iterations/neb0_image08_iter16_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 01:35:21
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.477- 53 1.10 52 1.10 12 1.85 13 1.85
5 0.547 0.585 0.485- 56 1.09 55 1.09 57 1.10 12 1.83
6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.174 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.454 0.472 0.368- 45 1.47 44 1.50 25 1.73 27 1.74
11 0.381 0.421 0.495- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.602 0.577 0.430- 22 1.64 21 1.66 5 1.83 4 1.85
13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.85 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.597 0.585 0.320- 54 0.98 12 1.66
22 0.619 0.501 0.453- 12 1.64 14 1.64
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.684 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.412- 10 1.73 9 1.75 11 1.75
26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.72
27 0.471 0.555 0.367- 51 1.02 50 1.03 10 1.74
28 0.585 0.371 0.444- 14 1.73 15 1.76 16 1.76
29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.318- 72 1.02 71 1.02 15 1.73
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.353- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.480 0.422 0.423- 10 1.50
45 0.458 0.455 0.272- 10 1.47
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.624- 26 1.02
50 0.499 0.567 0.331- 27 1.03
51 0.476 0.576 0.427- 27 1.02
52 0.635 0.641 0.550- 4 1.10
53 0.674 0.622 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.98
55 0.544 0.573 0.556- 5 1.09
56 0.530 0.543 0.454- 5 1.09
57 0.529 0.631 0.469- 5 1.10
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.642 0.419 0.329- 14 1.50
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.625 0.271 0.274- 30 1.02
72 0.610 0.222 0.359- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.221025860 0.525798470 0.335657320
0.272993840 0.395615200 0.286803220
0.142782380 0.454565340 0.236913710
0.639884110 0.640411790 0.476911290
0.547208890 0.584657480 0.485165660
0.589255520 0.777123980 0.476871540
0.274977610 0.488805100 0.293878020
0.174362740 0.534259210 0.254628420
0.366393740 0.538043820 0.369742230
0.453593320 0.471691390 0.367773510
0.380585870 0.420906020 0.494863500
0.601584610 0.576876490 0.430306220
0.636903840 0.726725920 0.432134120
0.629978700 0.423360460 0.425585220
0.565242490 0.321912610 0.355164730
0.559924750 0.368027290 0.549941540
0.287525390 0.521843720 0.196022410
0.314900450 0.509210220 0.364738190
0.198851890 0.560232640 0.160392290
0.138985030 0.595305130 0.281598920
0.596774810 0.584678340 0.320477720
0.619495650 0.501306870 0.453227020
0.632556270 0.715832260 0.321645540
0.684438260 0.768118240 0.447797860
0.400530590 0.474763290 0.411972740
0.351593190 0.458653970 0.579923490
0.470725970 0.554619400 0.366613190
0.584645930 0.371429270 0.443665490
0.595291050 0.386796690 0.636789820
0.600061120 0.259304220 0.317554930
0.209416530 0.497169730 0.394111080
0.228882700 0.576632450 0.359804490
0.262028950 0.542007110 0.165251940
0.267832660 0.372621610 0.352624020
0.304705240 0.376557460 0.260059810
0.246216300 0.378525790 0.242118020
0.116272480 0.460770380 0.186846700
0.127244010 0.436825020 0.299108670
0.165185310 0.414756390 0.213294630
0.180313170 0.583214710 0.117153260
0.110596650 0.583013510 0.307674690
0.382741220 0.557971250 0.280083660
0.365317090 0.596778800 0.430902920
0.479607880 0.422276920 0.422529210
0.457713170 0.455116570 0.272380590
0.349355430 0.371777320 0.454041730
0.420268700 0.386690600 0.533408030
0.320046230 0.475176630 0.568718710
0.367624260 0.489082850 0.623703150
0.498668370 0.567496180 0.330746110
0.475695970 0.576372540 0.427093350
0.635024920 0.641490380 0.549811800
0.673665540 0.621504200 0.464590570
0.609541870 0.626639390 0.297842840
0.544177410 0.573206460 0.556064570
0.529644530 0.543097490 0.454171340
0.529457500 0.631309480 0.468698550
0.588472670 0.827568040 0.447480170
0.591282460 0.782665340 0.549824060
0.557160680 0.753026580 0.461715600
0.640525760 0.753291060 0.283727720
0.684783820 0.803120910 0.492445120
0.641524150 0.418586380 0.328785260
0.669200400 0.403314360 0.480361420
0.523376350 0.290253220 0.388037140
0.556930810 0.365028030 0.275776900
0.522928630 0.417488290 0.557128540
0.542769810 0.298600550 0.561955960
0.601760480 0.435391390 0.652122310
0.622293120 0.357719050 0.650325710
0.624721800 0.270587750 0.273560100
0.609628940 0.221705940 0.358967850
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)
0.22102586 0.52579847 0.33565732
0.27299384 0.39561520 0.28680322
0.14278238 0.45456534 0.23691371
0.63988411 0.64041179 0.47691129
0.54720889 0.58465748 0.48516566
0.58925552 0.77712398 0.47687154
0.27497761 0.48880510 0.29387802
0.17436274 0.53425921 0.25462842
0.36639374 0.53804382 0.36974223
0.45359332 0.47169139 0.36777351
0.38058587 0.42090602 0.49486350
0.60158461 0.57687649 0.43030622
0.63690384 0.72672592 0.43213412
0.62997870 0.42336046 0.42558522
0.56524249 0.32191261 0.35516473
0.55992475 0.36802729 0.54994154
0.28752539 0.52184372 0.19602241
0.31490045 0.50921022 0.36473819
0.19885189 0.56023264 0.16039229
0.13898503 0.59530513 0.28159892
0.59677481 0.58467834 0.32047772
0.61949565 0.50130687 0.45322702
0.63255627 0.71583226 0.32164554
0.68443826 0.76811824 0.44779786
0.40053059 0.47476329 0.41197274
0.35159319 0.45865397 0.57992349
0.47072597 0.55461940 0.36661319
0.58464593 0.37142927 0.44366549
0.59529105 0.38679669 0.63678982
0.60006112 0.25930422 0.31755493
0.20941653 0.49716973 0.39411108
0.22888270 0.57663245 0.35980449
0.26202895 0.54200711 0.16525194
0.26783266 0.37262161 0.35262402
0.30470524 0.37655746 0.26005981
0.24621630 0.37852579 0.24211802
0.11627248 0.46077038 0.18684670
0.12724401 0.43682502 0.29910867
0.16518531 0.41475639 0.21329463
0.18031317 0.58321471 0.11715326
0.11059665 0.58301351 0.30767469
0.38274122 0.55797125 0.28008366
0.36531709 0.59677880 0.43090292
0.47960788 0.42227692 0.42252921
0.45771317 0.45511657 0.27238059
0.34935543 0.37177732 0.45404173
0.42026870 0.38669060 0.53340803
0.32004623 0.47517663 0.56871871
0.36762426 0.48908285 0.62370315
0.49866837 0.56749618 0.33074611
0.47569597 0.57637254 0.42709335
0.63502492 0.64149038 0.54981180
0.67366554 0.62150420 0.46459057
0.60954187 0.62663939 0.29784284
0.54417741 0.57320646 0.55606457
0.52964453 0.54309749 0.45417134
0.52945750 0.63130948 0.46869855
0.58847267 0.82756804 0.44748017
0.59128246 0.78266534 0.54982406
0.55716068 0.75302658 0.46171560
0.64052576 0.75329106 0.28372772
0.68478382 0.80312091 0.49244512
0.64152415 0.41858638 0.32878526
0.66920040 0.40331436 0.48036142
