iterations/neb0_image07_iter1_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 2024.09.28 22:28:39
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.639 0.482- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.546 0.582 0.483- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.363 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.453 0.474 0.366- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.378 0.421 0.489- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.603 0.576 0.434- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.568 0.322 0.360- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.563 0.368 0.555- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.285 0.523 0.191- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.155- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.98 12 1.65
22 0.622 0.501 0.458- 14 1.64 12 1.65
23 0.636 0.715 0.327- 61 0.97 13 1.68
24 0.687 0.767 0.453- 62 0.97 13 1.67
25 0.398 0.476 0.407- 10 1.74 9 1.75 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.73
27 0.475 0.554 0.372- 51 1.02 50 1.02 10 1.73
28 0.588 0.371 0.449- 14 1.74 15 1.75 16 1.76
29 0.598 0.386 0.642- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.323- 71 1.02 72 1.02 15 1.73
31 0.206 0.498 0.389- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.160- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.255- 2 1.10
36 0.243 0.379 0.237- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.294- 3 1.10
39 0.162 0.415 0.208- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.559 0.275- 9 1.49
43 0.362 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.50
45 0.455 0.457 0.269- 10 1.49
46 0.346 0.372 0.449- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.569 0.326- 27 1.02
51 0.480 0.576 0.432- 27 1.02
52 0.638 0.641 0.555- 4 1.10
53 0.676 0.621 0.470- 4 1.10
54 0.613 0.626 0.303- 21 0.98
55 0.546 0.572 0.555- 5 1.10
56 0.524 0.545 0.451- 5 1.10
57 0.531 0.632 0.472- 5 1.10
58 0.592 0.827 0.452- 6 1.10
59 0.594 0.782 0.555- 6 1.10
60 0.560 0.752 0.467- 6 1.10
61 0.644 0.753 0.289- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.645 0.418 0.334- 14 1.50
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.364 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.628 0.270 0.279- 30 1.02
72 0.613 0.221 0.364- 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)
0.217987230 0.526325660 0.330731650
0.269952880 0.396162330 0.281871170
0.139754510 0.455123150 0.231980730
0.642209580 0.639478610 0.481974300
0.545617060 0.581782140 0.483066680
0.592267050 0.776565680 0.481821130
0.271928370 0.489360550 0.288880970
0.171281090 0.534850840 0.249761970
0.363371530 0.538537930 0.364947340
0.452566190 0.474106440 0.365750350
0.377731880 0.421444400 0.489382070
0.602717210 0.575637430 0.434039060
0.639841560 0.726114380 0.437105670
0.633029560 0.423021020 0.430418950
0.568136600 0.321629760 0.360026660
0.563039950 0.367533370 0.555060870
0.284552260 0.522574530 0.191141680
0.311872170 0.509627860 0.359900410
0.195784670 0.560643640 0.155457910
0.135935850 0.596019170 0.276590380
0.600451380 0.583916450 0.324392630
0.622402440 0.500878310 0.458309720
0.635521280 0.715382560 0.326654850
0.687488530 0.767471520 0.452782750
0.398117640 0.475630960 0.406582750
0.348618730 0.459278300 0.574788470
0.474538170 0.553840770 0.371936400
0.587693230 0.370824460 0.448533680
0.598233240 0.386283070 0.641989170
0.603187870 0.258933070 0.322765860
0.206368510 0.497733050 0.389239210
0.225800870 0.577164510 0.354934200
0.258969510 0.542560620 0.160400520
0.264797160 0.373228900 0.347759390
0.301678730 0.377190650 0.255073330
0.243176780 0.379066410 0.237158220
0.113232170 0.461284050 0.181932330
0.124221640 0.437357990 0.294151420
0.162162160 0.415324560 0.208354450
0.177307130 0.583755550 0.112216830
0.107558790 0.583641350 0.302698740
0.379770100 0.558526580 0.275012710
0.362240270 0.597424050 0.426038470
0.476576190 0.421677060 0.418366520
0.454666170 0.456780890 0.268931500
0.346246470 0.372274840 0.449123660
0.417199130 0.387210150 0.528699590
0.316995650 0.475737990 0.563855010
0.364642860 0.489642550 0.618821300
0.497396560 0.568754610 0.325874600
0.480354730 0.575964240 0.431898800
0.638069900 0.641018540 0.555049610
0.676270310 0.620653190 0.469513820
0.612750620 0.626278780 0.302590130
0.545797800 0.571806810 0.555213650
0.523536320 0.544836380 0.451290230
0.531196270 0.631755900 0.472250100
0.591521170 0.827004730 0.452449330
0.594331840 0.782090440 0.554751730
0.560205390 0.752398150 0.466620550
0.643573180 0.752757370 0.288701720
0.687817430 0.802521790 0.497398990
0.644575570 0.417954520 0.333687840
0.672206520 0.402634880 0.485202850
0.526367210 0.289593230 0.392917610
0.559980770 0.364478520 0.280449810
0.525850930 0.416923600 0.561219400
0.545817150 0.298131800 0.566746040
0.604819360 0.434874450 0.656952590
0.625246990 0.357174200 0.655079010
0.627807660 0.269982130 0.278518970
0.612744170 0.221154520 0.364017140
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)
0.21798723 0.52632566 0.33073165
0.26995288 0.39616233 0.28187117
0.13975451 0.45512315 0.23198073
0.64220958 0.63947861 0.48197430
0.54561706 0.58178214 0.48306668
0.59226705 0.77656568 0.48182113
0.27192837 0.48936055 0.28888097
0.17128109 0.53485084 0.24976197
0.36337153 0.53853793 0.36494734
0.45256619 0.47410644 0.36575035
0.37773188 0.42144440 0.48938207
0.60271721 0.57563743 0.43403906
0.63984156 0.72611438 0.43710567
0.63302956 0.42302102 0.43041895
0.56813660 0.32162976 0.36002666
0.56303995 0.36753337 0.55506087
0.28455226 0.52257453 0.19114168
0.31187217 0.50962786 0.35990041
0.19578467 0.56064364 0.15545791
0.13593585 0.59601917 0.27659038
0.60045138 0.58391645 0.32439263
0.62240244 0.50087831 0.45830972
0.63552128 0.71538256 0.32665485
0.68748853 0.76747152 0.45278275
0.39811764 0.47563096 0.40658275
0.34861873 0.45927830 0.57478847
0.47453817 0.55384077 0.37193640
0.58769323 0.37082446 0.44853368
0.59823324 0.38628307 0.64198917
0.60318787 0.25893307 0.32276586
0.20636851 0.49773305 0.38923921
0.22580087 0.57716451 0.35493420
0.25896951 0.54256062 0.16040052
0.26479716 0.37322890 0.34775939
0.30167873 0.37719065 0.25507333
0.24317678 0.37906641 0.23715822
0.11323217 0.46128405 0.18193233
0.12422164 0.43735799 0.29415142
0.16216216 0.41532456 0.20835445
0.17730713 0.58375555 0.11221683
0.10755879 0.58364135 0.30269874
0.37977010 0.55852658 0.27501271
0.36224027 0.59742405 0.42603847
