iterations/neb0_image04_iter49_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 08:23:02
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.318- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.263 0.397 0.270- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.639 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.581 0.501- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.600 0.775 0.493- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.74
10 0.444 0.475 0.350- 45 1.49 44 1.50 27 1.73 25 1.75
11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.575 0.448- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.647 0.725 0.448- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.522 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.144- 40 0.97 8 1.67
20 0.129 0.597 0.266- 41 0.97 8 1.67
21 0.606 0.583 0.339- 54 0.98 12 1.65
22 0.631 0.500 0.471- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.67
24 0.695 0.768 0.464- 62 0.96 13 1.67
25 0.390 0.477 0.394- 9 1.74 10 1.75 11 1.76
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.463 0.557 0.352- 50 1.01 51 1.02 10 1.73
28 0.595 0.370 0.461- 14 1.74 16 1.76 15 1.76
29 0.606 0.385 0.654- 70 1.02 69 1.02 16 1.72
30 0.610 0.258 0.334- 71 1.01 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.11
33 0.252 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.584 0.291- 20 0.97
42 0.372 0.560 0.264- 9 1.49
43 0.355 0.599 0.415- 9 1.49
44 0.469 0.425 0.405- 10 1.50
45 0.446 0.455 0.255- 10 1.49
46 0.339 0.373 0.437- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.568 0.312- 27 1.01
51 0.467 0.579 0.413- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.685 0.621 0.482- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.556 0.573 0.574- 5 1.10
56 0.536 0.541 0.470- 5 1.10
57 0.540 0.629 0.487- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.566- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.802 0.509- 24 0.96
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.289 0.405- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.296 0.579- 16 1.49
69 0.612 0.434 0.669- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.290- 30 1.01
72 0.620 0.219 0.375- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210752210 0.527715690 0.318375820
0.262549170 0.397052010 0.270498570
0.132461800 0.456476730 0.220204130
0.651131800 0.639010490 0.493775480
0.555742400 0.580792820 0.501131500
0.599611140 0.775391330 0.493159210
0.264541270 0.490311250 0.276750660
0.164079370 0.536150400 0.237842130
0.355843860 0.540157130 0.353262400
0.443931150 0.474692220 0.350267250
0.370311630 0.422644270 0.477614750
0.611487540 0.575057090 0.448056740
0.647435690 0.725153380 0.448397490
0.640677340 0.421713390 0.442712260
0.575467800 0.320643560 0.371723310
0.570398550 0.365947280 0.566934770
0.276833180 0.521915940 0.177879660
0.304271120 0.511566970 0.347634740
0.188341250 0.562208040 0.143580860
0.128755670 0.596896000 0.265819210
0.606155430 0.583454310 0.339035250
0.631147170 0.499919480 0.470615960
0.643750380 0.713864780 0.338048070
0.694898030 0.767516520 0.464202330
0.390114830 0.476783240 0.394380950
0.340978930 0.460290110 0.563227530
0.462929690 0.556589670 0.351684610
0.594962690 0.369908600 0.460713790
0.605519480 0.384844170 0.653922090
0.610306150 0.257870250 0.334044690
0.199125310 0.499291960 0.377048460
0.218782150 0.578536080 0.342408380
0.251616200 0.543742120 0.147986310
0.257233540 0.373894600 0.336153980
0.294220800 0.378008530 0.243668750
0.235775130 0.380408640 0.225470120
0.105961060 0.462974410 0.170173130
0.116801300 0.439078660 0.282467060
0.154620070 0.416342750 0.196702100
0.169675150 0.585466310 0.100387950
0.100219200 0.584011690 0.291467110
0.372328360 0.560216750 0.263693100
0.354815130 0.598883560 0.414702500
0.469135040 0.424713220 0.404622700
0.446221480 0.454575660 0.254631320
0.338852380 0.373186260 0.437344750
0.409971660 0.388463530 0.516545820
0.309478580 0.476794910 0.551786980
0.356918670 0.491190590 0.606990520
0.489102610 0.567877990 0.311949660
0.466565630 0.578566420 0.412578360
0.646163820 0.639978240 0.566604470
0.685381860 0.621022610 0.481537480
0.619399710 0.624150080 0.314880210
0.555788820 0.573028800 0.574055740
0.535920520 0.540616900 0.470432190
0.539777760 0.628910440 0.486908810
0.598835930 0.825986550 0.463941560
0.601759930 0.781076640 0.566149740
0.567395980 0.751516890 0.478394540
0.651021280 0.751374240 0.299943500
0.695131650 0.801749200 0.509487010
0.651989180 0.416807760 0.345956820
0.679795140 0.401144640 0.497706590
0.533672520 0.288660710 0.404595310
0.567229450 0.363431350 0.292072370
0.532980370 0.414851500 0.574020510
0.553501090 0.296335150 0.578518840
0.612066800 0.433869370 0.668520620
0.632726770 0.355976450 0.667301120
0.634755720 0.268565090 0.289728720
0.619577350 0.219488510 0.374776740
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)
0.21075221 0.52771569 0.31837582
0.26254917 0.39705201 0.27049857
0.13246180 0.45647673 0.22020413
0.65113180 0.63901049 0.49377548
0.55574240 0.58079282 0.50113150
0.59961114 0.77539133 0.49315921
0.26454127 0.49031125 0.27675066
0.16407937 0.53615040 0.23784213
0.35584386 0.54015713 0.35326240
0.44393115 0.47469222 0.35026725
0.37031163 0.42264427 0.47761475
0.61148754 0.57505709 0.44805674
0.64743569 0.72515338 0.44839749
0.64067734 0.42171339 0.44271226
0.57546780 0.32064356 0.37172331
0.57039855 0.36594728 0.56693477
0.27683318 0.52191594 0.17787966
0.30427112 0.51156697 0.34763474
0.18834125 0.56220804 0.14358086
0.12875567 0.59689600 0.26581921
0.60615543 0.58345431 0.33903525
0.63114717 0.49991948 0.47061596
0.64375038 0.71386478 0.33804807
0.69489803 0.76751652 0.46420233
0.39011483 0.47678324 0.39438095
0.34097893 0.46029011 0.56322753
0.46292969 0.55658967 0.35168461
0.59496269 0.36990860 0.46071379
0.60551948 0.38484417 0.65392209
0.61030615 0.25787025 0.33404469
0.19912531 0.49929196 0.37704846
0.21878215 0.57853608 0.34240838
0.25161620 0.54374212 0.14798631
0.25723354 0.37389460 0.33615398
0.29422080 0.37800853 0.24366875
0.23577513 0.38040864 0.22547012
0.10596106 0.46297441 0.17017313
0.11680130 0.43907866 0.28246706
0.15462007 0.41634275 0.19670210
0.16967515 0.58546631 0.10038795
0.10021920 0.58401169 0.29146711
0.37232836 0.56021675 0.26369310
0.35481513 0.59888356 0.41470250
0.46913504 0.42471322 0.40462270
0.44622148 0.45457566 0.25463132
0.33885238 0.37318626 0.43734475
0.40997166 0.38846353 0.51654582
0.30947858 0.47679491 0.55178698
0.35691867 0.49119059 0.60699052
0.48910261 0.56787799 0.31194966
