iterations/neb0_image07_iter20_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:24:00
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.218 0.526 0.331- 31 1.10 32 1.11 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 0.233- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.548 0.583 0.488- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.473 0.364- 45 1.50 44 1.50 27 1.73 25 1.75
11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.604 0.576 0.434- 22 1.65 21 1.65 4 1.86 5 1.86
13 0.640 0.726 0.436- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.568 0.322 0.359- 66 1.48 65 1.49 30 1.73 28 1.75
16 0.563 0.368 0.555- 68 1.49 67 1.50 29 1.72 28 1.77
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.360- 7 1.65 9 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.599 0.584 0.325- 54 0.98 12 1.65
22 0.622 0.501 0.458- 14 1.64 12 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.67
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.407- 10 1.75 9 1.75 11 1.75
26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.73
27 0.470 0.555 0.365- 51 1.02 50 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.74 15 1.75 16 1.77
29 0.598 0.386 0.641- 70 1.01 69 1.01 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.11
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.244 0.379 0.238- 2 1.10
37 0.114 0.461 0.182- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.303- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.49
44 0.477 0.423 0.418- 10 1.50
45 0.455 0.455 0.267- 10 1.50
46 0.347 0.372 0.450- 11 1.49
47 0.418 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 0.496 0.568 0.326- 27 1.02
51 0.475 0.577 0.426- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.677 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.547 0.573 0.560- 5 1.10
56 0.529 0.543 0.456- 5 1.10
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.687 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.560 0.364 0.280- 15 1.48
67 0.526 0.417 0.561- 16 1.50
68 0.545 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.01
70 0.625 0.357 0.655- 29 1.01
71 0.627 0.270 0.278- 30 1.02
72 0.612 0.221 0.363- 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)
0.218323330 0.526297160 0.331238970
0.270300550 0.396125070 0.282466510
0.140095750 0.455063750 0.232530020
0.642746720 0.640029470 0.481368150
0.548178200 0.583220730 0.487822800
0.591943060 0.776611620 0.481298390
0.272253400 0.489326760 0.289478330
0.171635660 0.534763970 0.250262040
0.363625780 0.538674510 0.365323560
0.451765810 0.473214450 0.364125810
0.377923160 0.421104930 0.490245870
0.604039680 0.576379950 0.434313910
0.639552430 0.726318090 0.436399670
0.632780710 0.422955990 0.429916600
0.567807430 0.321739040 0.359463970
0.562769910 0.367502360 0.554851930
0.284813850 0.522269860 0.191556470
0.312125370 0.509713040 0.360345140
0.196123310 0.560765900 0.156016270
0.136262500 0.595849700 0.277326810
0.599498060 0.584310680 0.325049580
0.622327350 0.500786570 0.457694590
0.635181450 0.715372960 0.326063520
0.687138180 0.767665840 0.452135860
0.397687640 0.475141150 0.407486970
0.348868790 0.459143020 0.575605020
0.470042890 0.555040890 0.364846490
0.587334220 0.370791220 0.447794660
0.598124540 0.386365620 0.641140120
0.602733860 0.258806540 0.321906450
0.206713480 0.497673400 0.389731160
0.226192210 0.577136950 0.355416920
0.259340190 0.542501540 0.160859750
0.265136010 0.373096050 0.348266090
0.302013180 0.377063880 0.255705700
0.243524920 0.379039880 0.237760740
0.113583410 0.461267920 0.182486670
0.124556010 0.437345220 0.294721630
0.162493990 0.415248400 0.208937060
0.177603160 0.583732330 0.112772280
0.107883640 0.583466480 0.303343200
0.380050190 0.558449290 0.275606180
0.362639420 0.597293560 0.426577140
0.476885390 0.422713340 0.418133380
0.454852520 0.455183500 0.267481240
0.346607510 0.372196560 0.449722430
0.417559090 0.387178070 0.529088940
0.317245980 0.475711590 0.564350740
0.364945020 0.489660140 0.619453670
0.496496740 0.567755120 0.325513210
0.474749510 0.576606960 0.425670480
0.637778690 0.640994470 0.554200040
0.676580860 0.621099070 0.469003990
0.612191860 0.626046100 0.302237060
0.547052550 0.573023820 0.559998860
0.529312520 0.542738870 0.456118130
0.531893700 0.631147260 0.473069830
0.591191020 0.827042640 0.451865500
0.593983360 0.782185150 0.554238270
0.559863360 0.752541550 0.466107460
0.643219840 0.752758550 0.288110680
0.687478300 0.802664560 0.496846140
0.644208710 0.418084900 0.333220500
0.671905640 0.402809020 0.484732630
0.526122560 0.289726550 0.392406700
0.559671830 0.364472760 0.280184520
0.525520140 0.417052240 0.561335280
0.545485160 0.298109570 0.566280270
0.604413020 0.434689550 0.656411880
0.624849650 0.357348490 0.654588920
0.627497740 0.270078840 0.277769170
0.612382170 0.221017970 0.363409180
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)
0.21832333 0.52629716 0.33123897
0.27030055 0.39612507 0.28246651
0.14009575 0.45506375 0.23253002
0.64274672 0.64002947 0.48136815
0.54817820 0.58322073 0.48782280
0.59194306 0.77661162 0.48129839
0.27225340 0.48932676 0.28947833
0.17163566 0.53476397 0.25026204
0.36362578 0.53867451 0.36532356
0.45176581 0.47321445 0.36412581
0.37792316 0.42110493 0.49024587
0.60403968 0.57637995 0.43431391
0.63955243 0.72631809 0.43639967
0.63278071 0.42295599 0.42991660
0.56780743 0.32173904 0.35946397
0.56276991 0.36750236 0.55485193
0.28481385 0.52226986 0.19155647
0.31212537 0.50971304 0.36034514
0.19612331 0.56076590 0.15601627
0.13626250 0.59584970 0.27732681
0.59949806 0.58431068 0.32504958
0.62232735 0.50078657 0.45769459
0.63518145 0.71537296 0.32606352
0.68713818 0.76766584 0.45213586
0.39768764 0.47514115 0.40748697
0.34886879 0.45914302 0.57560502