0.47657619 0.42167706 0.41836652
0.45466617 0.45678089 0.26893150
0.34624647 0.37227484 0.44912366
0.41719913 0.38721015 0.52869959
0.31699565 0.47573799 0.56385501
0.36464286 0.48964255 0.61882130
0.49739656 0.56875461 0.32587460
0.48035473 0.57596424 0.43189880
0.63806990 0.64101854 0.55504961
0.67627031 0.62065319 0.46951382
0.61275062 0.62627878 0.30259013
0.54579780 0.57180681 0.55521365
0.52353632 0.54483638 0.45129023
0.53119627 0.63175590 0.47225010
0.59152117 0.82700473 0.45244933
0.59433184 0.78209044 0.55475173
0.56020539 0.75239815 0.46662055
0.64357318 0.75275737 0.28870172
0.68781743 0.80252179 0.49739899
0.64457557 0.41795452 0.33368784
0.67220652 0.40263488 0.48520285
0.52636721 0.28959323 0.39291761
0.55998077 0.36447852 0.28044981
0.52585093 0.41692360 0.56121940
0.54581715 0.29813180 0.56674604
0.60481936 0.43487445 0.65695259
0.62524699 0.35717420 0.65507901
0.62780766 0.26998213 0.27851897
0.61274417 0.22115452 0.36401714
position of ions in cartesian coordinates (Angst):
6.53961690 10.52651320 4.96097475
8.09858640 7.92324660 4.22806755
4.19263530 9.10246300 3.47971095
19.26628740 12.78957220 7.22961450
16.36851180 11.63564280 7.24600020
17.76801150 15.53131360 7.22731695
8.15785110 9.78721100 4.33321455
5.13843270 10.69701680 3.74642955
10.90114590 10.77075860 5.47421010
13.57698570 9.48212880 5.48625525
11.33195640 8.42888800 7.34073105
18.08151630 11.51274860 6.51058590
19.19524680 14.52228760 6.55658505
18.99088680 8.46042040 6.45628425
17.04409800 6.43259520 5.40039990
16.89119850 7.35066740 8.32591305
8.53656780 10.45149060 2.86712520
9.35616510 10.19255720 5.39850615
5.87354010 11.21287280 2.33186865
4.07807550 11.92038340 4.14885570
18.01354140 11.67832900 4.86588945
18.67207320 10.01756620 6.87464580
19.06563840 14.30765120 4.89982275
20.62465590 15.34943040 6.79174125
11.94352920 9.51261920 6.09874125
10.45856190 9.18556600 8.62182705
14.23614510 11.07681540 5.57904600
17.63079690 7.41648920 6.72800520
17.94699720 7.72566140 9.62983755
18.09563610 5.17866140 4.84148790
6.19105530 9.95466100 5.83858815
6.77402610 11.54329020 5.32401300
7.76908530 10.85121240 2.40600780
7.94391480 7.46457800 5.21639085
9.05036190 7.54381300 3.82609995
7.29530340 7.58132820 3.55737330
3.39696510 9.22568100 2.72898495
3.72664920 8.74715980 4.41227130
4.86486480 8.30649120 3.12531675
5.31921390 11.67511100 1.68325245
3.22676370 11.67282700 4.54048110
11.39310300 11.17053160 4.12519065
10.86720810 11.94848100 6.39057705
14.29728570 8.43354120 6.27549780
13.63998510 9.13561780 4.03397250
10.38739410 7.44549680 6.73685490
12.51597390 7.74420300 7.93049385
9.50986950 9.51475980 8.45782515
10.93928580 9.79285100 9.28231950
14.92189680 11.37509220 4.88811900
14.41064190 11.51928480 6.47848200
19.14209700 12.82037080 8.32574415
20.28810930 12.41306380 7.04270730
18.38251860 12.52557560 4.53885195
16.37393400 11.43613620 8.32820475
15.70608960 10.89672760 6.76935345
15.93588810 12.63511800 7.08375150
17.74563510 16.54009460 6.78673995
17.82995520 15.64180880 8.32127595
16.80616170 15.04796300 6.99930825
19.30719540 15.05514740 4.33052580
20.63452290 16.05043580 7.46098485
19.33726710 8.35909040 5.00531760
20.16619560 8.05269760 7.27804275
15.79101630 5.79186460 5.89376415
16.79942310 7.28957040 4.20674715
15.77552790 8.33847200 8.41829100
16.37451450 5.96263600 8.50119060
18.14458080 8.69748900 9.85428885
18.75740970 7.14348400 9.82618515
18.83422980 5.39964260 4.17778455
18.38232510 4.42309040 5.46025710
--------------------------------------------------------------------------------------------------------
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 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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 2396
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451474E+04 (-0.4423879E+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 = 15095.21513862
-Hartree energ DENC = -20610.74595626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48700427
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04425498
eigenvalues EBANDS = -1103.28741805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.47446578 eV
energy without entropy = 1451.51872076 energy(sigma->0) = 1451.48921744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221658E+04 (-0.1146779E+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 = 15095.21513862
-Hartree energ DENC = -20610.74595626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48700427
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05960804
eigenvalues EBANDS = -2325.04951924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.81622761 eV
energy without entropy = 229.75661957 energy(sigma->0) = 229.79635827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5901478E+03 (-0.5867667E+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 = 15095.21513862
-Hartree energ DENC = -20610.74595626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48700427
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04028289
eigenvalues EBANDS = -2915.17802381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.33160211 eV
energy without entropy = -360.37188500 energy(sigma->0) = -360.34502974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7215020E+02 (-0.7187334E+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 = 15095.21513862
-Hartree energ DENC = -20610.74595626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48700427
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03888075
eigenvalues EBANDS = -2987.32682428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.48180472 eV
energy without entropy = -432.52068546 energy(sigma->0) = -432.49476497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1638667E+01 (-0.1635676E+01)
number of electron 183.9999952 magnetization
augmentation part 8.2815734 magnetization
Broyden mixing:
rms(total) = 0.42569E+01 rms(broyden)= 0.42544E+01
rms(prec ) = 0.44162E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -20610.74595626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48700427
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03925500
eigenvalues EBANDS = -2988.96586580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.12047199 eV
energy without entropy = -434.15972699 energy(sigma->0) = -434.13355699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4568806E+02 (-0.1467758E+02)
number of electron 183.9999955 magnetization
