iterations/neb0_image02_iter65_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 11:37:00
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 0.205 0.529 0.309- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.398 0.262- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.127 0.457 0.212- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.559 0.579 0.507- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 22 1.64 21 1.66 5 1.87 4 1.88
13 0.652 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.320 0.380- 65 1.49 66 1.49 30 1.74 28 1.75
16 0.576 0.365 0.576- 67 1.50 68 1.50 29 1.69 28 1.77
17 0.272 0.523 0.169- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.182 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.258- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.64
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.472- 62 0.97 13 1.67
25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.555 0.349- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.77
29 0.611 0.384 0.661- 69 1.03 70 1.03 16 1.69
30 0.615 0.256 0.341- 72 1.01 71 1.01 15 1.74
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.247 0.544 0.139- 17 0.98
34 0.251 0.375 0.328- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.417 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.396- 10 1.50
45 0.441 0.458 0.247- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.570 0.304- 27 1.02
51 0.467 0.578 0.409- 27 1.02
52 0.652 0.639 0.576- 4 1.10
53 0.690 0.620 0.489- 4 1.11
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.571 0.579- 5 1.10
56 0.538 0.541 0.476- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.781 0.575- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.518- 24 0.97
63 0.658 0.416 0.355- 14 1.50
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.289 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.49
67 0.538 0.413 0.583- 16 1.50
68 0.560 0.295 0.587- 16 1.50
69 0.617 0.433 0.678- 29 1.03
70 0.638 0.355 0.677- 29 1.03
71 0.640 0.267 0.298- 30 1.01
72 0.624 0.218 0.382- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205458190 0.529000950 0.309391990
0.256948740 0.398201980 0.262064020
0.126700650 0.457483870 0.211540410
0.655421330 0.637862550 0.502564070
0.558918260 0.579256420 0.506745330
0.604911250 0.774801410 0.502605970
0.259127310 0.491293250 0.268059850
0.158410390 0.537078440 0.229111650
0.350690720 0.541217780 0.344762330
0.439650070 0.475796520 0.343915980
0.365384600 0.423882790 0.468965900
0.615791710 0.573451740 0.456398160
0.652488490 0.724404220 0.457573530
0.646338420 0.421064270 0.451770000
0.580987180 0.319927960 0.380389320
0.576431350 0.364554870 0.575994490
0.271627650 0.522762230 0.169274350
0.299484220 0.512168900 0.338578960
0.182367350 0.562796320 0.134226700
0.123247530 0.598035460 0.257783690
0.611693510 0.582047940 0.346812320
0.636049600 0.499027850 0.479401620
0.648117120 0.713126330 0.347138900
0.699905510 0.766499500 0.472044570
0.385601740 0.478475690 0.386431210
0.335720110 0.461094280 0.554096090
0.461841950 0.555382290 0.349118230
0.600914330 0.368360510 0.468641260
0.611207310 0.384086140 0.660996150
0.615189630 0.256171640 0.341417950
0.193774510 0.500938130 0.368292370
0.213298700 0.579983170 0.332989510
0.246520570 0.544394140 0.139130550
0.251499530 0.374841820 0.327550830
0.288584390 0.378959430 0.235348050
0.230195640 0.381641330 0.216915880
0.100397120 0.464130080 0.161099440
0.110841160 0.439878350 0.273451370
0.148964010 0.417489200 0.188013340
0.163681360 0.586401410 0.091815130
0.094774410 0.585236800 0.283081320
0.367411410 0.561747300 0.255309390
0.349353190 0.599887460 0.406116740
0.463661550 0.423170070 0.396129340
0.441401090 0.457858330 0.247338800
0.334188770 0.374691250 0.428034140
0.404915390 0.389780930 0.507957370
0.304062100 0.476946530 0.541995290
0.351078030 0.492454900 0.597810710
0.485284040 0.570061600 0.304260510
0.466527870 0.578469970 0.408797520
0.651631800 0.639113890 0.575686730
0.689601770 0.619719940 0.489267490
0.624880360 0.623514380 0.323786300
0.558777110 0.570575920 0.579214920
0.537519210 0.541167770 0.475590800
0.543976620 0.628533220 0.493904760
0.604199800 0.825173310 0.473032490
0.607123080 0.780574430 0.575493770
0.572760000 0.750768110 0.487894010
0.656590710 0.750166650 0.308896310
0.700448140 0.800753770 0.517717320
0.657642240 0.415880650 0.354841980
0.685437000 0.400647090 0.506450520
0.539178920 0.288642340 0.413820590
0.573095310 0.363121970 0.300967910
0.538358630 0.412641240 0.582642650
0.559629950 0.294524100 0.587417070
0.617161520 0.433043410 0.677839440
0.638484530 0.355227190 0.676671850
0.639797870 0.267256840 0.297520200
0.624342310 0.217980380 0.381898630
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)
0.20545819 0.52900095 0.30939199
0.25694874 0.39820198 0.26206402
0.12670065 0.45748387 0.21154041
0.65542133 0.63786255 0.50256407
0.55891826 0.57925642 0.50674533
0.60491125 0.77480141 0.50260597
0.25912731 0.49129325 0.26805985
0.15841039 0.53707844 0.22911165
0.35069072 0.54121778 0.34476233
0.43965007 0.47579652 0.34391598
0.36538460 0.42388279 0.46896590
0.61579171 0.57345174 0.45639816
0.65248849 0.72440422 0.45757353
0.64633842 0.42106427 0.45177000
0.58098718 0.31992796 0.38038932
0.57643135 0.36455487 0.57599449
0.27162765 0.52276223 0.16927435
0.29948422 0.51216890 0.33857896
0.18236735 0.56279632 0.13422670
0.12324753 0.59803546 0.25778369
0.61169351 0.58204794 0.34681232
0.63604960 0.49902785 0.47940162
0.64811712 0.71312633 0.34713890
0.69990551 0.76649950 0.47204457
0.38560174 0.47847569 0.38643121
0.33572011 0.46109428 0.55409609
0.46184195 0.55538229 0.34911823
0.60091433 0.36836051 0.46864126
0.61120731 0.38408614 0.66099615
0.61518963 0.25617164 0.34141795
0.19377451 0.50093813 0.36829237
0.21329870 0.57998317 0.33298951
0.24652057 0.54439414 0.13913055
0.25149953 0.37484182 0.32755083
0.28858439 0.37895943 0.23534805
0.23019564 0.38164133 0.21691588
0.10039712 0.46413008 0.16109944
0.11084116 0.43987835 0.27345137
0.14896401 0.41748920 0.18801334
0.16368136 0.58640141 0.09181513
0.09477441 0.58523680 0.28308132
0.36741141 0.56174730 0.25530939
0.34935319 0.59988746 0.40611674
0.46366155 0.42317007 0.39612934
0.44140109 0.45785833 0.24733880
0.33418877 0.37469125 0.42803414
0.40491539 0.38978093 0.50795737
0.30406210 0.47694653 0.54199529
0.35107803 0.49245490 0.59781071
0.48528404 0.57006160 0.30426051
0.46652787 0.57846997 0.40879752
0.65163180 0.63911389 0.57568673
0.68960177 0.61971994 0.48926749
0.62488036 0.62351438 0.32378630
0.55877711 0.57057592 0.57921492
0.53751921 0.54116777 0.47559080
0.54397662 0.62853322 0.49390476
0.60419980 0.82517331 0.47303249