0.47004289 0.55504089 0.36484649
0.58733422 0.37079122 0.44779466
0.59812454 0.38636562 0.64114012
0.60273386 0.25880654 0.32190645
0.20671348 0.49767340 0.38973116
0.22619221 0.57713695 0.35541692
0.25934019 0.54250154 0.16085975
0.26513601 0.37309605 0.34826609
0.30201318 0.37706388 0.25570570
0.24352492 0.37903988 0.23776074
0.11358341 0.46126792 0.18248667
0.12455601 0.43734522 0.29472163
0.16249399 0.41524840 0.20893706
0.17760316 0.58373233 0.11277228
0.10788364 0.58346648 0.30334320
0.38005019 0.55844929 0.27560618
0.36263942 0.59729356 0.42657714
0.47688539 0.42271334 0.41813338
0.45485252 0.45518350 0.26748124
0.34660751 0.37219656 0.44972243
0.41755909 0.38717807 0.52908894
0.31724598 0.47571159 0.56435074
0.36494502 0.48966014 0.61945367
0.49649674 0.56775512 0.32551321
0.47474951 0.57660696 0.42567048
0.63777869 0.64099447 0.55420004
0.67658086 0.62109907 0.46900399
0.61219186 0.62604610 0.30223706
0.54705255 0.57302382 0.55999886
0.52931252 0.54273887 0.45611813
0.53189370 0.63114726 0.47306983
0.59119102 0.82704264 0.45186550
0.59398336 0.78218515 0.55423827
0.55986336 0.75254155 0.46610746
0.64321984 0.75275855 0.28811068
0.68747830 0.80266456 0.49684614
0.64420871 0.41808490 0.33322050
0.67190564 0.40280902 0.48473263
0.52612256 0.28972655 0.39240670
0.55967183 0.36447276 0.28018452
0.52552014 0.41705224 0.56133528
0.54548516 0.29810957 0.56628027
0.60441302 0.43468955 0.65641188
0.62484965 0.35734849 0.65458892
0.62749774 0.27007884 0.27776917
0.61238217 0.22101797 0.36340918
position of ions in cartesian coordinates (Angst):
6.54969990 10.52594320 4.96858455
8.10901650 7.92250140 4.23699765
4.20287250 9.10127500 3.48795030
19.28240160 12.80058940 7.22052225
16.44534600 11.66441460 7.31734200
17.75829180 15.53223240 7.21947585
8.16760200 9.78653520 4.34217495
5.14906980 10.69527940 3.75393060
10.90877340 10.77349020 5.47985340
13.55297430 9.46428900 5.46188715
11.33769480 8.42209860 7.35368805
18.12119040 11.52759900 6.51470865
19.18657290 14.52636180 6.54599505
18.98342130 8.45911980 6.44874900
17.03422290 6.43478080 5.39195955
16.88309730 7.35004720 8.32277895
8.54441550 10.44539720 2.87334705
9.36376110 10.19426080 5.40517710
5.88369930 11.21531800 2.34024405
4.08787500 11.91699400 4.15990215
17.98494180 11.68621360 4.87574370
18.66982050 10.01573140 6.86541885
19.05544350 14.30745920 4.89095280
20.61414540 15.35331680 6.78203790
11.93062920 9.50282300 6.11230455
10.46606370 9.18286040 8.63407530
14.10128670 11.10081780 5.47269735
17.62002660 7.41582440 6.71691990
17.94373620 7.72731240 9.61710180
18.08201580 5.17613080 4.82859675
6.20140440 9.95346800 5.84596740
6.78576630 11.54273900 5.33125380
7.78020570 10.85003080 2.41289625
7.95408030 7.46192100 5.22399135
9.06039540 7.54127760 3.83558550
7.30574760 7.58079760 3.56641110
3.40750230 9.22535840 2.73730005
3.73668030 8.74690440 4.42082445
4.87481970 8.30496800 3.13405590
5.32809480 11.67464660 1.69158420
3.23650920 11.66932960 4.55014800
11.40150570 11.16898580 4.13409270
10.87918260 11.94587120 6.39865710
14.30656170 8.45426680 6.27200070
13.64557560 9.10367000 4.01221860
10.39822530 7.44393120 6.74583645
12.52677270 7.74356140 7.93633410
9.51737940 9.51423180 8.46526110
10.94835060 9.79320280 9.29180505
14.89490220 11.35510240 4.88269815
14.24248530 11.53213920 6.38505720
19.13336070 12.81988940 8.31300060
20.29742580 12.42198140 7.03505985
18.36575580 12.52092200 4.53355590
16.41157650 11.46047640 8.39998290
15.87937560 10.85477740 6.84177195
15.95681100 12.62294520 7.09604745
17.73573060 16.54085280 6.77798250
17.81950080 15.64370300 8.31357405
16.79590080 15.05083100 6.99161190
19.29659520 15.05517100 4.32166020
20.62434900 16.05329120 7.45269210
19.32626130 8.36169800 4.99830750
20.15716920 8.05618040 7.27098945
15.78367680 5.79453100 5.88610050
16.79015490 7.28945520 4.20276780
15.76560420 8.34104480 8.42002920
16.36455480 5.96219140 8.49420405
18.13239060 8.69379100 9.84617820
18.74548950 7.14696980 9.81883380
18.82493220 5.40157680 4.16653755
18.37146510 4.42035940 5.45113770
--------------------------------------------------------------------------------------------------------
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 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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 2402
Maximum index for augmentation-charges 1419 (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) : 0.1451716E+04 (-0.4423993E+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 = 15088.57409387
-Hartree energ DENC = -20603.24646513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40648397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02625527
eigenvalues EBANDS = -1103.84210017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.71570945 eV
energy without entropy = 1451.74196472 energy(sigma->0) = 1451.72446121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223392E+04 (-0.1147317E+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 = 15088.57409387
-Hartree energ DENC = -20603.24646513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40648397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05245675
eigenvalues EBANDS = -2327.31271116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.32381049 eV
energy without entropy = 228.27135374 energy(sigma->0) = 228.30632491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5897160E+03 (-0.5862618E+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 = 15088.57409387
-Hartree energ DENC = -20603.24646513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40648397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02573847
eigenvalues EBANDS = -2917.00200860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.39220524 eV