augmentation part 6.3923948 magnetization
Broyden mixing:
rms(total) = 0.20790E+01 rms(broyden)= 0.20783E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21038.18468771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.65974468
PAW double counting = 10120.02557862 -9974.52546373
entropy T*S EENTRO = 0.04813800
eigenvalues EBANDS = -2535.91256469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.43241062 eV
energy without entropy = -388.48054862 energy(sigma->0) = -388.44845662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3453465E+01 (-0.1328939E+01)
number of electron 183.9999956 magnetization
augmentation part 6.1030117 magnetization
Broyden mixing:
rms(total) = 0.10385E+01 rms(broyden)= 0.10383E+01
rms(prec ) = 0.10635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21181.59375968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.81711522
PAW double counting = 15023.74691925 -14878.97501483
entropy T*S EENTRO = 0.02662300
eigenvalues EBANDS = -2396.45767237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.97894518 eV
energy without entropy = -385.00556819 energy(sigma->0) = -384.98781952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1445493E+01 (-0.2000252E+00)
number of electron 183.9999955 magnetization
augmentation part 6.1970152 magnetization
Broyden mixing:
rms(total) = 0.42897E+00 rms(broyden)= 0.42891E+00
rms(prec ) = 0.44795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
2.2867 1.0802 1.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21255.84184431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78882493
PAW double counting = 17260.09214596 -17115.53710988
entropy T*S EENTRO = 0.04037395
eigenvalues EBANDS = -2324.53268717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53345232 eV
energy without entropy = -383.57382627 energy(sigma->0) = -383.54691030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5249399E+00 (-0.1497669E+00)
number of electron 183.9999955 magnetization
augmentation part 6.1657258 magnetization
Broyden mixing:
rms(total) = 0.13874E+00 rms(broyden)= 0.13856E+00
rms(prec ) = 0.15765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
2.2768 1.1092 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21339.74867501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99066901
PAW double counting = 18950.09355429 -18805.85125529
entropy T*S EENTRO = 0.02564834
eigenvalues EBANDS = -2243.97529798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00851243 eV
energy without entropy = -383.03416077 energy(sigma->0) = -383.01706188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6973360E-01 (-0.3335400E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1607288 magnetization
Broyden mixing:
rms(total) = 0.11908E+00 rms(broyden)= 0.11885E+00
rms(prec ) = 0.13692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.3128 1.0682 1.0682 0.7165 0.7165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21354.75013335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32008573
PAW double counting = 18969.61300640 -18825.33400573
entropy T*S EENTRO = 0.04192957
eigenvalues EBANDS = -2229.28650567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93877883 eV
energy without entropy = -382.98070840 energy(sigma->0) = -382.95275535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2558145E-01 (-0.3527753E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1578377 magnetization
Broyden mixing:
rms(total) = 0.78463E-01 rms(broyden)= 0.78248E-01
rms(prec ) = 0.95136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
2.2580 1.4173 1.0563 1.0563 0.7564 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21362.95076522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51500008
PAW double counting = 19006.25086744 -18861.95520009
entropy T*S EENTRO = 0.03763035
eigenvalues EBANDS = -2221.26757415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91319738 eV
energy without entropy = -382.95082773 energy(sigma->0) = -382.92574083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1827857E-01 (-0.1338821E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1593534 magnetization
Broyden mixing:
rms(total) = 0.67432E-01 rms(broyden)= 0.67326E-01
rms(prec ) = 0.80696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
2.1235 1.8396 1.0597 1.0597 0.7411 0.7411 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21380.41086707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79668846
PAW double counting = 19003.22380061 -18858.86732148
entropy T*S EENTRO = 0.03356421
eigenvalues EBANDS = -2204.12762775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89491881 eV
energy without entropy = -382.92848303 energy(sigma->0) = -382.90610688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2343253E-01 (-0.2423783E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1558763 magnetization
Broyden mixing:
rms(total) = 0.46751E-01 rms(broyden)= 0.46728E-01
rms(prec ) = 0.59018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.1251 2.1251 1.0736 1.0736 0.8497 0.8497 0.6288 0.4829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21390.59775304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97411657
PAW double counting = 18986.99132679 -18842.61421153
entropy T*S EENTRO = 0.04224938
eigenvalues EBANDS = -2194.12405867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87148628 eV
energy without entropy = -382.91373566 energy(sigma->0) = -382.88556940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2369130E-02 (-0.6267890E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1515740 magnetization
Broyden mixing:
rms(total) = 0.60034E-01 rms(broyden)= 0.59855E-01
rms(prec ) = 0.69946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
2.5491 2.5491 1.1285 1.1285 0.9970 0.7150 0.7150 0.6105 0.4677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21402.09517495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14935653
PAW double counting = 18969.22446237 -18824.82208547
entropy T*S EENTRO = 0.03980474
eigenvalues EBANDS = -2182.82232458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86911715 eV
energy without entropy = -382.90892188 energy(sigma->0) = -382.88238539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8601737E-02 (-0.2401484E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1522498 magnetization
Broyden mixing:
rms(total) = 0.22344E-01 rms(broyden)= 0.22070E-01