0.52337635 0.29025322 0.38803714
0.55693081 0.36502803 0.27577690
0.52292863 0.41748829 0.55712854
0.54276981 0.29860055 0.56195596
0.60176048 0.43539139 0.65212231
0.62229312 0.35771905 0.65032571
0.62472180 0.27058775 0.27356010
0.60962894 0.22170594 0.35896785
position of ions in cartesian coordinates (Angst):
6.63077580 10.51596940 5.03485980
8.18981520 7.91230400 4.30204830
4.28347140 9.09130680 3.55370565
19.19652330 12.80823580 7.15366935
16.41626670 11.69314960 7.27748490
17.67766560 15.54247960 7.15307310
8.24932830 9.77610200 4.40817030
5.23088220 10.68518420 3.81942630
10.99181220 10.76087640 5.54613345
13.60779960 9.43382780 5.51660265
11.41757610 8.41812040 7.42295250
18.04753830 11.53752980 6.45459330
19.10711520 14.53451840 6.48201180
18.89936100 8.46720920 6.38377830
16.95727470 6.43825220 5.32747095
16.79774250 7.36054580 8.24912310
8.62576170 10.43687440 2.94033615
9.44701350 10.18420440 5.47107285
5.96555670 11.20465280 2.40588435
4.16955090 11.90610260 4.22398380
17.90324430 11.69356680 4.80716580
18.58486950 10.02613740 6.79840530
18.97668810 14.31664520 4.82468310
20.53314780 15.36236480 6.71696790
12.01591770 9.49526580 6.17959110
10.54779570 9.17307940 8.69885235
14.12177910 11.09238800 5.49919785
17.53937790 7.42858540 6.65498235
17.85873150 7.73593380 9.55184730
18.00183360 5.18608440 4.76332395
6.28249590 9.94339460 5.91166620
6.86648100 11.53264900 5.39706735
7.86086850 10.84014220 2.47877910
8.03497980 7.45243220 5.28936030
9.14115720 7.53114920 3.90089715
7.38648900 7.57051580 3.63177030
3.48817440 9.21540760 2.80270050
3.81732030 8.73650040 4.48663005
4.95555930 8.29512780 3.19941945
5.40939510 11.66429420 1.75729890
3.31789950 11.66027020 4.61512035
11.48223660 11.15942500 4.20125490
10.95951270 11.93557600 6.46354380
14.38823640 8.44553840 6.33793815
13.73139510 9.10233140 4.08570885
10.48066290 7.43554640 6.81062595
12.60806100 7.73381200 8.00112045
9.60138690 9.50353260 8.53078065
11.02872780 9.78165700 9.35554725
14.96005110 11.34992360 4.96119165
14.27087910 11.52745080 6.40640025
19.05074760 12.82980760 8.24717700
20.20996620 12.43008400 6.96885855
18.28625610 12.53278780 4.46764260
16.32532230 11.46412920 8.34096855
15.88933590 10.86194980 6.81257010
15.88372500 12.62618960 7.03047825
17.65418010 16.55136080 6.71220255
17.73847380 15.65330680 8.24736090
16.71482040 15.06053160 6.92573400
19.21577280 15.06582120 4.25591580
20.54351460 16.06241820 7.38667680
19.24572450 8.37172760 4.93177890
20.07601200 8.06628720 7.20542130
15.70129050 5.80506440 5.82055710
16.70792430 7.30056060 4.13665350
15.68785890 8.34976580 8.35692810
16.28309430 5.97201100 8.42933940
18.05281440 8.70782780 9.78183465
18.66879360 7.15438100 9.75488565
18.74165400 5.41175500 4.10340150
18.28886820 4.43411880 5.38451775
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2388
Maximum index for augmentation-charges 1429 (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) : 0.1453349E+04 (-0.4426175E+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 = 15346.62646773
-Hartree energ DENC = -20858.75056145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.69724605
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03537421
eigenvalues EBANDS = -1105.03833032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.34939999 eV
energy without entropy = 1453.38477419 energy(sigma->0) = 1453.36119139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223077E+04 (-0.1147612E+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 = 15346.62646773
-Hartree energ DENC = -20858.75056145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.69724605
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06055076
eigenvalues EBANDS = -2328.21148445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.27217082 eV
energy without entropy = 230.21162006 energy(sigma->0) = 230.25198723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5907577E+03 (-0.5873127E+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 = 15346.62646773
-Hartree energ DENC = -20858.75056145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.69724605
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03067098
eigenvalues EBANDS = -2918.93933691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.48556142 eV
energy without entropy = -360.51623240 energy(sigma->0) = -360.49578508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7230359E+02 (-0.7201949E+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 = 15346.62646773
-Hartree energ DENC = -20858.75056145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.69724605
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03807732
eigenvalues EBANDS = -2991.25033012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.78914829 eV
energy without entropy = -432.82722561 energy(sigma->0) = -432.80184073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1642626E+01 (-0.1639857E+01)
number of electron 184.0000017 magnetization
augmentation part 8.2787665 magnetization
Broyden mixing:
rms(total) = 0.42728E+01 rms(broyden)= 0.42704E+01
rms(prec ) = 0.44322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -20858.75056145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.69724605
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03851046
eigenvalues EBANDS = -2992.89338929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.43177431 eV
energy without entropy = -434.47028477 energy(sigma->0) = -434.44461113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587074E+02 (-0.1473438E+02)
number of electron 184.0000014 magnetization
augmentation part 6.3874458 magnetization
Broyden mixing:
rms(total) = 0.20864E+01 rms(broyden)= 0.20857E+01
rms(prec ) = 0.21247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
1.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21286.97417778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.90704795
PAW double counting = 10161.20431562 -10015.72223279
entropy T*S EENTRO = 0.04308199
eigenvalues EBANDS = -2538.88724270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.56103439 eV
energy without entropy = -388.60411638 energy(sigma->0) = -388.57539505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469010E+01 (-0.1328083E+01)
number of electron 184.0000013 magnetization
augmentation part 6.0984760 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
1.2914 1.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21430.76552696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.09600393
PAW double counting = 15121.46469024 -14976.71881838
