iterations/neb0_image08_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 11:37:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.226 0.524 0.346- 31 1.10 32 1.10 8 1.83 7 1.85
2 0.280 0.394 0.300- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.150 0.453 0.248- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.658 0.649 0.467- 53 1.09 52 1.10 13 1.92 12 1.96
5 0.573 0.581 0.540- 55 1.08 57 1.10 56 1.17 12 1.92
6 0.585 0.775 0.464- 59 1.10 60 1.10 58 1.11 13 1.93
7 0.279 0.487 0.305- 18 1.65 17 1.66 1 1.85 2 1.86
8 0.181 0.534 0.266- 20 1.66 19 1.68 1 1.83 3 1.87
9 0.364 0.533 0.380- 43 1.48 42 1.50 18 1.65 25 1.76
10 0.441 0.467 0.332- 44 1.51 45 1.62 25 1.79 27 1.88
11 0.384 0.414 0.503- 46 1.46 47 1.48 26 1.72 25 1.77
12 0.614 0.579 0.441- 22 1.66 21 1.70 5 1.92 4 1.96
13 0.638 0.733 0.418- 24 1.66 23 1.67 4 1.92 6 1.93
14 0.628 0.423 0.415- 64 1.47 63 1.50 22 1.63 28 1.77
15 0.558 0.325 0.346- 66 1.49 65 1.50 30 1.74 28 1.76
16 0.555 0.368 0.541- 67 1.49 68 1.51 29 1.72 28 1.78
17 0.294 0.516 0.206- 33 0.98 7 1.66
18 0.310 0.514 0.387- 9 1.65 7 1.65
19 0.206 0.561 0.174- 40 0.97 8 1.68
20 0.145 0.594 0.296- 41 0.97 8 1.66
21 0.581 0.594 0.351- 54 0.98 12 1.70
22 0.633 0.501 0.441- 14 1.63 12 1.66
23 0.630 0.720 0.310- 61 0.97 13 1.67
24 0.679 0.789 0.427- 62 0.97 13 1.66
25 0.394 0.460 0.404- 9 1.76 11 1.77 10 1.79
26 0.359 0.457 0.589- 48 1.02 49 1.02 11 1.72
27 0.432 0.554 0.288- 50 1.06 51 1.14 10 1.88
28 0.578 0.376 0.432- 15 1.76 14 1.77 16 1.78
29 0.591 0.386 0.626- 70 1.00 69 1.00 16 1.72
30 0.592 0.261 0.305- 72 1.02 71 1.03 15 1.74
31 0.216 0.496 0.406- 1 1.10
32 0.237 0.574 0.370- 1 1.10
33 0.270 0.541 0.176- 17 0.98
34 0.275 0.370 0.366- 2 1.10
35 0.312 0.375 0.273- 2 1.10
36 0.254 0.376 0.255- 2 1.10
37 0.124 0.460 0.198- 3 1.10
38 0.135 0.437 0.311- 3 1.10
39 0.172 0.413 0.225- 3 1.10
40 0.187 0.583 0.129- 19 0.97
41 0.117 0.579 0.322- 20 0.97
42 0.369 0.553 0.284- 9 1.50
43 0.375 0.589 0.440- 9 1.48
44 0.483 0.463 0.388- 10 1.51
45 0.445 0.406 0.261- 10 1.62
46 0.353 0.361 0.481- 11 1.46
47 0.425 0.387 0.542- 11 1.48
48 0.327 0.474 0.583- 26 1.02
49 0.375 0.486 0.635- 26 1.02
50 0.460 0.579 0.314- 27 1.06
51 0.403 0.589 0.292- 27 1.14
52 0.652 0.652 0.539- 4 1.10
53 0.695 0.650 0.469- 4 1.09
54 0.592 0.623 0.302- 21 0.98
55 0.585 0.610 0.595- 5 1.08
56 0.568 0.527 0.570- 5 1.17
57 0.541 0.592 0.511- 5 1.10
58 0.583 0.825 0.434- 6 1.11
59 0.585 0.783 0.536- 6 1.10
60 0.553 0.751 0.448- 6 1.10
61 0.632 0.756 0.267- 23 0.97
62 0.680 0.815 0.482- 24 0.97
63 0.634 0.416 0.316- 14 1.50
64 0.665 0.395 0.467- 14 1.47
65 0.516 0.291 0.377- 15 1.50
66 0.549 0.367 0.265- 15 1.49
67 0.518 0.418 0.557- 16 1.49
68 0.536 0.299 0.550- 16 1.51
69 0.595 0.434 0.643- 29 1.00
70 0.619 0.359 0.641- 29 1.00
71 0.616 0.272 0.259- 30 1.03
72 0.601 0.221 0.344- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.226234810 0.524464170 0.346284680
0.280278190 0.393610030 0.299819890
0.150175580 0.453402870 0.248156200
0.658094510 0.648935980 0.466537280
0.573232720 0.580516430 0.539757260
0.585329070 0.774619510 0.463654530
0.278679680 0.486746280 0.304782760
0.180684420 0.533715560 0.266398010
0.363714730 0.532768520 0.379534230
0.441328750 0.466655170 0.331978080
0.383871320 0.414301970 0.503252180
0.614104810 0.579211080 0.441454300
0.638494240 0.732761210 0.418290860
0.627714830 0.422703340 0.414908070
0.558044690 0.325204220 0.345557700
0.554735290 0.368415750 0.540923840
0.293536080 0.516380250 0.206128810
0.310429170 0.514093910 0.387209300
0.205929380 0.561365080 0.173657020
0.145273630 0.593804230 0.295815910
0.581376280 0.594112350 0.351024070
0.633183290 0.501334890 0.441038660
0.629829000 0.719541750 0.309793390
0.678863250 0.789090680 0.427344210
0.393912290 0.459572560 0.404022500
0.358688690 0.456808580 0.589371860
0.432237000 0.553714710 0.287888880
0.578216370 0.376312760 0.432148120
0.591240070 0.385752050 0.626332840
0.591741150 0.261221510 0.305088540
0.216490420 0.495984950 0.405977020
0.236931950 0.574259400 0.369967790
0.269665300 0.540583020 0.175702880
0.274983950 0.370461650 0.365525890
0.312135300 0.374837830 0.273204130
0.253786560 0.376288420 0.254537980
0.123663310 0.459648180 0.198339070
0.134771900 0.436701520 0.311094920
0.172367250 0.412969670 0.225426820
0.187170390 0.582739050 0.129399510
0.117456770 0.579140260 0.321915340
0.369449530 0.552664140 0.283910930
0.374506590 0.589008540 0.439652470
0.482893680 0.463116060 0.387976980
0.444976880 0.405722130 0.261067120
0.353044250 0.360504050 0.480504520
0.425492100 0.387165140 0.542095460
0.326746580 0.473788680 0.583263930
0.374717120 0.486336640 0.634743480
0.460207090 0.579155160 0.314012020
0.402721670 0.589391470 0.291820720
0.651821980 0.652366800 0.538978720
0.694540450 0.649998740 0.468761840
0.592225230 0.622685660 0.302250470
0.585067310 0.610401180 0.594735900
0.568415360 0.527290940 0.570126100
0.540589100 0.592059040 0.510664770
0.582872830 0.825116490 0.433862850
0.584966100 0.782954540 0.536058080
0.552975970 0.751325680 0.447507160
0.632177580 0.755534120 0.266779750
0.679827690 0.814556830 0.482007410
0.634283160 0.415581970 0.316310930
0.664593620 0.394771920 0.467216710
0.516367330 0.291436580 0.376903570
0.549050640 0.366744320 0.264877400
0.518319210 0.417737530 0.556930840
0.536185990 0.298710180 0.549754150
0.594605320 0.434106830 0.643176280
0.618554700 0.359284950 0.641424800
0.616182210 0.271888650 0.259487360
0.600704260 0.221146610 0.343699900
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)
0.22623481 0.52446417 0.34628468
0.28027819 0.39361003 0.29981989
0.15017558 0.45340287 0.24815620
0.65809451 0.64893598 0.46653728
0.57323272 0.58051643 0.53975726
0.58532907 0.77461951 0.46365453
0.27867968 0.48674628 0.30478276
0.18068442 0.53371556 0.26639801
0.36371473 0.53276852 0.37953423