rms(prec ) = 0.29942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1828
2.8710 2.5975 1.1028 1.1028 0.6991 0.6991 0.8709 0.8709 0.5477 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21418.26627445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38308054
PAW double counting = 18958.35173516 -18813.91514248
entropy T*S EENTRO = 0.04086911
eigenvalues EBANDS = -2166.91162751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86051541 eV
energy without entropy = -382.90138452 energy(sigma->0) = -382.87413845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3247144E-02 (-0.5364234E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1512118 magnetization
Broyden mixing:
rms(total) = 0.16749E-01 rms(broyden)= 0.16718E-01
rms(prec ) = 0.23174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
3.3751 2.5038 1.0924 1.0924 1.0722 0.8818 0.8818 0.7137 0.7137 0.5498
0.4749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21425.90767685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47708225
PAW double counting = 18948.46060410 -18804.01501582
entropy T*S EENTRO = 0.03960773
eigenvalues EBANDS = -2159.37520817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86376255 eV
energy without entropy = -382.90337028 energy(sigma->0) = -382.87696513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7948326E-02 (-0.2938444E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1505659 magnetization
Broyden mixing:
rms(total) = 0.13068E-01 rms(broyden)= 0.13025E-01
rms(prec ) = 0.17387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
4.4442 2.5003 2.2576 1.2281 0.7145 0.7145 1.0384 1.0384 0.8115 0.8115
0.4826 0.4826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21434.78714976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55482436
PAW double counting = 18934.45227063 -18790.00041830
entropy T*S EENTRO = 0.04029419
eigenvalues EBANDS = -2150.58837621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87171088 eV
energy without entropy = -382.91200507 energy(sigma->0) = -382.88514228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1528368E-01 (-0.5035184E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1489863 magnetization
Broyden mixing:
rms(total) = 0.18805E-01 rms(broyden)= 0.18745E-01
rms(prec ) = 0.21054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
4.9950 2.4908 2.4908 0.7055 0.7055 1.1665 1.0135 1.0135 0.8447 0.8447
0.7404 0.4678 0.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21446.03526910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62029816
PAW double counting = 18920.42127999 -18775.96851336
entropy T*S EENTRO = 0.03899633
eigenvalues EBANDS = -2139.42063080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88699456 eV
energy without entropy = -382.92599090 energy(sigma->0) = -382.89999334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4611191E-02 (-0.2086313E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1500613 magnetization
Broyden mixing:
rms(total) = 0.77950E-02 rms(broyden)= 0.77678E-02
rms(prec ) = 0.89996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
5.2893 2.5219 2.5219 1.0856 1.0564 1.0564 0.9435 0.9435 0.7021 0.7021
0.6120 0.6120 0.4672 0.4672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21448.22460524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62650430
PAW double counting = 18920.52238475 -18776.06886133
entropy T*S EENTRO = 0.03947284
eigenvalues EBANDS = -2137.24334529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89160575 eV
energy without entropy = -382.93107860 energy(sigma->0) = -382.90476337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4398707E-02 (-0.4721763E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1500337 magnetization
Broyden mixing:
rms(total) = 0.50762E-02 rms(broyden)= 0.50641E-02
rms(prec ) = 0.60944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
5.8372 2.7904 2.5138 1.2819 1.2819 1.2849 0.7068 0.7068 0.9193 0.9193
0.7848 0.7164 0.7164 0.4702 0.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21449.27275775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62617732
PAW double counting = 18924.36687601 -18779.91305356
entropy T*S EENTRO = 0.03963551
eigenvalues EBANDS = -2136.19972621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89600446 eV
energy without entropy = -382.93563997 energy(sigma->0) = -382.90921630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7896831E-02 (-0.5857451E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1503506 magnetization
Broyden mixing:
rms(total) = 0.84768E-02 rms(broyden)= 0.84503E-02
rms(prec ) = 0.93663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
6.6298 2.9819 2.3419 1.8783 0.7065 0.7065 1.1058 1.1058 1.0683 0.9275
0.9275 0.7822 0.7822 0.6570 0.4677 0.4677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21450.62461595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61372748
PAW double counting = 18933.27338278 -18788.81754100
entropy T*S EENTRO = 0.04009518
eigenvalues EBANDS = -2134.84579400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90390129 eV
energy without entropy = -382.94399648 energy(sigma->0) = -382.91726635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3080532E-02 (-0.1445224E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1501525 magnetization
Broyden mixing:
rms(total) = 0.38853E-02 rms(broyden)= 0.38799E-02
rms(prec ) = 0.43538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
7.0918 3.4576 2.4278 2.4278 1.2095 1.2095 1.0782 1.0782 0.7078 0.7078
0.9327 0.9327 0.7466 0.7466 0.7085 0.4679 0.4679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.24237234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60983249
PAW double counting = 18933.15752143 -18788.70054199
entropy T*S EENTRO = 0.03977964
eigenvalues EBANDS = -2134.22804527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90698182 eV
energy without entropy = -382.94676146 energy(sigma->0) = -382.92024170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3913562E-02 (-0.3984166E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1496865 magnetization
Broyden mixing:
rms(total) = 0.21603E-02 rms(broyden)= 0.21349E-02
rms(prec ) = 0.23976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
7.2837 3.6874 2.4327 2.4327 1.2699 1.2699 0.7079 0.7079 1.0158 1.0158
0.9605 0.9605 0.8917 0.7695 0.7695 0.6818 0.4680 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.60167604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60448531