0.46656563 0.57856642 0.41257836
0.64616382 0.63997824 0.56660447
0.68538186 0.62102261 0.48153748
0.61939971 0.62415008 0.31488021
0.55578882 0.57302880 0.57405574
0.53592052 0.54061690 0.47043219
0.53977776 0.62891044 0.48690881
0.59883593 0.82598655 0.46394156
0.60175993 0.78107664 0.56614974
0.56739598 0.75151689 0.47839454
0.65102128 0.75137424 0.29994350
0.69513165 0.80174920 0.50948701
0.65198918 0.41680776 0.34595682
0.67979514 0.40114464 0.49770659
0.53367252 0.28866071 0.40459531
0.56722945 0.36343135 0.29207237
0.53298037 0.41485150 0.57402051
0.55350109 0.29633515 0.57851884
0.61206680 0.43386937 0.66852062
0.63272677 0.35597645 0.66730112
0.63475572 0.26856509 0.28972872
0.61957735 0.21948851 0.37477674
position of ions in cartesian coordinates (Angst):
6.32256630 10.55431380 4.77563730
7.87647510 7.94104020 4.05747855
3.97385400 9.12953460 3.30306195
19.53395400 12.78020980 7.40663220
16.67227200 11.61585640 7.51697250
17.98833420 15.50782660 7.39738815
7.93623810 9.80622500 4.15125990
4.92238110 10.72300800 3.56763195
10.67531580 10.80314260 5.29893600
13.31793450 9.49384440 5.25400875
11.10934890 8.45288540 7.16422125
18.34462620 11.50114180 6.72085110
19.42307070 14.50306760 6.72596235
19.22032020 8.43426780 6.64068390
17.26403400 6.41287120 5.57584965
17.11195650 7.31894560 8.50402155
8.30499540 10.43831880 2.66819490
9.12813360 10.23133940 5.21452110
5.65023750 11.24416080 2.15371290
3.86267010 11.93792000 3.98728815
18.18466290 11.66908620 5.08552875
18.93441510 9.99838960 7.05923940
19.31251140 14.27729560 5.07072105
20.84694090 15.35033040 6.96303495
11.70344490 9.53566480 5.91571425
10.22936790 9.20580220 8.44841295
13.88789070 11.13179340 5.27526915
17.84888070 7.39817200 6.91070685
18.16558440 7.69688340 9.80883135
18.30918450 5.15740500 5.01067035
5.97375930 9.98583920 5.65572690
6.56346450 11.57072160 5.13612570
7.54848600 10.87484240 2.21979465
7.71700620 7.47789200 5.04230970
8.82662400 7.56017060 3.65503125
7.07325390 7.60817280 3.38205180
3.17883180 9.25948820 2.55259695
3.50403900 8.78157320 4.23700590
4.63860210 8.32685500 2.95053150
5.09025450 11.70932620 1.50581925
3.00657600 11.68023380 4.37200665
11.16985080 11.20433500 3.95539650
10.64445390 11.97767120 6.22053750
14.07405120 8.49426440 6.06934050
13.38664440 9.09151320 3.81946980
10.16557140 7.46372520 6.56017125
12.29914980 7.76927060 7.74818730
9.28435740 9.53589820 8.27680470
10.70756010 9.82381180 9.10485780
14.67307830 11.35755980 4.67924490
13.99696890 11.57132840 6.18867540
19.38491460 12.79956480 8.49906705
20.56145580 12.42045220 7.22306220
18.58199130 12.48300160 4.72320315
16.67366460 11.46057600 8.61083610
16.07761560 10.81233800 7.05648285
16.19333280 12.57820880 7.30363215
17.96507790 16.51973100 6.95912340
18.05279790 15.62153280 8.49224610
17.02187940 15.03033780 7.17591810
19.53063840 15.02748480 4.49915250
20.85394950 16.03498400 7.64230515
19.55967540 8.33615520 5.18935230
20.39385420 8.02289280 7.46559885
16.01017560 5.77321420 6.06892965
17.01688350 7.26862700 4.38108555
15.98941110 8.29703000 8.61030765
16.60503270 5.92670300 8.67778260
18.36200400 8.67738740 10.02780930
18.98180310 7.11952900 10.00951680
19.04267160 5.37130180 4.34593080
18.58732050 4.38977020 5.62165110
--------------------------------------------------------------------------------------------------------
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 563037. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8005. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2403
Maximum index for augmentation-charges 1421 (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) : 0.1448736E+04 (-0.4420443E+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 = 14388.39099824
-Hartree energ DENC = -19906.27290924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89778963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01131505
eigenvalues EBANDS = -1103.14065407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.73649179 eV
energy without entropy = 1448.72517674 energy(sigma->0) = 1448.73272011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224805E+04 (-0.1148755E+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 = 14388.39099824
-Hartree energ DENC = -19906.27290924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89778963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05798693
eigenvalues EBANDS = -2327.99219927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.93161847 eV
energy without entropy = 223.87363154 energy(sigma->0) = 223.91228949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5868568E+03 (-0.5837830E+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 = 14388.39099824
-Hartree energ DENC = -19906.27290924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89778963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02985844
eigenvalues EBANDS = -2914.82087698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.92518773 eV
energy without entropy = -362.95504617 energy(sigma->0) = -362.93514054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7040762E+02 (-0.7016753E+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 = 14388.39099824
-Hartree energ DENC = -19906.27290924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89778963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03837941
eigenvalues EBANDS = -2985.23701537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.33280515 eV
energy without entropy = -433.37118456 energy(sigma->0) = -433.34559829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1593714E+01 (-0.1591071E+01)
number of electron 184.0000057 magnetization
augmentation part 8.2814243 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -19906.27290924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89778963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03880250
eigenvalues EBANDS = -2986.83115249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92651918 eV
energy without entropy = -434.96532168 energy(sigma->0) = -434.93945335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4590387E+02 (-0.1479108E+02)
number of electron 184.0000047 magnetization
augmentation part 6.3870114 magnetization
Broyden mixing:
rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20334.72341242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19123978
PAW double counting = 10125.43600230 -9979.94382036
entropy T*S EENTRO = 0.04478185
eigenvalues EBANDS = -2532.66014595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02265096 eV