0.44132875 0.46665517 0.33197808
0.38387132 0.41430197 0.50325218
0.61410481 0.57921108 0.44145430
0.63849424 0.73276121 0.41829086
0.62771483 0.42270334 0.41490807
0.55804469 0.32520422 0.34555770
0.55473529 0.36841575 0.54092384
0.29353608 0.51638025 0.20612881
0.31042917 0.51409391 0.38720930
0.20592938 0.56136508 0.17365702
0.14527363 0.59380423 0.29581591
0.58137628 0.59411235 0.35102407
0.63318329 0.50133489 0.44103866
0.62982900 0.71954175 0.30979339
0.67886325 0.78909068 0.42734421
0.39391229 0.45957256 0.40402250
0.35868869 0.45680858 0.58937186
0.43223700 0.55371471 0.28788888
0.57821637 0.37631276 0.43214812
0.59124007 0.38575205 0.62633284
0.59174115 0.26122151 0.30508854
0.21649042 0.49598495 0.40597702
0.23693195 0.57425940 0.36996779
0.26966530 0.54058302 0.17570288
0.27498395 0.37046165 0.36552589
0.31213530 0.37483783 0.27320413
0.25378656 0.37628842 0.25453798
0.12366331 0.45964818 0.19833907
0.13477190 0.43670152 0.31109492
0.17236725 0.41296967 0.22542682
0.18717039 0.58273905 0.12939951
0.11745677 0.57914026 0.32191534
0.36944953 0.55266414 0.28391093
0.37450659 0.58900854 0.43965247
0.48289368 0.46311606 0.38797698
0.44497688 0.40572213 0.26106712
0.35304425 0.36050405 0.48050452
0.42549210 0.38716514 0.54209546
0.32674658 0.47378868 0.58326393
0.37471712 0.48633664 0.63474348
0.46020709 0.57915516 0.31401202
0.40272167 0.58939147 0.29182072
0.65182198 0.65236680 0.53897872
0.69454045 0.64999874 0.46876184
0.59222523 0.62268566 0.30225047
0.58506731 0.61040118 0.59473590
0.56841536 0.52729094 0.57012610
0.54058910 0.59205904 0.51066477
0.58287283 0.82511649 0.43386285
0.58496610 0.78295454 0.53605808
0.55297597 0.75132568 0.44750716
0.63217758 0.75553412 0.26677975
0.67982769 0.81455683 0.48200741
0.63428316 0.41558197 0.31631093
0.66459362 0.39477192 0.46721671
0.51636733 0.29143658 0.37690357
0.54905064 0.36674432 0.26487740
0.51831921 0.41773753 0.55693084
0.53618599 0.29871018 0.54975415
0.59460532 0.43410683 0.64317628
0.61855470 0.35928495 0.64142480
0.61618221 0.27188865 0.25948736
0.60070426 0.22114661 0.34369990
position of ions in cartesian coordinates (Angst):
6.78704430 10.48928340 5.19427020
8.40834570 7.87220060 4.49729835
4.50526740 9.06805740 3.72234300
19.74283530 12.97871960 6.99805920
17.19698160 11.61032860 8.09635890
17.55987210 15.49239020 6.95481795
8.36039040 9.73492560 4.57174140
5.42053260 10.67431120 3.99597015
10.91144190 10.65537040 5.69301345
13.23986250 9.33310340 4.97967120
11.51613960 8.28603940 7.54878270
18.42314430 11.58422160 6.62181450
19.15482720 14.65522420 6.27436290
18.83144490 8.45406680 6.22362105
16.74134070 6.50408440 5.18336550
16.64205870 7.36831500 8.11385760
8.80608240 10.32760500 3.09193215
9.31287510 10.28187820 5.80813950
6.17788140 11.22730160 2.60485530
4.35820890 11.87608460 4.43723865
17.44128840 11.88224700 5.26536105
18.99549870 10.02669780 6.61557990
18.89487000 14.39083500 4.64690085
20.36589750 15.78181360 6.41016315
11.81736870 9.19145120 6.06033750
10.76066070 9.13617160 8.84057790
12.96711000 11.07429420 4.31833320
17.34649110 7.52625520 6.48222180
17.73720210 7.71504100 9.39499260
17.75223450 5.22443020 4.57632810
6.49471260 9.91969900 6.08965530
7.10795850 11.48518800 5.54951685
8.08995900 10.81166040 2.63554320
8.24951850 7.40923300 5.48288835
9.36405900 7.49675660 4.09806195
7.61359680 7.52576840 3.81806970
3.70989930 9.19296360 2.97508605
4.04315700 8.73403040 4.66642380
5.17101750 8.25939340 3.38140230
5.61511170 11.65478100 1.94099265
3.52370310 11.58280520 4.82873010
11.08348590 11.05328280 4.25866395
11.23519770 11.78017080 6.59478705
14.48681040 9.26232120 5.81965470
13.34930640 8.11444260 3.91600680
10.59132750 7.21008100 7.20756780
12.76476300 7.74330280 8.13143190
9.80239740 9.47577360 8.74895895
11.24151360 9.72673280 9.52115220
13.80621270 11.58310320 4.71018030
12.08165010 11.78782940 4.37731080
19.55465940 13.04733600 8.08468080
20.83621350 12.99997480 7.03142760
17.76675690 12.45371320 4.53375705
17.55201930 12.20802360 8.92103850
17.05246080 10.54581880 8.55189150
16.21767300 11.84118080 7.65997155
17.48618490 16.50232980 6.50794275
17.54898300 15.65909080 8.04087120
16.58927910 15.02651360 6.71260740
18.96532740 15.11068240 4.00169625
20.39483070 16.29113660 7.23011115
19.02849480 8.31163940 4.74466395
19.93780860 7.89543840 7.00825065
15.49101990 5.82873160 5.65355355
16.47151920 7.33488640 3.97316100
15.54957630 8.35475060 8.35396260
16.08557970 5.97420360 8.24631225
17.83815960 8.68213660 9.64764420
18.55664100 7.18569900 9.62137200
18.48546630 5.43777300 3.89231040
18.02112780 4.42293220 5.15549850
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2385
Maximum index for augmentation-charges 1422 (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) : 0.1440369E+04 (-0.4414847E+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 = 15101.36107930
-Hartree energ DENC = -20633.17333860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.53027264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05141450
eigenvalues EBANDS = -1097.14741732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1440.36913370 eV
energy without entropy = 1440.42054820 energy(sigma->0) = 1440.38627187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1206365E+04 (-0.1129227E+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 = 15101.36107930
-Hartree energ DENC = -20633.17333860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.53027264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01478637
eigenvalues EBANDS = -2303.57813284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.00461905 eV
energy without entropy = 233.98983268 energy(sigma->0) = 233.99969026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5976710E+03 (-0.5937754E+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 = 15101.36107930