0.60712308 0.78057443 0.57549377
0.57276000 0.75076811 0.48789401
0.65659071 0.75016665 0.30889631
0.70044814 0.80075377 0.51771732
0.65764224 0.41588065 0.35484198
0.68543700 0.40064709 0.50645052
0.53917892 0.28864234 0.41382059
0.57309531 0.36312197 0.30096791
0.53835863 0.41264124 0.58264265
0.55962995 0.29452410 0.58741707
0.61716152 0.43304341 0.67783944
0.63848453 0.35522719 0.67667185
0.63979787 0.26725684 0.29752020
0.62434231 0.21798038 0.38189863
position of ions in cartesian coordinates (Angst):
6.16374570 10.58001900 4.64087985
7.70846220 7.96403960 3.93096030
3.80101950 9.14967740 3.17310615
19.66263990 12.75725100 7.53846105
16.76754780 11.58512840 7.60117995
18.14733750 15.49602820 7.53908955
7.77381930 9.82586500 4.02089775
4.75231170 10.74156880 3.43667475
10.52072160 10.82435560 5.17143495
13.18950210 9.51593040 5.15873970
10.96153800 8.47765580 7.03448850
18.47375130 11.46903480 6.84597240
19.57465470 14.48808440 6.86360295
19.39015260 8.42128540 6.77655000
17.42961540 6.39855920 5.70583980
17.29294050 7.29109740 8.63991735
8.14882950 10.45524460 2.53911525
8.98452660 10.24337800 5.07868440
5.47102050 11.25592640 2.01340050
3.69742590 11.96070920 3.86675535
18.35080530 11.64095880 5.20218480
19.08148800 9.98055700 7.19102430
19.44351360 14.26252660 5.20708350
20.99716530 15.32999000 7.08066855
11.56805220 9.56951380 5.79646815
10.07160330 9.22188560 8.31144135
13.85525850 11.10764580 5.23677345
18.02742990 7.36721020 7.02961890
18.33621930 7.68172280 9.91494225
18.45568890 5.12343280 5.12126925
5.81323530 10.01876260 5.52438555
6.39896100 11.59966340 4.99484265
7.39561710 10.88788280 2.08695825
7.54498590 7.49683640 4.91326245
8.65753170 7.57918860 3.53022075
6.90586920 7.63282660 3.25373820
3.01191360 9.28260160 2.41649160
3.32523480 8.79756700 4.10177055
4.46892030 8.34978400 2.82020010
4.91044080 11.72802820 1.37722695
2.84323230 11.70473600 4.24621980
11.02234230 11.23494600 3.82964085
10.48059570 11.99774920 6.09175110
13.90984650 8.46340140 5.94194010
13.24203270 9.15716660 3.71008200
10.02566310 7.49382500 6.42051210
12.14746170 7.79561860 7.61936055
9.12186300 9.53893060 8.12992935
10.53234090 9.84909800 8.96716065
14.55852120 11.40123200 4.56390765
13.99583610 11.56939940 6.13196280
19.54895400 12.78227780 8.63530095
20.68805310 12.39439880 7.33901235
18.74641080 12.47028760 4.85679450
16.76331330 11.41151840 8.68822380
16.12557630 10.82335540 7.13386200
16.31929860 12.57066440 7.40857140
18.12599400 16.50346620 7.09548735
18.21369240 15.61148860 8.63240655
17.18280000 15.01536220 7.31841015
19.69772130 15.00333300 4.63344465
21.01344420 16.01507540 7.76575980
19.72926720 8.31761300 5.32262970
20.56311000 8.01294180 7.59675780
16.17536760 5.77284680 6.20730885
17.19285930 7.26243940 4.51451865
16.15075890 8.25282480 8.73963975
16.78889850 5.89048200 8.81125605
18.51484560 8.66086820 10.16759160
19.15453590 7.10454380 10.15007775
19.19393610 5.34513680 4.46280300
18.73026930 4.35960760 5.72847945
--------------------------------------------------------------------------------------------------------
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 2386
Maximum index for augmentation-charges 1426 (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) : 0.1447697E+04 (-0.4419265E+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 = 13979.03655700
-Hartree energ DENC = -19497.69744523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73529241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00682016
eigenvalues EBANDS = -1103.23463419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.69654233 eV
energy without entropy = 1447.68972217 energy(sigma->0) = 1447.69426895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223780E+04 (-0.1146790E+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 = 13979.03655700
-Hartree energ DENC = -19497.69744523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73529241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05201166
eigenvalues EBANDS = -2327.05968728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.91668076 eV
energy without entropy = 223.86466909 energy(sigma->0) = 223.89934353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870032E+03 (-0.5838536E+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 = 13979.03655700
-Hartree energ DENC = -19497.69744523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73529241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03322612
eigenvalues EBANDS = -2914.04413807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08655558 eV
energy without entropy = -363.11978170 energy(sigma->0) = -363.09763095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7038122E+02 (-0.7013719E+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 = 13979.03655700
-Hartree energ DENC = -19497.69744523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73529241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03871652
eigenvalues EBANDS = -2984.43085078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46777789 eV
energy without entropy = -433.50649441 energy(sigma->0) = -433.48068340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573149E+01 (-0.1570652E+01)
number of electron 183.9999998 magnetization
augmentation part 8.2859025 magnetization
Broyden mixing:
rms(total) = 0.42621E+01 rms(broyden)= 0.42597E+01
rms(prec ) = 0.44223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -19497.69744523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73529241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03887073
eigenvalues EBANDS = -2986.00415413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04092703 eV
energy without entropy = -435.07979776 energy(sigma->0) = -435.05388394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596748E+02 (-0.1481532E+02)
number of electron 184.0000003 magnetization
augmentation part 6.3909014 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -19926.63731144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04830986
PAW double counting = 10126.34016016 -9980.85079199
entropy T*S EENTRO = 0.04592661
eigenvalues EBANDS = -2531.29799896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07344316 eV
energy without entropy = -389.11936978 energy(sigma->0) = -389.08875203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470913E+01 (-0.1360119E+01)
number of electron 184.0000006 magnetization
augmentation part 6.0998112 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20069.52117304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25918249
PAW double counting = 15020.98984596 -14876.22131327
entropy T*S EENTRO = 0.02523671