energy without entropy = -361.41794371 energy(sigma->0) = -361.40078473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7156894E+02 (-0.7130171E+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 = 15088.57409387
-Hartree energ DENC = -20603.24646513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40648397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03802931
eigenvalues EBANDS = -2988.58324003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.96114583 eV
energy without entropy = -432.99917514 energy(sigma->0) = -432.97382227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1617626E+01 (-0.1614990E+01)
number of electron 183.9999978 magnetization
augmentation part 8.2811271 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -20603.24646513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40648397
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03853135
eigenvalues EBANDS = -2990.20136778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.57877154 eV
energy without entropy = -434.61730289 energy(sigma->0) = -434.59161532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4580850E+02 (-0.1475015E+02)
number of electron 183.9999974 magnetization
augmentation part 6.3893260 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21031.25973003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.63307806
PAW double counting = 10140.24801194 -9994.75948722
entropy T*S EENTRO = 0.03270023
eigenvalues EBANDS = -2536.48064692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.77027447 eV
energy without entropy = -388.80297470 energy(sigma->0) = -388.78117455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3462961E+01 (-0.1299612E+01)
number of electron 183.9999974 magnetization
augmentation part 6.0997065 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
1.2906 1.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21174.39218696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.81586761
PAW double counting = 15072.02181500 -14927.26483669
entropy T*S EENTRO = 0.01613202
eigenvalues EBANDS = -2397.31990428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.30731383 eV
energy without entropy = -385.32344585 energy(sigma->0) = -385.31269117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1461284E+01 (-0.1806867E+00)
number of electron 183.9999973 magnetization
augmentation part 6.1927850 magnetization
Broyden mixing:
rms(total) = 0.42422E+00 rms(broyden)= 0.42417E+00
rms(prec ) = 0.44338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
2.2942 1.0793 1.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21248.56467566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.79372759
PAW double counting = 17315.16211343 -17170.61948081
entropy T*S EENTRO = 0.04181058
eigenvalues EBANDS = -2325.47532449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84602988 eV
energy without entropy = -383.88784047 energy(sigma->0) = -383.85996674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5457985E+00 (-0.8949670E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1679852 magnetization
Broyden mixing:
rms(total) = 0.99956E-01 rms(broyden)= 0.99850E-01
rms(prec ) = 0.11978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
2.3136 1.0098 1.0098 1.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21334.01360669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98139426
PAW double counting = 19009.88840834 -18865.65316881
entropy T*S EENTRO = 0.02759291
eigenvalues EBANDS = -2243.34665087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30023139 eV
energy without entropy = -383.32782430 energy(sigma->0) = -383.30942902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5592755E-01 (-0.1250533E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1560360 magnetization
Broyden mixing:
rms(total) = 0.85606E-01 rms(broyden)= 0.85531E-01
rms(prec ) = 0.10314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.3023 1.1907 0.9174 0.8877 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21352.68666242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46450156
PAW double counting = 19068.38271172 -18924.11780080
entropy T*S EENTRO = 0.03855543
eigenvalues EBANDS = -2225.14140880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24430384 eV
energy without entropy = -383.28285927 energy(sigma->0) = -383.25715565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2469667E-01 (-0.1497992E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1546333 magnetization
Broyden mixing:
rms(total) = 0.76800E-01 rms(broyden)= 0.76645E-01
rms(prec ) = 0.91666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.1865 1.6577 1.1214 1.1214 0.8506 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21362.72790593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62953580
PAW double counting = 19071.32423325 -18927.02112637
entropy T*S EENTRO = 0.04111404
eigenvalues EBANDS = -2215.28125743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21960717 eV
energy without entropy = -383.26072121 energy(sigma->0) = -383.23331185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1947507E-01 (-0.1267746E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1548414 magnetization
Broyden mixing:
rms(total) = 0.91346E-01 rms(broyden)= 0.91211E-01
rms(prec ) = 0.10558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.0572 2.0572 1.0806 1.0806 0.6500 0.6500 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21379.52337007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88992732
PAW double counting = 19056.74168088 -18912.37716452
entropy T*S EENTRO = 0.04125477
eigenvalues EBANDS = -2198.78825995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20013210 eV