-Hartree energ DENC = -20633.17333860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.53027264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01298281
eigenvalues EBANDS = -2901.24737314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.66642481 eV
energy without entropy = -363.67940761 energy(sigma->0) = -363.67075241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6498714E+02 (-0.6469212E+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 = 15101.36107930
-Hartree energ DENC = -20633.17333860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.53027264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01557734
eigenvalues EBANDS = -2966.23710785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.65356499 eV
energy without entropy = -428.66914233 energy(sigma->0) = -428.65875744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1450336E+01 (-0.1447753E+01)
number of electron 183.9999999 magnetization
augmentation part 8.2490587 magnetization
Broyden mixing:
rms(total) = 0.42098E+01 rms(broyden)= 0.42073E+01
rms(prec ) = 0.43705E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -20633.17333860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.53027264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01529774
eigenvalues EBANDS = -2967.68716402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.10390076 eV
energy without entropy = -430.11919850 energy(sigma->0) = -430.10900001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4512609E+02 (-0.1502733E+02)
number of electron 184.0000002 magnetization
augmentation part 6.3137162 magnetization
Broyden mixing:
rms(total) = 0.20535E+01 rms(broyden)= 0.20526E+01
rms(prec ) = 0.20908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
1.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21057.56060834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.57383862
PAW double counting = 9969.60040088 -9823.96750780
entropy T*S EENTRO = 0.02020702
eigenvalues EBANDS = -2518.24692976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.97781447 eV
energy without entropy = -384.99802150 energy(sigma->0) = -384.98455015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3316991E+01 (-0.1170727E+01)
number of electron 184.0000001 magnetization
augmentation part 6.0487991 magnetization
Broyden mixing:
rms(total) = 0.10303E+01 rms(broyden)= 0.10300E+01
rms(prec ) = 0.10556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21191.08471121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.20464884
PAW double counting = 14587.00466186 -14441.96152762
entropy T*S EENTRO = 0.03576636
eigenvalues EBANDS = -2388.46244647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.66082334 eV
energy without entropy = -381.69658970 energy(sigma->0) = -381.67274546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1440431E+01 (-0.1907039E+00)
number of electron 184.0000002 magnetization
augmentation part 6.1343328 magnetization
Broyden mixing:
rms(total) = 0.41440E+00 rms(broyden)= 0.41436E+00
rms(prec ) = 0.43288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4814
2.2849 1.0797 1.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21267.05132796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.23969746
PAW double counting = 16739.72996206 -16594.89035938
entropy T*S EENTRO = 0.03119147
eigenvalues EBANDS = -2314.88234046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.22039192 eV
energy without entropy = -380.25158340 energy(sigma->0) = -380.23078908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5526725E+00 (-0.5699611E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1013374 magnetization
Broyden mixing:
rms(total) = 0.91027E-01 rms(broyden)= 0.90968E-01
rms(prec ) = 0.11059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
2.2737 1.0462 1.0462 1.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21351.68993796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.41265831
PAW double counting = 18310.28216286 -18165.72372507
entropy T*S EENTRO = 0.03688649
eigenvalues EBANDS = -2233.58854893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66771941 eV
energy without entropy = -379.70460590 energy(sigma->0) = -379.68001491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6029094E-01 (-0.9305102E-02)
number of electron 184.0000002 magnetization
augmentation part 6.0920553 magnetization
Broyden mixing:
rms(total) = 0.62277E-01 rms(broyden)= 0.62260E-01
rms(prec ) = 0.78474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
0.8936 1.0995 1.0995 2.0373 2.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21375.26823649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.95363254
PAW double counting = 18349.17886161 -18204.55554174
entropy T*S EENTRO = 0.04034725
eigenvalues EBANDS = -2210.55927653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.60742847 eV
energy without entropy = -379.64777572 energy(sigma->0) = -379.62087755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2943139E-01 (-0.1891099E-02)
number of electron 184.0000002 magnetization
augmentation part 6.0934652 magnetization
Broyden mixing:
rms(total) = 0.50085E-01 rms(broyden)= 0.50013E-01
rms(prec ) = 0.64078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
2.0857 2.0142 1.1281 1.1281 0.9124 0.6729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21395.24762984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.28255156
PAW double counting = 18333.98845140 -18189.28943992
entropy T*S EENTRO = 0.03496430
eigenvalues EBANDS = -2190.94967947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.57799708 eV
energy without entropy = -379.61296138 energy(sigma->0) = -379.58965184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5767090E-02 (-0.1387160E-02)
number of electron 184.0000002 magnetization