PAW double counting = 18936.11893215 -18791.66205083
entropy T*S EENTRO = 0.03954418
eigenvalues EBANDS = -2133.86697436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91089539 eV
energy without entropy = -382.95043956 energy(sigma->0) = -382.92407678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7528728E-03 (-0.3778589E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1496590 magnetization
Broyden mixing:
rms(total) = 0.18281E-02 rms(broyden)= 0.18269E-02
rms(prec ) = 0.20107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
7.5949 3.8802 2.4198 2.4198 1.2961 1.2961 1.1322 1.1322 0.7080 0.7080
1.0224 1.0224 0.8857 0.8857 0.7238 0.7238 0.6904 0.4680 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.66245738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60249712
PAW double counting = 18935.92604270 -18791.46933581
entropy T*S EENTRO = 0.03956900
eigenvalues EBANDS = -2133.80480810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91164826 eV
energy without entropy = -382.95121726 energy(sigma->0) = -382.92483793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5922478E-03 (-0.2358406E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1497506 magnetization
Broyden mixing:
rms(total) = 0.10951E-02 rms(broyden)= 0.10945E-02
rms(prec ) = 0.12341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
7.7852 4.4910 2.4726 2.4726 1.4137 1.4137 1.0380 1.0380 0.7079 0.7079
1.0829 1.0829 1.0942 0.9223 0.9223 0.7542 0.7542 0.6920 0.4680 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.73059407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60116082
PAW double counting = 18935.45625590 -18790.99972707
entropy T*S EENTRO = 0.03959259
eigenvalues EBANDS = -2133.73577289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91224051 eV
energy without entropy = -382.95183310 energy(sigma->0) = -382.92543804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6590270E-03 (-0.2793873E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1497259 magnetization
Broyden mixing:
rms(total) = 0.12264E-02 rms(broyden)= 0.12204E-02
rms(prec ) = 0.13566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6362
8.1412 4.9492 2.6221 2.6221 2.0848 1.1341 1.1341 1.2697 0.7079 0.7079
1.0917 1.0917 0.9771 0.9771 0.8651 0.8651 0.7430 0.7430 0.6971 0.4680
0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.79058641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60113366
PAW double counting = 18935.55180044 -18791.09575886
entropy T*S EENTRO = 0.03967608
eigenvalues EBANDS = -2133.67600866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91289953 eV
energy without entropy = -382.95257562 energy(sigma->0) = -382.92612489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3091886E-03 (-0.9638561E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1496890 magnetization
Broyden mixing:
rms(total) = 0.36848E-03 rms(broyden)= 0.36345E-03
rms(prec ) = 0.42275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
8.2310 5.2239 2.6196 2.6196 1.9928 1.1366 1.1366 1.2989 1.2989 1.1415
1.1415 0.7079 0.7079 0.9157 0.9157 0.7498 0.7498 0.8516 0.8516 0.7026
0.4680 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.82231834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60074600
PAW double counting = 18934.28987050 -18789.83388780
entropy T*S EENTRO = 0.03960988
eigenvalues EBANDS = -2133.64407317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91320872 eV
energy without entropy = -382.95281860 energy(sigma->0) = -382.92641202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1096575E-03 (-0.4125282E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1496963 magnetization
Broyden mixing:
rms(total) = 0.26694E-03 rms(broyden)= 0.26688E-03
rms(prec ) = 0.31444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
8.3304 5.3565 2.7592 2.6128 1.9775 1.9775 1.1357 1.1357 1.2676 1.2112
1.2112 0.7079 0.7079 0.9815 0.9815 0.8894 0.8894 0.7454 0.7454 0.8289
0.7059 0.4680 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.83891467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60076740
PAW double counting = 18934.09597980 -18789.63991603
entropy T*S EENTRO = 0.03961876
eigenvalues EBANDS = -2133.62769786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91331838 eV
energy without entropy = -382.95293714 energy(sigma->0) = -382.92652463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1153934E-03 (-0.3616186E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1497329 magnetization
Broyden mixing:
rms(total) = 0.24909E-03 rms(broyden)= 0.24888E-03
rms(prec ) = 0.27974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6816
8.5543 5.7163 3.1277 2.3595 2.3595 2.0207 1.1555 1.1555 1.2968 1.2968
0.7079 0.7079 1.0245 1.0245 1.0439 1.0439 0.9063 0.9063 0.7476 0.7476
0.8138 0.7049 0.4680 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.85636731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60053788
PAW double counting = 18933.81894865 -18789.36270588
entropy T*S EENTRO = 0.03962279
eigenvalues EBANDS = -2133.61031411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91343377 eV
energy without entropy = -382.95305656 energy(sigma->0) = -382.92664137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4619161E-04 (-0.2353940E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1497569 magnetization
Broyden mixing:
rms(total) = 0.20909E-03 rms(broyden)= 0.20892E-03
rms(prec ) = 0.22265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6673
8.5979 5.7433 3.2209 2.4662 2.2914 2.2914 1.1444 1.1444 1.1616 1.1616
0.7079 0.7079 1.1994 1.1994 1.1038 1.1038 0.7464 0.7464 0.8317 0.8317
0.8224 0.8224 0.7001 0.4680 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.86360893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60044379
PAW double counting = 18933.88357886 -18789.42732965
entropy T*S EENTRO = 0.03961620
eigenvalues EBANDS = -2133.60302445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91347996 eV
energy without entropy = -382.95309617 energy(sigma->0) = -382.92668537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1556036E-04 (-0.7979838E-07)
number of electron 183.9999955 magnetization
augmentation part 6.1497586 magnetization
Broyden mixing:
rms(total) = 0.14503E-03 rms(broyden)= 0.14479E-03
rms(prec ) = 0.15720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
8.6830 6.0320 3.5768 2.3493 2.3493 2.3465 1.4846 1.4846 1.1789 1.1789