energy without entropy = -383.24138687 energy(sigma->0) = -383.21388369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1469684E-01 (-0.1836297E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1547434 magnetization
Broyden mixing:
rms(total) = 0.41302E-01 rms(broyden)= 0.40915E-01
rms(prec ) = 0.54670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
2.4420 2.4420 1.1100 1.1100 0.9074 0.5696 0.4702 0.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21386.26439074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00411570
PAW double counting = 19051.25088010 -18906.87590123
entropy T*S EENTRO = 0.04146903
eigenvalues EBANDS = -2192.15740759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18543526 eV
energy without entropy = -383.22690429 energy(sigma->0) = -383.19925827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1005821E-01 (-0.2229578E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1510246 magnetization
Broyden mixing:
rms(total) = 0.32993E-01 rms(broyden)= 0.32901E-01
rms(prec ) = 0.42606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
2.6751 2.6751 1.1110 1.1110 0.9013 0.9013 0.8157 0.4129 0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21404.34906592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30096485
PAW double counting = 19048.80943581 -18904.40019460
entropy T*S EENTRO = 0.03991527
eigenvalues EBANDS = -2174.39223193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17537705 eV
energy without entropy = -383.21529232 energy(sigma->0) = -383.18868214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1092859E-02 (-0.1439687E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1489978 magnetization
Broyden mixing:
rms(total) = 0.16786E-01 rms(broyden)= 0.16755E-01
rms(prec ) = 0.24082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
3.2745 2.5276 1.1679 1.1679 0.9882 0.9882 1.0086 0.6079 0.4247 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21417.29861280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46874535
PAW double counting = 19034.96798874 -18890.54366043
entropy T*S EENTRO = 0.03956990
eigenvalues EBANDS = -2161.62630013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17646990 eV
energy without entropy = -383.21603981 energy(sigma->0) = -383.18965987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8133439E-02 (-0.4708572E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1481300 magnetization
Broyden mixing:
rms(total) = 0.14662E-01 rms(broyden)= 0.14648E-01
rms(prec ) = 0.19431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
4.3535 2.4913 2.0962 1.1344 1.1344 0.9258 0.9258 0.9844 0.5922 0.4246
0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21427.40528541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54930884
PAW double counting = 19010.35210807 -18865.91479895
entropy T*S EENTRO = 0.03931893
eigenvalues EBANDS = -2151.62105429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18460334 eV
energy without entropy = -383.22392227 energy(sigma->0) = -383.19770965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1311190E-01 (-0.6716019E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1482771 magnetization
Broyden mixing:
rms(total) = 0.14959E-01 rms(broyden)= 0.14898E-01
rms(prec ) = 0.17221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
4.7817 2.4457 2.4281 0.9621 0.9621 1.1326 1.1326 0.9940 0.7488 0.6581
0.4255 0.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21438.89784258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62544268
PAW double counting = 18991.69963525 -18847.25714854
entropy T*S EENTRO = 0.03988196
eigenvalues EBANDS = -2140.22348347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19771524 eV
energy without entropy = -383.23759720 energy(sigma->0) = -383.21100923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7273587E-02 (-0.2060722E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1483559 magnetization
Broyden mixing:
rms(total) = 0.92252E-02 rms(broyden)= 0.92205E-02
rms(prec ) = 0.10528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
5.0606 2.4733 2.4733 1.0680 1.0680 1.1273 1.1273 0.9953 0.7535 0.7535
0.4244 0.4244 0.5254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21441.74762734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63585403
PAW double counting = 18993.20370575 -18848.76262677
entropy T*S EENTRO = 0.03947122
eigenvalues EBANDS = -2137.38956519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20498883 eV
energy without entropy = -383.24446005 energy(sigma->0) = -383.21814590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5591153E-02 (-0.4232199E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1479210 magnetization
Broyden mixing:
rms(total) = 0.70741E-02 rms(broyden)= 0.70733E-02
rms(prec ) = 0.82061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
5.8570 2.7653 2.5007 1.2899 1.2899 1.1541 0.9229 0.9229 0.9787 0.9787
0.7534 0.4252 0.4252 0.5956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21443.09805843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63733436
PAW double counting = 18998.99139767 -18854.55115199
entropy T*S EENTRO = 0.03947668
eigenvalues EBANDS = -2136.04537774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21057998 eV
energy without entropy = -383.25005667 energy(sigma->0) = -383.22373888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7199884E-02 (-0.5581661E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1479087 magnetization
Broyden mixing:
rms(total) = 0.24951E-02 rms(broyden)= 0.24720E-02
rms(prec ) = 0.32767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
6.5357 2.9730 2.3428 1.9483 1.1776 1.1776 1.0648 1.0648 0.8735 0.8735