augmentation part 6.0933244 magnetization
Broyden mixing:
rms(total) = 0.32532E-01 rms(broyden)= 0.32426E-01
rms(prec ) = 0.46017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
2.4879 2.4879 1.1001 1.1001 0.9910 0.9910 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21403.43269556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41896234
PAW double counting = 18337.06645629 -18192.35601933
entropy T*S EENTRO = 0.03719468
eigenvalues EBANDS = -2182.90891329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.57222999 eV
energy without entropy = -379.60942466 energy(sigma->0) = -379.58462821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9603383E-02 (-0.1028741E-02)
number of electron 184.0000002 magnetization
augmentation part 6.0912199 magnetization
Broyden mixing:
rms(total) = 0.21429E-01 rms(broyden)= 0.21424E-01
rms(prec ) = 0.31667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
2.8641 2.5686 1.1237 1.1237 1.0300 0.9770 0.9770 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21421.32744008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70302712
PAW double counting = 18328.86995371 -18184.12376280
entropy T*S EENTRO = 0.03458452
eigenvalues EBANDS = -2165.32177397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.56262660 eV
energy without entropy = -379.59721113 energy(sigma->0) = -379.57415478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4282116E-02 (-0.1341766E-02)
number of electron 184.0000002 magnetization
augmentation part 6.0884059 magnetization
Broyden mixing:
rms(total) = 0.31506E-01 rms(broyden)= 0.31419E-01
rms(prec ) = 0.37784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
3.1413 2.5543 1.2743 1.2743 1.0391 1.0391 0.8949 0.5681 0.5681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21433.80927010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84773956
PAW double counting = 18310.61670639 -18165.85721783
entropy T*S EENTRO = 0.02806143
eigenvalues EBANDS = -2152.99571306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.56690872 eV
energy without entropy = -379.59497015 energy(sigma->0) = -379.57626253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7982194E-02 (-0.7924840E-03)
number of electron 184.0000002 magnetization
augmentation part 6.0883978 magnetization
Broyden mixing:
rms(total) = 0.12509E-01 rms(broyden)= 0.12408E-01
rms(prec ) = 0.17192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
3.6636 2.6477 2.1483 0.9539 0.9539 1.0977 1.0977 1.0449 0.6253 0.5630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21444.10591670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92363786
PAW double counting = 18296.19151602 -18151.42445765
entropy T*S EENTRO = 0.02767822
eigenvalues EBANDS = -2142.79013356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.57489091 eV
energy without entropy = -379.60256914 energy(sigma->0) = -379.58411699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1005782E-01 (-0.5745642E-03)
number of electron 184.0000002 magnetization
augmentation part 6.0874642 magnetization
Broyden mixing:
rms(total) = 0.10864E-01 rms(broyden)= 0.10858E-01
rms(prec ) = 0.13275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
4.5324 2.5446 2.3154 1.0156 1.0156 1.1371 0.9896 0.9896 0.8572 0.6871
0.5480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21453.12487218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98986922
PAW double counting = 18290.19985926 -18145.43244129
entropy T*S EENTRO = 0.02647494
eigenvalues EBANDS = -2133.84662357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.58494873 eV
energy without entropy = -379.61142367 energy(sigma->0) = -379.59377371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4762708E-02 (-0.1722755E-03)
number of electron 184.0000002 magnetization
augmentation part 6.0884194 magnetization
Broyden mixing:
rms(total) = 0.87382E-02 rms(broyden)= 0.87352E-02
rms(prec ) = 0.10383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
4.6383 2.6470 2.3221 1.1298 1.1298 1.0261 1.0261 0.9779 0.8108 0.8108
0.5674 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21456.19460407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00395213
PAW double counting = 18288.71685260 -18143.94663555
entropy T*S EENTRO = 0.02620276
eigenvalues EBANDS = -2130.79826419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.58971144 eV
energy without entropy = -379.61591420 energy(sigma->0) = -379.59844569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4733688E-02 (-0.3701207E-04)
number of electron 184.0000002 magnetization
augmentation part 6.0882118 magnetization
Broyden mixing:
rms(total) = 0.53108E-02 rms(broyden)= 0.53086E-02
rms(prec ) = 0.68479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
5.6155 2.6645 2.4006 1.2840 1.2080 1.2080 1.0217 1.0217 0.9460 0.9460
0.7653 0.6592 0.5575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21457.36139099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00362801
PAW double counting = 18291.70202842 -18146.93233096
entropy T*S EENTRO = 0.02609264
eigenvalues EBANDS = -2129.63525714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.59444513 eV
energy without entropy = -379.62053776 energy(sigma->0) = -379.60314267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6412558E-02 (-0.2938387E-04)
number of electron 184.0000002 magnetization
augmentation part 6.0879983 magnetization
Broyden mixing:
rms(total) = 0.27347E-02 rms(broyden)= 0.27294E-02
rms(prec ) = 0.38708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
6.2409 2.8304 2.2652 2.2652 1.1392 1.1392 1.0790 1.0790 1.0407 0.9161
0.9161 0.7066 0.7066 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21459.61804640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00831701
PAW double counting = 18295.69591960 -18150.92454308