eigenvalues EBANDS = -2392.41257170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60253025 eV
energy without entropy = -385.62776696 energy(sigma->0) = -385.61094249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1483384E+01 (-0.2070569E+00)
number of electron 184.0000007 magnetization
augmentation part 6.1951380 magnetization
Broyden mixing:
rms(total) = 0.42992E+00 rms(broyden)= 0.42986E+00
rms(prec ) = 0.44926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.2810 1.0762 1.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20142.85078454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25477697
PAW double counting = 17249.31985377 -17104.76068704
entropy T*S EENTRO = 0.03891540
eigenvalues EBANDS = -2321.39948296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11914580 eV
energy without entropy = -384.15806121 energy(sigma->0) = -384.13211761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5403631E+00 (-0.1525442E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1667028 magnetization
Broyden mixing:
rms(total) = 0.13554E+00 rms(broyden)= 0.13538E+00
rms(prec ) = 0.15442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
2.2817 1.1104 0.9290 0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20226.10830802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47577831
PAW double counting = 18943.60037744 -18799.34957251
entropy T*S EENTRO = 0.02563175
eigenvalues EBANDS = -2241.50095228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57878272 eV
energy without entropy = -383.60441446 energy(sigma->0) = -383.58732663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5956214E-01 (-0.3898522E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1602409 magnetization
Broyden mixing:
rms(total) = 0.10553E+00 rms(broyden)= 0.10533E+00
rms(prec ) = 0.12250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
2.3092 1.0843 1.0362 0.7606 0.7606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20241.86099182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85682928
PAW double counting = 18984.11014158 -18839.82527830
entropy T*S EENTRO = 0.03303176
eigenvalues EBANDS = -2226.11121567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51922058 eV
energy without entropy = -383.55225233 energy(sigma->0) = -383.53023116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3308855E-01 (-0.1889131E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1553763 magnetization
Broyden mixing:
rms(total) = 0.91489E-01 rms(broyden)= 0.91320E-01
rms(prec ) = 0.10879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
2.2492 1.3412 1.1215 1.1215 0.9130 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20250.95078928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07506561
PAW double counting = 19015.54490237 -18871.23925850
entropy T*S EENTRO = 0.03959042
eigenvalues EBANDS = -2217.23390526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48613203 eV
energy without entropy = -383.52572245 energy(sigma->0) = -383.49932884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1094611E-01 (-0.2762588E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1575347 magnetization
Broyden mixing:
rms(total) = 0.82382E-01 rms(broyden)= 0.82181E-01
rms(prec ) = 0.95211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
2.1255 1.7996 1.0582 1.0582 0.7670 0.7670 0.3687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20267.13308401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33074328
PAW double counting = 19003.27898991 -18858.91288435
entropy T*S EENTRO = 0.03384233
eigenvalues EBANDS = -2201.35105568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47518592 eV
energy without entropy = -383.50902824 energy(sigma->0) = -383.48646669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2169340E-01 (-0.9307861E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1544351 magnetization
Broyden mixing:
rms(total) = 0.59558E-01 rms(broyden)= 0.59407E-01
rms(prec ) = 0.72074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
2.1125 2.1125 1.0731 1.0731 0.7741 0.7741 0.4701 0.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20275.84631839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48867308
PAW double counting = 18994.17785516 -18849.79293819
entropy T*S EENTRO = 0.04038249
eigenvalues EBANDS = -2192.79940926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45349252 eV
energy without entropy = -383.49387500 energy(sigma->0) = -383.46695334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1109745E-01 (-0.2613830E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1522246 magnetization
Broyden mixing:
rms(total) = 0.44514E-01 rms(broyden)= 0.44488E-01
rms(prec ) = 0.55468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
2.5273 2.5273 1.0822 1.0822 0.9389 0.9389 0.7071 0.5621 0.4322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20286.54592384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66245102
PAW double counting = 18984.11120615 -18839.70177298
entropy T*S EENTRO = 0.03944963
eigenvalues EBANDS = -2182.28606764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44239506 eV
energy without entropy = -383.48184469 energy(sigma->0) = -383.45554494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2909198E-02 (-0.2619740E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1498015 magnetization
Broyden mixing:
rms(total) = 0.46415E-01 rms(broyden)= 0.46208E-01
rms(prec ) = 0.53947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.7001 2.7001 1.1191 1.1191 1.0174 0.8604 0.8604 0.5396 0.5396 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20304.03961826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91604743
PAW double counting = 18962.87818690 -18818.43316644
entropy T*S EENTRO = 0.03796845
eigenvalues EBANDS = -2165.07716655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43948587 eV
energy without entropy = -383.47745432 energy(sigma->0) = -383.45214202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5726165E-03 (-0.2438301E-02)
number of electron 184.0000007 magnetization
augmentation part 6.1499929 magnetization
Broyden mixing:
rms(total) = 0.26265E-01 rms(broyden)= 0.26143E-01
rms(prec ) = 0.31872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
3.1822 2.5454 0.9184 0.9184 1.0983 1.0983 1.0340 0.6352 0.6352 0.5139
0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20310.36473141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99737482
PAW double counting = 18956.36289102 -18811.90974778
entropy T*S EENTRO = 0.03830295
eigenvalues EBANDS = -2158.84241068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44005848 eV
