of electron 183.9999974 magnetization
augmentation part 5.9123528 magnetization
Broyden mixing:
rms(total) = 0.74165E-01 rms(broyden)= 0.74131E-01
rms(prec ) = 0.91773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.2059 1.4702 1.0593 1.0593 0.7699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21069.95984999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55025442
PAW double counting = 18190.97763823 -18045.92708422
entropy T*S EENTRO = 0.01159619
eigenvalues EBANDS = -2220.01468593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.42838055 eV
energy without entropy = -363.43997675 energy(sigma->0) = -363.43224595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3504177E-01 (-0.3370091E-02)
number of electron 183.9999974 magnetization
augmentation part 5.9028890 magnetization
Broyden mixing:
rms(total) = 0.45749E-01 rms(broyden)= 0.45738E-01
rms(prec ) = 0.62617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
2.2524 2.2524 1.1021 1.1021 0.7908 0.7908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21087.84477772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.85385567
PAW double counting = 18163.91470092 -18018.81002418
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -2202.45244072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.39333878 eV
energy without entropy = -363.40493529 energy(sigma->0) = -363.39720428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2562799E-01 (-0.1371366E-02)
number of electron 183.9999974 magnetization
augmentation part 5.9040728 magnetization
Broyden mixing:
rms(total) = 0.22839E-01 rms(broyden)= 0.22836E-01
rms(prec ) = 0.38271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
2.5825 2.5825 1.1134 1.1134 0.8470 0.8703 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21108.88156445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.16863022
PAW double counting = 18127.61028981 -17982.45019796
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -2181.76021569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.36771079 eV
energy without entropy = -363.37930734 energy(sigma->0) = -363.37157631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5234276E-02 (-0.1469125E-02)
number of electron 183.9999974 magnetization
augmentation part 5.9021548 magnetization
Broyden mixing:
rms(total) = 0.16615E-01 rms(broyden)= 0.16609E-01
rms(prec ) = 0.26692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
2.8810 2.5341 1.1875 1.1875 1.0018 1.0018 0.8305 0.7258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21126.82589563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.42313429
PAW double counting = 18107.65274216 -17962.46370395
entropy T*S EENTRO = 0.01159667
eigenvalues EBANDS = -2164.09410079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.36247651 eV
energy without entropy = -363.37407318 energy(sigma->0) = -363.36634207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9327825E-02 (-0.7614478E-03)
number of electron 183.9999974 magnetization
augmentation part 5.9021066 magnetization
Broyden mixing:
rms(total) = 0.11635E-01 rms(broyden)= 0.11630E-01
rms(prec ) = 0.18315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
3.4884 2.5233 1.7569 1.1083 1.1083 0.9786 0.9786 0.8959 0.7680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21139.16225902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.53036078
PAW double counting = 18089.16740983 -17943.96392521
entropy T*S EENTRO = 0.01159666
eigenvalues EBANDS = -2151.88873811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.37180434 eV
energy without entropy = -363.38340100 energy(sigma->0) = -363.37566989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1241874E-01 (-0.4193900E-03)
number of electron 183.9999974 magnetization
augmentation part 5.9010535 magnetization
Broyden mixing:
rms(total) = 0.62449E-02 rms(broyden)= 0.62410E-02
rms(prec ) = 0.10112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6755
5.0598 2.4744 2.3616 1.0928 1.0928 1.0007 1.0007 1.0155 0.9104 0.7460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21151.28334392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.62439324
PAW double counting = 18078.01152583 -17932.80008811
entropy T*S EENTRO = 0.01159675
eigenvalues EBANDS = -2139.88205761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.38422308 eV
energy without entropy = -363.39581983 energy(sigma->0) = -363.38808866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8765782E-02 (-0.3312230E-03)