entropy T*S EENTRO = 0.02579836
eigenvalues EBANDS = -2127.39108806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.60085768 eV
energy without entropy = -379.62665604 energy(sigma->0) = -379.60945714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6943960E-02 (-0.4757633E-04)
number of electron 184.0000002 magnetization
augmentation part 6.0877909 magnetization
Broyden mixing:
rms(total) = 0.16874E-02 rms(broyden)= 0.16833E-02
rms(prec ) = 0.23127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7264
7.1832 3.5596 2.2992 2.2992 1.0733 1.0733 0.9351 0.9351 1.1586 1.1586
1.1917 1.0498 0.7653 0.6561 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21460.98195406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00210042
PAW double counting = 18298.00202579 -18153.22955370
entropy T*S EENTRO = 0.02562837
eigenvalues EBANDS = -2126.02883336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.60780164 eV
energy without entropy = -379.63343001 energy(sigma->0) = -379.61634443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3698660E-02 (-0.2314203E-04)
number of electron 184.0000002 magnetization
augmentation part 6.0876407 magnetization
Broyden mixing:
rms(total) = 0.10409E-02 rms(broyden)= 0.10403E-02
rms(prec ) = 0.13642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
7.3745 3.9301 2.3588 2.3588 1.2206 1.2206 0.9219 0.9219 1.1848 1.1848
1.1626 0.9870 0.9870 0.5566 0.6750 0.7392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21461.59874791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99676745
PAW double counting = 18299.21332954 -18154.44147049
entropy T*S EENTRO = 0.02564163
eigenvalues EBANDS = -2125.40980542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61150030 eV
energy without entropy = -379.63714193 energy(sigma->0) = -379.62004751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1399322E-02 (-0.5161829E-05)
number of electron 184.0000002 magnetization
augmentation part 6.0876948 magnetization
Broyden mixing:
rms(total) = 0.83553E-03 rms(broyden)= 0.83505E-03
rms(prec ) = 0.10546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8093
8.0638 4.2034 2.4607 2.4607 1.6831 1.6831 1.1239 1.1239 0.9181 0.9181
1.0930 1.0930 1.0451 0.5570 0.6599 0.8714 0.8000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21461.69098967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99389061
PAW double counting = 18299.28353123 -18154.51163391
entropy T*S EENTRO = 0.02562623
eigenvalues EBANDS = -2125.31610901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61289963 eV
energy without entropy = -379.63852585 energy(sigma->0) = -379.62144170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9912470E-03 (-0.4528511E-05)
number of electron 184.0000002 magnetization
augmentation part 6.0878247 magnetization
Broyden mixing:
rms(total) = 0.59618E-03 rms(broyden)= 0.59546E-03
rms(prec ) = 0.70389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8191
8.2718 4.6907 2.5871 2.5871 2.0763 1.1828 1.1828 0.9273 0.9273 1.1893
1.1421 1.1421 0.9243 0.9243 1.0088 0.5570 0.7621 0.6616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21461.81601164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99209508
PAW double counting = 18298.61450209 -18153.84231617
entropy T*S EENTRO = 0.02566475
eigenvalues EBANDS = -2125.19060987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61389087 eV
energy without entropy = -379.63955563 energy(sigma->0) = -379.62244579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3627199E-03 (-0.1201044E-05)
number of electron 184.0000002 magnetization
augmentation part 6.0877784 magnetization
Broyden mixing:
rms(total) = 0.33253E-03 rms(broyden)= 0.33240E-03
rms(prec ) = 0.41435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8281
8.3672 5.0033 2.6688 2.6688 1.9726 1.3138 1.3138 1.3659 1.1861 1.1861
1.0392 1.0392 0.9387 0.9387 0.5570 0.6608 0.8656 0.8656 0.7832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21461.84231235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99212566
PAW double counting = 18298.43754241 -18153.66554075
entropy T*S EENTRO = 0.02565149
eigenvalues EBANDS = -2125.16450495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61425359 eV
energy without entropy = -379.63990508 energy(sigma->0) = -379.62280409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1913043E-03 (-0.9702601E-06)
number of electron 184.0000002 magnetization
augmentation part 6.0876977 magnetization
Broyden mixing:
rms(total) = 0.36351E-03 rms(broyden)= 0.36330E-03
rms(prec ) = 0.40833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8346
8.3658 5.5549 2.9579 2.6104 2.0173 1.7513 1.1235 1.1235 1.0085 1.0085
1.2094 1.2094 0.9050 0.9050 0.5570 1.0167 1.0167 0.6598 0.8962 0.7961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21461.85885595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99220233
PAW double counting = 18298.55358344 -18153.78163176
entropy T*S EENTRO = 0.02565625
eigenvalues EBANDS = -2125.14818409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61444490 eV
energy without entropy = -379.64010115 energy(sigma->0) = -379.62299698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9929516E-04 (-0.2981338E-06)
number of electron 184.0000002 magnetization
augmentation part 6.0876878 magnetization
Broyden mixing:
rms(total) = 0.28610E-03 rms(broyden)= 0.28605E-03
rms(prec ) = 0.31906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
8.5729 5.6909 3.3347 2.6080 2.1394 1.9584 1.2268 1.2268 1.0801 1.0801
1.2434 1.2434 0.9213 0.9213 0.5570 1.0261 1.0261 0.6608 0.9186 0.9186
0.7764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21461.86594177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99211215
PAW double counting = 18298.60240416 -18153.83046582
entropy T*S EENTRO = 0.02566230