energy without entropy = -383.47836143 energy(sigma->0) = -383.45282613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5514599E-02 (-0.3444123E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1484463 magnetization
Broyden mixing:
rms(total) = 0.12716E-01 rms(broyden)= 0.12703E-01
rms(prec ) = 0.17832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
3.6654 2.4856 1.2350 1.2350 1.1526 0.9220 0.9220 0.8191 0.8191 0.5826
0.5826 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20317.22751155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06421517
PAW double counting = 18942.35316158 -18797.89348445
entropy T*S EENTRO = 0.03780943
eigenvalues EBANDS = -2152.05802587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44557308 eV
energy without entropy = -383.48338252 energy(sigma->0) = -383.45817623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1071826E-01 (-0.2697737E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1476987 magnetization
Broyden mixing:
rms(total) = 0.10197E-01 rms(broyden)= 0.10163E-01
rms(prec ) = 0.13359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
4.2119 2.4753 1.9506 1.3345 1.0350 1.0350 0.9606 0.9606 0.7837 0.7837
0.5828 0.5828 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20325.00036009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12129519
PAW double counting = 18930.68803331 -18786.22617139
entropy T*S EENTRO = 0.03781383
eigenvalues EBANDS = -2144.35516480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45629134 eV
energy without entropy = -383.49410517 energy(sigma->0) = -383.46889595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1258485E-01 (-0.2069631E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1478674 magnetization
Broyden mixing:
rms(total) = 0.69980E-02 rms(broyden)= 0.69744E-02
rms(prec ) = 0.85940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
5.5391 2.5645 2.4692 1.4195 0.9669 0.9669 1.1402 1.1402 0.8080 0.8080
0.8838 0.5891 0.5891 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20331.45663649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14578472
PAW double counting = 18923.64718973 -18779.18427333
entropy T*S EENTRO = 0.03817501
eigenvalues EBANDS = -2137.93737843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46887619 eV
energy without entropy = -383.50705120 energy(sigma->0) = -383.48160119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8365811E-02 (-0.1027267E-03)
number of electron 184.0000007 magnetization
augmentation part 6.1481943 magnetization
Broyden mixing:
rms(total) = 0.72588E-02 rms(broyden)= 0.72566E-02
rms(prec ) = 0.81636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
5.9179 2.6744 2.5413 1.2351 1.2351 1.0822 0.9979 0.9979 0.9248 0.9248
0.7562 0.7562 0.5838 0.5838 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20334.84650104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15205635
PAW double counting = 18923.96538562 -18779.50093540
entropy T*S EENTRO = 0.03816331
eigenvalues EBANDS = -2134.56367344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47724200 eV
energy without entropy = -383.51540531 energy(sigma->0) = -383.48996311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3102203E-02 (-0.1746321E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1478253 magnetization
Broyden mixing:
rms(total) = 0.42762E-02 rms(broyden)= 0.42718E-02
rms(prec ) = 0.49114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
6.3049 2.9127 2.4652 1.5639 1.5639 1.3006 0.9840 0.9840 1.0541 1.0541
0.7856 0.7856 0.8587 0.5862 0.5862 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20335.48404284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15188286
PAW double counting = 18927.73606619 -18783.27224690
entropy T*S EENTRO = 0.03803617
eigenvalues EBANDS = -2133.92830227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48034421 eV
energy without entropy = -383.51838037 energy(sigma->0) = -383.49302293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5465067E-02 (-0.4250896E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1479071 magnetization
Broyden mixing:
rms(total) = 0.22663E-02 rms(broyden)= 0.22639E-02
rms(prec ) = 0.26898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
7.0441 3.2687 2.3199 2.0148 1.3920 1.0948 1.0948 0.9587 0.9587 1.1242
0.9502 0.9502 0.7825 0.7825 0.5860 0.5860 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.10933177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14191285
PAW double counting = 18935.17813568 -18790.71319434
entropy T*S EENTRO = 0.03796381
eigenvalues EBANDS = -2133.29955809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48580927 eV
energy without entropy = -383.52377309 energy(sigma->0) = -383.49846388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1990857E-02 (-0.1089934E-04)
number of electron 184.0000007 magnetization
augmentation part 6.1477749 magnetization
Broyden mixing:
rms(total) = 0.26216E-02 rms(broyden)= 0.26139E-02
rms(prec ) = 0.28794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
7.2855 3.2940 2.1599 2.1599 1.4446 1.4446 1.0825 1.0825 1.0289 1.0289
0.8004 0.8004 0.9459 0.9459 0.8514 0.5863 0.5863 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.45124100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13970734
PAW double counting = 18936.56897007 -18792.10390253
entropy T*S EENTRO = 0.03789469
eigenvalues EBANDS = -2132.95749131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48780013 eV
energy without entropy = -383.52569482 energy(sigma->0) = -383.50043169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9518972E-03 (-0.5180706E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1476110 magnetization
Broyden mixing:
rms(total) = 0.20630E-02 rms(broyden)= 0.20600E-02
rms(prec ) = 0.23263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5773
7.5230 3.7683 2.2380 2.2380 1.5272 1.5272 1.0817 1.0817 1.0476 1.0476
0.9732 0.9732 0.9026 0.9026 0.7913 0.7913 0.5862 0.5862 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.52329378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13778222
PAW double counting = 18935.11824948 -18790.65303652
entropy T*S EENTRO = 0.03788751
eigenvalues EBANDS = -2132.88460354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48875203 eV
energy without entropy = -383.52663954 energy(sigma->0) = -383.50138120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1041578E-02 (-0.3857599E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1476124 magnetization
Broyden mixing:
rms(total) = 0.17345E-02 rms(broyden)= 0.17342E-02
rms(prec ) = 0.19432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6289
7.9161 4.2876 2.4583 2.4583 1.6711 1.6711 1.0485 1.0485 0.7986 0.7986