number of electron 183.9999974 magnetization
augmentation part 5.9001864 magnetization
Broyden mixing:
rms(total) = 0.44054E-02 rms(broyden)= 0.44024E-02
rms(prec ) = 0.62492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
5.6674 2.6530 2.3528 1.2621 1.1651 1.1651 0.9159 0.9159 0.7422 0.9261
0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21158.83288432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.67350130
PAW double counting = 18075.90794467 -17930.69317249
entropy T*S EENTRO = 0.01159673
eigenvalues EBANDS = -2132.39372548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.39298886 eV
energy without entropy = -363.40458559 energy(sigma->0) = -363.39685444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9778706E-02 (-0.1006059E-03)
number of electron 183.9999974 magnetization
augmentation part 5.9010795 magnetization
Broyden mixing:
rms(total) = 0.35288E-02 rms(broyden)= 0.35265E-02
rms(prec ) = 0.45899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
5.8582 2.7279 2.5482 1.4430 1.4430 0.9600 0.9600 1.0427 1.0427 0.7406
0.9022 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21160.99070795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.66290055
PAW double counting = 18078.62038155 -17933.40415242
entropy T*S EENTRO = 0.01159675
eigenvalues EBANDS = -2130.23653679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.40276757 eV
energy without entropy = -363.41436431 energy(sigma->0) = -363.40663315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7048604E-02 (-0.4121361E-04)
number of electron 183.9999974 magnetization
augmentation part 5.9007727 magnetization
Broyden mixing:
rms(total) = 0.19490E-02 rms(broyden)= 0.19485E-02
rms(prec ) = 0.27528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8211
6.9563 3.3044 2.2562 2.2562 1.2163 1.2163 0.7398 0.8950 0.8950 1.0241
1.0241 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21162.07884984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.66056439
PAW double counting = 18086.64788696 -17941.43311849
entropy T*S EENTRO = 0.01159673
eigenvalues EBANDS = -2129.15164668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.40981617 eV
energy without entropy = -363.42141290 energy(sigma->0) = -363.41368175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4603207E-02 (-0.2463330E-04)
number of electron 183.9999974 magnetization
augmentation part 5.9006887 magnetization
Broyden mixing:
rms(total) = 0.14048E-02 rms(broyden)= 0.14043E-02
rms(prec ) = 0.18442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8381
7.1943 3.7019 2.3977 2.3977 1.2216 1.2216 0.9870 0.9870 0.7402 1.0614
0.9644 0.9644 0.9468 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21162.86952062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.65201037
PAW double counting = 18087.96714532 -17942.75147682
entropy T*S EENTRO = 0.01159673
eigenvalues EBANDS = -2128.35792511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.41441938 eV
energy without entropy = -363.42601611 energy(sigma->0) = -363.41828495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2287005E-02 (-0.1175420E-04)
number of electron 183.9999974 magnetization
augmentation part 5.9005259 magnetization
Broyden mixing:
rms(total) = 0.95927E-03 rms(broyden)= 0.95888E-03
rms(prec ) = 0.12410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8383
7.4284 3.9337 2.3629 2.3629 1.3639 1.3639 1.1836 1.1836 0.9571 0.9571
0.7388 0.8867 0.8867 0.9828 0.9828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21163.15712882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.65017846
PAW double counting = 18088.64009230 -17943.42446281
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -2128.07073297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.41670638 eV
energy without entropy = -363.42830311 energy(sigma->0) = -363.42057196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1094385E-02 (-0.3957420E-05)
number of electron 183.9999974 magnetization
augmentation part 5.9004373 magnetization
Broyden mixing:
rms(total) = 0.67570E-03 rms(broyden)= 0.67532E-03
rms(prec ) = 0.87511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8718
7.5733 4.4361 2.5430 2.5430 1.5973 1.5973 1.0400 1.0400 1.0503 1.0503
0.9700 0.9700 0.7390 1.0152 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21163.30331400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.64868822