0.4252 0.4252 0.8712 0.7532 0.5909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21444.80737211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63096327
PAW double counting = 19005.78047863 -18861.33902560
entropy T*S EENTRO = 0.03937017
eigenvalues EBANDS = -2134.33799370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21777987 eV
energy without entropy = -383.25715004 energy(sigma->0) = -383.23090326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4859309E-02 (-0.3244347E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1479267 magnetization
Broyden mixing:
rms(total) = 0.33671E-02 rms(broyden)= 0.33600E-02
rms(prec ) = 0.38759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
6.7403 3.3098 2.2375 2.2375 1.3023 1.3023 1.0370 1.0370 0.9552 0.9552
0.9059 0.9059 0.7958 0.4252 0.4252 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21445.44090395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62179582
PAW double counting = 19008.92702340 -18864.48397393
entropy T*S EENTRO = 0.03927828
eigenvalues EBANDS = -2133.70165826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22263918 eV
energy without entropy = -383.26191746 energy(sigma->0) = -383.23573194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3116308E-02 (-0.1611110E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1477605 magnetization
Broyden mixing:
rms(total) = 0.17408E-02 rms(broyden)= 0.17371E-02
rms(prec ) = 0.20390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
7.4535 3.9017 2.4303 2.4303 1.3180 1.3180 1.0851 1.0851 1.0022 1.0022
1.0008 0.8855 0.8855 0.7518 0.5895 0.4252 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21445.77917199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61836557
PAW double counting = 19011.62087233 -18867.17826593
entropy T*S EENTRO = 0.03930235
eigenvalues EBANDS = -2133.36265728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22575548 eV
energy without entropy = -383.26505783 energy(sigma->0) = -383.23885627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1695157E-02 (-0.8523985E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1476124 magnetization
Broyden mixing:
rms(total) = 0.87743E-03 rms(broyden)= 0.87398E-03
rms(prec ) = 0.10530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6929
7.6671 4.3572 2.4736 2.4736 1.6220 1.6220 0.9887 0.9887 1.1905 1.1105
1.1105 0.8814 0.8814 0.8872 0.7782 0.4252 0.4252 0.5891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21446.02610970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61576735
PAW double counting = 19011.67471941 -18867.23214701
entropy T*S EENTRO = 0.03929217
eigenvalues EBANDS = -2133.11477233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22745064 eV
energy without entropy = -383.26674281 energy(sigma->0) = -383.24054803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.9081395E-03 (-0.3291250E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1476427 magnetization
Broyden mixing:
rms(total) = 0.47621E-03 rms(broyden)= 0.47558E-03
rms(prec ) = 0.59666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
8.2062 4.7055 2.5959 2.5959 1.6380 1.6380 1.1867 1.1867 1.2490 1.0041
1.0041 0.8749 0.8749 0.9269 0.9269 0.4252 0.4252 0.7607 0.5891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21446.09457938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61418744
PAW double counting = 19009.91836471 -18865.47588292
entropy T*S EENTRO = 0.03928043
eigenvalues EBANDS = -2133.04552853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22835878 eV
energy without entropy = -383.26763921 energy(sigma->0) = -383.24145226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3766544E-03 (-0.1431149E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1477143 magnetization
Broyden mixing:
rms(total) = 0.38670E-03 rms(broyden)= 0.38616E-03
rms(prec ) = 0.45657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7024
8.2335 4.8086 2.6108 2.6108 1.6162 1.6162 1.3146 1.3146 0.9874 0.9874
1.1246 0.8782 0.8782 0.9628 0.9628 0.9445 0.4252 0.4252 0.7574 0.5892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21446.12771034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61322531
PAW double counting = 19008.87998947 -18864.43736237
entropy T*S EENTRO = 0.03928575
eigenvalues EBANDS = -2133.01196272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22873544 eV
energy without entropy = -383.26802118 energy(sigma->0) = -383.24183069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1198664E-03 (-0.4242395E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1477061 magnetization
Broyden mixing:
rms(total) = 0.29509E-03 rms(broyden)= 0.29499E-03
rms(prec ) = 0.35289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
8.4839 5.2206 2.7184 2.7184 2.0782 2.0782 1.2737 1.2737 1.1361 1.1361
1.0551 1.0551 0.4252 0.4252 0.8943 0.8943 0.9693 0.9693 0.5891 0.7692
0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21446.13768492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61339340
PAW double counting = 19009.32872780 -18864.88612757
entropy T*S EENTRO = 0.03927974
eigenvalues EBANDS = -2133.00224321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22885530 eV
energy without entropy = -383.26813504 energy(sigma->0) = -383.24194855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1647543E-03 (-0.6826559E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1476696 magnetization
Broyden mixing:
rms(total) = 0.19784E-03 rms(broyden)= 0.19772E-03
rms(prec ) = 0.22960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7667
8.5389 5.6662 3.0669 2.4300 2.2385 1.5883 1.5883 1.2402 1.2402 0.4252
0.4252 1.0154 1.0154 1.1026 1.1026 1.0728 1.0728 0.8874 0.8874 0.9167
0.7582 0.5891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21446.16258936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61373094