0.9535 0.9535 1.0910 1.0129 1.0129 0.9213 0.9213 0.5862 0.5862 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.60146239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13577619
PAW double counting = 18935.60179513 -18791.13677394
entropy T*S EENTRO = 0.03789125
eigenvalues EBANDS = -2132.80528244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48979361 eV
energy without entropy = -383.52768486 energy(sigma->0) = -383.50242402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6760309E-03 (-0.3486589E-05)
number of electron 184.0000007 magnetization
augmentation part 6.1476710 magnetization
Broyden mixing:
rms(total) = 0.68200E-03 rms(broyden)= 0.66976E-03
rms(prec ) = 0.79135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6489
8.0584 4.7571 2.5558 2.5558 1.7136 1.7136 1.0326 1.0326 1.1815 1.1815
0.9829 0.9829 0.7984 0.7984 0.9446 0.9446 0.9930 0.8460 0.5862 0.5862
0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.66805960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13464447
PAW double counting = 18935.24338064 -18790.77828851
entropy T*S EENTRO = 0.03795441
eigenvalues EBANDS = -2132.73836365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49046964 eV
energy without entropy = -383.52842404 energy(sigma->0) = -383.50312111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2801952E-03 (-0.8948554E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1476748 magnetization
Broyden mixing:
rms(total) = 0.53058E-03 rms(broyden)= 0.52998E-03
rms(prec ) = 0.60267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
8.3256 5.1374 2.7023 2.5785 1.7531 1.7531 1.5915 1.0344 1.0344 1.1548
1.1548 0.9535 0.9535 0.9831 0.9831 0.7992 0.7992 0.3819 0.5862 0.5862
0.8198 0.8198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.68790783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13428756
PAW double counting = 18935.02049827 -18790.55542381
entropy T*S EENTRO = 0.03794409
eigenvalues EBANDS = -2132.71841070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49074983 eV
energy without entropy = -383.52869392 energy(sigma->0) = -383.50339786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1612944E-03 (-0.5796987E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1476637 magnetization
Broyden mixing:
rms(total) = 0.20422E-03 rms(broyden)= 0.20235E-03
rms(prec ) = 0.24706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
8.4719 5.3923 2.9472 2.5226 1.8682 1.6224 1.6224 1.0240 1.0240 1.2247
1.2247 0.9633 0.9633 0.7985 0.7985 1.0084 1.0084 0.3819 0.5862 0.5862
0.8927 0.8927 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.71084093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13448078
PAW double counting = 18934.70813710 -18790.24313366
entropy T*S EENTRO = 0.03793314
eigenvalues EBANDS = -2132.69575014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49091113 eV
energy without entropy = -383.52884426 energy(sigma->0) = -383.50355550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7476681E-04 (-0.2370004E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1476540 magnetization
Broyden mixing:
rms(total) = 0.32597E-03 rms(broyden)= 0.32523E-03
rms(prec ) = 0.36818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7325
8.5739 5.8564 3.2676 2.5730 2.0130 2.0130 1.5463 1.5463 1.0286 1.0286
1.2014 1.1327 1.1327 0.9705 0.9705 0.7983 0.7983 0.9604 0.9604 0.3819
0.5862 0.5862 0.8265 0.8265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.72464833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13460804
PAW double counting = 18934.44005911 -18789.97510555
entropy T*S EENTRO = 0.03792522
eigenvalues EBANDS = -2132.68208698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49098589 eV
energy without entropy = -383.52891111 energy(sigma->0) = -383.50362763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6234255E-04 (-0.2430629E-06)
number of electron 184.0000007 magnetization
augmentation part 6.1476579 magnetization
Broyden mixing:
rms(total) = 0.10928E-03 rms(broyden)= 0.10808E-03
rms(prec ) = 0.12304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
8.7153 6.1024 3.5872 2.5075 2.3169 1.7312 1.7312 1.2879 1.2879 1.0338
1.0338 1.3521 0.3819 0.9619 0.9619 0.7983 0.7983 0.5862 0.5862 0.9782
0.9782 0.9690 0.9690 0.8574 0.7758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.73636844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13461087
PAW double counting = 18934.45023873 -18789.98529839
entropy T*S EENTRO = 0.03793190
eigenvalues EBANDS = -2132.67042550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49104824 eV
energy without entropy = -383.52898014 energy(sigma->0) = -383.50369220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1471822E-04 (-0.9327871E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1476573 magnetization
Broyden mixing:
rms(total) = 0.90091E-04 rms(broyden)= 0.89944E-04
rms(prec ) = 0.10261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7172
8.6880 6.1987 3.7020 2.5025 2.4109 1.8355 1.8355 1.2809 1.2809 1.0308
1.0308 1.2610 1.0292 1.0292 0.9743 0.9743 0.9729 0.9729 0.7985 0.7985
0.3819 0.5862 0.5862 0.8428 0.8428 0.8006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.74114641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13460436
PAW double counting = 18934.50959475 -18790.04465109
entropy T*S EENTRO = 0.03793242
eigenvalues EBANDS = -2132.66565958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49106295 eV
energy without entropy = -383.52899538 energy(sigma->0) = -383.50370709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1079951E-04 (-0.6202314E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1476602 magnetization
Broyden mixing:
rms(total) = 0.93720E-04 rms(broyden)= 0.93556E-04
rms(prec ) = 0.10285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7563
8.8338 6.5142 4.0773 2.5800 2.5800 1.8099 1.8099 1.6079 1.2790 1.2790
1.3858 1.0388 1.0388 0.3819 0.9536 0.9536 0.7984 0.7984 0.5862 0.5862
1.0820 0.9851 0.9851 0.9386 0.9386 0.7987 0.7987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.74220486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13457585
PAW double counting = 18934.51381232 -18790.04885175
entropy T*S EENTRO = 0.03793003
eigenvalues EBANDS = -2132.66459794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49107375 eV
energy without entropy = -383.52900378 energy(sigma->0) = -383.50371710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1130225E-04 (-0.4220919E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1476636 magnetization
Broyden mixing:
rms(total) = 0.73635E-04 rms(broyden)= 0.73528E-04
rms(prec ) = 0.78294E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
8.8421 6.8790 4.4661 2.8636 2.4658 1.8125 1.8125 1.8118 1.1827 1.1827