1.2693 1.2693 1.1215 1.1215 0.7079 0.7079 0.8997 0.8997 0.7470 0.7470
0.8939 0.8939 0.8214 0.7041 0.4680 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.86775401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60055202
PAW double counting = 18934.01337227 -18789.55712899
entropy T*S EENTRO = 0.03961130
eigenvalues EBANDS = -2133.59899233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91349553 eV
energy without entropy = -382.95310683 energy(sigma->0) = -382.92669929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1983647E-04 (-0.1213200E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1497204 magnetization
Broyden mixing:
rms(total) = 0.18426E-03 rms(broyden)= 0.18404E-03
rms(prec ) = 0.20055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
8.7319 6.2586 3.8280 2.4426 2.4426 2.0428 2.0428 1.2177 1.2177 1.1648
1.1648 1.2966 0.7079 0.7079 1.1452 1.1452 0.4680 0.4680 0.9221 0.9221
0.7469 0.7469 0.8640 0.8640 0.8868 0.8385 0.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.87411002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60085318
PAW double counting = 18934.23597402 -18789.77980611
entropy T*S EENTRO = 0.03960537
eigenvalues EBANDS = -2133.59287602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91351536 eV
energy without entropy = -382.95312073 energy(sigma->0) = -382.92671715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4710892E-05 (-0.3200625E-07)
number of electron 183.9999955 magnetization
augmentation part 6.1497204 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15095.21513862
-Hartree energ DENC = -21451.87469298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60073102
PAW double counting = 18934.19961325 -18789.74342831
entropy T*S EENTRO = 0.03961164
eigenvalues EBANDS = -2133.59219890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91352007 eV
energy without entropy = -382.95313171 energy(sigma->0) = -382.92672395
--------------------------------------------------------------------------------------------------------
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 -57.5606 2 -57.3968 3 -57.9470 4 -57.6710 5 -57.4981
6 -58.0388 7 -93.0398 8 -93.5019 9 -93.0169 10 -92.8019
11 -92.6987 12 -93.2269 13 -93.5959 14 -93.1390 15 -92.7657
16 -92.8450 17 -79.3438 18 -79.6758 19 -80.4097 20 -80.2281
21 -79.5986 22 -79.8432 23 -80.5285 24 -80.3078 25 -71.9149
26 -72.0840 27 -72.2961 28 -71.9061 29 -72.3882 30 -72.1699
31 -41.6732 32 -41.5808 33 -43.3853 34 -41.1896 35 -41.1470
36 -41.2521 37 -41.7442 38 -41.7800 39 -41.7144 40 -44.7312
41 -44.6698 42 -39.7169 43 -39.6929 44 -39.7763 45 -39.7400
46 -39.6579 47 -39.7431 48 -42.8040 49 -42.8209 50 -43.0173
51 -43.2201 52 -41.7865 53 -41.6959 54 -43.6229 55 -41.4058
56 -41.5792 57 -41.6145 58 -41.8307 59 -41.8627 60 -41.8156
61 -44.8493 62 -44.7466 63 -39.9174 64 -39.8608 65 -39.7948
66 -39.7989 67 -39.7493 68 -39.8393 69 -43.0953 70 -43.0967
71 -42.9099 72 -42.9257
E-fermi : -5.0673 XC(G=0): -1.0226 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0861 2.00000
2 -24.9856 2.00000
3 -24.5321 2.00000
4 -24.4302 2.00000
5 -24.2208 2.00000
6 -24.0322 2.00000
7 -23.7075 2.00000
8 -23.4995 2.00000
9 -20.6966 2.00000
10 -20.5827 2.00000
11 -20.3178 2.00000
12 -20.2658 2.00000
13 -19.5379 2.00000
14 -19.5102 2.00000
15 -17.3187 2.00000
16 -17.2055 2.00000
17 -16.8531 2.00000
18 -16.6744 2.00000
19 -16.4634 2.00000
20 -16.2477 2.00000
21 -13.7511 2.00000
22 -13.5681 2.00000
23 -13.3982 2.00000
24 -13.1992 2.00000
25 -12.7881 2.00000
26 -12.7775 2.00000
27 -12.5864 2.00000
28 -12.4909 2.00000
29 -12.2984 2.00000
30 -12.1339 2.00000
31 -11.7488 2.00000
32 -11.7106 2.00000
33 -11.4966 2.00000
34 -11.4836 2.00000
35 -11.3193 2.00000
36 -11.2167 2.00000
37 -10.5955 2.00000
38 -10.4899 2.00000
39 -10.2629 2.00000
40 -10.1556 2.00000
41 -10.0448 2.00000
42 -9.9030 2.00000
43 -9.8787 2.00000
44 -9.7631 2.00000
45 -9.7193 2.00000
46 -9.6634 2.00000
47 -9.5975 2.00000
48 -9.5275 2.00000
49 -9.4240 2.00000
50 -9.3975 2.00000
51 -9.3142 2.00000
52 -9.2673 2.00000
53 -9.1707 2.00000
54 -9.0619 2.00000
55 -9.0284 2.00000
56 -8.8878 2.00000
57 -8.8460 2.00000
58 -8.6814 2.00000
59 -8.6642 2.00000
60 -8.6005 2.00000
61 -8.4618 2.00000
62 -8.4412 2.00000
63 -8.2042 2.00000
64 -8.1450 2.00000
65 -8.1163 2.00000
66 -8.0406 2.00000
67 -7.9088 2.00000
68 -7.8966 2.00000
69 -7.8666 2.00000
70 -7.7701 2.00000
71 -7.5493 2.00000
72 -7.4664 2.00000
73 -7.4277 2.00000
74 -7.3279 2.00000
75 -7.2247 2.00000
76 -7.1150 2.00000
77 -7.0192 2.00000
78 -7.0079 2.00000
79 -6.9010 2.00000
80 -6.8223 2.00000
81 -6.8013 2.00000
82 -6.7398 2.00000
83 -6.7036 2.00000
84 -6.5351 2.00000
85 -6.1323 2.00000
86 -6.0646 2.00000
87 -5.9157 2.00000
88 -5.8386 2.00000
89 -5.5312 2.00500
90 -5.2839 2.06349
91 -5.2503 2.02783
92 -5.2029 1.90369
93 -0.8432 -0.00000
94 -0.7462 -0.00000
95 -0.4079 -0.00000
96 -0.2681 -0.00000
97 -0.1784 -0.00000
98 -0.1170 -0.00000
99 -0.0315 -0.00000
100 0.0144 -0.00000
101 0.1682 -0.00000
102 0.2471 -0.00000
103 0.2836 0.00000
104 0.3511 0.00000
105 0.3850 0.00000
106 0.4145 0.00000
107 0.5226 0.00000
108 0.5524 0.00000
109 0.5890 0.00000
110 0.6322 0.00000
111 0.6689 0.00000
112 0.6801 0.00000
113 0.6996 0.00000
114 0.7178 0.00000
115 0.7532 0.00000
116 0.7901 0.00000
117 0.8104 0.00000
118 0.8339 0.00000
119 0.8531 0.00000
120 0.8751 0.00000
121 0.9130 0.00000
122 0.9271 0.00000
123 0.9599 0.00000
124 1.0630 0.00000
125 1.0780 0.00000
126 1.0869 0.00000
127 1.1002 0.00000
128 1.1329 0.00000
129 1.1509 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.101 0.203 -0.036 0.015 0.032 -0.006
-3.067 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.598 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 4922.07229 4451.18236 5721.94771 714.34575 -459.81661 1294.29970
Hartree 6869.87987 6596.32632 7985.67527 610.62926 -388.05510 1231.12055
E(xc) -723.95882 -724.47517 -724.18896 0.28126 -0.28810 0.08326
Local -13782.48865-13037.47333-15675.19042 -1317.73702 825.40970 -2526.88300
n-local -65.42204 -62.97705 -64.78585 -0.35340 -0.47410 -1.60895
augment 10.94546 10.21086 10.08434 -0.32139 1.48784 -0.01306
Kinetic 2748.07145 2743.52408 2723.79635 -6.28296 21.94633 5.44215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1376864 -10.9191951 -9.8988109 0.5615091 0.2099526 2.4406489
in kB -1.4486685 -1.9438319 -1.7621834 0.0999597 0.0373757 0.4344836