PAW double counting = 19009.49262894 -18865.05017198
entropy T*S EENTRO = 0.03927524
eigenvalues EBANDS = -2132.97769331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22902006 eV
energy without entropy = -383.26829529 energy(sigma->0) = -383.24211180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3378543E-04 (-0.2303484E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1476759 magnetization
Broyden mixing:
rms(total) = 0.12497E-03 rms(broyden)= 0.12482E-03
rms(prec ) = 0.15400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7834
8.5568 5.9253 3.3332 2.3852 2.1406 1.8354 1.8354 1.2928 1.2928 1.3302
1.3302 1.0063 1.0063 0.4252 0.4252 1.0529 1.0529 0.8788 0.8788 0.5891
0.7634 0.8410 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21446.16267342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61355875
PAW double counting = 19009.32516395 -18864.88270107
entropy T*S EENTRO = 0.03927674
eigenvalues EBANDS = -2132.97747826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22905384 eV
energy without entropy = -383.26833058 energy(sigma->0) = -383.24214609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4956348E-04 (-0.2114148E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1476819 magnetization
Broyden mixing:
rms(total) = 0.95340E-04 rms(broyden)= 0.95135E-04
rms(prec ) = 0.11318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8028
8.6242 6.3659 3.8218 2.5228 2.2996 2.2537 1.3853 1.3853 1.3089 1.3089
0.4252 0.4252 1.0131 1.0131 1.1830 1.1830 0.8900 0.8900 0.9746 0.9215
0.9215 0.5891 0.7810 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21446.17024547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61358754
PAW double counting = 19009.41294912 -18864.97044813
entropy T*S EENTRO = 0.03927195
eigenvalues EBANDS = -2132.97001788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22910341 eV
energy without entropy = -383.26837535 energy(sigma->0) = -383.24219405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1352691E-04 (-0.7462266E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1476757 magnetization
Broyden mixing:
rms(total) = 0.78390E-04 rms(broyden)= 0.78371E-04
rms(prec ) = 0.91474E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
8.6782 6.4963 4.0042 2.5682 2.5682 2.0499 1.5807 1.5807 1.4186 1.4186
1.0196 1.0196 0.4252 0.4252 1.1316 1.1316 1.0706 1.0706 0.8823 0.8823
0.5891 0.9324 0.8647 0.8647 0.7620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21446.17706689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61367155
PAW double counting = 19009.41894813 -18864.97647435
entropy T*S EENTRO = 0.03927220
eigenvalues EBANDS = -2132.96326704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22911693 eV
energy without entropy = -383.26838913 energy(sigma->0) = -383.24220767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1340735E-04 (-0.5275018E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1476785 magnetization
Broyden mixing:
rms(total) = 0.55986E-04 rms(broyden)= 0.55791E-04
rms(prec ) = 0.62176E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
8.8056 6.9423 4.5288 2.8683 2.5441 2.1007 2.1007 1.3220 1.3220 1.3452
1.3452 0.4252 0.4252 1.0268 1.0268 1.1402 1.1402 1.0362 0.9652 0.9652
0.8809 0.8809 0.5891 0.8213 0.8213 0.7604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21446.18353324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61368831
PAW double counting = 19009.33432053 -18864.89185299
entropy T*S EENTRO = 0.03927441
eigenvalues EBANDS = -2132.95682683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22913034 eV
energy without entropy = -383.26840475 energy(sigma->0) = -383.24222181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6497497E-05 (-0.2802442E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1476785 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15088.57409387
-Hartree energ DENC = -21446.18493514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61362337
PAW double counting = 19009.30787486 -18864.86539245
entropy T*S EENTRO = 0.03927457
eigenvalues EBANDS = -2132.95538152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22913684 eV
energy without entropy = -383.26841141 energy(sigma->0) = -383.24222836
--------------------------------------------------------------------------------------------------------
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 -57.5353 2 -57.3680 3 -57.9352 4 -57.6653 5 -57.5064
6 -58.0544 7 -92.9998 8 -93.4826 9 -92.9592 10 -92.7166
11 -92.6868 12 -93.1943 13 -93.6134 14 -93.1650 15 -92.7767
16 -92.8850 17 -79.3105 18 -79.6271 19 -80.3914 20 -80.2076
21 -79.6650 22 -79.8781 23 -80.5518 24 -80.3120 25 -71.8883
26 -72.1495 27 -72.1178 28 -71.9424 29 -72.4269 30 -72.2147
31 -41.6521 32 -41.5569 33 -43.3662 34 -41.1657 35 -41.1197
36 -41.2268 37 -41.7355 38 -41.7697 39 -41.7027 40 -44.7209
41 -44.6571 42 -39.6631 43 -39.6781 44 -39.7337 45 -39.6436
46 -39.6638 47 -39.7641 48 -42.8373 49 -42.8611 50 -42.7822
51 -42.8610 52 -41.8386 53 -41.7751 54 -43.6919 55 -41.3905
56 -41.4185 57 -41.5585 58 -41.8454 59 -41.8742 60 -41.8225
61 -44.8704 62 -44.7507 63 -39.9503 64 -39.8991 65 -39.8136
66 -39.8342 67 -39.7608 68 -39.8765 69 -43.1973 70 -43.2100
71 -42.9135 72 -42.9273
E-fermi : -5.1087 XC(G=0): -1.0217 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1090 2.00000
2 -24.9679 2.00000
3 -24.5486 2.00000
4 -24.4125 2.00000
5 -24.2815 2.00000
6 -23.9984 2.00000
7 -23.7633 2.00000
8 -23.4646 2.00000
9 -20.6600 2.00000
10 -20.5098 2.00000
11 -20.3388 2.00000
12 -20.2697 2.00000
13 -19.5651 2.00000
14 -19.4577 2.00000
15 -17.3638 2.00000
16 -17.1897 2.00000
17 -16.8754 2.00000
18 -16.6540 2.00000
19 -16.4631 2.00000