1.0291 1.0291 0.3819 1.1633 1.1633 1.1033 1.1033 0.9683 0.9683 0.7983
0.7983 0.9520 0.9520 0.5862 0.5862 0.8316 0.8316 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.74596830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13455848
PAW double counting = 18934.53393289 -18790.06896040
entropy T*S EENTRO = 0.03793260
eigenvalues EBANDS = -2132.66084292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49108506 eV
energy without entropy = -383.52901765 energy(sigma->0) = -383.50372925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3320903E-05 (-0.1674398E-07)
number of electron 184.0000007 magnetization
augmentation part 6.1476636 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.03655700
-Hartree energ DENC = -20336.74724780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13457117
PAW double counting = 18934.51970033 -18790.05473262
entropy T*S EENTRO = 0.03793229
eigenvalues EBANDS = -2132.65957434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49108838 eV
energy without entropy = -383.52902066 energy(sigma->0) = -383.50373247
--------------------------------------------------------------------------------------------------------
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 -57.5804 2 -57.4090 3 -57.9653 4 -57.6745 5 -57.5691
6 -58.0266 7 -93.0678 8 -93.5151 9 -92.9908 10 -92.7254
11 -92.7094 12 -93.1962 13 -93.5873 14 -93.1687 15 -92.7778
16 -92.8939 17 -79.3786 18 -79.6765 19 -80.4114 20 -80.2374
21 -79.4994 22 -79.8731 23 -80.4885 24 -80.3103 25 -71.9010
26 -72.1455 27 -72.1917 28 -71.9410 29 -72.5303 30 -72.2054
31 -41.6979 32 -41.6047 33 -43.4436 34 -41.2065 35 -41.1684
36 -41.2666 37 -41.7626 38 -41.7966 39 -41.7317 40 -44.7366
41 -44.6814 42 -39.6879 43 -39.6825 44 -39.6303 45 -39.7053
46 -39.6620 47 -39.7603 48 -42.8499 49 -42.8692 50 -42.8703
51 -42.9162 52 -41.7968 53 -41.6960 54 -43.5277 55 -41.3814
56 -41.3125 57 -41.4630 58 -41.8171 59 -41.8537 60 -41.7972
61 -44.8061 62 -44.7529 63 -39.9048 64 -39.9149 65 -39.8186
66 -39.7872 67 -39.7802 68 -39.8344 69 -43.1301 70 -43.1168
71 -42.9693 72 -42.9893
E-fermi : -5.1177 XC(G=0): -1.0373 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0596 2.00000
2 -24.9866 2.00000
3 -24.5167 2.00000
4 -24.4404 2.00000
5 -24.1836 2.00000
6 -24.0429 2.00000
7 -23.6713 2.00000
8 -23.5199 2.00000
9 -20.6725 2.00000
10 -20.4479 2.00000
11 -20.3581 2.00000
12 -20.2575 2.00000
13 -19.5581 2.00000
14 -19.4632 2.00000
15 -17.3012 2.00000
16 -17.2229 2.00000
17 -16.8104 2.00000
18 -16.7012 2.00000
19 -16.4091 2.00000
20 -16.2730 2.00000
21 -13.7331 2.00000
22 -13.5727 2.00000
23 -13.3935 2.00000
24 -13.2015 2.00000
25 -12.8313 2.00000
26 -12.7409 2.00000
27 -12.5619 2.00000
28 -12.4896 2.00000
29 -12.2680 2.00000
30 -12.1171 2.00000
31 -11.7454 2.00000
32 -11.5891 2.00000
33 -11.5512 2.00000
34 -11.3686 2.00000
35 -11.2946 2.00000
36 -11.2407 2.00000
37 -10.6222 2.00000
38 -10.4754 2.00000
39 -10.2564 2.00000
40 -10.1600 2.00000
41 -10.0113 2.00000
42 -9.9233 2.00000
43 -9.8546 2.00000
44 -9.7829 2.00000
45 -9.6700 2.00000
46 -9.6336 2.00000
47 -9.5493 2.00000
48 -9.4782 2.00000
49 -9.4306 2.00000
50 -9.3567 2.00000
51 -9.3093 2.00000
52 -9.2204 2.00000
53 -9.1361 2.00000
54 -9.1046 2.00000
55 -9.0501 2.00000
56 -8.9120 2.00000
57 -8.8214 2.00000
58 -8.7008 2.00000
59 -8.6848 2.00000
60 -8.5989 2.00000
61 -8.4595 2.00000
62 -8.4220 2.00000
63 -8.2602 2.00000
64 -8.1536 2.00000
65 -8.1318 2.00000
66 -8.0512 2.00000
67 -7.9461 2.00000
68 -7.8973 2.00000
69 -7.8535 2.00000
70 -7.7849 2.00000
71 -7.5428 2.00000
72 -7.4423 2.00000
73 -7.4317 2.00000
74 -7.3361 2.00000
75 -7.2165 2.00000
76 -7.0832 2.00000
77 -7.0303 2.00000
78 -7.0204 2.00000
79 -6.8866 2.00000
80 -6.8043 2.00000
81 -6.7835 2.00000
82 -6.7113 2.00000
83 -6.7030 2.00000
84 -6.5558 2.00000
85 -6.1308 2.00000
86 -6.0725 2.00000
87 -5.9421 2.00000
88 -5.8381 2.00000
89 -5.6158 2.00241
90 -5.3307 2.06129
91 -5.2918 2.01200
92 -5.2590 1.92429
93 -0.8412 -0.00000
94 -0.7590 -0.00000
95 -0.4236 -0.00000
96 -0.3161 -0.00000
97 -0.1972 -0.00000
98 -0.1186 -0.00000
99 -0.0530 -0.00000
100 -0.0274 -0.00000
101 0.1574 -0.00000
102 0.2276 0.00000
103 0.2814 0.00000
104 0.3537 0.00000
105 0.3858 0.00000
106 0.3995 0.00000
107 0.5004 0.00000
108 0.5139 0.00000
109 0.5511 0.00000
110 0.6118 0.00000
111 0.6408 0.00000
112 0.6539 0.00000
113 0.6798 0.00000
114 0.7071 0.00000
115 0.7568 0.00000
116 0.7688 0.00000
117 0.8041 0.00000
118 0.8152 0.00000
119 0.8318 0.00000
120 0.8533 0.00000
121 0.9069 0.00000
122 0.9181 0.00000
123 0.9280 0.00000
124 1.0509 0.00000
125 1.0553 0.00000
126 1.0747 0.00000
127 1.0926 0.00000
128 1.1154 0.00000
129 1.1560 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.255 -3.074 0.102 0.203 -0.036 0.015 0.032 -0.006
-3.074 1.331 -0.077 -0.160 0.035 -0.008 -0.018 0.004
0.102 -0.077 1.591 0.001 -0.006 0.137 -0.003 0.005
0.203 -0.160 0.001 1.586 0.000 -0.003 0.131 -0.002
-0.036 0.035 -0.006 0.000 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5018.72535 3712.05096 5248.24750 611.16568 -439.98155 1359.34251
Hartree 7015.38461 5843.58623 7477.77713 510.23489 -371.84814 1315.15371
E(xc) -723.81577 -724.02138 -723.84079 0.28010 -0.29142 -0.12915
Local -14025.95241-11545.41042-14692.40215 -1112.88562 790.74620 -2677.13714
n-local -65.26004 -62.99603 -64.44901 0.04316 0.04961 -1.16006
augment 10.96622 10.25780 10.04903 -0.37711 1.44105 -0.00478
Kinetic 2746.12079 2742.14860 2720.97271 -7.92446 19.80203 4.65033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0685055 -11.6214928 -10.8828287 0.5366460 -0.0822286 0.7154165
in kB -1.9704121 -2.0688547 -1.9373579 0.0955336 -0.0146383 0.1273582
external PRESSURE = -1.9922082 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
-----------------------------------------------------------------------------------------------
0.933E+02 -.322E+02 -.105E+03 -.921E+02 0.309E+02 0.102E+03 -.118E+01 0.138E+01 0.332E+01 0.235E-04 -.114E-04 0.426E-04
0.541E+02 0.182E+03 0.250E+02 -.538E+02 -.179E+03 -.246E+02 -.377E+00 -.302E+01 -.365E+00 0.593E-04 -.400E-05 0.846E-05
0.151E+03 0.112E+03 0.242E+02 -.149E+03 -.109E+03 -.239E+02 -.169E+01 -.253E+01 -.307E+00 -.786E-05 0.182E-05 0.127E-04
-.126E+03 -.287E+02 -.103E+03 0.124E+03 0.288E+02 0.101E+03 0.271E+01 -.236E+00 0.260E+01 -.368E-04 0.106E-04 -.226E-04
0.828E+02 -.543E+02 -.923E+02 -.799E+02 0.537E+02 0.911E+02 -.282E+01 0.462E+00 0.118E+01 -.661E-04 0.441E-04 -.368E-04
0.553E+02 -.147E+03 -.631E+02 -.532E+02 0.146E+03 0.618E+02 -.217E+01 0.169E+01 0.127E+01 -.293E-04 -.591E-04 0.457E-04
0.790E+02 0.533E+02 -.353E+01 -.814E+02 -.552E+02 0.187E+01 0.255E+01 0.198E+01 0.178E+01 -.308E-05 -.259E-04 -.104E-03