energy without entropy = -389.06743281 energy(sigma->0) = -389.03757824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3459457E+01 (-0.1331482E+01)
number of electron 184.0000046 magnetization
augmentation part 6.0963724 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10380E+01
rms(prec ) = 0.10633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20477.33678439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38693007
PAW double counting = 15022.64602366 -14877.87368351
entropy T*S EENTRO = 0.02158541
eigenvalues EBANDS = -2394.03996901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56319393 eV
energy without entropy = -385.58477934 energy(sigma->0) = -385.57038906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1483534E+01 (-0.1807609E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1895237 magnetization
Broyden mixing:
rms(total) = 0.42981E+00 rms(broyden)= 0.42975E+00
rms(prec ) = 0.44924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.2613 1.0695 1.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20550.74765343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37675154
PAW double counting = 17242.25311886 -17097.69177613
entropy T*S EENTRO = 0.05187803
eigenvalues EBANDS = -2322.95468279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07966009 eV
energy without entropy = -384.13153812 energy(sigma->0) = -384.09695277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5283253E+00 (-0.1265201E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1655712 magnetization
Broyden mixing:
rms(total) = 0.10692E+00 rms(broyden)= 0.10677E+00
rms(prec ) = 0.12712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
2.3299 1.0614 1.0614 0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20633.45273661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48716246
PAW double counting = 18906.18524162 -18761.92052305
entropy T*S EENTRO = 0.03014446
eigenvalues EBANDS = -2243.51332754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55133484 eV
energy without entropy = -383.58147930 energy(sigma->0) = -383.56138299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6636005E-01 (-0.1485123E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1555033 magnetization
Broyden mixing:
rms(total) = 0.93600E-01 rms(broyden)= 0.93520E-01
rms(prec ) = 0.11003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
2.3035 1.1443 0.8925 0.7814 0.7814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20653.38955830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08278790
PAW double counting = 19019.11000656 -18874.82927819
entropy T*S EENTRO = 0.03938233
eigenvalues EBANDS = -2224.13101893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48497479 eV
energy without entropy = -383.52435712 energy(sigma->0) = -383.49810223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2369146E-01 (-0.1342213E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1507923 magnetization
Broyden mixing:
rms(total) = 0.88693E-01 rms(broyden)= 0.88529E-01
rms(prec ) = 0.10607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
2.2466 1.3605 1.1046 1.1046 0.9153 0.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20661.37495400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20625322
PAW double counting = 19007.32536766 -18863.01033417
entropy T*S EENTRO = 0.05256118
eigenvalues EBANDS = -2216.29288105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46128333 eV
energy without entropy = -383.51384451 energy(sigma->0) = -383.47880372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.8432270E-02 (-0.1958686E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1506644 magnetization
Broyden mixing:
rms(total) = 0.10854E+00 rms(broyden)= 0.10824E+00
rms(prec ) = 0.12313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1246
2.0310 2.0310 1.0726 1.0726 0.6684 0.6684 0.3278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20675.04896829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42247951
PAW double counting = 18993.87305574 -18849.50405846
entropy T*S EENTRO = 0.04795464
eigenvalues EBANDS = -2202.87601804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45285106 eV
energy without entropy = -383.50080569 energy(sigma->0) = -383.46883594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3466114E-01 (-0.1166865E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1516787 magnetization
Broyden mixing:
rms(total) = 0.37848E-01 rms(broyden)= 0.37600E-01
rms(prec ) = 0.51654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.2928 2.2928 1.0849 1.0849 0.7204 0.7204 0.6389 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20685.34261562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59482239
PAW double counting = 18983.47748957 -18839.08127346
entropy T*S EENTRO = 0.05217486
eigenvalues EBANDS = -2192.75149150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41818992 eV
energy without entropy = -383.47036479 energy(sigma->0) = -383.43558154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8478128E-02 (-0.2180898E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1477139 magnetization
Broyden mixing:
rms(total) = 0.24671E-01 rms(broyden)= 0.24642E-01
rms(prec ) = 0.36134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
2.5840 2.5840 1.1262 1.1262 0.9511 0.7497 0.7497 0.4709 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20699.35302506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83848805
PAW double counting = 18980.75748237 -18836.33688371
entropy T*S EENTRO = 0.04967267
eigenvalues EBANDS = -2178.99814995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40971179 eV
energy without entropy = -383.45938447 energy(sigma->0) = -383.42626935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8925628E-03 (-0.3181259E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1453512 magnetization
Broyden mixing:
rms(total) = 0.49142E-01 rms(broyden)= 0.49043E-01
rms(prec ) = 0.57333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
2.7154 2.7154 1.1444 1.1444 0.9752 0.8829 0.8829 0.5134 0.5134 0.3229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20712.25787770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02216923
PAW double counting = 18967.91213520 -18823.46733418
entropy T*S EENTRO = 0.05124991
eigenvalues EBANDS = -2166.30365065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41060436 eV
energy without entropy = -383.46185427 energy(sigma->0) = -383.42768766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2462629E-02 (-0.4038969E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1457206 magnetization