PAW double counting = 18087.68571249 -17942.47020446
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -2127.92403048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.41780077 eV
energy without entropy = -363.42939749 energy(sigma->0) = -363.42166634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8192922E-03 (-0.3616264E-05)
number of electron 183.9999974 magnetization
augmentation part 5.9005152 magnetization
Broyden mixing:
rms(total) = 0.43412E-03 rms(broyden)= 0.43390E-03
rms(prec ) = 0.55622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9185
8.0335 5.0948 2.6097 2.6097 2.0103 1.2033 1.2033 1.2398 1.2398 0.9613
0.9613 0.9828 0.9828 0.7392 0.8978 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21163.38710180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.64760169
PAW double counting = 18087.10352568 -17941.88777636
entropy T*S EENTRO = 0.01159673
eigenvalues EBANDS = -2127.84021673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.41862006 eV
energy without entropy = -363.43021679 energy(sigma->0) = -363.42248564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3361968E-03 (-0.1454010E-05)
number of electron 183.9999974 magnetization
augmentation part 5.9004831 magnetization
Broyden mixing:
rms(total) = 0.29393E-03 rms(broyden)= 0.29358E-03
rms(prec ) = 0.37547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9304
8.2191 5.4061 2.9105 2.5093 2.1236 1.1468 1.1468 1.3568 1.3568 0.9635
0.9635 0.7394 1.0657 1.0657 0.9298 0.9298 0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21163.45071907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.64767598
PAW double counting = 18087.21940753 -17942.00385506
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -2127.77681309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.41895626 eV
energy without entropy = -363.43055298 energy(sigma->0) = -363.42282183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1877404E-03 (-0.4846778E-06)
number of electron 183.9999974 magnetization
augmentation part 5.9004733 magnetization
Broyden mixing:
rms(total) = 0.16827E-03 rms(broyden)= 0.16817E-03
rms(prec ) = 0.22717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9390
8.3446 5.7023 3.0638 2.4752 2.1500 1.7843 1.2080 1.2080 1.1970 1.1970
0.9620 0.9620 1.1679 0.9763 0.9763 0.7393 0.9042 0.9110 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21163.47975081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.64753494
PAW double counting = 18086.91458124 -17941.69898997
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -2127.74786684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.41914400 eV
energy without entropy = -363.43074072 energy(sigma->0) = -363.42300957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9860760E-04 (-0.3327555E-06)
number of electron 183.9999974 magnetization
augmentation part 5.9004815 magnetization
Broyden mixing:
rms(total) = 0.14256E-03 rms(broyden)= 0.14247E-03
rms(prec ) = 0.17588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9800
8.4083 6.0568 3.6528 2.5774 2.2626 1.9113 1.1882 1.1882 1.3719 1.3719
0.9658 0.9658 0.7393 1.0762 1.0762 1.0829 0.9498 0.9498 0.9021 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21163.50295687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.64744192
PAW double counting = 18086.77216388 -17941.55655005
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -2127.72468895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.41924260 eV
energy without entropy = -363.43083933 energy(sigma->0) = -363.42310818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6667333E-04 (-0.2430217E-06)
number of electron 183.9999974 magnetization
augmentation part 5.9004716 magnetization
Broyden mixing:
rms(total) = 0.98150E-04 rms(broyden)= 0.98117E-04
rms(prec ) = 0.11421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0082
8.6271 6.4187 4.1068 2.5382 2.5382 1.9853 1.2307 1.2307 1.3736 1.3736
1.2213 1.2213 0.9660 0.9660 0.9878 0.9878 0.7393 0.9413 0.9413 0.8882
0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21163.52128639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.64758672
PAW double counting = 18086.64232154 -17941.42668930
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -2127.70658931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.41930928 eV
energy without entropy = -363.43090600 energy(sigma->0) = -363.42317485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2149658E-04 (-0.1227606E-06)