0.113E+03 0.229E+02 -.211E+02 -.113E+03 -.257E+02 0.227E+02 0.142E+00 0.283E+01 -.162E+01 -.504E-04 0.704E-04 0.626E-04
-.289E+02 -.160E+03 0.248E+02 0.305E+02 0.163E+03 -.260E+02 -.143E+01 -.240E+01 0.123E+01 0.287E-03 -.358E-04 0.540E-04
-.561E+02 0.957E+02 0.754E+02 0.576E+02 -.967E+02 -.762E+02 -.153E+01 0.100E+01 0.836E+00 -.135E-03 0.768E-04 0.568E-04
0.106E+02 0.161E+03 -.752E+02 -.108E+02 -.163E+03 0.765E+02 0.230E+00 0.219E+01 -.131E+01 0.315E-04 0.119E-03 -.768E-04
-.299E+02 -.489E+02 -.490E+02 0.280E+02 0.517E+02 0.494E+02 0.178E+01 -.261E+01 -.502E+00 -.547E-04 0.146E-03 -.515E-04
-.380E+02 -.871E+02 -.566E+02 0.361E+02 0.867E+02 0.592E+02 0.195E+01 0.404E+00 -.262E+01 0.499E-04 -.221E-04 -.143E-04
-.203E+03 0.101E+03 0.492E+02 0.205E+03 -.104E+03 -.509E+02 -.217E+01 0.215E+01 0.156E+01 0.135E-03 0.927E-06 -.496E-04
0.560E+02 0.969E+02 0.872E+02 -.579E+02 -.972E+02 -.887E+02 0.201E+01 0.339E-01 0.128E+01 -.217E-03 0.191E-03 0.328E-04
0.805E+02 0.111E+03 -.956E+02 -.820E+02 -.111E+03 0.977E+02 0.933E+00 -.696E-01 -.291E+01 -.666E-04 0.159E-04 0.636E-04
-.893E+02 -.578E+02 0.262E+03 0.125E+03 0.532E+02 -.273E+03 -.357E+02 0.461E+01 0.110E+02 0.135E-03 -.537E-04 0.337E-04
0.696E+02 -.568E+02 -.998E+02 -.769E+02 0.538E+02 0.117E+03 0.698E+01 0.293E+01 -.170E+02 0.214E-03 -.288E-04 -.186E-04
0.599E+02 -.110E+03 0.243E+03 -.261E+02 0.101E+03 -.242E+03 -.339E+02 0.926E+01 -.961E+00 -.112E-04 -.239E-04 -.317E-04
0.228E+03 -.228E+03 -.554E+02 -.212E+03 0.262E+03 0.478E+02 -.161E+02 -.334E+02 0.754E+01 0.144E-04 0.822E-04 0.793E-04
-.164E+02 0.218E+02 0.286E+03 -.836E+00 -.498E+02 -.304E+03 0.173E+02 0.279E+02 0.178E+02 -.248E-04 0.643E-04 -.786E-04
-.201E+03 0.456E+02 -.818E+02 0.207E+03 -.438E+02 0.961E+02 -.593E+01 -.186E+01 -.142E+02 0.210E-04 0.106E-03 -.946E-04
-.796E+02 -.115E+03 0.250E+03 0.683E+02 0.823E+02 -.255E+03 0.113E+02 0.327E+02 0.544E+01 -.385E-05 -.110E-03 -.114E-03
-.304E+03 -.173E+03 -.247E+02 0.330E+03 0.160E+03 0.303E+00 -.260E+02 0.130E+02 0.244E+02 0.650E-04 -.104E-03 -.729E-04
-.139E+02 0.462E+02 -.836E+01 0.139E+02 -.475E+02 0.908E+01 0.525E-01 0.129E+01 -.734E+00 0.100E-03 0.799E-04 -.320E-04
0.923E+02 0.422E+02 -.201E+03 -.910E+02 -.577E+02 0.205E+03 -.134E+01 0.155E+02 -.358E+01 0.724E-04 0.474E-05 -.102E-03
-.728E+01 -.119E+03 0.657E+02 -.615E+01 0.119E+03 -.708E+02 0.134E+02 0.142E+00 0.509E+01 -.214E-03 -.430E-04 -.203E-04
-.340E+02 0.125E+03 0.659E+00 0.331E+02 -.126E+03 -.238E+00 0.106E+01 0.859E+00 0.198E-01 -.320E-04 0.113E-03 0.335E-04
-.662E+02 0.766E+02 -.209E+03 0.546E+02 -.815E+02 0.214E+03 0.126E+02 0.517E+01 -.413E+01 0.168E-04 0.373E-04 0.132E-04
-.667E+02 0.179E+03 0.997E+02 0.523E+02 -.180E+03 -.106E+03 0.141E+02 0.112E+01 0.613E+01 0.318E-04 0.124E-03 0.802E-04
0.429E+02 0.270E+02 -.721E+02 -.446E+02 -.296E+02 0.764E+02 0.163E+01 0.264E+01 -.424E+01 -.116E-05 0.217E-05 0.153E-04
0.779E+01 -.741E+02 -.420E+02 -.666E+01 0.790E+02 0.437E+02 -.113E+01 -.486E+01 -.174E+01 0.394E-06 -.267E-05 0.125E-04
0.445E+02 -.489E+02 0.767E+02 -.506E+02 0.525E+02 -.807E+02 0.608E+01 -.361E+01 0.390E+01 0.538E-04 -.285E-04 0.232E-04
0.260E+02 0.631E+02 -.496E+02 -.268E+02 -.654E+02 0.544E+02 0.761E+00 0.233E+01 -.480E+01 0.158E-04 -.181E-05 -.214E-06
-.370E+02 0.601E+02 0.333E+02 0.417E+02 -.621E+02 -.353E+02 -.466E+01 0.192E+01 0.197E+01 0.106E-04 -.176E-05 0.811E-05
0.487E+02 0.579E+02 0.412E+02 -.525E+02 -.595E+02 -.445E+02 0.385E+01 0.166E+01 0.330E+01 0.155E-04 -.409E-05 0.313E-05
0.708E+02 0.139E+02 0.471E+02 -.747E+02 -.133E+02 -.508E+02 0.384E+01 -.593E+00 0.369E+01 -.102E-04 0.264E-05 -.105E-04
0.562E+02 0.404E+02 -.473E+02 -.585E+02 -.421E+02 0.518E+02 0.232E+01 0.178E+01 -.449E+01 -.695E-05 -.111E-05 0.221E-04
0.235E+01 0.678E+02 0.275E+02 0.891E+00 -.718E+02 -.292E+02 -.324E+01 0.395E+01 0.175E+01 0.775E-05 -.694E-05 -.261E-05
0.641E+02 -.611E+02 0.920E+02 -.687E+02 0.652E+02 -.975E+02 0.462E+01 -.409E+01 0.555E+01 -.556E-05 -.208E-05 -.990E-05
0.112E+03 0.112E+01 -.442E+02 -.120E+03 -.306E+01 0.475E+02 0.738E+01 0.194E+01 -.327E+01 0.741E-04 0.221E-04 -.154E-04
-.132E+02 -.349E+02 0.480E+02 0.142E+02 0.358E+02 -.509E+02 -.104E+01 -.886E+00 0.284E+01 0.262E-04 -.137E-04 0.328E-04
0.719E+01 -.625E+02 -.272E+02 -.727E+01 0.649E+02 0.291E+02 0.721E-01 -.244E+01 -.190E+01 0.303E-04 -.225E-04 -.430E-05
-.154E+02 0.412E+02 -.821E+01 0.169E+02 -.434E+02 0.980E+01 -.148E+01 0.215E+01 -.158E+01 -.490E-04 0.377E-04 -.169E-04
-.775E+01 0.230E+02 0.555E+02 0.784E+01 -.238E+02 -.585E+02 -.977E-01 0.753E+00 0.298E+01 -.155E-04 0.249E-04 0.398E-04
0.249E+02 0.597E+02 -.114E+01 -.268E+02 -.618E+02 -.128E+00 0.193E+01 0.205E+01 0.127E+01 0.202E-04 0.177E-04 -.632E-05
-.180E+02 0.434E+02 -.311E+02 0.205E+02 -.449E+02 0.324E+02 -.248E+01 0.146E+01 -.123E+01 -.140E-04 0.251E-04 -.308E-04
0.856E+02 -.180E+02 -.249E+02 -.923E+02 0.201E+02 0.237E+02 0.674E+01 -.215E+01 0.124E+01 0.533E-04 -.104E-04 0.210E-05
-.179E+02 -.446E+02 -.780E+02 0.211E+02 0.489E+02 0.827E+02 -.324E+01 -.434E+01 -.470E+01 -.148E-04 -.220E-04 -.447E-04
-.448E+02 -.379E+02 0.670E+02 0.498E+02 0.400E+02 -.719E+02 -.494E+01 -.213E+01 0.483E+01 -.320E-04 -.807E-05 0.427E-05
-.203E+01 -.554E+02 -.592E+02 0.296E+01 0.587E+02 0.656E+02 -.917E+00 -.333E+01 -.631E+01 -.318E-04 -.172E-04 -.167E-04
-.207E+02 -.101E+02 -.855E+02 0.202E+02 0.102E+02 0.908E+02 0.506E+00 -.755E-01 -.524E+01 -.662E-05 0.776E-05 0.198E-07
-.932E+02 0.157E+02 -.680E+01 0.981E+02 -.174E+02 0.591E+01 -.489E+01 0.175E+01 0.903E+00 -.985E-05 0.673E-05 -.668E-05
-.372E+02 -.610E+02 0.754E+02 0.404E+02 0.676E+02 -.783E+02 -.316E+01 -.670E+01 0.301E+01 -.609E-06 0.700E-05 -.159E-04
0.154E+02 -.475E+01 -.809E+02 -.155E+02 0.389E+01 0.862E+02 0.765E-01 0.866E+00 -.530E+01 -.183E-04 0.154E-04 0.319E-05
0.443E+02 0.264E+02 0.540E+01 -.475E+02 -.301E+02 -.768E+01 0.317E+01 0.376E+01 0.229E+01 -.313E-04 0.172E-04 -.143E-04
0.422E+02 -.636E+02 -.885E+01 -.444E+02 0.684E+02 0.792E+01 0.222E+01 -.478E+01 0.930E+00 -.179E-04 -.264E-05 -.476E-05
0.113E+02 -.816E+02 0.141E+02 -.115E+02 0.865E+02 -.162E+02 0.160E+00 -.492E+01 0.215E+01 -.641E-05 -.220E-04 0.107E-04
0.424E+01 -.353E+02 -.734E+02 -.398E+01 0.358E+02 0.787E+02 -.250E+00 -.583E+00 -.532E+01 -.743E-05 -.105E-04 0.207E-04
0.625E+02 -.142E+02 -.740E+00 -.672E+02 0.119E+02 -.339E+00 0.476E+01 0.231E+01 0.107E+01 -.545E-05 -.117E-04 0.759E-05
-.364E+02 -.877E+02 0.871E+02 0.385E+02 0.938E+02 -.922E+02 -.216E+01 -.620E+01 0.507E+01 -.179E-05 -.283E-04 -.126E-04
-.374E+02 -.889E+02 -.723E+02 0.378E+02 0.948E+02 0.782E+02 -.386E+00 -.592E+01 -.581E+01 -.227E-05 -.643E-04 -.391E-04
-.458E+02 0.149E+02 0.511E+02 0.466E+02 -.150E+02 -.540E+02 -.699E+00 0.169E+00 0.298E+01 0.247E-04 0.258E-04 -.111E-04