entropy T*S EENTRO = 0.02738349
eigenvalues EBANDS = -2399.06393001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.09202435 eV
energy without entropy = -385.11940784 energy(sigma->0) = -385.10115218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1462021E+01 (-0.2007790E+00)
number of electron 184.0000013 magnetization
augmentation part 6.1918955 magnetization
Broyden mixing:
rms(total) = 0.42809E+00 rms(broyden)= 0.42803E+00
rms(prec ) = 0.44706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.2648 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21505.29464767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.07308392
PAW double counting = 17387.54088454 -17243.01360827
entropy T*S EENTRO = 0.04946665
eigenvalues EBANDS = -2326.85335585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63000334 eV
energy without entropy = -383.67947000 energy(sigma->0) = -383.64649223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5445184E+00 (-0.6993693E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1673770 magnetization
Broyden mixing:
rms(total) = 0.11015E+00 rms(broyden)= 0.10997E+00
rms(prec ) = 0.13086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
2.3292 1.0679 1.0679 0.8247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21588.44168553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14577347
PAW double counting = 19066.57015215 -18922.34504916
entropy T*S EENTRO = 0.04574348
eigenvalues EBANDS = -2246.92859273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08548499 eV
energy without entropy = -383.13122847 energy(sigma->0) = -383.10073282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6130091E-01 (-0.2719328E-01)
number of electron 184.0000012 magnetization
augmentation part 6.1579766 magnetization
Broyden mixing:
rms(total) = 0.10782E+00 rms(broyden)= 0.10762E+00
rms(prec ) = 0.12440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
2.3050 1.1545 0.9504 0.9504 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21608.17098255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72202997
PAW double counting = 19171.59521349 -19027.35477822
entropy T*S EENTRO = 0.05685514
eigenvalues EBANDS = -2227.74069523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02418408 eV
energy without entropy = -383.08103922 energy(sigma->0) = -383.04313579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1777490E-01 (-0.1919754E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1506872 magnetization
Broyden mixing:
rms(total) = 0.88932E-01 rms(broyden)= 0.88694E-01
rms(prec ) = 0.10563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
2.2175 1.5533 1.0567 1.0567 0.5565 0.3344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21615.11250931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83740750
PAW double counting = 19161.27682633 -19017.00849041
entropy T*S EENTRO = 0.05032654
eigenvalues EBANDS = -2220.91814316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00640918 eV
energy without entropy = -383.05673572 energy(sigma->0) = -383.02318469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2284815E-01 (-0.7534962E-02)
number of electron 184.0000013 magnetization
augmentation part 6.1525662 magnetization
Broyden mixing:
rms(total) = 0.72356E-01 rms(broyden)= 0.72142E-01
rms(prec ) = 0.87510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
2.1925 2.1925 1.1434 1.1434 0.9226 0.3541 0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21629.11414961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04829676
PAW double counting = 19142.84179790 -18998.52008047
entropy T*S EENTRO = 0.05317522
eigenvalues EBANDS = -2207.16077416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98356103 eV
energy without entropy = -383.03673625 energy(sigma->0) = -383.00128610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1295896E-01 (-0.1358583E-01)
number of electron 184.0000013 magnetization
augmentation part 6.1508601 magnetization
Broyden mixing:
rms(total) = 0.83413E-01 rms(broyden)= 0.83170E-01
rms(prec ) = 0.96671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
2.4897 2.4897 1.0999 1.0999 0.8452 0.8452 0.3364 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21648.02395935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35570856
PAW double counting = 19138.28679307 -18993.91093662
entropy T*S EENTRO = 0.05213703
eigenvalues EBANDS = -2188.59851809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97060207 eV
energy without entropy = -383.02273910 energy(sigma->0) = -382.98798108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1398136E-01 (-0.4688585E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1503582 magnetization
Broyden mixing:
rms(total) = 0.45869E-01 rms(broyden)= 0.45743E-01
rms(prec ) = 0.54710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
2.5992 2.5992 1.0932 1.0932 0.9307 0.7433 0.3599 0.3599 0.3740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21661.62309501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57245131
PAW double counting = 19133.26887177 -18988.87279717
entropy T*S EENTRO = 0.05003766
eigenvalues EBANDS = -2175.22026261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95662071 eV
energy without entropy = -383.00665838 energy(sigma->0) = -382.97329994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5208288E-04 (-0.1081047E-02)
number of electron 184.0000012 magnetization
augmentation part 6.1487265 magnetization
Broyden mixing:
rms(total) = 0.36489E-01 rms(broyden)= 0.36430E-01
rms(prec ) = 0.43765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
2.9888 2.5535 1.1008 1.1008 1.0689 0.6671 0.6671 0.4651 0.3255 0.3255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21667.67804234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65470366
PAW double counting = 19126.42839709 -18982.02454772
entropy T*S EENTRO = 0.05180042
eigenvalues EBANDS = -2169.25705307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95656863 eV
energy without entropy = -383.00836905 energy(sigma->0) = -382.97383544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2493999E-02 (-0.7804891E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1479716 magnetization
Broyden mixing:
rms(total) = 0.17276E-01 rms(broyden)= 0.17195E-01
rms(prec ) = 0.23332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
3.3384 2.5085 1.2268 1.2268 1.0398 0.9383 0.9383 0.6596 0.4298 0.3353
0.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21676.86028649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75676102
PAW double counting = 19110.14320792 -18965.72815276