number of electron 183.9999974 magnetization
augmentation part 5.9004700 magnetization
Broyden mixing:
rms(total) = 0.65123E-04 rms(broyden)= 0.65080E-04
rms(prec ) = 0.75768E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9826
8.6736 6.5317 4.3048 2.5792 2.5792 2.0403 1.2570 1.2570 1.2868 1.2868
1.2545 1.2545 0.9668 0.9668 1.0370 1.0370 0.9518 0.9518 0.7393 0.9150
0.9150 0.8321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21163.52757222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.64752871
PAW double counting = 18086.76584982 -17941.55020460
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -2127.70027994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.41933077 eV
energy without entropy = -363.43092750 energy(sigma->0) = -363.42319635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8587527E-05 (-0.4905094E-07)
number of electron 183.9999974 magnetization
augmentation part 5.9004700 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14824.69204514
-Hartree energ DENC = -21163.53017810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.64749474
PAW double counting = 18086.79131561 -17941.57565615
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -2127.69766292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.41933936 eV
energy without entropy = -363.43093609 energy(sigma->0) = -363.42320494
--------------------------------------------------------------------------------------------------------
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 -57.7627 2 -57.6968 3 -58.1297 4 -57.7695 5 -57.7916
6 -57.9315 7 -93.3835 8 -93.6270 9 -94.5409 10 -93.8830
11 -93.1701 12 -93.7613 13 -93.7202 14 -93.3090 15 -92.5075
16 -92.8620 17 -79.6699 18 -80.4285 19 -80.6392 20 -80.3826
21 -78.7305 22 -80.4645 23 -80.2648 24 -80.1728 25 -72.6672
26 -72.6466 27 -73.1433 28 -71.9420 29 -72.6427 30 -72.0355
31 -41.9451 32 -41.8342 33 -43.6253 34 -41.4798 35 -41.4511
36 -41.5448 37 -41.9203 38 -41.9496 39 -41.8889 40 -44.7917
41 -44.7526 42 -46.8205 43 -41.0880 44 -38.3889 45 -40.8271
46 -39.8589 47 -40.0482 48 -43.3760 49 -43.3033 50 -38.3155
51 -44.6217 52 -41.8319 53 -42.0277 54 -42.1352 55 -41.0478
56 -40.6594 57 -39.5161 58 -41.6204 59 -41.5865 60 -41.4418
61 -44.6671 62 -44.7418 63 -39.6282 64 -40.0482 65 -39.5379
66 -39.3889 67 -39.5623 68 -39.7044 69 -43.2615 70 -43.2074
71 -42.7865 72 -42.8646
E-fermi : -3.3231 XC(G=0): -1.0451 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1642 2.00000
2 -24.9024 2.00000
3 -24.6890 2.00000
4 -24.5765 2.00000
5 -24.5673 2.00000
6 -24.4184 2.00000
7 -23.9394 2.00000
8 -22.2548 2.00000
9 -22.2227 2.00000
10 -20.8562 2.00000
11 -20.8480 2.00000
12 -20.2150 2.00000
13 -20.1069 2.00000
14 -19.4698 2.00000
15 -17.7111 2.00000
16 -17.4366 2.00000
17 -16.9331 2.00000
18 -16.7393 2.00000
19 -16.5400 2.00000
20 -14.7148 2.00000
21 -14.0009 2.00000
22 -13.6036 2.00000
23 -13.5931 2.00000
24 -13.4074 2.00000
25 -13.1862 2.00000
26 -12.8076 2.00000
27 -12.6961 2.00000
28 -12.4484 2.00000
29 -12.3605 2.00000
30 -11.9933 2.00000
31 -11.7355 2.00000
32 -11.6754 2.00000
33 -11.6093 2.00000
34 -11.4050 2.00000
35 -11.2346 2.00000
36 -11.0077 2.00000
37 -10.7142 2.00000
38 -10.4604 2.00000
39 -10.4242 2.00000
40 -10.3895 2.00000
41 -10.2392 2.00000
42 -10.1250 2.00000
43 -10.1142 2.00000
44 -9.9764 2.00000
45 -9.9269 2.00000
46 -9.7092 2.00000
47 -9.6964 2.00000
48 -9.6524 2.00000
49 -9.4887 2.00000
50 -9.4116 2.00000
51 -9.3042 2.00000
52 -9.2824 2.00000
53 -9.1746 2.00000
54 -9.0646 2.00000
55 -8.9714 2.00000
56 -8.8980 2.00000
57 -8.8322 2.00000
58 -8.7229 2.00000
59 -8.6094 2.00000
60 -8.5327 2.00000
61 -8.4032 2.00000
62 -8.3223 2.00000
63 -8.1441 2.00000
64 -8.1277 2.00000
65 -8.0413 2.00000
66 -7.9690 2.00000
67 -7.9652 2.00000
68 -7.8188 2.00000
69 -7.7744 2.00000
70 -7.6444 2.00000
71 -7.5524 2.00000
72 -7.2438 2.00000
73 -7.2284 2.00000
74 -7.1272 2.00000
75 -6.9807 2.00000
76 -6.9503 2.00000
77 -6.9102 2.00000
78 -6.8292 2.00000
79 -6.7668 2.00000
80 -6.7261 2.00000
81 -6.4129 2.00000
82 -6.3977 2.00000
83 -6.2641 2.00000
84 -6.1396 2.00000
85 -5.9700 2.00000
86 -5.8936 2.00000
87 -5.6544 2.00000
88 -5.4816 2.00000
89 -5.4746 2.00000
90 -5.2071 2.00000
91 -4.1459 2.00000
92 -3.4915 2.00000
93 -2.5578 -0.00000
94 -1.4158 -0.00000
95 -1.0391 -0.00000
96 -0.9728 -0.00000
97 -0.8456 -0.00000
98 -0.5012 -0.00000