-.707E+02 0.256E+02 -.191E+02 0.732E+02 -.264E+02 0.209E+02 -.245E+01 0.850E+00 -.170E+01 0.273E-04 0.386E-05 -.474E-06
0.380E+02 0.426E+02 -.632E+00 -.407E+02 -.440E+02 0.164E+01 0.264E+01 0.132E+01 -.100E+01 -.537E-04 0.121E-04 0.883E-05
0.723E+01 0.500E+00 0.517E+02 -.775E+01 0.130E+01 -.542E+02 0.519E+00 -.179E+01 0.248E+01 -.307E-04 0.396E-04 -.150E-04
0.389E+02 -.241E+01 -.268E+02 -.411E+02 0.433E+01 0.270E+02 0.236E+01 -.194E+01 -.199E+00 -.260E-04 0.127E-04 0.249E-05
0.184E+02 0.568E+02 -.246E+02 -.194E+02 -.595E+02 0.249E+02 0.107E+01 0.284E+01 -.360E+00 -.160E-04 -.198E-05 0.663E-05
-.261E+02 -.572E+02 -.562E+02 0.271E+02 0.634E+02 0.579E+02 -.116E+01 -.666E+01 -.179E+01 0.331E-05 0.223E-04 0.844E-05
-.745E+02 0.557E+02 -.465E+02 0.796E+02 -.594E+02 0.481E+02 -.548E+01 0.392E+01 -.166E+01 0.205E-04 -.367E-05 0.256E-05
-.699E+02 0.112E+02 0.647E+02 0.753E+02 -.961E+01 -.696E+02 -.521E+01 -.156E+01 0.481E+01 0.117E-03 0.547E-04 -.908E-04
-.336E+02 0.837E+02 -.325E+02 0.356E+02 -.894E+02 0.368E+02 -.189E+01 0.553E+01 -.430E+01 0.417E-04 -.952E-04 0.100E-03
-----------------------------------------------------------------------------------------------
0.373E+02 -.588E+02 -.342E+02 -.639E-13 0.341E-12 -.426E-13 -.373E+02 0.588E+02 0.342E+02 0.431E-03 0.742E-03 -.337E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16375 10.58002 4.64088 -0.037981 -0.001182 0.015510
7.70846 7.96404 3.93096 -0.040217 -0.029668 -0.007233
3.80102 9.14968 3.17311 -0.009953 0.014567 -0.013028
19.66264 12.75725 7.53846 0.025762 -0.046808 -0.004324
16.76755 11.58513 7.60118 0.056609 -0.062079 0.032250
18.14734 15.49603 7.53909 0.016482 0.002838 -0.002546
7.77382 9.82586 4.02090 0.167063 0.043299 0.115792
4.75231 10.74157 3.43667 0.011990 0.009901 0.011789
10.52072 10.82436 5.17143 0.159735 0.018955 -0.008925
13.18950 9.51593 5.15874 0.002453 0.030537 0.008193
10.96154 8.47766 7.03449 -0.026763 0.051818 -0.026611
18.47375 11.46903 6.84597 -0.090988 0.170580 -0.102727
19.57465 14.48808 6.86360 -0.037155 0.007835 -0.050259
19.39015 8.42129 6.77655 -0.129832 -0.136938 -0.170233
17.42962 6.39856 5.70584 0.132257 -0.253717 -0.228315
17.29294 7.29110 8.63992 -0.591629 -0.278322 -0.852011
8.14883 10.45524 2.53912 0.009442 0.018021 -0.006617
8.98453 10.24338 5.07868 -0.291508 -0.099136 -0.118259
5.47102 11.25593 2.01340 0.000759 0.017818 0.016433
3.69743 11.96071 3.86676 -0.002309 -0.005569 -0.009481
18.35081 11.64096 5.20218 0.062605 0.034987 0.025880
19.08149 9.98056 7.19102 0.021040 -0.073845 0.073584
19.44351 14.26253 5.20708 0.004728 0.021229 0.009273
20.99717 15.32999 7.08067 0.016604 -0.008386 0.007391
11.56805 9.56951 5.79647 -0.008415 -0.006944 -0.014009
10.07160 9.22189 8.31144 -0.013213 -0.001171 -0.005165
13.85526 11.10765 5.23677 -0.021639 -0.012706 0.022921
18.02743 7.36721 7.02962 0.112330 0.233805 0.440346
18.33622 7.68172 9.91494 1.012170 0.335314 0.803806
18.45569 5.12343 5.12127 -0.312064 0.278196 0.082654
5.81324 10.01876 5.52439 0.010107 -0.005553 0.005552
6.39896 11.59966 4.99484 0.006870 0.004158 -0.011884
7.39562 10.88788 2.08696 -0.018900 -0.006849 -0.016199
7.54499 7.49684 4.91326 0.001925 0.019498 0.013292
8.65753 7.57919 3.53022 0.026847 -0.015164 -0.008122
6.90587 7.63283 3.25374 0.004127 -0.010696 0.002483
3.01191 9.28260 2.41649 0.000776 -0.008894 0.006711
3.32523 8.79757 4.10177 0.002837 0.001690 0.003074
4.46892 8.34978 2.82020 0.003679 -0.007584 -0.000052
4.91044 11.72803 1.37723 0.007260 -0.005827 0.002517
2.84323 11.70474 4.24622 -0.003396 0.001879 -0.001264
11.02234 11.23495 3.82964 -0.005694 -0.000190 0.002980
10.48060 11.99775 6.09175 -0.007280 0.002664 0.010412
13.90985 8.46340 5.94194 0.005462 -0.003096 0.006790
13.24203 9.15717 3.71008 -0.010541 -0.000957 -0.015815
10.02566 7.49382 6.42051 -0.013272 -0.025344 0.002791
12.14746 7.79562 7.61936 0.020928 -0.008760 0.019619
9.12186 9.53893 8.12993 -0.014758 -0.005486 -0.000536
10.53234 9.84910 8.96716 0.019780 -0.006218 -0.004056
14.55852 11.40123 4.56391 0.036052 -0.003508 -0.034383
13.99584 11.56940 6.13196 0.012803 0.004869 0.012847
19.54895 12.78228 8.63530 0.020476 0.021886 0.026297
20.68805 12.39440 7.33901 -0.033616 -0.001480 0.009412
18.74641 12.47029 4.85679 -0.039657 -0.047980 0.042223
16.76331 11.41152 8.68822 0.025021 0.003749 -0.023565
16.12558 10.82336 7.13386 -0.041039 -0.005125 0.012339
16.31930 12.57066 7.40857 -0.018748 0.034602 -0.001555
18.12599 16.50347 7.09549 -0.003983 -0.000051 -0.004986
18.21369 15.61149 8.63241 0.007740 -0.004071 0.003416
17.18280 15.01536 7.31841 -0.004122 -0.008560 -0.007374
19.69772 15.00333 4.63344 -0.007815 -0.015912 0.017174
21.01344 16.01508 7.76576 0.005379 0.012228 0.006966
19.72927 8.31761 5.32263 0.032012 0.020961 0.028011
20.56311 8.01294 7.59676 0.029569 -0.013983 0.041349
16.17537 5.77285 6.20731 -0.043741 -0.013204 0.002717
17.19286 7.26244 4.51452 -0.008726 0.004723 0.015115
16.15076 8.25282 8.73964 0.067468 -0.014066 -0.001946
16.78890 5.89048 8.81126 0.074213 0.085263 0.018941
18.51485 8.66087 10.16759 -0.111436 -0.390395 -0.099934
19.15454 7.10454 10.15008 -0.391606 0.237796 -0.122517
19.19394 5.34514 4.46280 0.114539 0.027415 -0.098581
18.73027 4.35961 5.72848 0.044098 -0.127654 0.093663
-----------------------------------------------------------------------------------
total drift: -0.050908 -0.016396 0.017483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4910883764 eV
energy without entropy= -383.5290206621 energy(sigma->0) = -383.50373247
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.958 0.331 1.955
8 0.672 0.958 0.317 1.947
9 0.677 0.963 0.269 1.909
10 0.678 0.984 0.239 1.901
11 0.679 0.982 0.235 1.896
12 0.666 0.960 0.335 1.961
13 0.672 0.958 0.317 1.948
14 0.673 0.965 0.274 1.912
15 0.678 0.981 0.236 1.895
16 0.680 0.985 0.241 1.906
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.952 0.010 4.204
20 1.245 2.943 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.979 0.005 4.218
23 1.242 2.952 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.236 0.014 3.214
28 0.974 2.193 0.006 3.173
29 0.962 2.238 0.013 3.214
30 0.964 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
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 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.158 0.004 0.000 0.162
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
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): 700.172
User time (sec): 629.120
System time (sec): 71.052
Elapsed time (sec): 700.729
Maximum memory used (kb): 1306160.
Average memory used (kb): N/A
Minor page faults: 308372
Major page faults: 0
Voluntary context switches: 12421