20 -16.2238 2.00000
21 -13.7702 2.00000
22 -13.5467 2.00000
23 -13.4243 2.00000
24 -13.1654 2.00000
25 -12.8162 2.00000
26 -12.7473 2.00000
27 -12.6066 2.00000
28 -12.4697 2.00000
29 -12.3137 2.00000
30 -12.0622 2.00000
31 -11.7861 2.00000
32 -11.5990 2.00000
33 -11.5420 2.00000
34 -11.3315 2.00000
35 -11.2654 2.00000
36 -11.1568 2.00000
37 -10.6244 2.00000
38 -10.4739 2.00000
39 -10.3154 2.00000
40 -10.1369 2.00000
41 -10.0723 2.00000
42 -9.8976 2.00000
43 -9.8828 2.00000
44 -9.7485 2.00000
45 -9.6996 2.00000
46 -9.6840 2.00000
47 -9.5501 2.00000
48 -9.5083 2.00000
49 -9.4295 2.00000
50 -9.3844 2.00000
51 -9.3279 2.00000
52 -9.2937 2.00000
53 -9.1427 2.00000
54 -9.0457 2.00000
55 -9.0230 2.00000
56 -8.8782 2.00000
57 -8.8583 2.00000
58 -8.7053 2.00000
59 -8.6441 2.00000
60 -8.5704 2.00000
61 -8.4902 2.00000
62 -8.4241 2.00000
63 -8.2186 2.00000
64 -8.1712 2.00000
65 -8.1322 2.00000
66 -8.0163 2.00000
67 -7.9200 2.00000
68 -7.8759 2.00000
69 -7.8590 2.00000
70 -7.7498 2.00000
71 -7.5639 2.00000
72 -7.4958 2.00000
73 -7.4288 2.00000
74 -7.3145 2.00000
75 -7.2597 2.00000
76 -7.1303 2.00000
77 -7.0179 2.00000
78 -6.9787 2.00000
79 -6.9311 2.00000
80 -6.8434 2.00000
81 -6.7863 2.00000
82 -6.7443 2.00000
83 -6.6715 2.00000
84 -6.4922 2.00000
85 -6.1386 2.00000
86 -6.0893 2.00000
87 -5.8762 2.00000
88 -5.8020 2.00001
89 -5.5734 2.00491
90 -5.3300 2.06588
91 -5.2849 2.01579
92 -5.2469 1.91341
93 -0.8485 -0.00000
94 -0.7337 -0.00000
95 -0.4198 -0.00000
96 -0.2737 -0.00000
97 -0.1886 -0.00000
98 -0.1225 -0.00000
99 -0.0172 -0.00000
100 0.0218 -0.00000
101 0.1767 -0.00000
102 0.2345 0.00000
103 0.2804 0.00000
104 0.3620 0.00000
105 0.3861 0.00000
106 0.4136 0.00000
107 0.5092 0.00000
108 0.5485 0.00000
109 0.5867 0.00000
110 0.6436 0.00000
111 0.6601 0.00000
112 0.6769 0.00000
113 0.6970 0.00000
114 0.7216 0.00000
115 0.7685 0.00000
116 0.7946 0.00000
117 0.8148 0.00000
118 0.8366 0.00000
119 0.8500 0.00000
120 0.8835 0.00000
121 0.9092 0.00000
122 0.9273 0.00000
123 0.9692 0.00000
124 1.0609 0.00000
125 1.0756 0.00000
126 1.0877 0.00000
127 1.1177 0.00000
128 1.1388 0.00000
129 1.1571 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.994 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.430
-0.004 -0.006 8.441 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.644 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.246 -3.070 0.100 0.202 -0.036 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.159 0.035 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -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 4865.55874 4480.18505 5742.81763 700.13130 -471.03710 1266.62542
Hartree 6828.81850 6610.56951 8006.79286 603.67516 -397.83947 1216.25471
E(xc) -724.07633 -724.52925 -724.32234 0.23757 -0.29624 -0.01945
Local -13684.32298-13079.92964-15718.96112 -1297.37413 847.25195 -2485.47151
n-local -65.96693 -62.14870 -63.78732 -0.28114 -0.31576 -1.60382
augment 10.90911 10.14639 10.02931 -0.34776 1.45742 -0.01368
Kinetic 2748.69978 2743.19610 2724.27649 -4.71675 21.18948 6.41596
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6173530 -9.7477995 -10.3917645 1.3242395 0.4102820 2.1876320
in kB -1.3560389 -1.7353004 -1.8499388 0.2357407 0.0730383 0.3894416
external PRESSURE = -1.6470927 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.116E+02 -.613E+01 -.845E+02 -.117E+02 0.527E+01 0.897E+02 0.238E+00 0.105E+01 -.523E+01 -.477E-04 0.226E-04 -.334E-04
0.297E+02 0.269E+02 -.203E-01 -.326E+02 -.310E+02 -.224E+01 0.281E+01 0.410E+01 0.237E+01 -.109E-03 0.487E-04 -.494E-04
0.385E+02 -.691E+02 -.103E+02 -.410E+02 0.738E+02 0.925E+01 0.238E+01 -.469E+01 0.107E+01 -.520E-04 -.404E-04 -.258E-04
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.170E+00 -.493E+01 0.213E+01 -.183E-04 -.754E-05 -.176E-05
0.337E+01 -.365E+02 -.737E+02 -.314E+01 0.370E+02 0.790E+02 -.226E+00 -.564E+00 -.532E+01 -.168E-04 -.206E-04 0.516E-04
0.613E+02 -.166E+02 -.234E+00 -.661E+02 0.142E+02 -.875E+00 0.476E+01 0.232E+01 0.111E+01 -.499E-04 -.449E-04 -.166E-05
-.365E+02 -.895E+02 0.872E+02 0.386E+02 0.957E+02 -.923E+02 -.206E+01 -.627E+01 0.505E+01 -.786E-05 -.119E-04 -.292E-04
-.382E+02 -.906E+02 -.711E+02 0.385E+02 0.966E+02 0.768E+02 -.337E+00 -.603E+01 -.569E+01 -.110E-04 -.116E-04 0.261E-04
-.485E+02 0.154E+02 0.520E+02 0.493E+02 -.156E+02 -.550E+02 -.718E+00 0.154E+00 0.300E+01 0.402E-04 0.895E-04 -.271E-04
-.733E+02 0.260E+02 -.192E+02 0.757E+02 -.269E+02 0.210E+02 -.245E+01 0.835E+00 -.171E+01 0.520E-04 0.387E-04 0.230E-04
0.357E+02 0.467E+02 0.910E+00 -.384E+02 -.481E+02 0.873E-01 0.263E+01 0.135E+01 -.986E+00 -.159E-03 0.295E-04 0.285E-04
0.506E+01 0.292E+01 0.544E+02 -.562E+01 -.106E+01 -.570E+02 0.544E+00 -.180E+01 0.251E+01 -.101E-03 0.119E-03 -.499E-04
0.324E+02 -.720E+00 -.310E+02 -.346E+02 0.267E+01 0.312E+02 0.232E+01 -.200E+01 -.183E+00 -.778E-04 0.528E-04 0.922E-05
0.165E+02 0.592E+02 -.257E+02 -.176E+02 -.620E+02 0.261E+02 0.112E+01 0.286E+01 -.367E+00 -.546E-04 0.106E-05 0.506E-04
-.301E+02 -.579E+02 -.567E+02 0.314E+02 0.651E+02 0.585E+02 -.130E+01 -.702E+01 -.174E+01 -.179E-04 0.195E-05 0.172E-04
-.777E+02 0.583E+02 -.459E+02 0.837E+02 -.628E+02 0.476E+02 -.579E+01 0.427E+01 -.155E+01 -.176E-04 0.285E-04 0.237E-04
-.714E+02 0.121E+02 0.649E+02 0.764E+02 -.106E+02 -.695E+02 -.511E+01 -.154E+01 0.470E+01 0.212E-03 0.859E-04 -.188E-03
-.362E+02 0.836E+02 -.327E+02 0.381E+02 -.888E+02 0.369E+02 -.194E+01 0.531E+01 -.427E+01 0.760E-04 -.203E-03 0.185E-03
-----------------------------------------------------------------------------------------------
0.360E+02 -.552E+02 -.335E+02 -.121E-12 -.171E-12 -.412E-12 -.360E+02 0.552E+02 0.335E+02 -.158E-02 0.268E-02 0.877E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54970 10.52594 4.96858 -0.017814 0.007711 0.002485