99 -0.4498 -0.00000
100 -0.2206 -0.00000
101 -0.2054 -0.00000
102 -0.0776 -0.00000
103 0.0329 -0.00000
104 0.0583 -0.00000
105 0.0930 -0.00000
106 0.1395 -0.00000
107 0.2261 -0.00000
108 0.2725 -0.00000
109 0.2868 -0.00000
110 0.3467 -0.00000
111 0.3815 -0.00000
112 0.4107 -0.00000
113 0.4260 -0.00000
114 0.5272 -0.00000
115 0.5578 -0.00000
116 0.6082 -0.00000
117 0.6369 -0.00000
118 0.6565 -0.00000
119 0.7076 -0.00000
120 0.7343 -0.00000
121 0.7600 -0.00000
122 0.8040 -0.00000
123 0.8292 -0.00000
124 0.8399 -0.00000
125 0.9155 -0.00000
126 0.9420 -0.00000
127 0.9488 -0.00000
128 0.9863 -0.00000
129 1.0257 -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
10.192 13.552 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.552 18.021 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.325 0.002 -0.003 8.463 -0.003 0.005
0.003 0.004 0.002 -4.323 0.001 -0.003 8.459 -0.002
-0.001 -0.001 -0.003 0.001 -4.319 0.005 -0.002 8.451
-0.003 -0.004 8.463 -0.003 0.005 -18.696 0.005 -0.010
-0.010 -0.013 -0.003 8.459 -0.002 0.005 -18.687 0.003
0.002 0.002 0.005 -0.002 8.451 -0.010 0.003 -18.672
total augmentation occupancy for first ion, spin component: 1
7.347 -3.128 0.085 0.188 -0.015 0.012 0.030 -0.002
-3.128 1.358 -0.062 -0.151 0.015 -0.007 -0.017 0.001
0.085 -0.062 1.594 -0.003 -0.006 0.138 -0.003 0.006
0.188 -0.151 -0.003 1.595 0.010 -0.003 0.132 -0.001
-0.015 0.015 -0.006 0.010 1.625 0.006 -0.001 0.126
0.012 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.002 0.001 0.006 -0.001 0.126 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 4156.40905 4427.86798 6240.40266 553.98103 -564.48705 1064.29751
Hartree 6176.39765 6592.39436 8394.74532 483.01098 -502.63048 1091.95373
E(xc) -718.33025 -719.12973 -718.11648 -0.16900 -0.61010 -0.68743
Local -12310.49596-13022.11121-16599.66573 -1028.74906 1046.07440 -2175.14933
n-local -54.48506 -50.58912 -52.81076 2.88739 6.10505 0.47043
augment 9.48410 10.07329 8.71372 -0.78559 0.97717 0.14267
Kinetic 2722.50823 2737.46832 2690.38414 0.82090 16.95428 19.01403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7494949 -11.2633594 -23.5843882 10.9966605 2.3832678 0.0416022
in kB -1.0235234 -2.0050999 -4.1984858 1.9576222 0.4242686 0.0074060
external PRESSURE = -2.4090364 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
-----------------------------------------------------------------------------------------------
0.111E+03 -.319E+02 -.108E+03 -.111E+03 0.308E+02 0.105E+03 -.465E+00 0.998E+00 0.328E+01 -.131E-04 -.310E-04 0.441E-04
0.668E+02 0.188E+03 0.236E+02 -.664E+02 -.185E+03 -.232E+02 -.335E+00 -.297E+01 -.349E+00 0.419E-04 -.164E-04 -.169E-04
0.161E+03 0.114E+03 0.271E+02 -.160E+03 -.112E+03 -.268E+02 -.177E+01 -.256E+01 -.258E+00 0.564E-04 0.496E-04 -.154E-05
-.190E+03 -.377E+02 -.698E+02 0.192E+03 0.413E+02 0.699E+02 0.235E+00 -.141E+01 0.998E+00 0.291E-04 0.436E-04 -.834E-04
0.482E+02 -.516E+02 -.161E+03 -.437E+02 0.536E+02 0.158E+03 -.721E+01 -.407E+01 -.234E+00 -.589E-04 0.506E-04 -.185E-04
0.572E+02 -.142E+03 -.560E+02 -.558E+02 0.140E+03 0.551E+02 -.121E+01 0.185E+01 0.906E+00 0.390E-04 -.823E-04 0.476E-04
0.979E+02 0.623E+02 -.152E+01 -.101E+03 -.639E+02 0.116E+00 0.258E+01 0.132E+01 0.966E+00 -.395E-04 -.699E-04 -.378E-04
0.125E+03 0.253E+02 -.145E+02 -.126E+03 -.279E+02 0.167E+02 0.191E+00 0.241E+01 -.199E+01 0.117E-04 -.176E-04 0.667E-04
-.126E+02 -.134E+03 -.324E+02 0.103E+02 0.134E+03 0.397E+02 -.658E+00 -.541E+01 -.126E+01 0.612E-04 0.772E-04 0.217E-04
-.790E+02 0.696E+02 0.102E+03 0.860E+02 -.734E+02 -.988E+02 -.186E+01 0.594E+01 0.102E-01 0.309E-05 -.339E-04 -.576E-04
0.397E+01 0.158E+03 -.980E+02 -.443E+01 -.160E+03 0.984E+02 0.223E+00 0.184E+01 -.341E-01 -.626E-04 -.375E-04 0.415E-05
-.811E+02 -.317E+02 -.102E+02 0.839E+02 0.390E+02 0.134E+02 -.926E+01 -.100E+02 -.497E+01 -.140E-04 0.405E-04 -.101E-03
-.308E+02 -.903E+02 -.424E+02 0.310E+02 0.915E+02 0.440E+02 -.171E+00 -.122E+01 -.177E+01 0.363E-04 -.251E-04 0.181E-04
-.189E+03 0.110E+03 0.572E+02 0.193E+03 -.113E+03 -.600E+02 -.384E+01 0.189E+01 0.121E+01 0.101E-03 -.500E-04 -.654E-04
0.436E+02 0.103E+03 0.922E+02 -.460E+02 -.103E+03 -.936E+02 0.193E+01 -.145E+01 -.382E-01 -.253E-04 -.269E-04 -.242E-04
0.738E+02 0.114E+03 -.833E+02 -.755E+02 -.113E+03 0.874E+02 -.180E-02 -.111E+01 -.654E+01 0.901E-05 -.493E-04 -.753E-04
-.538E+02 -.381E+02 0.278E+03 0.878E+02 0.303E+02 -.291E+03 -.342E+02 0.801E+01 0.125E+02 0.118E-04 -.868E-04 -.736E-04