Broyden mixing:
rms(total) = 0.19263E-01 rms(broyden)= 0.19019E-01
rms(prec ) = 0.25321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
3.2030 2.5137 1.1709 1.1709 1.0494 0.8860 0.8860 0.7317 0.5039 0.5039
0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20720.33605181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10759368
PAW double counting = 18952.41391545 -18807.96076351
entropy T*S EENTRO = 0.05014575
eigenvalues EBANDS = -2158.32061038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41306698 eV
energy without entropy = -383.46321274 energy(sigma->0) = -383.42978224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5595205E-02 (-0.3332993E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1450473 magnetization
Broyden mixing:
rms(total) = 0.13709E-01 rms(broyden)= 0.13690E-01
rms(prec ) = 0.18688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
3.6528 2.4871 1.2709 1.2709 1.1730 0.8742 0.8742 0.9267 0.7130 0.4679
0.4679 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20726.19987109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16413090
PAW double counting = 18944.71243883 -18800.25378869
entropy T*S EENTRO = 0.04952134
eigenvalues EBANDS = -2152.52379731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41866219 eV
energy without entropy = -383.46818353 energy(sigma->0) = -383.43516930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1020603E-01 (-0.3681088E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1451008 magnetization
Broyden mixing:
rms(total) = 0.15423E-01 rms(broyden)= 0.15382E-01
rms(prec ) = 0.18518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
4.0715 2.4928 1.9719 1.1354 1.1354 1.0843 0.9290 0.9290 0.6716 0.6716
0.3223 0.4550 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20734.05965966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21957217
PAW double counting = 18932.61919533 -18788.15585689
entropy T*S EENTRO = 0.05106426
eigenvalues EBANDS = -2144.73588727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42886822 eV
energy without entropy = -383.47993249 energy(sigma->0) = -383.44588964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8890580E-02 (-0.2366211E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1443898 magnetization
Broyden mixing:
rms(total) = 0.58532E-02 rms(broyden)= 0.58068E-02
rms(prec ) = 0.78921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
5.0592 2.4618 2.4618 1.0492 1.0492 1.0517 1.0517 0.8775 0.8775 0.8511
0.6444 0.3223 0.4566 0.4566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20738.98405084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24161049
PAW double counting = 18928.41348680 -18783.94997407
entropy T*S EENTRO = 0.05016937
eigenvalues EBANDS = -2139.84170438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43775880 eV
energy without entropy = -383.48792817 energy(sigma->0) = -383.45448192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6725212E-02 (-0.8760138E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1447260 magnetization
Broyden mixing:
rms(total) = 0.37857E-02 rms(broyden)= 0.37825E-02
rms(prec ) = 0.50892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
5.9118 2.7511 2.4385 1.1302 1.1302 1.1358 1.0972 1.0972 0.8460 0.8460
0.6679 0.6679 0.3223 0.4577 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20742.21471002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25194908
PAW double counting = 18927.33095759 -18782.86566121
entropy T*S EENTRO = 0.05014983
eigenvalues EBANDS = -2136.62987312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44448401 eV
energy without entropy = -383.49463384 energy(sigma->0) = -383.46120062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6089006E-02 (-0.4231787E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1445540 magnetization
Broyden mixing:
rms(total) = 0.57881E-02 rms(broyden)= 0.57787E-02
rms(prec ) = 0.67049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
6.2750 2.7986 2.4584 1.2946 1.2448 1.2448 1.0301 1.0301 0.8770 0.8770
0.7638 0.6891 0.6891 0.3223 0.4559 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20743.91369950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25087076
PAW double counting = 18930.17702387 -18785.71158330
entropy T*S EENTRO = 0.05039071
eigenvalues EBANDS = -2134.93627939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45057302 eV
energy without entropy = -383.50096373 energy(sigma->0) = -383.46736992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4108231E-02 (-0.2198750E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1444368 magnetization
Broyden mixing:
rms(total) = 0.18739E-02 rms(broyden)= 0.18616E-02
rms(prec ) = 0.25319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
6.8699 3.3485 2.3791 2.0499 1.0473 1.0473 1.1458 1.1458 1.0502 1.0502
0.8386 0.8386 0.6837 0.6837 0.3223 0.4562 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20744.48152357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24549909
PAW double counting = 18934.47207600 -18790.00593092
entropy T*S EENTRO = 0.05024984
eigenvalues EBANDS = -2134.36775553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45468125 eV
energy without entropy = -383.50493109 energy(sigma->0) = -383.47143120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4765273E-02 (-0.3036242E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1442360 magnetization
Broyden mixing:
rms(total) = 0.15465E-02 rms(broyden)= 0.15408E-02
rms(prec ) = 0.18648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
7.2814 3.6384 2.3316 2.3316 1.3071 1.3071 1.0237 1.0237 1.0435 1.0435
0.8471 0.8471 0.8756 0.6851 0.6851 0.3223 0.4562 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20745.08611144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23812436
PAW double counting = 18939.01493108 -18794.54874482
entropy T*S EENTRO = 0.05024358
eigenvalues EBANDS = -2133.76059311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45944652 eV
energy without entropy = -383.50969010 energy(sigma->0) = -383.47619438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1454985E-02 (-0.5552460E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1442564 magnetization
Broyden mixing:
rms(total) = 0.10657E-02 rms(broyden)= 0.10654E-02
rms(prec ) = 0.12942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5969
7.7906 4.2416 2.4639 2.4639 1.4453 1.4453 1.0578 1.0578 1.0693 1.0693