entropy T*S EENTRO = 0.05108371
eigenvalues EBANDS = -2160.18984936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95906263 eV
energy without entropy = -383.01014634 energy(sigma->0) = -382.97609053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1184971E-01 (-0.5174060E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1466843 magnetization
Broyden mixing:
rms(total) = 0.21618E-01 rms(broyden)= 0.21547E-01
rms(prec ) = 0.25107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
3.7580 2.4836 1.4411 1.2863 1.0324 0.9736 0.9736 0.7329 0.7329 0.3375
0.3375 0.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21686.65758321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83303452
PAW double counting = 19094.65030179 -18950.22936326
entropy T*S EENTRO = 0.05011453
eigenvalues EBANDS = -2150.48559004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97091234 eV
energy without entropy = -383.02102688 energy(sigma->0) = -382.98761719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6897560E-02 (-0.2659029E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1465294 magnetization
Broyden mixing:
rms(total) = 0.11457E-01 rms(broyden)= 0.11449E-01
rms(prec ) = 0.13916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
4.5519 2.4968 2.2297 1.1269 1.0930 1.0930 0.9482 0.9482 0.6889 0.6889
0.3373 0.3373 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21692.35175846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86953118
PAW double counting = 19087.63233936 -18943.20888830
entropy T*S EENTRO = 0.05045597
eigenvalues EBANDS = -2144.83766299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97780990 eV
energy without entropy = -383.02826587 energy(sigma->0) = -382.99462856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9442923E-02 (-0.2695575E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1462019 magnetization
Broyden mixing:
rms(total) = 0.16760E-01 rms(broyden)= 0.16729E-01
rms(prec ) = 0.19073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
5.2789 2.7146 2.4045 1.2622 1.0936 1.0936 1.0710 1.0710 0.7221 0.7221
0.6706 0.3370 0.3370 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21697.68116989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89426109
PAW double counting = 19083.56019199 -18939.13739835
entropy T*S EENTRO = 0.05130385
eigenvalues EBANDS = -2139.54261484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98725283 eV
energy without entropy = -383.03855668 energy(sigma->0) = -383.00435411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6736371E-02 (-0.1673852E-03)
number of electron 184.0000012 magnetization
augmentation part 6.1464945 magnetization
Broyden mixing:
rms(total) = 0.82066E-02 rms(broyden)= 0.81844E-02
rms(prec ) = 0.92961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
5.5778 2.7684 2.5086 1.2284 1.2284 1.1096 1.1096 1.0642 0.7910 0.7910
0.6354 0.6354 0.3995 0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21700.12985713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89370752
PAW double counting = 19084.91362941 -18940.49018576
entropy T*S EENTRO = 0.05090893
eigenvalues EBANDS = -2137.10036550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99398920 eV
energy without entropy = -383.04489813 energy(sigma->0) = -383.01095884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5223345E-02 (-0.5078700E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1466842 magnetization
Broyden mixing:
rms(total) = 0.67238E-02 rms(broyden)= 0.67138E-02
rms(prec ) = 0.75044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
6.0207 2.8293 2.5033 1.3604 1.3604 1.1151 1.0156 1.0156 0.9128 0.9128
0.7126 0.7126 0.6621 0.4009 0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21701.06157963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89050588
PAW double counting = 19090.10442148 -18945.68087345
entropy T*S EENTRO = 0.05079108
eigenvalues EBANDS = -2136.17065122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99921254 eV
energy without entropy = -383.05000362 energy(sigma->0) = -383.01614290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3056571E-02 (-0.1811249E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1466267 magnetization
Broyden mixing:
rms(total) = 0.31248E-02 rms(broyden)= 0.31105E-02
rms(prec ) = 0.36627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4280
6.6586 2.9392 2.3225 1.5109 1.2539 1.2539 1.2621 1.2621 0.8636 0.8636
0.7826 0.7826 0.7231 0.7231 0.4007 0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21701.59453369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88662236
PAW double counting = 19092.66243881 -18948.23776263
entropy T*S EENTRO = 0.05051119
eigenvalues EBANDS = -2135.63771847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00226911 eV
energy without entropy = -383.05278030 energy(sigma->0) = -383.01910618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3257265E-02 (-0.1468255E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1464507 magnetization
Broyden mixing:
rms(total) = 0.26071E-02 rms(broyden)= 0.25986E-02
rms(prec ) = 0.30043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
7.0751 3.4638 2.3551 2.3551 1.2839 1.2839 1.1504 1.1504 0.9248 0.9248
1.0446 0.7301 0.7301 0.7486 0.7486 0.3371 0.3371 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21702.05697488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88053350
PAW double counting = 19093.50338725 -18949.07776645
entropy T*S EENTRO = 0.05047058
eigenvalues EBANDS = -2135.17334969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00552638 eV
energy without entropy = -383.05599695 energy(sigma->0) = -383.02234990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2732864E-02 (-0.1467345E-04)
number of electron 184.0000012 magnetization
augmentation part 6.1463065 magnetization
Broyden mixing:
rms(total) = 0.22648E-02 rms(broyden)= 0.22629E-02
rms(prec ) = 0.25523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
7.5298 3.8573 2.4577 2.4577 1.2977 1.2977 1.2654 1.2654 0.9985 0.9985
1.0454 0.8162 0.8162 0.7496 0.7496 0.7034 0.3371 0.3371 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21702.38003021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87683016
PAW double counting = 19095.88603038 -18951.46077444
entropy T*S EENTRO = 0.05054052
eigenvalues EBANDS = -2134.84902898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00825924 eV
energy without entropy = -383.05879976 energy(sigma->0) = -383.02510608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1127668E-02 (-0.5235684E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1463122 magnetization