0.111E+03 -.716E+02 -.137E+03 -.119E+03 0.711E+02 0.157E+03 0.830E+01 0.110E+01 -.199E+02 0.134E-03 0.295E-04 0.193E-04
0.783E+02 -.126E+03 0.244E+03 -.442E+02 0.121E+03 -.242E+03 -.344E+02 0.559E+01 -.217E+01 0.868E-04 -.208E-03 -.651E-04
0.251E+03 -.227E+03 -.601E+02 -.236E+03 0.261E+03 0.539E+02 -.155E+02 -.334E+02 0.639E+01 0.108E-03 -.156E-03 0.170E-03
0.703E+02 -.864E+01 0.207E+03 -.989E+02 -.107E+02 -.206E+03 0.319E+02 0.208E+02 -.256E+00 0.281E-04 0.130E-04 -.808E-04
-.219E+03 0.552E+02 -.232E+01 0.221E+03 -.531E+02 0.696E+01 -.160E+01 -.138E+01 -.467E+01 0.704E-04 0.647E-05 -.145E-03
-.684E+02 -.100E+03 0.259E+03 0.562E+02 0.656E+02 -.264E+03 0.124E+02 0.346E+02 0.509E+01 0.809E-04 -.133E-03 -.915E-04
-.301E+03 -.199E+03 -.432E+01 0.327E+03 0.189E+03 -.222E+02 -.268E+02 0.102E+02 0.260E+02 -.424E-04 -.177E-03 0.160E-04
-.412E+02 0.743E+02 -.460E+02 0.423E+02 -.751E+02 0.498E+02 -.318E+00 0.251E+01 -.648E+01 -.501E-04 -.251E-05 -.546E-04
0.885E+02 0.423E+02 -.210E+03 -.879E+02 -.591E+02 0.216E+03 -.266E+00 0.167E+02 -.606E+01 -.105E-03 0.126E-03 -.575E-05
-.111E+03 -.163E+03 0.200E+03 0.134E+03 0.169E+03 -.211E+03 -.213E+02 -.546E+01 0.136E+02 0.765E-04 0.777E-04 -.481E-04
-.373E+02 0.114E+03 0.624E+01 0.351E+02 -.113E+03 -.453E+01 0.297E+01 0.669E+00 0.710E+00 0.260E-04 -.160E-04 -.413E-06
-.844E+02 0.900E+02 -.207E+03 0.763E+02 -.942E+02 0.209E+03 0.103E+02 0.427E+01 -.736E+00 0.115E-03 -.808E-04 -.122E-03
-.686E+02 0.181E+03 0.106E+03 0.523E+02 -.183E+03 -.113E+03 0.158E+02 0.244E+01 0.789E+01 -.229E-04 0.102E-03 0.411E-04
0.461E+02 0.284E+02 -.729E+02 -.477E+02 -.311E+02 0.772E+02 0.156E+01 0.274E+01 -.423E+01 0.312E-06 0.862E-05 0.265E-04
0.111E+02 -.747E+02 -.430E+02 -.987E+01 0.795E+02 0.447E+02 -.131E+01 -.482E+01 -.176E+01 -.113E-05 -.136E-04 0.287E-04
0.457E+02 -.525E+02 0.774E+02 -.511E+02 0.563E+02 -.810E+02 0.567E+01 -.395E+01 0.371E+01 -.175E-05 -.165E-04 -.161E-04
0.290E+02 0.651E+02 -.498E+02 -.297E+02 -.675E+02 0.547E+02 0.758E+00 0.244E+01 -.480E+01 0.200E-04 -.440E-05 0.233E-05
-.331E+02 0.626E+02 0.331E+02 0.378E+02 -.646E+02 -.351E+02 -.462E+01 0.198E+01 0.194E+01 0.151E-04 -.185E-04 -.562E-05
0.520E+02 0.594E+02 0.413E+02 -.558E+02 -.611E+02 -.446E+02 0.387E+01 0.168E+01 0.330E+01 0.225E-04 -.657E-05 -.128E-04
0.736E+02 0.142E+02 0.472E+02 -.774E+02 -.137E+02 -.509E+02 0.388E+01 -.590E+00 0.365E+01 0.270E-04 0.466E-07 0.122E-05
0.588E+02 0.404E+02 -.476E+02 -.610E+02 -.421E+02 0.520E+02 0.228E+01 0.171E+01 -.448E+01 0.143E-04 0.197E-04 0.329E-05
0.540E+01 0.685E+02 0.274E+02 -.223E+01 -.725E+02 -.292E+02 -.320E+01 0.399E+01 0.169E+01 0.811E-05 0.204E-04 -.865E-05
0.673E+02 -.565E+02 0.934E+02 -.714E+02 0.597E+02 -.984E+02 0.449E+01 -.349E+01 0.549E+01 0.104E-04 -.266E-04 -.275E-04
0.115E+03 0.182E+01 -.439E+02 -.122E+03 -.367E+01 0.469E+02 0.720E+01 0.194E+01 -.316E+01 0.614E-04 0.260E-05 0.125E-04
0.416E+02 -.956E+01 0.306E+02 -.525E+02 0.477E+01 -.364E+02 0.537E+01 0.163E+01 -.111E+00 -.183E-04 -.103E-04 0.154E-04
0.487E+01 -.618E+02 -.399E+02 -.482E+01 0.640E+02 0.420E+02 -.169E+00 -.231E+01 -.194E+01 -.254E-05 0.140E-04 0.216E-04
-.134E+02 0.107E+02 -.803E+01 0.129E+02 -.109E+02 0.737E+01 -.127E+01 0.719E-01 -.110E+01 -.873E-05 -.775E-05 -.111E-04
-.119E+02 0.311E+02 0.448E+02 0.119E+02 -.324E+02 -.469E+02 -.118E+01 0.145E+01 0.224E+01 -.133E-04 -.571E-05 0.719E-05
0.270E+02 0.611E+02 -.515E+01 -.288E+02 -.632E+02 0.426E+01 0.184E+01 0.204E+01 0.128E+01 0.160E-05 -.105E-04 -.117E-04
-.184E+02 0.391E+02 -.314E+02 0.208E+02 -.402E+02 0.324E+02 -.260E+01 0.130E+01 -.104E+01 -.187E-04 0.618E-07 -.273E-04
0.849E+02 -.224E+02 -.247E+02 -.921E+02 0.251E+02 0.232E+02 0.674E+01 -.259E+01 0.149E+01 -.251E-04 0.252E-04 0.115E-04
-.211E+02 -.469E+02 -.757E+02 0.247E+02 0.515E+02 0.803E+02 -.347E+01 -.457E+01 -.446E+01 -.225E-04 0.336E-04 -.235E-05
-.189E+02 -.205E+02 0.157E+02 0.188E+02 0.192E+02 -.157E+02 -.318E+00 -.633E+00 0.411E-01 0.341E-05 0.664E-05 -.852E-05
0.646E+01 -.743E+02 -.170E+02 -.198E+01 0.833E+02 0.162E+02 -.153E+00 -.298E+01 -.860E+00 -.632E-05 0.883E-05 0.222E-04
-.202E+02 -.170E+02 -.772E+02 0.198E+02 0.174E+02 0.806E+02 0.217E+01 0.209E+00 -.414E+01 -.252E-05 0.163E-04 0.856E-05
-.994E+02 0.110E+02 -.581E+01 0.105E+03 -.119E+02 0.535E+01 -.541E+01 0.134E+01 0.533E+00 0.519E-05 0.168E-05 -.225E-04
-.325E+02 -.384E+02 0.886E+02 0.339E+02 0.407E+02 -.907E+02 -.275E+01 -.372E+01 0.401E+01 0.388E-05 -.169E-04 -.129E-04