external PRESSURE = -1.7182279 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.309E+02 -.106E+03 -.101E+03 0.295E+02 0.103E+03 -.119E+01 0.138E+01 0.329E+01 -.136E-04 -.369E-04 0.886E-04
0.614E+02 0.183E+03 0.283E+02 -.611E+02 -.180E+03 -.280E+02 -.314E+00 -.300E+01 -.283E+00 0.117E-04 -.710E-04 0.181E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.245E+00 0.160E-04 0.215E-04 0.182E-04
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0.460E+02 -.730E+02 -.106E+03 -.434E+02 0.715E+02 0.105E+03 -.192E+01 0.146E+01 0.204E+01 0.198E-03 0.276E-04 0.200E-03
0.500E+02 -.154E+03 -.633E+02 -.478E+02 0.152E+03 0.621E+02 -.221E+01 0.165E+01 0.125E+01 0.314E-04 -.957E-04 0.982E-04
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0.120E+03 0.229E+02 -.219E+02 -.120E+03 -.258E+02 0.235E+02 0.131E+00 0.288E+01 -.163E+01 -.671E-04 -.241E-04 0.528E-04
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0.468E+02 0.108E+03 0.921E+02 -.485E+02 -.108E+03 -.938E+02 0.175E+01 0.435E+00 0.162E+01 0.188E-03 -.278E-03 -.106E-03
0.641E+02 0.118E+03 -.105E+03 -.658E+02 -.118E+03 0.107E+03 0.153E+01 0.173E+00 -.188E+01 0.950E-04 -.769E-04 0.851E-04
-.796E+02 -.657E+02 0.262E+03 0.116E+03 0.632E+02 -.273E+03 -.361E+02 0.249E+01 0.104E+02 -.359E-04 -.783E-04 0.355E-05
0.844E+02 -.556E+02 -.103E+03 -.913E+02 0.527E+02 0.121E+03 0.693E+01 0.289E+01 -.178E+02 -.146E-03 -.602E-04 0.130E-03
0.697E+02 -.111E+03 0.243E+03 -.359E+02 0.102E+03 -.242E+03 -.338E+02 0.877E+01 -.170E+01 0.436E-04 -.164E-03 0.155E-04
0.239E+03 -.228E+03 -.516E+02 -.223E+03 0.262E+03 0.429E+02 -.158E+02 -.332E+02 0.865E+01 0.839E-04 -.623E-04 0.130E-03
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0.855E+01 0.510E+02 -.677E+01 -.873E+01 -.527E+02 0.722E+01 0.255E+00 0.167E+01 -.479E+00 -.282E-03 -.190E-03 0.155E-03
0.104E+03 0.417E+02 -.206E+03 -.103E+03 -.570E+02 0.209E+03 -.108E+01 0.153E+02 -.318E+01 -.110E-03 -.148E-04 0.224E-03
0.530E+02 -.117E+03 0.829E+02 -.662E+02 0.117E+03 -.869E+02 0.122E+02 -.265E+00 0.344E+01 0.293E-03 -.315E-04 0.487E-07
-.526E+02 0.136E+03 0.467E-01 0.515E+02 -.137E+03 0.227E+00 0.107E+01 0.863E+00 -.127E+00 0.179E-03 -.278E-03 -.245E-04
-.762E+02 0.819E+02 -.216E+03 0.630E+02 -.872E+02 0.222E+03 0.133E+02 0.526E+01 -.563E+01 0.234E-04 -.694E-04 -.707E-04
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0.449E+02 0.278E+02 -.719E+02 -.465E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.113E-04 -.675E-05 0.425E-04
0.102E+02 -.738E+02 -.428E+02 -.904E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.258E-05 -.213E-05 0.337E-04
0.464E+02 -.461E+02 0.776E+02 -.526E+02 0.494E+02 -.815E+02 0.615E+01 -.333E+01 0.394E+01 -.413E-04 0.898E-05 -.376E-04
0.276E+02 0.633E+02 -.495E+02 -.283E+02 -.656E+02 0.543E+02 0.715E+00 0.228E+01 -.482E+01 0.551E-05 -.256E-04 0.332E-04
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0.503E+02 0.583E+02 0.413E+02 -.541E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 -.751E-05 -.254E-04 -.171E-04
0.725E+02 0.144E+02 0.468E+02 -.764E+02 -.138E+02 -.505E+02 0.388E+01 -.547E+00 0.367E+01 0.258E-04 -.212E-05 0.167E-04
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.112E-04 0.174E-04 -.185E-05
0.374E+01 0.677E+02 0.278E+02 -.483E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.101E-04 0.208E-04 0.428E-05
0.650E+02 -.602E+02 0.934E+02 -.696E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 -.222E-05 -.139E-04 -.232E-04
0.114E+03 0.307E+00 -.450E+02 -.121E+03 -.218E+01 0.484E+02 0.735E+01 0.187E+01 -.337E+01 0.364E-04 -.345E-06 0.156E-04
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0.104E+02 -.630E+02 -.274E+02 -.104E+02 0.654E+02 0.292E+02 0.638E-01 -.244E+01 -.189E+01 -.374E-04 0.110E-04 0.345E-04
-.697E+01 0.417E+02 -.889E+01 0.845E+01 -.438E+02 0.105E+02 -.146E+01 0.215E+01 -.160E+01 0.387E-04 -.897E-04 0.223E-04
-.296E+01 0.231E+02 0.588E+02 0.309E+01 -.238E+02 -.618E+02 -.109E+00 0.724E+00 0.299E+01 0.133E-04 -.601E-04 -.792E-04
0.279E+02 0.603E+02 -.195E+01 -.298E+02 -.624E+02 0.705E+00 0.194E+01 0.204E+01 0.124E+01 -.523E-05 -.244E-04 0.289E-04
-.139E+02 0.447E+02 -.333E+02 0.163E+02 -.461E+02 0.345E+02 -.246E+01 0.146E+01 -.124E+01 -.216E-04 -.260E-04 0.267E-04
0.875E+02 -.191E+02 -.267E+02 -.942E+02 0.213E+02 0.256E+02 0.674E+01 -.224E+01 0.112E+01 0.284E-04 -.109E-04 0.323E-04
-.172E+02 -.431E+02 -.796E+02 0.206E+02 0.473E+02 0.844E+02 -.338E+01 -.419E+01 -.473E+01 -.346E-04 -.230E-04 -.807E-05
-.328E+02 -.382E+02 0.750E+02 0.376E+02 0.404E+02 -.799E+02 -.478E+01 -.215E+01 0.498E+01 0.125E-03 0.491E-04 -.142E-03
0.142E+02 -.548E+02 -.593E+02 -.136E+02 0.582E+02 0.653E+02 -.116E+01 -.325E+01 -.642E+01 0.262E-04 0.751E-04 0.144E-03
-.223E+02 -.112E+02 -.862E+02 0.217E+02 0.113E+02 0.915E+02 0.553E+00 -.103E+00 -.523E+01 -.198E-05 -.711E-05 0.267E-04
-.955E+02 0.157E+02 -.786E+01 0.100E+03 -.175E+02 0.701E+01 -.489E+01 0.182E+01 0.844E+00 -.894E-05 -.204E-04 -.548E-05
-.384E+02 -.639E+02 0.757E+02 0.414E+02 0.708E+02 -.786E+02 -.298E+01 -.689E+01 0.288E+01 0.412E-04 0.271E-04 -.564E-04
0.989E+01 -.618E+01 -.849E+02 -.983E+01 0.523E+01 0.902E+02 0.311E-01 0.101E+01 -.525E+01 0.198E-04 -.969E-05 0.888E-04
0.254E+02 0.239E+02 -.333E+01 -.277E+02 -.278E+02 0.134E+01 0.322E+01 0.374E+01 0.240E+01 0.688E-04 -.380E-04 0.582E-04
0.352E+02 -.721E+02 -.129E+02 -.372E+02 0.770E+02 0.122E+02 0.206E+01 -.484E+01 0.743E+00 0.198E-04 0.489E-04 0.399E-04
0.103E+02 -.827E+02 0.140E+02 -.105E+02 0.877E+02 -.161E+02 0.166E+00 -.493E+01 0.213E+01 0.207E-05 -.724E-04 0.397E-04
0.327E+01 -.364E+02 -.737E+02 -.304E+01 0.369E+02 0.791E+02 -.232E+00 -.559E+00 -.533E+01 0.632E-06 -.228E-04 0.803E-05
0.610E+02 -.166E+02 -.376E+00 -.658E+02 0.143E+02 -.728E+00 0.474E+01 0.232E+01 0.111E+01 0.418E-04 0.128E-05 0.278E-04
-.367E+02 -.895E+02 0.871E+02 0.387E+02 0.958E+02 -.922E+02 -.206E+01 -.627E+01 0.505E+01 0.283E-05 -.432E-04 -.358E-04
-.382E+02 -.906E+02 -.710E+02 0.385E+02 0.967E+02 0.767E+02 -.334E+00 -.605E+01 -.568E+01 -.841E-05 -.366E-04 0.157E-04
-.487E+02 0.155E+02 0.518E+02 0.495E+02 -.157E+02 -.548E+02 -.725E+00 0.164E+00 0.299E+01 0.956E-05 -.291E-04 0.946E-06
-.732E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.210E+02 -.244E+01 0.847E+00 -.170E+01 -.143E-04 -.241E-04 -.120E-04
0.358E+02 0.468E+02 0.980E+00 -.384E+02 -.482E+02 0.350E-02 0.262E+01 0.134E+01 -.979E+00 0.474E-04 -.183E-04 -.130E-04
0.505E+01 0.316E+01 0.544E+02 -.559E+01 -.137E+01 -.569E+02 0.536E+00 -.178E+01 0.249E+01 0.396E-04 -.518E-04 0.115E-04