Broyden mixing:
rms(total) = 0.11991E-02 rms(broyden)= 0.11979E-02
rms(prec ) = 0.13642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
7.9102 4.5084 2.5099 2.5099 1.3037 1.3037 1.3823 1.3823 1.1936 1.0255
1.0255 0.8592 0.8592 0.7386 0.7386 0.7577 0.7577 0.3371 0.3371 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21702.49649217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87431807
PAW double counting = 19095.06320565 -18950.63787798
entropy T*S EENTRO = 0.05058631
eigenvalues EBANDS = -2134.73130011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00938691 eV
energy without entropy = -383.05997322 energy(sigma->0) = -383.02624901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6142081E-03 (-0.2050164E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1462845 magnetization
Broyden mixing:
rms(total) = 0.60343E-03 rms(broyden)= 0.60187E-03
rms(prec ) = 0.70689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6165
8.1672 4.6818 2.5654 2.5654 1.5761 1.5761 1.3684 1.3684 1.1201 1.1201
0.9769 0.9769 0.8716 0.8716 0.7405 0.7405 0.8622 0.7227 0.3371 0.3371
0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21702.57133400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87371578
PAW double counting = 19094.97502273 -18950.54990429
entropy T*S EENTRO = 0.05059201
eigenvalues EBANDS = -2134.65626668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01000112 eV
energy without entropy = -383.06059312 energy(sigma->0) = -383.02686512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3000561E-03 (-0.1201602E-05)
number of electron 184.0000012 magnetization
augmentation part 6.1462948 magnetization
Broyden mixing:
rms(total) = 0.58300E-03 rms(broyden)= 0.57955E-03
rms(prec ) = 0.67126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
8.4103 5.2657 2.7456 2.6117 2.0153 2.0153 1.3030 1.3030 1.2237 1.2237
0.8791 0.8791 0.9571 0.9571 0.9265 0.9265 0.7391 0.7391 0.7189 0.3371
0.3371 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21702.61624161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87387606
PAW double counting = 19094.61983154 -18950.19472417
entropy T*S EENTRO = 0.05060404
eigenvalues EBANDS = -2134.61182037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01030117 eV
energy without entropy = -383.06090522 energy(sigma->0) = -383.02716919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2068246E-03 (-0.9174068E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1462941 magnetization
Broyden mixing:
rms(total) = 0.28345E-03 rms(broyden)= 0.28299E-03
rms(prec ) = 0.31913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
8.4396 5.4940 3.0067 2.6100 2.0988 2.0988 1.3420 1.3420 1.2091 1.2091
1.0274 1.0274 0.8900 0.8900 0.9174 0.9174 0.7388 0.7388 0.3371 0.3371
0.4007 0.8169 0.7185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21702.63496114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87369917
PAW double counting = 19094.46273626 -18950.03765731
entropy T*S EENTRO = 0.05058100
eigenvalues EBANDS = -2134.59307931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01050800 eV
energy without entropy = -383.06108900 energy(sigma->0) = -383.02736833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5904182E-04 (-0.2681260E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1463057 magnetization
Broyden mixing:
rms(total) = 0.16198E-03 rms(broyden)= 0.16142E-03
rms(prec ) = 0.18672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
8.5123 5.9614 3.3494 2.6496 2.3144 1.7109 1.4483 1.4483 1.3277 1.3277
1.2985 0.3371 0.3371 0.4007 0.8825 0.8825 0.7388 0.7388 0.9743 0.9743
0.9737 0.9737 0.8611 0.7157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21702.64121959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87365070
PAW double counting = 19094.37740183 -18949.95231970
entropy T*S EENTRO = 0.05058513
eigenvalues EBANDS = -2134.58683874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01056704 eV
energy without entropy = -383.06115217 energy(sigma->0) = -383.02742875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3837138E-04 (-0.1706268E-06)
number of electron 184.0000012 magnetization
augmentation part 6.1463002 magnetization
Broyden mixing:
rms(total) = 0.12449E-03 rms(broyden)= 0.12443E-03
rms(prec ) = 0.14132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
8.6439 6.2271 3.6336 2.5400 2.2921 1.7712 1.7712 1.3165 1.3165 1.3444
1.3444 0.3371 0.3371 0.4007 1.1070 1.0600 1.0600 0.8877 0.8877 0.7390
0.7390 0.8725 0.8725 0.8003 0.7220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21702.64643324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87367165
PAW double counting = 19094.36745725 -18949.94239104
entropy T*S EENTRO = 0.05058891
eigenvalues EBANDS = -2134.58167227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01060541 eV
energy without entropy = -383.06119433 energy(sigma->0) = -383.02746838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1540717E-04 (-0.7747888E-07)
number of electron 184.0000012 magnetization
augmentation part 6.1462918 magnetization
Broyden mixing:
rms(total) = 0.80225E-04 rms(broyden)= 0.80147E-04
rms(prec ) = 0.91639E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7449
8.6695 6.4631 3.7608 2.4330 2.4330 2.1309 2.1309 1.4244 1.4244 1.2940
1.2940 0.3371 0.3371 1.1744 1.1744 0.4007 0.8838 0.8838 0.7390 0.7390
0.9488 0.9488 0.8724 0.8724 0.7186 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21702.65200358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87370999
PAW double counting = 19094.40820501 -18949.98313101
entropy T*S EENTRO = 0.05058881
eigenvalues EBANDS = -2134.57616337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01062082 eV
energy without entropy = -383.06120963 energy(sigma->0) = -383.02748376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1342020E-04 (-0.5560770E-07)
number of electron 184.0000012 magnetization
augmentation part 6.1462887 magnetization
Broyden mixing:
rms(total) = 0.76765E-04 rms(broyden)= 0.76482E-04
rms(prec ) = 0.85083E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7894
8.8367 6.8129 4.4268 2.6386 2.4155 2.2967 2.2967 1.4778 1.4778 1.2786
1.2786 1.1998 1.1998 0.3371 0.3371 0.4007 0.8862 0.8862 0.7390 0.7390
1.0079 1.0079 0.9220 0.9220 0.9136 0.8613 0.7184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21702.65515079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87368867
PAW double counting = 19094.46666680 -18950.04159066
entropy T*S EENTRO = 0.05058326