1.0702 0.8501 0.8501 0.8601 0.6852 0.6852 0.3223 0.4562 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20745.22322936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23489956
PAW double counting = 18938.77769381 -18794.31126567
entropy T*S EENTRO = 0.05024109
eigenvalues EBANDS = -2133.62194476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46090151 eV
energy without entropy = -383.51114260 energy(sigma->0) = -383.47764854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1221070E-02 (-0.5860099E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1442950 magnetization
Broyden mixing:
rms(total) = 0.48922E-03 rms(broyden)= 0.48585E-03
rms(prec ) = 0.62826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6158
7.9716 4.6071 2.5476 2.5476 1.4906 1.4906 1.3283 1.0658 1.0658 1.0634
1.0634 0.8491 0.8491 0.8852 0.8852 0.6856 0.6856 0.3223 0.4562 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20745.32163154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23216555
PAW double counting = 18938.14842677 -18793.68211199
entropy T*S EENTRO = 0.05023860
eigenvalues EBANDS = -2133.52191379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46212258 eV
energy without entropy = -383.51236118 energy(sigma->0) = -383.47886878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3849160E-03 (-0.9075930E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1442355 magnetization
Broyden mixing:
rms(total) = 0.54798E-03 rms(broyden)= 0.54715E-03
rms(prec ) = 0.65039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6882
8.4447 5.1379 2.9750 2.5858 1.7875 1.7875 1.0957 1.0957 1.1761 1.1761
1.0461 1.0461 0.8529 0.8529 0.9591 0.8300 0.6842 0.6842 0.3223 0.4562
0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20745.38273533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23298449
PAW double counting = 18937.97827651 -18793.51209127
entropy T*S EENTRO = 0.05021853
eigenvalues EBANDS = -2133.46186426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46250750 eV
energy without entropy = -383.51272602 energy(sigma->0) = -383.47924700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3241727E-03 (-0.1771988E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1442342 magnetization
Broyden mixing:
rms(total) = 0.38702E-03 rms(broyden)= 0.38679E-03
rms(prec ) = 0.44612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6826
8.4456 5.5008 3.0631 2.4155 2.1735 1.1148 1.1148 1.2575 1.2575 1.2062
1.2062 1.0687 1.0687 0.8506 0.8506 0.9182 0.9011 0.6844 0.6844 0.3223
0.4562 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20745.41614156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23273270
PAW double counting = 18937.14525553 -18792.67901859
entropy T*S EENTRO = 0.05024115
eigenvalues EBANDS = -2133.42860474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46283167 eV
energy without entropy = -383.51307282 energy(sigma->0) = -383.47957872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6654410E-04 (-0.2807041E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1442620 magnetization
Broyden mixing:
rms(total) = 0.31879E-03 rms(broyden)= 0.31645E-03
rms(prec ) = 0.36759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7310
8.5334 5.7861 3.2744 2.5771 2.2385 2.2385 1.3626 1.1220 1.1220 1.1483
1.1483 1.1179 1.1179 0.8516 0.8516 0.9480 0.8858 0.8858 0.6846 0.6846
0.3223 0.4562 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20745.41538840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23253598
PAW double counting = 18937.29920198 -18792.83299227
entropy T*S EENTRO = 0.05025335
eigenvalues EBANDS = -2133.42921267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46289821 eV
energy without entropy = -383.51315156 energy(sigma->0) = -383.47964933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8340241E-04 (-0.3129030E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1442677 magnetization
Broyden mixing:
rms(total) = 0.29721E-03 rms(broyden)= 0.29710E-03
rms(prec ) = 0.32930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7272
8.6535 6.1475 3.6140 2.5548 2.4346 2.0698 1.1356 1.1356 1.2523 1.2523
1.0403 1.0403 1.0904 1.0904 0.8509 0.8509 0.3223 0.4562 0.4562 0.9047
0.9047 0.8268 0.6845 0.6845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20745.42695294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23234883
PAW double counting = 18937.28293929 -18792.81672573
entropy T*S EENTRO = 0.05024536
eigenvalues EBANDS = -2133.41754025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46298161 eV
energy without entropy = -383.51322697 energy(sigma->0) = -383.47973007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1345226E-04 (-0.7246478E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1442522 magnetization
Broyden mixing:
rms(total) = 0.14558E-03 rms(broyden)= 0.14535E-03
rms(prec ) = 0.16344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7351
8.6832 6.3740 3.8910 2.6588 2.4582 1.6430 1.6430 1.2130 1.2130 1.4135
1.0689 1.0689 1.0573 1.0573 0.8511 0.8511 0.3223 0.4562 0.4562 0.9943
0.9943 0.6845 0.6845 0.8195 0.8195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20745.43326211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23245626
PAW double counting = 18937.28787066 -18792.82167027
entropy T*S EENTRO = 0.05024612
eigenvalues EBANDS = -2133.41133956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46299507 eV
energy without entropy = -383.51324119 energy(sigma->0) = -383.47974377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1442314E-04 (-0.8323715E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1442457 magnetization
Broyden mixing:
rms(total) = 0.75749E-04 rms(broyden)= 0.75193E-04
rms(prec ) = 0.84069E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7592
8.7117 6.7109 4.2600 2.7975 2.4664 2.2026 1.4376 1.3536 1.3536 1.1411
1.1411 1.0652 1.0652 1.0583 1.0583 0.8512 0.8512 0.3223 0.4562 0.4562
0.9359 0.9359 0.8688 0.8688 0.6845 0.6845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20745.43741052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23247223
PAW double counting = 18937.25484876 -18792.78862429
entropy T*S EENTRO = 0.05024618
eigenvalues EBANDS = -2133.40724568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46300949 eV
energy without entropy = -383.51325567 energy(sigma->0) = -383.47975822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1076808E-04 (-0.3335404E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1442459 magnetization
Broyden mixing:
rms(total) = 0.61826E-04 rms(broyden)= 0.61689E-04
rms(prec ) = 0.68780E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7599