0.100E+02 -.172E+02 -.776E+02 -.104E+02 0.177E+02 0.801E+02 0.904E+00 -.420E+00 -.452E+01 -.132E-04 0.219E-04 0.310E-05
0.297E+00 0.120E+02 -.542E+02 -.201E+01 -.102E+02 0.553E+02 -.173E+00 0.994E+00 -.157E+00 -.835E-05 0.272E-05 -.269E-05
0.458E+02 -.252E+02 -.721E+01 -.447E+02 0.242E+02 0.887E+01 0.137E+01 -.522E+00 0.115E+01 -.146E-04 0.766E-05 -.531E-05
0.127E+02 -.809E+02 0.149E+02 -.128E+02 0.855E+02 -.170E+02 0.252E+00 -.481E+01 0.211E+01 0.596E-06 -.503E-04 0.268E-04
0.569E+01 -.370E+02 -.714E+02 -.548E+01 0.376E+02 0.766E+02 -.142E+00 -.645E+00 -.530E+01 0.345E-05 -.106E-04 0.183E-04
0.639E+02 -.134E+02 0.168E+01 -.685E+02 0.110E+02 -.280E+01 0.486E+01 0.219E+01 0.109E+01 0.444E-05 -.153E-04 0.110E-04
-.320E+02 -.864E+02 0.903E+02 0.339E+02 0.929E+02 -.958E+02 -.186E+01 -.627E+01 0.535E+01 0.162E-04 -.203E-04 -.326E-04
-.345E+02 -.868E+02 -.775E+02 0.347E+02 0.928E+02 0.844E+02 -.748E-01 -.558E+01 -.652E+01 -.102E-04 -.635E-04 -.121E-04
-.439E+02 0.134E+02 0.534E+02 0.444E+02 -.135E+02 -.557E+02 -.508E+00 0.648E-01 0.285E+01 0.231E-04 0.224E-05 -.118E-04
-.726E+02 0.287E+02 -.178E+02 0.753E+02 -.299E+02 0.197E+02 -.257E+01 0.781E+00 -.174E+01 0.173E-04 -.137E-04 -.145E-04
0.353E+02 0.446E+02 0.455E+00 -.379E+02 -.459E+02 0.549E+00 0.263E+01 0.131E+01 -.955E+00 -.150E-04 -.321E-05 -.113E-05
0.498E+01 -.478E+00 0.525E+02 -.553E+01 0.221E+01 -.550E+02 0.571E+00 -.181E+01 0.243E+01 0.774E-06 0.292E-05 0.361E-05
0.328E+02 -.545E+01 -.283E+02 -.349E+02 0.728E+01 0.285E+02 0.227E+01 -.202E+01 -.401E+00 -.234E-05 -.105E-05 -.292E-04
0.163E+02 0.576E+02 -.240E+02 -.172E+02 -.600E+02 0.242E+02 0.111E+01 0.272E+01 -.246E+00 0.859E-05 -.754E-05 -.296E-04
-.238E+02 -.538E+02 -.615E+02 0.245E+02 0.608E+02 0.638E+02 -.814E+00 -.687E+01 -.226E+01 0.171E-04 0.415E-05 -.119E-04
-.752E+02 0.571E+02 -.502E+02 0.801E+02 -.607E+02 0.520E+02 -.536E+01 0.386E+01 -.206E+01 0.292E-04 -.192E-04 -.181E-04
-.719E+02 0.874E+01 0.636E+02 0.774E+02 -.689E+01 -.683E+02 -.528E+01 -.186E+01 0.461E+01 -.150E-05 0.258E-04 0.101E-04
-.359E+02 0.832E+02 -.330E+02 0.381E+02 -.890E+02 0.377E+02 -.202E+01 0.547E+01 -.449E+01 -.119E-04 0.422E-04 0.303E-05
-----------------------------------------------------------------------------------------------
0.598E+02 -.341E+02 -.101E+02 0.213E-13 -.355E-12 0.341E-12 -.598E+02 0.341E+02 0.101E+02 0.808E-03 -.759E-03 -.819E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.69603 10.51897 5.08182 0.091273 -0.080680 0.027080
8.27038 7.89875 4.38172 0.042078 -0.004012 0.041576
4.36742 9.08784 3.61505 -0.044981 -0.065265 -0.036594
19.66412 12.93690 7.09258 1.558797 2.250412 1.057160
17.45908 11.89054 8.29489 -2.690628 -2.117153 -2.672522
17.61566 15.53713 7.09175 0.198532 -0.124902 -0.006909
8.29090 9.76661 4.45807 -0.472394 -0.271461 -0.434474
5.30513 10.68458 3.87451 -0.052165 -0.172344 0.174900
10.99786 10.76472 5.56638 -2.921003 -5.147637 6.057308
13.11667 9.19771 4.93097 5.121528 2.195898 2.918349
11.42499 8.34703 7.52759 -0.234224 -0.799001 0.311954
18.57463 11.70399 6.70751 -6.483805 -2.667384 -1.761244
19.12324 14.60654 6.38684 0.124392 -0.086635 -0.145234
18.87683 8.44415 6.35797 -0.128248 -0.980857 -1.597809
16.89683 6.44945 5.28177 -0.465481 -0.773488 -1.357236
16.75576 7.35869 8.24882 -1.696628 -0.711466 -2.442667
8.67386 10.33791 2.95514 -0.196356 0.218405 -0.061390
9.42831 10.26535 5.54122 0.466553 0.640975 -0.285549
6.03686 11.25047 2.48729 -0.342018 0.292158 -0.617711
4.24192 11.86476 4.33353 -0.597086 0.206810 0.190048
17.54366 11.81368 5.13488 3.259576 1.440379 1.010018
18.78308 10.03337 6.73124 0.660874 0.672794 -0.024635
18.90875 14.32846 4.74358 0.228067 0.012283 0.461805
20.49656 15.52156 6.59669 -0.059147 0.102319 -0.479442
11.82001 9.33333 6.16438 0.755033 1.625919 -2.673736
10.57831 9.13675 8.81917 0.425871 -0.200941 -0.373223
12.34904 11.44122 3.97060 2.252514 0.694587 2.957971
17.46191 7.41964 6.55557 0.761472 1.305945 2.420835
17.83809 7.73352 9.42923 2.156048 0.105854 1.779221
17.89273 5.14916 4.64521 -0.521888 0.737156 0.181237
6.36421 9.94088 5.96001 -0.057398 0.037137 0.035022
6.96980 11.52731 5.44020 -0.086633 -0.009775 -0.001700
7.94459 10.83338 2.51105 0.228942 -0.167663 0.152956
8.10887 7.41860 5.35534 -0.034432 0.029737 0.115658
9.21875 7.50484 3.98421 -0.010286 0.066135 -0.044070
7.46758 7.56733 3.70618 0.001209 -0.023961 -0.040360