eigenvalues EBANDS = -2134.57300484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01063424 eV
energy without entropy = -383.06121750 energy(sigma->0) = -383.02749533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7052095E-05 (-0.3380090E-07)
number of electron 184.0000012 magnetization
augmentation part 6.1462887 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15346.62646773
-Hartree energ DENC = -21702.65884279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87368064
PAW double counting = 19094.41539455 -18949.99031085
entropy T*S EENTRO = 0.05058405
eigenvalues EBANDS = -2134.56932021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01064129 eV
energy without entropy = -383.06122534 energy(sigma->0) = -383.02750264
--------------------------------------------------------------------------------------------------------
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 -57.5491 2 -57.3888 3 -57.9425 4 -57.6300 5 -57.5124
6 -58.0456 7 -93.0219 8 -93.4924 9 -92.9883 10 -92.7293
11 -92.7211 12 -93.1741 13 -93.6073 14 -93.1566 15 -92.8068
16 -92.7791 17 -79.3250 18 -79.6518 19 -80.4040 20 -80.2172
21 -79.6616 22 -79.8860 23 -80.5324 24 -80.3109 25 -71.9555
26 -72.1849 27 -72.1670 28 -71.9409 29 -72.1582 30 -72.2999
31 -41.6678 32 -41.5727 33 -43.3737 34 -41.1865 35 -41.1425
36 -41.2480 37 -41.7406 38 -41.7752 39 -41.7083 40 -44.7285
41 -44.6662 42 -39.6784 43 -39.6956 44 -39.8004 45 -39.7783
46 -39.6673 47 -39.7746 48 -42.9037 49 -42.9243 50 -42.7261
51 -42.9031 52 -41.8194 53 -41.7692 54 -43.6381 55 -41.5403
56 -41.5985 57 -41.6118 58 -41.8343 59 -41.8619 60 -41.8082
61 -44.8485 62 -44.7551 63 -39.9326 64 -39.8608 65 -39.8321
66 -39.8024 67 -39.7357 68 -39.7924 69 -42.9075 70 -42.9072
71 -43.0245 72 -43.0430
E-fermi : -5.1806 XC(G=0): -1.0179 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0914 2.00000
2 -24.9798 2.00000
3 -24.5425 2.00000
4 -24.4230 2.00000
5 -24.2669 2.00000
6 -24.0168 2.00000
7 -23.7527 2.00000
8 -23.4835 2.00000
9 -20.6007 2.00000
10 -20.5138 2.00000
11 -20.3394 2.00000
12 -20.3244 2.00000
13 -19.5664 2.00000
14 -19.5609 2.00000
15 -17.3882 2.00000
16 -17.1986 2.00000
17 -16.9492 2.00000
18 -16.6679 2.00000
19 -16.5325 2.00000
20 -16.2421 2.00000
21 -13.7695 2.00000
22 -13.5650 2.00000
23 -13.4220 2.00000
24 -13.1993 2.00000
25 -12.8289 2.00000
26 -12.7621 2.00000
27 -12.5953 2.00000
28 -12.4860 2.00000
29 -12.3054 2.00000
30 -12.1016 2.00000
31 -11.7537 2.00000
32 -11.5756 2.00000
33 -11.4397 2.00000
34 -11.3240 2.00000
35 -11.3056 2.00000
36 -11.0152 2.00000
37 -10.6060 2.00000
38 -10.5314 2.00000
39 -10.3081 2.00000
40 -10.1565 2.00000
41 -10.1178 2.00000
42 -9.8992 2.00000
43 -9.8876 2.00000
44 -9.7581 2.00000
45 -9.7275 2.00000
46 -9.6921 2.00000
47 -9.5979 2.00000
48 -9.5280 2.00000
49 -9.4723 2.00000
50 -9.4148 2.00000
51 -9.3640 2.00000
52 -9.2771 2.00000
53 -9.1505 2.00000
54 -9.0611 2.00000
55 -9.0571 2.00000
56 -8.8965 2.00000
57 -8.8753 2.00000
58 -8.6973 2.00000
59 -8.6534 2.00000
60 -8.6063 2.00000
61 -8.5217 2.00000
62 -8.4413 2.00000
63 -8.2006 2.00000
64 -8.1669 2.00000
65 -8.1554 2.00000
66 -8.0311 2.00000
67 -7.9079 2.00000
68 -7.8859 2.00000
69 -7.8432 2.00000
70 -7.7588 2.00000
71 -7.5603 2.00000
72 -7.4893 2.00000
73 -7.4510 2.00000
74 -7.3295 2.00000
75 -7.2431 2.00000
76 -7.1321 2.00000
77 -7.0339 2.00000
78 -6.9906 2.00000
79 -6.9231 2.00000
80 -6.8568 2.00000
81 -6.8129 2.00000
82 -6.7285 2.00000
83 -6.6808 2.00000
84 -6.5091 2.00000
85 -6.1606 2.00000
86 -6.0731 2.00000
87 -5.8928 2.00001
88 -5.8374 2.00003
89 -5.3946 2.06193
90 -5.3819 2.05165
91 -5.3486 1.99915
92 -5.3118 1.88723
93 -0.8390 -0.00000
94 -0.7417 -0.00000
95 -0.4054 -0.00000
96 -0.2755 -0.00000
97 -0.1857 -0.00000
98 -0.1102 -0.00000
99 -0.0246 -0.00000
100 0.0210 -0.00000
101 0.1711 0.00000
102 0.2468 0.00000
103 0.2698 0.00000
104 0.3502 0.00000
105 0.3863 0.00000
106 0.4226 0.00000
107 0.5196 0.00000
108 0.5637 0.00000
109 0.5892 0.00000
110 0.6274 0.00000
111 0.6754 0.00000
112 0.6784 0.00000
113 0.7045 0.00000
114 0.7238 0.00000
115 0.7667 0.00000
116 0.8068 0.00000
117 0.8137 0.00000
118 0.8379 0.00000
119 0.8531 0.00000
120 0.8845 0.00000
121 0.9117 0.00000
122 0.9341 0.00000
123 0.9771 0.00000
124 1.0602 0.00000
125 1.0799 0.00000
126 1.0907 0.00000
127 1.1216 0.00000
128 1.1407 0.00000
129 1.1534 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 0.004
13.534 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 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 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.100 0.202 -0.040 0.015 0.031 -0.006
-3.066 1.326 -0.075 -0.159 0.038 -0.008 -0.017 0.004
0.100 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4822.74188 4662.15793 5861.71385 717.29698 -477.95590 1212.42656
Hartree 6771.28647 6792.53690 8138.84188 624.77119 -406.17474 1171.36314
E(xc) -724.31473 -724.78686 -724.61102 0.25502 -0.31425 0.02850
Local -13582.44416-13444.04320-15971.96549 -1336.33647 862.72835 -2386.71268
n-local -65.24787 -62.07615 -63.52004 -1.00846 -0.07435 -2.51457
augment 10.80665 10.12233 10.02088 -0.30237 1.41846 0.01723
Kinetic 2749.27898 2743.68319 2727.63802 -3.17768 21.32669 7.01358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1300452 -9.6431200 -9.1191701 1.4982070 0.9542662 1.6217713
in kB -0.9132491 -1.7166654 -1.6233920 0.2667104 0.1698782 0.2887072
external PRESSURE = -1.4177688 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.118E+01 0.136E+01 0.329E+01 -.504E-04 -.216E-04 0.417E-04
0.637E+02 0.184E+03 0.284E+02 -.634E+02 -.181E+03 -.281E+02 -.313E+00 -.305E+01 -.265E+00 -.202E-04 -.640E-04 0.266E-04
0.159E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.255E+00 -.559E-05 -.136E-05 0.153E-04
-.143E+03 -.361E+02 -.105E+03 0.140E+03 0.365E+02 0.102E+03 0.293E+01 -.262E+00 0.249E+01 0.954E-04 0.409E-04 0.845E-05
0.482E+02 -.826E+02 -.117E+03 -.447E+02 0.830E+02 0.117E+03 -.387E+01 -.618E+00 0.474E+00 0.125E-03 0.706E-04 0.143E-03
0.495E+02 -.155E+03 -.627E+02 -.473E+02 0.154E+03 0.614E+02 -.217E+01 0.164E+01 0.123E+01 0.114E-04 -.459E-05 0.623E-04
0.912E+02 0.554E+02 -.534E+00 -.933E+02 -.572E+02 -.102E+01 0.211E+01 0.177E+01 0.155E+01 -.114E-03 -.629E-04 -.265E-04
0.122E+03 0.232E+02 -.213E+02 -.122E+03 -.260E+02 0.230E+02 0.153E+00 0.285E+01 -.167E+01 -.473E-04 0.971E-05 0.535E-04
-.890E+01 -.160E+03 0.256E+02 0.104E+02 0.162E+03 -.271E+02 -.153E+01 -.239E+01 0.140E+01 -.151E-03 -.114E-04 0.138E-03
-.350E+02 0.107E+03 0.775E+02 0.363E+02 -.106E+03 -.787E+02 -.101E+01 0.129E+00 0.118E+01 -.173E-03 -.477E-03 0.237E-04