eigenvalues EBANDS = -2125.14110011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61454419 eV
energy without entropy = -379.64020649 energy(sigma->0) = -379.62309829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6605719E-04 (-0.4148086E-06)
number of electron 184.0000002 magnetization
augmentation part 6.0877274 magnetization
Broyden mixing:
rms(total) = 0.14495E-03 rms(broyden)= 0.14475E-03
rms(prec ) = 0.16644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8729
8.6298 6.0100 3.6171 2.5836 2.3014 1.7944 1.5305 1.5305 1.1385 1.1385
1.1397 1.1397 0.9236 0.9236 1.0384 1.0384 0.5570 0.6606 0.9907 0.7750
0.8712 0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21461.87790422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99193477
PAW double counting = 18298.53200096 -18153.76002119
entropy T*S EENTRO = 0.02566054
eigenvalues EBANDS = -2125.12906601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61461025 eV
energy without entropy = -379.64027079 energy(sigma->0) = -379.62316376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2908824E-04 (-0.1535112E-06)
number of electron 184.0000002 magnetization
augmentation part 6.0877211 magnetization
Broyden mixing:
rms(total) = 0.94959E-04 rms(broyden)= 0.94824E-04
rms(prec ) = 0.10896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8780
8.7401 6.2476 3.6843 2.4885 2.3416 2.3416 1.1740 1.1740 1.3992 1.3417
1.3417 1.1131 1.1131 0.9258 0.9258 1.0692 1.0692 0.5570 0.6605 0.9085
0.9085 0.8814 0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21461.88635995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99209470
PAW double counting = 18298.52765078 -18153.75568945
entropy T*S EENTRO = 0.02565523
eigenvalues EBANDS = -2125.12077554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61463934 eV
energy without entropy = -379.64029457 energy(sigma->0) = -379.62319108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1542164E-04 (-0.8839863E-07)
number of electron 184.0000002 magnetization
augmentation part 6.0877047 magnetization
Broyden mixing:
rms(total) = 0.97960E-04 rms(broyden)= 0.97874E-04
rms(prec ) = 0.10871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
8.8122 6.4881 3.9964 2.6227 2.6227 2.1976 1.6762 1.1137 1.1137 1.1931
1.1931 1.3072 1.3072 0.9268 0.9268 1.0674 1.0674 0.5570 0.6606 0.9865
0.9865 0.8857 0.8857 0.7754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21461.88735750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99209241
PAW double counting = 18298.49732393 -18153.72536278
entropy T*S EENTRO = 0.02565162
eigenvalues EBANDS = -2125.11978734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61465476 eV
energy without entropy = -379.64030638 energy(sigma->0) = -379.62320530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1085422E-04 (-0.4295766E-07)
number of electron 184.0000002 magnetization
augmentation part 6.0877093 magnetization
Broyden mixing:
rms(total) = 0.49503E-04 rms(broyden)= 0.49489E-04
rms(prec ) = 0.57001E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9050
8.8754 6.8125 4.4024 2.8786 2.4766 2.2490 1.1626 1.1626 1.4676 1.3592
1.3592 1.2010 1.2010 1.2312 1.2312 0.9260 0.9260 0.5570 1.0344 1.0344
0.6605 0.9292 0.7813 0.8527 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21461.89093162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99205574
PAW double counting = 18298.44374847 -18153.67176083
entropy T*S EENTRO = 0.02565162
eigenvalues EBANDS = -2125.11621388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61466561 eV
energy without entropy = -379.64031724 energy(sigma->0) = -379.62321616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5984799E-05 (-0.3726262E-07)
number of electron 184.0000002 magnetization
augmentation part 6.0877093 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15101.36107930
-Hartree energ DENC = -21461.89213851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99200860
PAW double counting = 18298.43128559 -18153.65928149
entropy T*S EENTRO = 0.02565230
eigenvalues EBANDS = -2125.11498300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61467160 eV
energy without entropy = -379.64032390 energy(sigma->0) = -379.62322237
--------------------------------------------------------------------------------------------------------
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 -57.3273 2 -57.4106 3 -57.8926 4 -57.9760 5 -57.6329
6 -57.8417 7 -92.9236 8 -93.3154 9 -93.0130 10 -93.6696
11 -92.8445 12 -93.6767 13 -93.6795 14 -93.1666 15 -92.7595
16 -92.9564 17 -79.4164 18 -79.4813 19 -80.3653 20 -80.1430
21 -79.8367 22 -79.9815 23 -80.3213 24 -80.2825 25 -71.9831
26 -72.3267 27 -72.2988 28 -71.9963 29 -72.4438 30 -71.9966
31 -41.6103 32 -41.4551 33 -43.4976 34 -41.1795 35 -41.1517
36 -41.2612 37 -41.7148 38 -41.7402 39 -41.6749 40 -44.6992
41 -44.6216 42 -40.2584 43 -40.0659 44 -40.2341 45 -39.8098
46 -39.8157 47 -39.9823 48 -42.9274 49 -42.9689 50 -42.3502
51 -42.6747 52 -41.8904 53 -41.9249 54 -43.8478 55 -41.6488
56 -40.9210 57 -41.3469 58 -41.5405 59 -41.5855 60 -41.4572
61 -44.7082 62 -44.7822 63 -39.7958 64 -39.8570 65 -39.8101
66 -39.6817 67 -39.8415 68 -39.8909 69 -43.2906 70 -43.3127
71 -42.6625 72 -42.6917
E-fermi : -4.9556 XC(G=0): -1.0281 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9560 2.00000
2 -24.9385 2.00000
3 -24.4657 2.00000
4 -24.3975 2.00000
5 -24.2497 2.00000
6 -24.0462 2.00000
7 -23.8093 2.00000
8 -23.5421 2.00000
9 -20.6846 2.00000
10 -20.4743 2.00000
11 -20.1949 2.00000
12 -20.0992 2.00000
13 -19.4415 2.00000
14 -19.2618 2.00000
15 -17.1873 2.00000
16 -17.1599 2.00000
17 -16.6612 2.00000
18 -16.6469 2.00000
19 -16.2681 2.00000
20 -16.2488 2.00000
21 -13.7412 2.00000
22 -13.5310 2.00000
23 -13.5172 2.00000
24 -13.2508 2.00000
25 -12.9538 2.00000
26 -12.7748 2.00000
27 -12.4969 2.00000
28 -12.4946 2.00000
29 -12.4201 2.00000