8.8078 6.7903 4.4754 2.8554 2.4272 2.2255 1.1236 1.1236 1.4930 1.4930
1.0744 1.0744 1.2731 1.2731 1.0583 1.0583 0.8514 0.8514 0.3223 0.4562
0.4562 0.6845 0.6845 0.9735 0.8734 0.8734 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20745.44146224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23248223
PAW double counting = 18937.31559668 -18792.84937892
entropy T*S EENTRO = 0.05024152
eigenvalues EBANDS = -2133.40320336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46302026 eV
energy without entropy = -383.51326177 energy(sigma->0) = -383.47976743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5228454E-05 (-0.1863081E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1442459 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14388.39099824
-Hartree energ DENC = -20745.44433206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23251323
PAW double counting = 18937.31196327 -18792.84575833
entropy T*S EENTRO = 0.05024245
eigenvalues EBANDS = -2133.40035788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46302549 eV
energy without entropy = -383.51326793 energy(sigma->0) = -383.47977297
--------------------------------------------------------------------------------------------------------
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 -57.5521 2 -57.4018 3 -57.9448 4 -57.6619 5 -57.5617
6 -58.0474 7 -93.0404 8 -93.4827 9 -93.0221 10 -92.7847
11 -92.7952 12 -93.1714 13 -93.5944 14 -93.1614 15 -92.8578
16 -92.7949 17 -79.3463 18 -79.6830 19 -80.4166 20 -80.2251
21 -79.5889 22 -79.8213 23 -80.5135 24 -80.2502 25 -71.9876
26 -72.2497 27 -72.1974 28 -71.9678 29 -72.1845 30 -72.3575
31 -41.6774 32 -41.5827 33 -43.3787 34 -41.1992 35 -41.1622
36 -41.2559 37 -41.7445 38 -41.7788 39 -41.7130 40 -44.6913
41 -44.6226 42 -39.7167 43 -39.7295 44 -39.7209 45 -39.7925
46 -39.6965 47 -39.8186 48 -42.9535 49 -42.9222 50 -42.9288
51 -42.9006 52 -41.8107 53 -41.7043 54 -43.6797 55 -41.3713
56 -41.3520 57 -41.5161 58 -41.8144 59 -41.8519 60 -41.8028
61 -44.8607 62 -44.7527 63 -39.9505 64 -39.8515 65 -39.8609
66 -39.8575 67 -39.7387 68 -39.8035 69 -42.8665 70 -42.9120
71 -43.1068 72 -43.0550
E-fermi : -5.2122 XC(G=0): -1.0320 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0688 2.00000
2 -24.9752 2.00000
3 -24.5014 2.00000
4 -24.4161 2.00000
5 -24.2166 2.00000
6 -24.0289 2.00000
7 -23.6990 2.00000
8 -23.5034 2.00000
9 -20.5397 2.00000
10 -20.5374 2.00000
11 -20.3385 2.00000
12 -20.3341 2.00000
13 -19.5614 2.00000
14 -19.5433 2.00000
15 -17.3198 2.00000
16 -17.2064 2.00000
17 -16.8412 2.00000
18 -16.6785 2.00000
19 -16.4270 2.00000
20 -16.2568 2.00000
21 -13.7298 2.00000
22 -13.5647 2.00000
23 -13.3873 2.00000
24 -13.2030 2.00000
25 -12.8039 2.00000
26 -12.7798 2.00000
27 -12.5570 2.00000
28 -12.4807 2.00000
29 -12.3116 2.00000
30 -12.1045 2.00000
31 -11.7615 2.00000
32 -11.5903 2.00000
33 -11.4782 2.00000
34 -11.3452 2.00000
35 -11.2972 2.00000
36 -11.2908 2.00000
37 -10.5744 2.00000
38 -10.5185 2.00000
39 -10.2744 2.00000
40 -10.1611 2.00000
41 -10.0247 2.00000
42 -9.9099 2.00000
43 -9.8539 2.00000
44 -9.7629 2.00000
45 -9.6814 2.00000
46 -9.6453 2.00000
47 -9.5373 2.00000
48 -9.5092 2.00000
49 -9.4083 2.00000
50 -9.3613 2.00000
51 -9.3121 2.00000
52 -9.2252 2.00000
53 -9.1304 2.00000
54 -9.0837 2.00000
55 -9.0654 2.00000
56 -8.9221 2.00000
57 -8.8127 2.00000
58 -8.6926 2.00000
59 -8.6449 2.00000
60 -8.6237 2.00000
61 -8.5031 2.00000
62 -8.4506 2.00000
63 -8.2280 2.00000
64 -8.1848 2.00000
65 -8.1071 2.00000
66 -8.0537 2.00000
67 -7.9168 2.00000
68 -7.8998 2.00000
69 -7.8633 2.00000
70 -7.7785 2.00000
71 -7.5423 2.00000
72 -7.4868 2.00000
73 -7.4493 2.00000
74 -7.3417 2.00000
75 -7.2152 2.00000
76 -7.1290 2.00000
77 -7.0969 2.00000
78 -7.0045 2.00000
79 -6.9035 2.00000
80 -6.8254 2.00000
81 -6.8101 2.00000
82 -6.7073 2.00000
83 -6.7059 2.00000
84 -6.5401 2.00000
85 -6.1188 2.00000
86 -6.0616 2.00000
87 -5.9176 2.00001
88 -5.8757 2.00003
89 -5.4298 2.06405
90 -5.4141 2.05218
91 -5.3727 1.98138
92 -5.3474 1.90235
93 -0.8271 -0.00000
94 -0.7592 -0.00000
95 -0.3861 -0.00000
96 -0.3270 -0.00000
97 -0.2082 -0.00000
98 -0.1030 -0.00000
99 -0.0487 -0.00000
100 -0.0264 -0.00000
101 0.1532 0.00000
102 0.2442 0.00000
103 0.2702 0.00000
104 0.3307 0.00000
105 0.3852 0.00000
106 0.4003 0.00000
107 0.5132 0.00000
108 0.5265 0.00000
109 0.5466 0.00000
110 0.6155 0.00000
111 0.6286 0.00000
112 0.6668 0.00000
113 0.6821 0.00000
114 0.7056 0.00000
115 0.7566 0.00000
116 0.7834 0.00000
117 0.7992 0.00000
118 0.8210 0.00000
119 0.8391 0.00000
120 0.8583 0.00000
121 0.9053 0.00000
122 0.9206 0.00000
123 0.9416 0.00000
124 1.0459 0.00000
125 1.0721 0.00000
126 1.0763 0.00000
127 1.0948 0.00000
128 1.1164 0.00000
129 1.1571 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.996 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.655 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.003 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.633
total augmentation occupancy for first ion, spin component: 1
7.266 -3.081 0.102 0.199 -0.039 0.015 0.031 -0.006
-3.081 1.334 -0.077 -0.158 0.036 -0.008 -0.017 0.004
0.102 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.199 -0.158 -0.000 1.588 0.004 -0.003 0.131 -0.002
-0.039 0.036 -0.005 0.004 1.604 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 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 4951.45431 3993.02018 5443.90395 632.28708 -458.60332 1316.60133
Hartree 6936.71288 6123.14597 7685.58701 543.64541 -388.68604 1280.50787
E(xc) -723.83543 -724.13268 -723.96741 0.24127 -0.28721 -0.12640
Local -13878.44028-12105.82024-15097.78947 -1170.19886 826.36946 -2601.58009
n-local -65.57809 -62.59839 -63.83211 -0.52417 -0.12479 -1.52559
augment 10.93455 10.19490 10.00061 -0.29752 1.44665 0.00673
Kinetic 2746.14041 2742.20851 2722.15209 -4.81699 19.50942 6.19506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8489181 -11.2189922 -11.1825926 0.3362207 -0.3758307 0.0789143
in kB -1.7533015 -1.9972017 -1.9907218 0.0598539 -0.0669053 0.0140483
external PRESSURE = -1.9137416 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
-----------------------------------------------------------------------------------------------
0.974E+02 -.314E+02 -.106E+03 -.963E+02 0.301E+02 0.103E+03 -.112E+01 0.136E+01 0.334E+01 -.889E-04 -.518E-05 0.944E-05
0.569E+02 0.183E+03 0.260E+02 -.566E+02 -.180E+03 -.256E+02 -.333E+00 -.298E+01 -.335E+00 -.536E-04 -.695E-04 -.444E-04
0.154E+03 0.112E+03 0.250E+02 -.152E+03 -.110E+03 -.248E+02 -.174E+01 -.257E+01 -.237E+00 -.462E-04 0.199E-04 0.111E-04