0.271E+02 0.166E+03 -.827E+02 -.274E+02 -.168E+03 0.838E+02 0.302E+00 0.192E+01 -.121E+01 -.260E-03 0.199E-04 0.338E-03
-.610E+02 -.538E+02 -.397E+02 0.592E+02 0.573E+02 0.419E+02 0.187E+01 -.347E+01 -.210E+01 0.152E-03 0.445E-04 -.339E-04
-.467E+02 -.942E+02 -.546E+02 0.448E+02 0.938E+02 0.573E+02 0.189E+01 0.435E+00 -.267E+01 0.719E-04 0.169E-04 -.133E-04
-.221E+03 0.105E+03 0.518E+02 0.223E+03 -.107E+03 -.533E+02 -.194E+01 0.230E+01 0.146E+01 0.153E-03 -.215E-03 -.107E-03
0.440E+02 0.109E+03 0.928E+02 -.459E+02 -.110E+03 -.945E+02 0.178E+01 0.511E+00 0.170E+01 0.328E-03 -.455E-03 -.164E-03
0.611E+02 0.120E+03 -.106E+03 -.625E+02 -.120E+03 0.108E+03 0.148E+01 0.605E-01 -.195E+01 0.277E-04 -.118E-03 -.632E-04
-.756E+02 -.648E+02 0.264E+03 0.112E+03 0.621E+02 -.274E+03 -.360E+02 0.270E+01 0.104E+02 -.792E-04 -.589E-04 0.233E-04
0.902E+02 -.561E+02 -.104E+03 -.970E+02 0.533E+02 0.122E+03 0.672E+01 0.279E+01 -.177E+02 -.101E-03 -.946E-04 0.158E-03
0.722E+02 -.112E+03 0.243E+03 -.384E+02 0.103E+03 -.242E+03 -.338E+02 0.858E+01 -.173E+01 -.257E-04 -.943E-04 0.477E-04
0.241E+03 -.228E+03 -.519E+02 -.225E+03 0.261E+03 0.433E+02 -.159E+02 -.331E+02 0.859E+01 0.401E-04 -.420E-04 0.739E-04
-.453E+02 0.131E+02 0.303E+03 0.289E+02 -.416E+02 -.321E+03 0.164E+02 0.285E+02 0.182E+02 0.248E-03 -.249E-06 -.139E-03
-.228E+03 0.498E+02 -.804E+02 0.233E+03 -.490E+02 0.950E+02 -.428E+01 -.889E+00 -.146E+02 0.214E-03 -.109E-03 -.891E-04
-.927E+02 -.124E+03 0.255E+03 0.821E+02 0.915E+02 -.260E+03 0.107E+02 0.327E+02 0.558E+01 0.871E-04 -.552E-04 -.617E-04
-.316E+03 -.176E+03 -.270E+02 0.343E+03 0.162E+03 0.370E+01 -.264E+02 0.140E+02 0.233E+02 -.183E-05 -.127E-03 -.251E-04
0.145E+02 0.545E+02 -.146E+02 -.150E+02 -.556E+02 0.159E+02 0.339E+00 0.936E+00 -.137E+01 -.369E-03 -.240E-03 0.248E-03
0.106E+03 0.421E+02 -.209E+03 -.105E+03 -.573E+02 0.212E+03 -.101E+01 0.152E+02 -.330E+01 -.140E-03 -.783E-04 0.198E-03
0.480E+02 -.128E+03 0.952E+02 -.648E+02 0.130E+03 -.104E+03 0.171E+02 -.186E+01 0.887E+01 0.241E-03 -.125E-03 0.170E-03
-.562E+02 0.138E+03 0.162E+01 0.550E+02 -.139E+03 -.126E+01 0.119E+01 0.691E+00 -.371E+00 0.151E-03 -.310E-03 -.202E-03
-.799E+02 0.836E+02 -.216E+03 0.667E+02 -.889E+02 0.222E+03 0.132E+02 0.529E+01 -.561E+01 0.109E-03 -.699E-04 -.531E-04
-.789E+02 0.189E+03 0.104E+03 0.649E+02 -.190E+03 -.110E+03 0.140E+02 0.145E+01 0.622E+01 -.153E-03 -.760E-04 -.103E-03
0.454E+02 0.278E+02 -.719E+02 -.470E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.760E-05 0.143E-05 0.120E-04
0.107E+02 -.738E+02 -.428E+02 -.952E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.147E-04 -.127E-04 0.129E-04
0.468E+02 -.464E+02 0.778E+02 -.530E+02 0.498E+02 -.817E+02 0.614E+01 -.336E+01 0.395E+01 -.316E-05 -.119E-04 0.365E-05
0.281E+02 0.635E+02 -.495E+02 -.288E+02 -.658E+02 0.543E+02 0.717E+00 0.229E+01 -.482E+01 0.465E-05 -.105E-04 0.505E-05
-.345E+02 0.603E+02 0.342E+02 0.391E+02 -.622E+02 -.361E+02 -.466E+01 0.190E+01 0.197E+01 -.972E-05 -.196E-04 0.120E-04
0.508E+02 0.584E+02 0.413E+02 -.547E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.458E-05 -.932E-05 0.860E-05
0.729E+02 0.143E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.314E-05 -.843E-06 0.280E-05
0.578E+02 0.406E+02 -.475E+02 -.601E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.691E-06 0.516E-05 0.801E-05
0.416E+01 0.677E+02 0.278E+02 -.908E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.238E-05 0.377E-05 0.288E-05
0.656E+02 -.600E+02 0.934E+02 -.702E+02 0.640E+02 -.991E+02 0.459E+01 -.399E+01 0.566E+01 -.681E-05 -.895E-05 -.457E-05
0.114E+03 0.181E+00 -.450E+02 -.122E+03 -.205E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 0.402E-04 0.447E-05 -.679E-06
-.807E+01 -.347E+02 0.501E+02 0.910E+01 0.356E+02 -.531E+02 -.106E+01 -.888E+00 0.288E+01 -.486E-04 0.310E-05 -.236E-04
0.115E+02 -.634E+02 -.281E+02 -.115E+02 0.658E+02 0.300E+02 0.619E-01 -.245E+01 -.189E+01 -.427E-04 0.196E-05 0.461E-04
-.653E+01 0.394E+02 -.972E+01 0.805E+01 -.412E+02 0.113E+02 -.155E+01 0.198E+01 -.165E+01 0.447E-05 -.779E-04 0.293E-04
-.334E+01 0.240E+02 0.596E+02 0.350E+01 -.250E+02 -.630E+02 -.294E+00 0.653E+00 0.310E+01 -.127E-04 -.749E-04 -.518E-04
0.285E+02 0.607E+02 -.212E+01 -.305E+02 -.628E+02 0.865E+00 0.193E+01 0.205E+01 0.128E+01 -.114E-04 -.417E-05 0.364E-04
-.134E+02 0.448E+02 -.339E+02 0.159E+02 -.462E+02 0.351E+02 -.248E+01 0.146E+01 -.121E+01 -.526E-04 -.677E-05 0.198E-04
0.880E+02 -.192E+02 -.268E+02 -.948E+02 0.215E+02 0.256E+02 0.676E+01 -.226E+01 0.115E+01 0.150E-03 -.608E-04 0.523E-04
-.171E+02 -.434E+02 -.801E+02 0.206E+02 0.476E+02 0.848E+02 -.340E+01 -.423E+01 -.473E+01 -.108E-03 -.108E-03 -.983E-04
-.398E+02 -.349E+02 0.643E+02 0.450E+02 0.365E+02 -.682E+02 -.562E+01 -.185E+01 0.369E+01 0.222E-03 0.650E-04 -.141E-03
0.107E+02 -.560E+02 -.602E+02 -.101E+02 0.592E+02 0.667E+02 -.103E+01 -.318E+01 -.640E+01 0.289E-04 0.112E-03 0.246E-03
-.226E+02 -.116E+02 -.866E+02 0.220E+02 0.117E+02 0.918E+02 0.664E+00 -.677E-01 -.523E+01 0.148E-04 0.118E-04 0.156E-04
-.967E+02 0.158E+02 -.759E+01 0.102E+03 -.176E+02 0.675E+01 -.496E+01 0.190E+01 0.866E+00 0.137E-04 -.702E-06 -.516E-05
-.391E+02 -.630E+02 0.769E+02 0.421E+02 0.697E+02 -.798E+02 -.305E+01 -.674E+01 0.295E+01 0.377E-04 0.244E-04 -.289E-04
0.130E+02 -.572E+01 -.857E+02 -.132E+02 0.475E+01 0.913E+02 0.562E+00 0.124E+01 -.532E+01 0.675E-05 0.515E-05 0.656E-04
0.275E+02 0.280E+02 -.115E+01 -.305E+02 -.326E+02 -.127E+01 0.268E+01 0.432E+01 0.232E+01 0.592E-04 -.279E-04 0.456E-04
0.392E+02 -.696E+02 -.967E+01 -.417E+02 0.740E+02 0.862E+01 0.255E+01 -.451E+01 0.117E+01 0.162E-04 0.570E-04 0.328E-04
0.103E+02 -.829E+02 0.141E+02 -.105E+02 0.878E+02 -.163E+02 0.175E+00 -.493E+01 0.213E+01 0.264E-05 -.289E-04 0.204E-04
0.318E+01 -.368E+02 -.737E+02 -.295E+01 0.373E+02 0.790E+02 -.224E+00 -.559E+00 -.532E+01 0.136E-05 -.326E-05 0.795E-05
0.611E+02 -.171E+02 -.131E+00 -.659E+02 0.148E+02 -.971E+00 0.475E+01 0.231E+01 0.110E+01 0.265E-04 0.150E-04 0.179E-04
-.366E+02 -.897E+02 0.872E+02 0.386E+02 0.960E+02 -.923E+02 -.204E+01 -.628E+01 0.503E+01 0.460E-05 -.289E-04 -.639E-05
-.385E+02 -.908E+02 -.711E+02 0.388E+02 0.969E+02 0.768E+02 -.338E+00 -.605E+01 -.569E+01 -.120E-05 -.464E-04 -.176E-04
-.492E+02 0.155E+02 0.522E+02 0.499E+02 -.157E+02 -.551E+02 -.725E+00 0.146E+00 0.298E+01 0.252E-04 -.439E-04 -.125E-04
-.738E+02 0.261E+02 -.192E+02 0.763E+02 -.269E+02 0.209E+02 -.244E+01 0.829E+00 -.171E+01 0.239E-04 -.310E-04 -.229E-04
0.354E+02 0.475E+02 0.140E+01 -.381E+02 -.488E+02 -.412E+00 0.264E+01 0.132E+01 -.984E+00 0.521E-04 -.507E-04 -.288E-04