8.10902 7.92250 4.23700 -0.004766 -0.006677 -0.000341
4.20287 9.10128 3.48795 -0.000368 0.002267 -0.002844
19.28240 12.80059 7.22052 0.113014 0.007160 -0.012875
16.44535 11.66441 7.31734 0.194348 -0.309542 0.101817
17.75829 15.53223 7.21948 0.006302 0.004128 0.001538
8.16760 9.78654 4.34217 -0.013552 -0.013067 -0.020121
5.14907 10.69528 3.75393 0.001246 0.030087 0.007735
10.90877 10.77349 5.47985 -0.022624 -0.079454 0.008398
13.55297 9.46429 5.46189 -0.283582 0.011229 -0.216771
11.33769 8.42210 7.35369 -0.062679 0.040461 0.061074
18.12119 11.52760 6.51471 -0.237625 -0.030002 0.351015
19.18657 14.52636 6.54600 0.074180 0.060002 0.027918
18.98342 8.45912 6.44875 -0.071955 -0.082522 -0.046180
17.03422 6.43478 5.39196 0.085255 -0.229494 -0.043627
16.88310 7.35005 8.32278 -0.216273 0.003659 -0.381065
8.54442 10.44540 2.87335 0.012190 -0.017162 -0.007770
9.36376 10.19426 5.40518 -0.026025 0.044643 0.013503
5.88370 11.21532 2.34024 -0.001688 -0.007227 0.021715
4.08788 11.91699 4.15990 0.012338 -0.010099 -0.002857
17.98494 11.68621 4.87574 -0.033056 -0.051989 -0.023115
18.66982 10.01573 6.86542 0.088302 0.087351 0.008556
19.05544 14.30746 4.89095 -0.000758 -0.004446 -0.030055
20.61415 15.35332 6.78204 0.008136 0.060095 0.000214
11.93063 9.50282 6.11230 0.261758 0.024939 -0.200484
10.46606 9.18286 8.63408 -0.030910 0.010875 0.021790
14.10129 11.10082 5.47270 -0.027376 0.085913 0.012824
17.62003 7.41582 6.71692 0.072350 0.138978 0.302273
17.94374 7.72731 9.61710 -0.119258 -0.037454 -0.017166
18.08202 5.17613 4.82860 0.049432 -0.001650 0.014865
6.20140 9.95347 5.84597 0.003203 0.006777 -0.007827
6.78577 11.54274 5.33125 -0.000863 -0.009504 -0.006952
7.78021 10.85003 2.41290 -0.016580 0.007296 -0.014205
7.95408 7.46192 5.22399 -0.002863 -0.003908 0.008186
9.06040 7.54128 3.83559 0.000525 0.001307 0.001268
7.30575 7.58080 3.56641 -0.000715 0.000078 -0.000102
3.40750 9.22536 2.73730 -0.004336 0.000957 -0.004737
3.73668 8.74690 4.42082 -0.001022 0.002942 0.001934
4.87482 8.30497 3.13406 0.000197 -0.005709 -0.001207
5.32809 11.67465 1.69158 -0.016890 0.012768 -0.013424
3.23651 11.66933 4.55015 -0.011675 -0.012392 0.008916
11.40151 11.16899 4.13409 -0.026602 -0.002928 -0.025595
10.87918 11.94587 6.39866 -0.000662 0.034199 0.017994
14.30656 8.45427 6.27200 0.023773 0.044617 -0.020106
13.64558 9.10367 4.01222 -0.083371 -0.146454 0.055428
10.39823 7.44393 6.74584 -0.061280 -0.086667 0.009429
12.52677 7.74356 7.93633 0.021939 -0.025406 0.019303
9.51738 9.51423 8.46526 0.058286 -0.015327 0.018212
10.94835 9.79320 9.29181 -0.034290 -0.023120 -0.030927
14.89490 11.35510 4.88270 -0.078210 -0.038338 -0.125509
14.24249 11.53214 6.38506 -0.216264 0.057675 -0.091109
19.13336 12.81989 8.31300 0.055968 0.006795 0.007186
20.29743 12.42198 7.03506 0.232279 0.072745 0.032427
18.36576 12.52092 4.53356 -0.000654 0.077344 -0.043468
16.41158 11.46048 8.39998 0.204014 0.181210 -0.060871
15.87938 10.85478 6.84177 -0.092279 0.008719 0.108381
15.95681 12.62295 7.09605 -0.031184 0.026298 0.066639
17.73573 16.54085 6.77798 0.005134 -0.007479 0.001351
17.81950 15.64370 8.31357 0.005374 -0.001692 -0.004208
16.79590 15.05083 6.99161 -0.012164 -0.006644 -0.001146
19.29660 15.05517 4.32166 -0.002357 0.001424 -0.013741
20.62435 16.05329 7.45269 0.002439 -0.002551 -0.016925
19.32626 8.36170 4.99831 0.018516 -0.006885 -0.021140
20.15717 8.05618 7.27099 0.036652 -0.028362 0.029045
15.78368 5.79453 5.88610 -0.028113 -0.004083 0.011860
16.79015 7.28946 4.20277 -0.016946 0.060781 -0.071496
15.76560 8.34104 8.42003 0.081800 -0.054243 0.036050
16.36455 5.96219 8.49420 0.020579 -0.002689 0.033354
18.13239 8.69379 9.84618 0.042297 0.241352 0.082158
18.74549 7.14697 9.81883 0.252848 -0.173368 0.085249
18.82493 5.40158 4.16654 -0.091043 -0.033331 0.084624
18.37147 4.42036 5.45114 -0.044009 0.107084 -0.096749
-----------------------------------------------------------------------------------
total drift: -0.036882 -0.012030 -0.021213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2291368369 eV
energy without entropy= -383.2684114103 energy(sigma->0) = -383.24222836
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.504 0.013 2.190
5 0.674 1.514 0.017 2.205
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.317 1.947
9 0.678 0.961 0.266 1.905
10 0.680 0.985 0.237 1.902
11 0.680 0.986 0.238 1.903
12 0.667 0.971 0.343 1.980
13 0.672 0.961 0.319 1.953
14 0.674 0.968 0.276 1.917
15 0.679 0.983 0.237 1.899
16 0.680 0.979 0.235 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.950 0.010 4.204
22 1.234 2.980 0.005 4.218
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.974 2.196 0.006 3.176
26 0.963 2.233 0.014 3.210
27 0.972 2.227 0.015 3.214
28 0.974 2.194 0.006 3.174
29 0.963 2.247 0.014 3.224
30 0.963 2.229 0.014 3.206
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.153 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 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.160 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 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.162
54 0.148 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.162 0.002 0.000 0.165
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.167
70 0.163 0.004 0.000 0.167
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.82 3.04 91.98
total amount of memory used by VASP MPI-rank0 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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): 702.328
User time (sec): 628.377
System time (sec): 73.951
Elapsed time (sec): 705.076
Maximum memory used (kb): 1283844.
Average memory used (kb): N/A
Minor page faults: 444456
Major page faults: 0
Voluntary context switches: 12827