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0.754E+02 -.598E+02 -.101E+03 -.725E+02 0.594E+02 0.100E+03 -.295E+01 0.136E+00 0.993E+00 0.147E-03 -.605E-04 0.411E-04
0.537E+02 -.149E+03 -.617E+02 -.515E+02 0.148E+03 0.604E+02 -.218E+01 0.171E+01 0.128E+01 0.499E-04 -.652E-04 0.499E-04
0.825E+02 0.549E+02 -.140E+01 -.848E+02 -.568E+02 -.800E-01 0.225E+01 0.178E+01 0.148E+01 -.911E-04 -.331E-04 -.616E-04
0.116E+03 0.230E+02 -.205E+02 -.116E+03 -.258E+02 0.223E+02 0.574E-01 0.276E+01 -.176E+01 -.686E-04 0.133E-04 0.370E-04
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-.207E+03 0.103E+03 0.506E+02 0.209E+03 -.105E+03 -.521E+02 -.215E+01 0.209E+01 0.156E+01 -.219E-03 -.281E-03 0.160E-04
0.523E+02 0.995E+02 0.878E+02 -.542E+02 -.100E+03 -.895E+02 0.195E+01 0.506E+00 0.176E+01 0.411E-03 -.740E-04 0.187E-03
0.748E+02 0.112E+03 -.100E+03 -.761E+02 -.112E+03 0.102E+03 0.133E+01 0.180E+00 -.188E+01 0.221E-03 -.363E-04 -.414E-03
-.850E+02 -.575E+02 0.264E+03 0.120E+03 0.529E+02 -.275E+03 -.354E+02 0.461E+01 0.113E+02 -.600E-04 -.294E-04 -.841E-04
0.760E+02 -.592E+02 -.103E+03 -.830E+02 0.568E+02 0.121E+03 0.700E+01 0.237E+01 -.175E+02 -.260E-03 0.354E-04 -.103E-03
0.648E+02 -.113E+03 0.243E+03 -.312E+02 0.105E+03 -.242E+03 -.338E+02 0.866E+01 -.141E+01 -.591E-04 -.517E-04 -.155E-04
0.234E+03 -.228E+03 -.543E+02 -.218E+03 0.262E+03 0.466E+02 -.157E+02 -.334E+02 0.781E+01 -.756E-04 -.252E-04 0.912E-04
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-.637E+01 0.524E+02 -.104E+02 0.626E+01 -.539E+02 0.111E+02 0.211E+00 0.146E+01 -.729E+00 -.542E-05 -.972E-04 -.929E-04
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0.683E+01 -.129E+03 0.777E+02 -.229E+02 0.131E+03 -.852E+02 0.158E+02 -.239E+01 0.781E+01 0.345E-03 0.105E-03 -.178E-05
-.387E+02 0.127E+03 0.133E+01 0.376E+02 -.128E+03 -.108E+01 0.120E+01 0.529E+00 -.411E+00 0.199E-03 -.216E-03 -.127E-03
-.676E+02 0.791E+02 -.211E+03 0.543E+02 -.843E+02 0.217E+03 0.134E+02 0.542E+01 -.610E+01 0.904E-04 -.536E-04 -.342E-03
-.726E+02 0.182E+03 0.996E+02 0.588E+02 -.183E+03 -.105E+03 0.137E+02 0.857E+00 0.573E+01 -.409E-04 0.164E-03 0.108E-03
0.438E+02 0.275E+02 -.720E+02 -.455E+02 -.302E+02 0.763E+02 0.162E+01 0.267E+01 -.422E+01 -.248E-04 0.446E-05 0.637E-05
0.874E+01 -.739E+02 -.425E+02 -.759E+01 0.788E+02 0.443E+02 -.116E+01 -.484E+01 -.177E+01 -.237E-04 -.121E-05 0.647E-05
0.445E+02 -.489E+02 0.764E+02 -.504E+02 0.525E+02 -.802E+02 0.603E+01 -.359E+01 0.382E+01 0.551E-05 -.121E-04 -.207E-05
0.266E+02 0.632E+02 -.495E+02 -.274E+02 -.655E+02 0.544E+02 0.742E+00 0.231E+01 -.481E+01 -.986E-05 -.152E-04 -.203E-04
-.363E+02 0.601E+02 0.336E+02 0.410E+02 -.620E+02 -.356E+02 -.466E+01 0.190E+01 0.198E+01 -.202E-04 -.231E-04 -.710E-05
0.494E+02 0.581E+02 0.412E+02 -.532E+02 -.598E+02 -.445E+02 0.386E+01 0.167E+01 0.329E+01 0.497E-05 -.103E-04 0.115E-05
0.718E+02 0.141E+02 0.469E+02 -.756E+02 -.135E+02 -.506E+02 0.388E+01 -.581E+00 0.367E+01 -.139E-04 0.357E-05 -.570E-05
0.567E+02 0.403E+02 -.476E+02 -.590E+02 -.420E+02 0.521E+02 0.229E+01 0.175E+01 -.450E+01 -.142E-04 0.456E-05 0.154E-04
0.321E+01 0.679E+02 0.276E+02 0.173E-01 -.719E+02 -.293E+02 -.322E+01 0.397E+01 0.174E+01 -.317E-05 -.287E-05 -.362E-05
0.643E+02 -.602E+02 0.926E+02 -.687E+02 0.641E+02 -.980E+02 0.452E+01 -.396E+01 0.555E+01 -.123E-04 -.542E-05 -.968E-05
0.113E+03 0.108E+01 -.443E+02 -.120E+03 -.294E+01 0.475E+02 0.725E+01 0.192E+01 -.325E+01 0.149E-04 0.132E-05 0.702E-05
-.113E+02 -.348E+02 0.489E+02 0.123E+02 0.357E+02 -.518E+02 -.105E+01 -.883E+00 0.287E+01 -.490E-05 0.349E-04 -.435E-04
0.847E+01 -.627E+02 -.276E+02 -.852E+01 0.651E+02 0.295E+02 0.568E-01 -.243E+01 -.189E+01 -.132E-04 0.549E-04 0.115E-04
-.134E+02 0.397E+02 -.906E+01 0.150E+02 -.417E+02 0.107E+02 -.155E+01 0.204E+01 -.166E+01 0.879E-04 -.576E-04 0.138E-04
-.661E+01 0.246E+02 0.561E+02 0.670E+01 -.255E+02 -.591E+02 -.140E+00 0.836E+00 0.297E+01 0.454E-04 -.351E-04 -.470E-04
0.261E+02 0.599E+02 -.183E+01 -.280E+02 -.619E+02 0.629E+00 0.193E+01 0.204E+01 0.124E+01 -.168E-04 -.661E-04 -.144E-04
-.167E+02 0.437E+02 -.317E+02 0.191E+02 -.451E+02 0.329E+02 -.247E+01 0.145E+01 -.122E+01 0.448E-04 -.568E-04 0.196E-04
0.861E+02 -.192E+02 -.258E+02 -.930E+02 0.215E+02 0.246E+02 0.678E+01 -.227E+01 0.118E+01 -.682E-04 0.220E-04 0.178E-04
-.183E+02 -.436E+02 -.782E+02 0.215E+02 0.478E+02 0.828E+02 -.333E+01 -.422E+01 -.466E+01 0.190E-04 0.404E-04 0.623E-04
-.478E+02 -.337E+02 0.644E+02 0.538E+02 0.356E+02 -.690E+02 -.563E+01 -.169E+01 0.441E+01 0.723E-04 0.205E-04 -.327E-04
0.192E+01 -.557E+02 -.602E+02 -.121E+01 0.589E+02 0.665E+02 -.663E+00 -.315E+01 -.637E+01 0.482E-04 0.388E-04 0.415E-04
-.204E+02 -.105E+02 -.858E+02 0.198E+02 0.106E+02 0.910E+02 0.684E+00 -.481E-01 -.523E+01 0.340E-05 -.692E-05 -.571E-05
-.944E+02 0.156E+02 -.746E+01 0.994E+02 -.173E+02 0.664E+01 -.493E+01 0.175E+01 0.839E+00 -.128E-04 -.138E-04 -.639E-05
-.384E+02 -.615E+02 0.776E+02 0.417E+02 0.684E+02 -.809E+02 -.326E+01 -.678E+01 0.323E+01 0.215E-04 -.116E-04 -.719E-05
0.132E+02 -.651E+01 -.824E+02 -.132E+02 0.575E+01 0.875E+02 0.527E-01 0.764E+00 -.526E+01 0.239E-04 -.944E-05 -.275E-06
0.402E+02 0.275E+02 0.322E+01 -.433E+02 -.314E+02 -.538E+01 0.291E+01 0.397E+01 0.225E+01 0.567E-04 -.209E-04 0.176E-04
0.421E+02 -.645E+02 -.911E+01 -.446E+02 0.693E+02 0.804E+01 0.239E+01 -.474E+01 0.104E+01 0.312E-04 -.695E-05 0.163E-04
0.111E+02 -.819E+02 0.139E+02 -.112E+02 0.867E+02 -.160E+02 0.171E+00 -.491E+01 0.210E+01 0.849E-05 -.147E-04 0.981E-05
0.402E+01 -.357E+02 -.733E+02 -.377E+01 0.363E+02 0.786E+02 -.239E+00 -.575E+00 -.530E+01 0.847E-05 -.114E-04 0.281E-04
0.620E+02 -.151E+02 -.375E+00 -.668E+02 0.128E+02 -.709E+00 0.476E+01 0.229E+01 0.107E+01 0.109E-04 -.146E-04 0.999E-05
-.339E+02 -.893E+02 0.874E+02 0.358E+02 0.957E+02 -.926E+02 -.188E+01 -.636E+01 0.512E+01 0.100E-04 -.169E-04 -.179E-04
-.370E+02 -.898E+02 -.726E+02 0.373E+02 0.960E+02 0.787E+02 -.311E+00 -.604E+01 -.589E+01 -.572E-05 -.299E-04 0.302E-05
-.466E+02 0.150E+02 0.515E+02 0.474E+02 -.152E+02 -.545E+02 -.714E+00 0.149E+00 0.299E+01 -.216E-04 -.481E-04 0.332E-04
-.714E+02 0.260E+02 -.192E+02 0.738E+02 -.269E+02 0.209E+02 -.243E+01 0.838E+00 -.171E+01 -.406E-04 -.310E-04 -.276E-04
0.369E+02 0.442E+02 0.161E-01 -.395E+02 -.455E+02 0.965E+00 0.263E+01 0.134E+01 -.981E+00 0.919E-04 0.616E-05 0.276E-05
0.643E+01 0.148E+01 0.525E+02 -.696E+01 0.307E+00 -.550E+02 0.545E+00 -.178E+01 0.249E+01 0.664E-04 -.472E-04 0.576E-04