3.57107 9.21941 2.86488 0.013987 -0.051556 0.010145
3.89516 8.74777 4.55376 0.037704 0.041766 -0.075090
5.02852 8.27768 3.27032 -0.027207 0.021318 -0.017071
5.45555 11.67615 1.81694 0.396130 -0.265017 0.424103
3.38102 11.60100 4.71036 0.324743 0.090318 -0.150406
11.47129 11.13190 4.24419 -5.547171 -3.165695 -5.909445
11.07145 11.91231 6.53215 -0.110955 -0.050772 0.143440
14.44820 8.90606 6.11823 -1.776589 -0.152848 -1.762942
13.57691 8.39750 3.71880 -1.107248 0.164700 0.206706
10.49967 7.32772 6.92647 0.028225 -0.043197 0.385572
12.68933 7.71956 8.05026 -0.243592 0.205964 -0.076166
9.66165 9.50345 8.60556 -0.422405 0.095852 -0.039511
11.06602 9.78627 9.42781 0.168303 0.040346 0.116599
14.33141 11.07192 4.67479 -0.439736 -1.951845 0.022016
11.64044 11.85047 4.98198 4.332204 5.956672 -1.709642
19.14932 12.85477 8.13158 1.731531 0.651669 -0.684524
20.71575 12.69334 6.98726 0.595685 0.536344 0.072935
18.04595 12.45671 4.46649 -1.343186 -1.445185 1.925593
17.25460 12.02300 9.43202 0.510599 0.087101 -2.067162
17.97449 10.25349 8.03235 -1.882408 2.760091 1.033392
16.28208 12.28401 7.40460 2.491229 -1.550758 2.818792
17.58549 16.54923 6.64046 0.158485 -0.165211 0.032015
17.66500 15.67102 8.18697 0.068427 -0.061446 -0.100451
16.63626 15.08326 6.86585 0.228918 -0.195797 -0.029397
19.12462 15.06110 4.15371 0.026955 0.246109 -0.215251
20.47801 16.13962 7.33105 0.055095 0.425456 0.331868
19.16509 8.37380 4.85868 0.059253 -0.078426 0.519610
20.04539 8.05433 7.16307 0.170052 -0.404890 0.174513
15.64031 5.81371 5.76896 0.000236 -0.044016 0.049282
16.63654 7.31519 4.09129 0.024766 -0.077376 0.010110
15.64122 8.35333 8.44432 0.224748 -0.177847 -0.239952
16.21316 5.94801 8.38002 0.232897 0.337066 0.033290
17.95926 8.69306 9.74021 -0.118184 0.109236 0.077625
18.64066 7.15952 9.72555 -0.462870 0.250698 -0.246985
18.64373 5.41208 4.01694 0.190523 -0.014147 -0.116685
18.18331 4.40921 5.26626 0.172897 -0.354955 0.216486
-----------------------------------------------------------------------------------
total drift: 0.023439 0.006934 -0.011712
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -363.4193393620 eV
energy without entropy= -363.4309360865 energy(sigma->0) = -363.42320494
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.502 0.013 2.187
2 0.672 1.506 0.017 2.195
3 0.671 1.503 0.017 2.192
4 0.687 1.529 0.015 2.230
5 0.679 1.239 0.007 1.925
6 0.669 1.487 0.017 2.172
7 0.671 0.970 0.337 1.977
8 0.673 0.973 0.330 1.977
9 0.677 0.986 0.345 2.007
10 0.673 0.798 0.123 1.594
11 0.680 0.976 0.234 1.890
12 0.672 0.891 0.302 1.865
13 0.667 0.933 0.307 1.908
14 0.672 0.956 0.270 1.899
15 0.680 0.990 0.245 1.916
16 0.681 0.982 0.240 1.903
17 1.243 2.946 0.010 4.200
18 1.246 2.958 0.006 4.210
19 1.242 2.947 0.010 4.199
20 1.244 2.947 0.010 4.202
21 1.263 2.811 0.008 4.082
22 1.244 2.968 0.005 4.217
23 1.245 2.946 0.010 4.202
24 1.246 2.950 0.011 4.207
25 0.984 2.164 0.007 3.154
26 0.967 2.229 0.015 3.211
27 1.129 1.839 0.019 2.987
28 0.976 2.180 0.006 3.161
29 0.964 2.265 0.013 3.243
30 0.969 2.222 0.015 3.206
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.146 0.006 0.000 0.152
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 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.150 0.005 0.000 0.156
41 0.153 0.006 0.000 0.159
42 0.192 0.008 0.000 0.200
43 0.146 0.001 0.000 0.147
44 0.124 0.000 0.000 0.125
45 0.139 0.001 0.000 0.139
46 0.151 0.001 0.000 0.152
47 0.148 0.001 0.000 0.149
48 0.163 0.004 0.000 0.168
49 0.161 0.004 0.000 0.166
50 0.109 0.000 0.000 0.109
51 0.150 0.004 0.000 0.154
52 0.143 0.003 0.000 0.146
53 0.161 0.002 0.000 0.163
54 0.134 0.004 0.000 0.138
55 0.143 0.002 0.000 0.145
56 0.102 0.001 0.000 0.103
57 0.112 0.000 0.000 0.112
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.156 0.006 0.000 0.162
62 0.158 0.006 0.000 0.164
63 0.148 0.001 0.000 0.149
64 0.155 0.001 0.000 0.155
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.149 0.001 0.000 0.149
68 0.149 0.001 0.000 0.149
69 0.160 0.004 0.000 0.164
70 0.157 0.004 0.000 0.161
71 0.162 0.004 0.000 0.167
72 0.164 0.004 0.000 0.169
--------------------------------------------------
tot 33.11 54.70 2.97 90.78
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 652.294
User time (sec): 580.527
System time (sec): 71.767
Elapsed time (sec): 653.214
Maximum memory used (kb): 1294104.
Average memory used (kb): N/A
Minor page faults: 362639
Major page faults: 0
Voluntary context switches: 12567