30 -12.2959 2.00000
31 -11.9088 2.00000
32 -11.6933 2.00000
33 -11.5526 2.00000
34 -11.4985 2.00000
35 -11.2491 2.00000
36 -11.1116 2.00000
37 -10.6073 2.00000
38 -10.2784 2.00000
39 -10.2447 2.00000
40 -10.1153 2.00000
41 -9.9437 2.00000
42 -9.8949 2.00000
43 -9.7249 2.00000
44 -9.6275 2.00000
45 -9.5583 2.00000
46 -9.5437 2.00000
47 -9.4930 2.00000
48 -9.3766 2.00000
49 -9.2730 2.00000
50 -9.1977 2.00000
51 -9.1394 2.00000
52 -9.1229 2.00000
53 -8.9896 2.00000
54 -8.9805 2.00000
55 -8.9338 2.00000
56 -8.8427 2.00000
57 -8.7810 2.00000
58 -8.6944 2.00000
59 -8.5501 2.00000
60 -8.5042 2.00000
61 -8.4879 2.00000
62 -8.3134 2.00000
63 -8.2112 2.00000
64 -8.2020 2.00000
65 -8.0988 2.00000
66 -8.0725 2.00000
67 -8.0105 2.00000
68 -7.7968 2.00000
69 -7.7870 2.00000
70 -7.7340 2.00000
71 -7.6001 2.00000
72 -7.5482 2.00000
73 -7.4625 2.00000
74 -7.3478 2.00000
75 -7.3218 2.00000
76 -7.2677 2.00000
77 -7.0432 2.00000
78 -6.9896 2.00000
79 -6.9796 2.00000
80 -6.7034 2.00000
81 -6.6996 2.00000
82 -6.5250 2.00000
83 -6.4985 2.00000
84 -6.1757 2.00000
85 -6.1447 2.00000
86 -5.9952 2.00000
87 -5.8618 2.00000
88 -5.7671 2.00000
89 -5.5527 2.00020
90 -5.4534 2.00243
91 -5.1595 2.05408
92 -5.1027 1.94328
93 -0.9188 -0.00000
94 -0.7659 -0.00000
95 -0.7180 -0.00000
96 -0.4331 -0.00000
97 -0.2916 -0.00000
98 -0.1645 -0.00000
99 -0.1502 -0.00000
100 -0.0011 -0.00000
101 0.0195 -0.00000
102 0.1520 -0.00000
103 0.1693 -0.00000
104 0.2502 -0.00000
105 0.3164 -0.00000
106 0.3876 0.00000
107 0.4248 0.00000
108 0.4423 0.00000
109 0.4644 0.00000
110 0.5325 0.00000
111 0.5553 0.00000
112 0.6340 0.00000
113 0.6702 0.00000
114 0.6988 0.00000
115 0.7106 0.00000
116 0.7210 0.00000
117 0.7858 0.00000
118 0.8007 0.00000
119 0.8234 0.00000
120 0.8503 0.00000
121 0.8821 0.00000
122 0.8984 0.00000
123 0.9397 0.00000
124 0.9524 0.00000
125 0.9856 0.00000
126 1.0418 0.00000
127 1.0648 0.00000
128 1.0922 0.00000
129 1.1080 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
10.166 13.518 0.001 0.003 -0.000 -0.003 -0.010 0.001
13.518 17.974 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.301 0.002 -0.003 8.416 -0.003 0.006
0.003 0.004 0.002 -4.300 0.000 -0.003 8.412 -0.001
-0.000 -0.001 -0.003 0.000 -4.295 0.006 -0.001 8.403
-0.003 -0.004 8.416 -0.003 0.006 -18.599 0.005 -0.011
-0.010 -0.013 -0.003 8.412 -0.001 0.005 -18.593 0.002
0.001 0.002 0.006 -0.001 8.403 -0.011 0.002 -18.574
total augmentation occupancy for first ion, spin component: 1
7.496 -3.213 0.075 0.168 0.011 0.011 0.027 0.003
-3.213 1.405 -0.057 -0.138 0.002 -0.006 -0.015 -0.001
0.075 -0.057 1.595 -0.007 -0.011 0.139 -0.004 0.006
0.168 -0.138 -0.007 1.607 0.022 -0.004 0.136 0.001
0.011 0.002 -0.011 0.022 1.661 0.006 0.001 0.129
0.011 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001
0.027 -0.015 -0.004 0.136 0.001 -0.001 0.012 0.000
0.003 -0.001 0.006 0.001 0.129 0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4356.87862 4557.58098 6186.88913 478.85728 -589.38931 1154.59212
Hartree 6340.47143 6717.22608 8404.19892 453.38459 -493.46794 1072.31288
E(xc) -721.80448 -722.62828 -722.36030 0.10675 -0.51683 -0.09109
Local -12675.76301-13271.16933-16562.64297 -934.62708 1056.34599 -2214.20421
n-local -65.67341 -61.02796 -63.87967 -1.40071 2.07938 3.91816
augment 10.73749 10.65442 9.32638 -0.03797 1.48446 -0.89817
Kinetic 2737.58446 2734.71953 2717.33010 6.36366 25.76593 -16.66271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8061553 -21.8818183 -18.3756634 2.6465116 2.3016859 -1.0330284
in kB -0.8555903 -3.8953948 -3.2712302 0.4711312 0.4097454 -0.1838994
external PRESSURE = -2.6740718 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
-----------------------------------------------------------------------------------------------
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-.369E+02 -.772E+02 -.839E+02 0.374E+02 0.819E+02 0.911E+02 -.460E+00 -.456E+01 -.704E+01 -.432E-05 -.225E-04 0.348E-04
-.422E+02 0.142E+02 0.547E+02 0.427E+02 -.145E+02 -.576E+02 -.396E+00 0.252E+00 0.300E+01 0.759E-06 -.253E-04 0.793E-05
-.707E+02 0.334E+02 -.173E+02 0.735E+02 -.350E+02 0.191E+02 -.245E+01 0.116E+01 -.174E+01 -.684E-05 -.335E-04 -.220E-04
0.340E+02 0.457E+02 0.103E+01 -.365E+02 -.470E+02 -.636E-02 0.256E+01 0.144E+01 -.862E+00 0.438E-04 -.674E-05 -.678E-05
0.444E+01 0.411E+00 0.532E+02 -.502E+01 0.134E+01 -.556E+02 0.576E+00 -.168E+01 0.251E+01 0.383E-04 -.260E-04 0.265E-04
0.310E+02 -.393E+01 -.294E+02 -.333E+02 0.598E+01 0.298E+02 0.229E+01 -.201E+01 -.527E+00 0.239E-04 -.114E-04 -.149E-04
0.157E+02 0.584E+02 -.238E+02 -.167E+02 -.609E+02 0.240E+02 0.116E+01 0.277E+01 -.293E+00 0.231E-04 0.174E-05 -.288E-04
-.238E+02 -.552E+02 -.582E+02 0.246E+02 0.629E+02 0.605E+02 -.683E+00 -.720E+01 -.194E+01 0.317E-05 -.486E-04 -.323E-04
-.799E+02 0.566E+02 -.468E+02 0.866E+02 -.611E+02 0.487E+02 -.616E+01 0.405E+01 -.179E+01 -.268E-04 0.156E-04 -.410E-04
-.694E+02 0.124E+02 0.661E+02 0.741E+02 -.110E+02 -.706E+02 -.492E+01 -.143E+01 0.475E+01 -.629E-04 0.113E-04 0.808E-04
-.337E+02 0.854E+02 -.290E+02 0.354E+02 -.906E+02 0.327E+02 -.176E+01 0.553E+01 -.390E+01 -.307E-04 0.104E-03 -.370E-04
-----------------------------------------------------------------------------------------------
0.303E+02 -.412E+02 -.177E+02 -.107E-12 0.426E-12 0.142E-13 -.302E+02 0.412E+02 0.177E+02 0.292E-03 -.153E-02 -.643E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.78704 10.48928 5.19427 -0.316532 0.028948 -0.020100
8.40835 7.87220 4.49730 -0.079748 -0.067954 -0.033049
4.50527 9.06806 3.72234 -0.080028 -0.002901 -0.004980
19.74284 12.97872 6.99806 -1.531270 0.339732 0.190477
17.19698 11.61033 8.09636 0.103053 -2.349349 -0.472936
17.55987 15.49239 6.95482 0.090557 -0.032753 -0.055625
8.36039 9.73493 4.57174 -0.040337 -0.100256 0.214776
5.42053 10.67431 3.99597 -0.078847 0.007972 -0.043510