0.468E+01 0.334E+01 0.549E+02 -.522E+01 -.156E+01 -.574E+02 0.549E+00 -.179E+01 0.248E+01 0.521E-04 -.807E-04 0.127E-05
0.309E+02 -.228E+00 -.323E+02 -.332E+02 0.225E+01 0.325E+02 0.233E+01 -.202E+01 -.224E+00 -.169E-05 -.229E-04 0.114E-04
0.159E+02 0.599E+02 -.261E+02 -.170E+02 -.628E+02 0.265E+02 0.110E+01 0.286E+01 -.404E+00 0.721E-05 -.317E-04 -.281E-04
-.309E+02 -.572E+02 -.569E+02 0.322E+02 0.640E+02 0.586E+02 -.130E+01 -.685E+01 -.171E+01 0.168E-04 0.107E-04 0.231E-05
-.778E+02 0.580E+02 -.459E+02 0.835E+02 -.621E+02 0.475E+02 -.565E+01 0.413E+01 -.151E+01 0.309E-04 -.229E-04 -.186E-04
-.719E+02 0.122E+02 0.652E+02 0.771E+02 -.106E+02 -.700E+02 -.517E+01 -.157E+01 0.476E+01 -.184E-03 -.507E-04 0.170E-03
-.365E+02 0.842E+02 -.329E+02 0.385E+02 -.896E+02 0.372E+02 -.196E+01 0.538E+01 -.435E+01 -.782E-04 0.198E-03 -.154E-03
-----------------------------------------------------------------------------------------------
0.341E+02 -.554E+02 -.323E+02 0.213E-12 -.142E-13 0.561E-12 -.341E+02 0.554E+02 0.323E+02 0.627E-03 -.307E-02 0.935E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63078 10.51597 5.03486 0.003780 -0.004873 -0.004871
8.18982 7.91230 4.30205 -0.001198 -0.006279 0.004251
4.28347 9.09131 3.55371 0.002276 0.000373 -0.003868
19.19652 12.80824 7.15367 0.325558 0.133330 0.035248
16.41627 11.69315 7.27748 -0.375473 -0.158949 0.015579
17.67767 15.54248 7.15307 0.002273 -0.014045 -0.002509
8.24933 9.77610 4.40817 -0.007652 0.003351 -0.004327
5.23088 10.68518 3.81943 0.002594 0.000937 0.005418
10.99181 10.76088 5.54613 -0.064859 0.051985 -0.032630
13.60780 9.43383 5.51660 0.218063 0.316582 -0.018643
11.41758 8.41812 7.42295 -0.014752 -0.132308 -0.035231
18.04754 11.53753 6.45459 0.141278 0.079816 0.057588
19.10712 14.53452 6.48201 0.026583 0.064583 -0.034268
18.89936 8.46721 6.38378 0.055915 -0.013994 -0.025010
16.95727 6.43825 5.32747 -0.076698 0.085096 -0.011471
16.79774 7.36055 8.24912 0.052588 -0.017402 0.108365
8.62576 10.43687 2.94034 -0.000362 -0.011917 -0.014062
9.44701 10.18420 5.47107 -0.059790 0.009377 0.011557
5.96556 11.20465 2.40588 0.000059 0.006956 0.003123
4.16955 11.90610 4.22398 -0.001454 0.006836 0.006950
17.90324 11.69357 4.80717 -0.007270 0.046571 0.180986
18.58487 10.02614 6.79841 0.127356 -0.047256 -0.001910
18.97669 14.31665 4.82468 0.021392 0.001017 0.003574
20.53315 15.36236 6.71697 0.030292 0.043633 -0.010721
12.01592 9.49527 6.17959 -0.167947 -0.094620 -0.046116
10.54780 9.17308 8.69885 -0.031266 0.008792 0.052410
14.12178 11.09239 5.49920 0.352993 0.148323 -0.115609
17.53938 7.42859 6.65498 -0.012382 -0.029985 -0.021059
17.85873 7.73593 9.55185 0.035234 0.000201 0.006558
18.00183 5.18608 4.76332 -0.005000 -0.004401 -0.001578
6.28250 9.94339 5.91167 -0.003026 0.002095 0.002091
6.86648 11.53265 5.39707 0.001371 -0.000798 -0.003290
7.86087 10.84014 2.47878 -0.002273 0.000036 -0.003224
8.03498 7.45243 5.28936 -0.004450 -0.007090 0.007624
9.14116 7.53115 3.90090 0.001365 -0.002349 -0.001518
7.38649 7.57052 3.63177 -0.003064 0.002227 -0.002774
3.48817 9.21541 2.80270 -0.000933 0.002344 -0.000276
3.81732 8.73650 4.48663 0.000330 0.006517 -0.004119
4.95556 8.29513 3.19942 -0.004800 -0.004989 -0.000428
5.40940 11.66429 1.75730 -0.005923 0.003698 -0.001937
3.31790 11.66027 4.61512 -0.004029 -0.012079 0.004298
11.48224 11.15943 4.20125 -0.033968 -0.016637 -0.037989
10.95951 11.93558 6.46354 0.008307 0.011833 0.019006
14.38824 8.44554 6.33794 -0.036643 0.106914 -0.099518
13.73140 9.10233 4.08571 -0.128491 -0.354731 -0.318934
10.48066 7.43555 6.81063 -0.035574 -0.043848 0.025582
12.60806 7.73381 8.00112 -0.000992 0.003394 0.011103
9.60139 9.50353 8.53078 -0.044655 0.014719 0.002403
11.02873 9.78166 9.35555 0.009211 0.033271 0.044212
14.96005 11.34992 4.96119 -0.352757 -0.204144 -0.230495
14.27088 11.52745 6.40640 -0.422424 0.064865 0.109171
19.05075 12.82981 8.24718 0.038703 -0.009779 -0.021493
20.20997 12.43008 6.96886 0.319208 0.086574 0.028460
18.28626 12.53279 4.46764 -0.072727 -0.042804 0.017615
16.32532 11.46413 8.34097 0.380560 0.265253 0.328975
15.88934 10.86195 6.81257 -0.312006 -0.199324 -0.102388
15.88372 12.62619 7.03048 0.093651 -0.062473 0.126492
17.65418 16.55136 6.71220 0.009577 -0.010562 -0.000376
17.73847 15.65331 8.24736 0.004033 0.001450 -0.005325
16.71482 15.06053 6.92573 0.003301 -0.000066 -0.001219
19.21577 15.06582 4.25592 -0.005139 -0.009204 -0.003268
20.54351 16.06242 7.38668 0.003338 0.018514 0.003574
19.24572 8.37173 4.93178 -0.002397 -0.009134 0.007163
20.07601 8.06629 7.20542 0.015471 -0.017443 0.008847
15.70129 5.80506 5.82056 0.004995 -0.016238 0.004156
16.70792 7.30056 4.13665 0.007610 -0.012548 0.008366
15.68786 8.34977 8.35693 0.002335 0.006108 0.019058
16.28309 5.97201 8.42934 -0.000560 0.000318 -0.015311
18.05281 8.70783 9.78183 -0.014701 -0.028665 -0.011114
18.66879 7.15438 9.75489 -0.020844 0.011855 -0.007048
18.74165 5.41175 4.10340 0.019304 -0.005383 -0.020614
18.28887 4.43412 5.38452 0.017575 -0.043424 0.006736
-----------------------------------------------------------------------------------
total drift: 0.038357 -0.040769 0.027571
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0106412917 eV
energy without entropy= -383.0612253439 energy(sigma->0) = -383.02750264
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.674 1.508 0.014 2.195
5 0.677 1.530 0.018 2.225
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.679 0.962 0.267 1.908
10 0.683 0.996 0.241 1.920
11 0.680 0.987 0.239 1.906
12 0.668 0.981 0.350 1.998
13 0.672 0.960 0.319 1.952
14 0.674 0.967 0.276 1.917
15 0.679 0.982 0.237 1.897
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.944 0.010 4.198
22 1.234 2.982 0.005 4.220
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.205 0.006 3.185
26 0.963 2.239 0.014 3.216
27 0.977 2.214 0.015 3.207
28 0.975 2.197 0.006 3.177
29 0.961 2.240 0.014 3.215
30 0.964 2.234 0.014 3.213
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.154 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.158 0.004 0.000 0.162
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.147 0.006 0.000 0.154
55 0.162 0.002 0.000 0.165
56 0.164 0.003 0.000 0.167
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.14 55.86 3.06 92.05
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 737.964
User time (sec): 664.894
System time (sec): 73.070
Elapsed time (sec): 740.194
Maximum memory used (kb): 1305616.
Average memory used (kb): N/A
Minor page faults: 380588
Major page faults: 0
Voluntary context switches: 13258