0.365E+02 -.225E+01 -.283E+02 -.389E+02 0.424E+01 0.285E+02 0.233E+01 -.199E+01 -.226E+00 0.654E-04 -.282E-04 -.379E-04
0.178E+02 0.576E+02 -.250E+02 -.189E+02 -.605E+02 0.254E+02 0.108E+01 0.286E+01 -.388E+00 0.500E-04 0.172E-04 -.670E-04
-.284E+02 -.573E+02 -.548E+02 0.296E+02 0.638E+02 0.564E+02 -.128E+01 -.673E+01 -.159E+01 0.119E-04 -.137E-05 -.428E-04
-.761E+02 0.569E+02 -.450E+02 0.816E+02 -.609E+02 0.465E+02 -.565E+01 0.407E+01 -.149E+01 0.141E-04 -.957E-05 -.574E-04
-.705E+02 0.120E+02 0.653E+02 0.758E+02 -.104E+02 -.703E+02 -.522E+01 -.151E+01 0.487E+01 -.128E-03 -.787E-05 0.148E-03
-.345E+02 0.837E+02 -.323E+02 0.363E+02 -.891E+02 0.364E+02 -.187E+01 0.542E+01 -.422E+01 -.487E-04 0.177E-03 -.881E-04
-----------------------------------------------------------------------------------------------
0.359E+02 -.563E+02 -.336E+02 -.497E-13 0.270E-12 0.924E-13 -.359E+02 0.563E+02 0.337E+02 0.121E-02 -.207E-02 -.730E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.32257 10.55431 4.77564 0.034785 -0.013405 0.050985
7.87648 7.94104 4.05748 -0.021365 0.040418 -0.002468
3.97385 9.12953 3.30306 -0.020584 0.013631 0.005523
19.53395 12.78021 7.40663 -0.014913 -0.078785 -0.019372
16.67227 11.61586 7.51697 -0.061193 -0.201600 0.151411
17.98833 15.50783 7.39739 0.005223 0.038676 -0.000183
7.93624 9.80622 4.15126 -0.020658 -0.025402 -0.002378
4.92238 10.72301 3.56763 -0.024931 -0.068325 -0.000927
10.67532 10.80314 5.29894 -0.103650 0.059978 -0.047526
13.31793 9.49384 5.25401 -0.057177 0.135239 0.077806
11.10935 8.45289 7.16422 -0.087404 -0.051693 0.008542
18.34463 11.50114 6.72085 0.125532 -0.059445 0.118049
19.42307 14.50307 6.72596 0.199216 0.185614 0.061601
19.22032 8.43427 6.64068 -0.013577 -0.000307 0.064234
17.26403 6.41287 5.57585 -0.008737 0.033539 0.045297
17.11196 7.31895 8.50402 -0.042195 -0.016994 0.073447
8.30500 10.43832 2.66819 -0.040876 0.041878 -0.020615
9.12813 10.23134 5.21452 0.005677 0.007960 0.006235
5.65024 11.24416 2.15371 -0.102323 0.129757 -0.186229
3.86267 11.93792 3.98729 -0.234630 -0.011439 0.088269
18.18466 11.66909 5.08553 -0.074054 -0.171216 -0.032717
18.93442 9.99839 7.05924 0.004047 0.025751 -0.017475
19.31251 14.27730 5.07072 -0.043244 -0.091825 0.053726
20.84694 15.35033 6.96303 -0.138865 -0.215247 -0.198084
11.70344 9.53566 5.91571 0.103923 -0.070627 -0.016354
10.22937 9.20580 8.44841 0.195082 0.020211 0.022844
13.88789 11.13179 5.27527 -0.225941 -0.268579 0.269316
17.84888 7.39817 6.91071 0.083310 0.019350 -0.170793
18.16558 7.69688 9.80883 0.164495 0.224825 0.113680
18.30918 5.15741 5.01067 -0.105053 -0.107260 0.197406
5.97376 9.98584 5.65573 0.007732 0.009633 -0.011716
6.56346 11.57072 5.13613 -0.003599 -0.007481 -0.009739
7.54849 10.87484 2.21979 0.049520 -0.053852 0.038452
7.71701 7.47789 5.04231 -0.001791 0.002341 0.006138
8.82662 7.56017 3.65503 0.016628 -0.018876 -0.004428
7.07325 7.60817 3.38205 0.004404 -0.014025 0.007475
3.17883 9.25949 2.55260 -0.002638 -0.009013 -0.002805
3.50404 8.78157 4.23701 0.002414 0.000107 -0.008598
4.63860 8.32685 2.95053 0.004093 0.001065 -0.002452
5.09025 11.70933 1.50582 0.116325 -0.099367 0.141475
3.00658 11.68023 4.37201 0.181033 0.054839 -0.082764
11.16985 11.20434 3.95540 -0.021082 0.008801 -0.033173
10.64445 11.97767 6.22054 0.000937 -0.022926 -0.003933
14.07405 8.49426 6.06934 0.048074 -0.024721 0.009110
13.38664 9.09151 3.81947 -0.047593 -0.041422 -0.040402
10.16557 7.46373 6.56017 0.033424 0.028819 0.038293
12.29915 7.76927 7.74819 -0.024257 0.028357 -0.006945
9.28436 9.53590 8.27680 -0.093590 0.022394 -0.019409
10.70756 9.82381 9.10486 -0.049221 -0.070879 -0.073322
14.67308 11.35756 4.67924 0.288147 0.174875 -0.211484
13.99697 11.57133 6.18868 0.049729 0.058015 -0.051055
19.38491 12.79956 8.49907 0.085362 0.047426 0.034836
20.56146 12.42045 7.22306 0.006103 0.027704 0.023905
18.58199 12.48300 4.72320 0.065546 0.174887 -0.055785
16.67366 11.46058 8.61084 0.064780 0.002936 -0.181889
16.07762 10.81234 7.05648 -0.190855 0.045192 0.093468
16.19333 12.57821 7.30363 -0.107067 0.099272 -0.033172
17.96508 16.51973 6.95912 0.012098 -0.061073 0.004752
18.05280 15.62153 8.49225 0.013124 -0.016246 -0.032036
17.02188 15.03034 7.17592 0.011162 -0.012274 -0.011319
19.53064 15.02748 4.49915 0.028039 0.089625 -0.062625
20.85395 16.03498 7.64231 -0.002069 0.176116 0.167551
19.55968 8.33616 5.18935 0.010176 -0.019305 -0.023285
20.39385 8.02289 7.46560 -0.015793 -0.032782 -0.023233
16.01018 5.77321 6.06893 0.010669 0.009241 -0.000115
17.01688 7.26863 4.38109 0.008392 0.012905 0.017014
15.98941 8.29703 8.61031 -0.008678 0.003378 -0.012563
16.60503 5.92670 8.67778 0.005862 -0.007672 -0.003270
18.36200 8.67739 10.02781 -0.053086 -0.271697 -0.055763
18.98180 7.11953 10.00952 -0.085348 0.061348 -0.027705
19.04267 5.37130 4.34593 0.137271 0.047266 -0.133680
18.58732 4.38977 5.62165 -0.034298 0.072395 -0.057059
-----------------------------------------------------------------------------------
total drift: 0.042795 -0.041680 0.014124
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4630254862 eV
energy without entropy= -383.5132679331 energy(sigma->0) = -383.47977297
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.497 0.013 2.182
5 0.673 1.510 0.017 2.200
6 0.671 1.502 0.017 2.190
7 0.667 0.960 0.334 1.960
8 0.673 0.961 0.320 1.954
9 0.678 0.962 0.267 1.908
10 0.680 0.984 0.236 1.900
11 0.679 0.979 0.233 1.891
12 0.667 0.967 0.340 1.974
13 0.672 0.957 0.316 1.945
14 0.673 0.964 0.274 1.911
15 0.678 0.979 0.234 1.892
16 0.680 0.981 0.238 1.899
17 1.243 2.949 0.010 4.203
18 1.236 2.971 0.005 4.212
19 1.242 2.951 0.010 4.203
20 1.245 2.942 0.010 4.198
21 1.243 2.954 0.010 4.207
22 1.234 2.977 0.005 4.216
23 1.242 2.954 0.010 4.206
24 1.245 2.944 0.011 4.200
25 0.974 2.196 0.006 3.176
26 0.964 2.231 0.014 3.209
27 0.969 2.229 0.015 3.213
28 0.975 2.193 0.006 3.173
29 0.962 2.235 0.014 3.211
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.162 0.004 0.000 0.167
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.163
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.159 0.004 0.000 0.163
70 0.161 0.004 0.000 0.165
71 0.162 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.77 3.03 91.92
total amount of memory used by VASP MPI-rank0 563037. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8005. 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): 707.126
User time (sec): 617.511
System time (sec): 89.615
Elapsed time (sec): 709.027
Maximum memory used (kb): 1305004.
Average memory used (kb): N/A
Minor page faults: 373652
Major page faults: 0
Voluntary context switches: 13287