10.91144 10.65537 5.69301 -0.631349 -0.682229 0.100709
13.23986 9.33310 4.97967 -1.301529 0.362687 -0.295533
11.51614 8.28604 7.54878 0.080105 0.412813 -0.232262
18.42314 11.58422 6.62181 -0.414293 0.010513 0.231330
19.15483 14.65522 6.27436 -0.715761 -0.009870 0.108208
18.83144 8.45407 6.22362 -0.305161 -0.888141 -0.568931
16.74134 6.50408 5.18337 0.278172 -0.333685 -0.495766
16.64206 7.36831 8.11386 0.080073 -0.155608 -0.398360
8.80608 10.32760 3.09193 0.020747 -0.053966 0.116728
9.31288 10.28188 5.80814 0.340996 -0.096288 0.360245
6.17788 11.22730 2.60486 -0.088063 0.001634 -0.011431
4.35821 11.87608 4.43724 -0.137351 0.056593 -0.110766
17.44129 11.88225 5.26536 0.872010 0.048271 0.487146
18.99550 10.02670 6.61558 -0.210164 1.018764 -0.156589
18.89487 14.39083 4.64690 0.236250 -0.257690 -0.032026
20.36590 15.78181 6.41016 0.221204 -0.038615 -0.181152
11.81737 9.19145 6.06034 0.796513 0.349124 -0.417654
10.76066 9.13617 8.84058 -0.265036 0.484610 0.196553
12.96711 11.07429 4.31833 2.171144 1.199604 1.168733
17.34649 7.52626 6.48222 0.060869 0.367221 0.761165
17.73720 7.71504 9.39499 -0.551209 -0.109029 -0.281164
17.75223 5.22443 4.57633 0.117015 0.090911 0.091966
6.49471 9.91970 6.08966 -0.132903 -0.008329 0.006823
7.10796 11.48519 5.54952 -0.095828 -0.044638 -0.051657
8.08996 10.81166 2.63554 -0.101823 0.066641 -0.031085
8.24952 7.40923 5.48289 -0.011898 0.025464 -0.013174
9.36406 7.49676 4.09806 -0.021797 0.098007 0.020022
7.61360 7.52577 3.81807 0.005965 -0.094015 -0.002170
3.70990 9.19296 2.97509 -0.089300 -0.076049 -0.049569
4.04316 8.73403 4.66642 -0.026267 -0.010982 -0.051015
5.17102 8.25939 3.38140 -0.004886 0.079803 -0.004372
5.61511 11.65478 1.94099 -0.010009 0.031281 -0.048122
3.52370 11.58281 4.82873 -0.142219 0.041143 0.047154
11.08349 11.05328 4.25866 -2.391120 -0.477736 0.248025
11.23520 11.78017 6.59479 -0.052604 0.176475 0.179348
14.48681 9.26232 5.81965 -0.039493 0.292070 -0.357461
13.34931 8.11444 3.91601 -0.252043 1.469513 0.856297
10.59133 7.21008 7.20757 -0.350556 -0.479714 -0.134980
12.76476 7.74330 8.13143 0.286860 -0.008844 -0.149307
9.80240 9.47577 8.74896 0.035865 -0.150846 -0.097772
11.24151 9.72673 9.52115 0.171425 -0.191677 -0.243541
13.80621 11.58310 4.71018 -0.417095 -0.322519 -0.656453
12.08165 11.78783 4.37731 3.245629 -2.312484 -0.466450
19.55466 13.04734 8.08468 -0.256161 0.185064 0.167571
20.83621 12.99997 7.03143 0.217952 -0.595097 -0.883325
17.76676 12.45371 4.53376 0.070769 -0.178090 0.499796
17.55202 12.20802 8.92104 -0.270394 0.731596 0.351833
17.05246 10.54582 8.55189 0.358788 1.439165 -0.827195
16.21767 11.84118 7.65997 -0.131346 0.532080 0.453179
17.48618 16.50233 6.50794 0.232998 -0.083436 -0.058010
17.54898 15.65909 8.04087 0.158833 -0.097084 0.145192
16.58928 15.02651 6.71261 0.284360 -0.326280 -0.062822
18.96533 15.11068 4.00170 0.018447 0.086317 0.150669
20.39483 16.29114 7.23011 0.029303 0.164811 0.136375
19.02849 8.31164 4.74466 0.123824 -0.002330 0.050206
19.93781 7.89544 7.00825 0.279717 -0.417066 0.133125
15.49102 5.82873 5.65355 0.067987 0.183273 0.163613
16.47152 7.33489 3.97316 -0.000763 0.062989 0.075084
15.54958 8.35475 8.35396 -0.030775 0.038229 -0.137373
16.08558 5.97420 8.24631 0.179626 0.207950 -0.041592
17.83816 8.68214 9.64764 0.126746 0.499868 0.290563
18.55664 7.18570 9.62137 0.529055 -0.371118 0.064558
18.48547 5.43777 3.89231 -0.225301 -0.043654 0.267807
18.02113 4.42293 5.15550 -0.091594 0.279183 -0.155994
-----------------------------------------------------------------------------------
total drift: 0.026209 -0.041738 0.000460
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -379.6146715987 eV
energy without entropy= -379.6403239037 energy(sigma->0) = -379.62322237
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.674 1.515 0.014 2.203
2 0.672 1.505 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.669 1.454 0.013 2.136
5 0.669 1.478 0.016 2.163
6 0.670 1.485 0.017 2.172
7 0.674 0.976 0.338 1.988
8 0.676 0.974 0.326 1.976
9 0.683 0.967 0.287 1.937
10 0.672 0.874 0.182 1.728
11 0.679 0.985 0.237 1.901
12 0.657 0.897 0.294 1.848
13 0.667 0.930 0.307 1.905
14 0.673 0.961 0.276 1.911
15 0.677 0.969 0.232 1.878
16 0.678 0.969 0.229 1.876
17 1.244 2.950 0.010 4.204
18 1.246 2.962 0.007 4.215
19 1.242 2.951 0.010 4.204
20 1.246 2.945 0.011 4.202
21 1.244 2.925 0.009 4.178
22 1.238 2.972 0.005 4.215
23 1.239 2.956 0.010 4.205
24 1.245 2.949 0.011 4.205
25 0.973 2.169 0.006 3.148
26 0.963 2.233 0.014 3.209
27 0.984 2.106 0.012 3.102
28 0.974 2.170 0.006 3.149
29 0.962 2.254 0.014 3.231
30 0.961 2.224 0.013 3.198
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.160 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.157 0.001 0.000 0.158
43 0.153 0.001 0.000 0.154
44 0.148 0.001 0.000 0.149
45 0.137 0.000 0.000 0.137
46 0.156 0.001 0.000 0.157
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.164
50 0.155 0.003 0.000 0.158
51 0.130 0.003 0.000 0.134
52 0.160 0.002 0.000 0.163
53 0.159 0.002 0.000 0.161
54 0.148 0.005 0.000 0.154
55 0.166 0.002 0.000 0.169
56 0.151 0.002 0.000 0.152
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.163 0.002 0.000 0.165
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.156 0.001 0.000 0.156
65 0.151 0.001 0.000 0.151
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.150 0.001 0.000 0.150
69 0.164 0.004 0.000 0.169
70 0.165 0.004 0.000 0.169
71 0.159 0.004 0.000 0.163
72 0.159 0.004 0.000 0.164
--------------------------------------------------
tot 33.08 55.32 2.95 91.34
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 679.887
User time (sec): 607.212
System time (sec): 72.675
Elapsed time (sec): 680.040
Maximum memory used (kb): 1292648.
Average memory used (kb): N/A
Minor page faults: 358496
Major page faults: 0
Voluntary context switches: 12504