0.324E+02 -.425E+00 -.312E+02 -.347E+02 0.242E+01 0.314E+02 0.233E+01 -.201E+01 -.173E+00 0.387E-04 -.361E-04 0.221E-04
0.165E+02 0.593E+02 -.258E+02 -.176E+02 -.621E+02 0.262E+02 0.111E+01 0.286E+01 -.378E+00 0.324E-04 0.921E-05 -.291E-04
-.305E+02 -.575E+02 -.562E+02 0.318E+02 0.644E+02 0.579E+02 -.133E+01 -.689E+01 -.167E+01 -.738E-05 -.566E-04 -.173E-04
-.774E+02 0.579E+02 -.454E+02 0.831E+02 -.620E+02 0.469E+02 -.569E+01 0.416E+01 -.147E+01 -.386E-04 0.250E-04 -.393E-04
-.714E+02 0.124E+02 0.652E+02 0.766E+02 -.108E+02 -.700E+02 -.514E+01 -.153E+01 0.477E+01 -.111E-03 0.429E-05 0.116E-03
-.362E+02 0.840E+02 -.328E+02 0.381E+02 -.894E+02 0.370E+02 -.195E+01 0.537E+01 -.430E+01 -.526E-04 0.156E-03 -.696E-04
-----------------------------------------------------------------------------------------------
0.401E+02 -.598E+02 -.319E+02 -.114E-12 -.327E-12 -.995E-13 -.402E+02 0.598E+02 0.319E+02 0.104E-02 -.328E-02 0.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53962 10.52651 4.96097 -0.016390 0.005842 0.002067
8.09859 7.92325 4.22807 -0.005219 0.008227 -0.006037
4.19264 9.10246 3.47971 -0.003304 0.002381 0.001366
19.26629 12.78957 7.22961 0.024482 -0.015941 -0.030243
16.36851 11.63564 7.24600 0.665965 -0.017327 0.561972
17.76801 15.53131 7.22732 0.006945 0.008032 0.001655
8.15785 9.78721 4.33321 0.005404 0.005383 0.020363
5.13843 10.69702 3.74643 0.001959 0.004061 -0.004145
10.90115 10.77076 5.47421 0.008422 -0.019757 0.001951
13.57699 9.48213 5.48626 -0.312562 -0.037226 -0.170239
11.33196 8.42889 7.34073 -0.056287 0.049831 0.068931
18.08152 11.51275 6.51059 0.044424 0.023953 0.151435
19.19525 14.52229 6.55659 0.024558 0.005671 0.018639
18.99089 8.46042 6.45628 -0.042030 -0.058891 -0.028937
17.04410 6.43260 5.40040 0.087335 -0.149609 -0.036068
16.89120 7.35067 8.32591 -0.149305 -0.025736 -0.245580
8.53657 10.45149 2.86713 -0.015359 -0.015876 -0.009785
9.35617 10.19256 5.39851 0.008100 0.017275 -0.013489
5.87354 11.21287 2.33187 -0.004049 0.018282 -0.007198
4.07808 11.92038 4.14886 -0.002304 -0.021475 0.011017
18.01354 11.67833 4.86589 -0.074867 -0.016210 -0.028149
18.67207 10.01757 6.87465 -0.007613 0.060524 0.008588
19.06564 14.30765 4.89982 -0.006334 -0.016439 -0.009953
20.62466 15.34943 6.79174 -0.023831 -0.003379 -0.004119
11.94353 9.51262 6.09874 0.071464 0.009339 -0.022299
10.45856 9.18557 8.62183 0.013975 -0.027928 -0.015535
14.23615 11.07682 5.57905 -0.941159 -0.209396 -0.562160
17.63080 7.41649 6.72801 0.036649 0.069636 0.146767
17.94700 7.72566 9.62984 0.108137 0.021270 0.054103
18.09564 5.17866 4.84149 -0.056240 0.030712 -0.002465
6.19106 9.95466 5.83859 0.004671 0.001052 -0.009131
6.77403 11.54329 5.32401 0.007452 -0.000837 -0.006066
7.76909 10.85121 2.40601 0.007765 -0.001094 -0.003754
7.94391 7.46458 5.21639 0.001157 -0.004158 -0.007404
9.05036 7.54381 3.82610 0.000059 -0.008202 0.005338
7.29530 7.58133 3.55737 0.003188 0.001188 0.005907
3.39697 9.22568 2.72898 0.000353 0.004336 -0.001005
3.72665 8.74716 4.41227 -0.002535 0.001589 0.003191
4.86486 8.30649 3.12532 0.001465 -0.002017 0.000512
5.31921 11.67511 1.68325 0.000820 -0.002742 0.007294
3.22676 11.67283 4.54048 0.006108 -0.003504 0.000569
11.39310 11.17053 4.12519 -0.003415 0.004160 0.014224
10.86721 11.94848 6.39058 0.002876 -0.006583 -0.009281
14.29729 8.43354 6.27550 0.022636 0.050119 -0.007392
13.63999 9.13562 4.03397 0.025666 -0.012973 0.017879
10.38739 7.44550 6.73685 0.006553 -0.001359 -0.005402
12.51597 7.74420 7.93049 0.012748 -0.006476 -0.011338
9.50987 9.51476 8.45783 0.008577 -0.000293 -0.002349
10.93929 9.79285 9.28232 -0.015586 -0.006356 -0.016274
14.92190 11.37509 4.88812 -0.001567 0.047488 -0.015317
14.41064 11.51928 6.47848 -0.632811 0.124356 -0.420803
19.14210 12.82037 8.32574 -0.001871 -0.003267 -0.004554
20.28811 12.41306 7.04271 0.005721 0.016656 -0.000096
18.38252 12.52558 4.53885 0.010534 0.024864 -0.011519
16.37393 11.43614 8.32820 0.093820 0.064374 0.055202
15.70609 10.89673 6.76935 0.953805 -0.092538 0.417483
15.93589 12.63512 7.08375 0.049217 0.046701 0.024092
17.74564 16.54009 6.78674 -0.001800 -0.002764 -0.001718
17.82996 15.64181 8.32128 -0.001204 0.001078 0.004438
16.80616 15.04796 6.99931 -0.004982 0.005158 0.001145
19.30720 15.05515 4.33053 0.002242 0.004509 -0.006644
20.63452 16.05044 7.46098 0.000634 0.001642 -0.001939
19.33727 8.35909 5.00532 0.003942 0.009206 0.004793
20.16620 8.05270 7.27804 0.010552 0.009436 0.015393
15.79102 5.79186 5.89376 0.002051 0.015317 0.004281
16.79942 7.28957 4.20675 -0.006273 0.016406 -0.001222
15.77553 8.33847 8.41829 0.030092 -0.010938 0.053816
16.37451 5.96264 8.50119 0.012116 -0.004879 0.027435
18.14458 8.69749 9.85429 -0.004594 0.012922 0.017524
18.75741 7.14348 9.82619 0.020247 -0.011465 0.021407
18.83423 5.39964 4.17778 -0.008717 0.003013 0.003288
18.38233 4.42309 5.46026 -0.012679 0.011647 -0.014454
-----------------------------------------------------------------------------------
total drift: -0.041242 -0.022839 -0.000864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9135200726 eV
energy without entropy= -382.9531317115 energy(sigma->0) = -382.92672395
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.177
5 0.676 1.514 0.017 2.208
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.678 0.985 0.238 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.336 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.236 1.895
16 0.680 0.980 0.236 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.950 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.241 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.236 0.014 3.212
27 0.968 2.242 0.014 3.224
28 0.974 2.196 0.006 3.176
29 0.963 2.238 0.014 3.215
30 0.963 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 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 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 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.003 0.000 0.163
57 0.163 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 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.92
total amount of memory used by VASP MPI-rank0 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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): 701.903
User time (sec): 625.419
System time (sec): 76.484
Elapsed time (sec): 703.871
Maximum memory used (kb): 1307916.
Average memory used (kb): N/A
Minor page faults: 438829
Major page faults: 0
Voluntary context switches: 12523