iterations/neb0_image09_iter2_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 22:40:53
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 0.223 0.525 0.339- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.275 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.145 0.454 0.240- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.637 0.640 0.474- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.541 0.583 0.475- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.587 0.778 0.473- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.277 0.488 0.297- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.176 0.534 0.258- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.373- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.458 0.473 0.374- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.383 0.420 0.498- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.598 0.577 0.426- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.635 0.727 0.429- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.628 0.424 0.422- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.563 0.323 0.352- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.558 0.368 0.547- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.290 0.522 0.200- 33 0.98 7 1.65
18 0.317 0.509 0.368- 9 1.65 7 1.65
19 0.201 0.560 0.164- 40 0.97 8 1.68
20 0.141 0.595 0.285- 41 0.97 8 1.67
21 0.595 0.585 0.316- 54 0.98 12 1.65
22 0.617 0.502 0.450- 14 1.64 12 1.65
23 0.630 0.716 0.318- 61 0.97 13 1.68
24 0.682 0.768 0.444- 62 0.97 13 1.67
25 0.403 0.475 0.415- 10 1.74 9 1.75 11 1.76
26 0.354 0.458 0.583- 48 1.02 49 1.02 11 1.73
27 0.480 0.553 0.380- 50 1.02 51 1.02 10 1.73
28 0.583 0.372 0.440- 14 1.74 15 1.75 16 1.76
29 0.593 0.387 0.634- 69 1.02 70 1.02 16 1.72
30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.398- 1 1.10
32 0.231 0.576 0.363- 1 1.10
33 0.264 0.542 0.169- 17 0.98
34 0.270 0.372 0.356- 2 1.10
35 0.307 0.376 0.263- 2 1.10
36 0.248 0.378 0.246- 2 1.10
37 0.118 0.460 0.190- 3 1.10
38 0.129 0.436 0.303- 3 1.10
39 0.167 0.414 0.217- 3 1.10
40 0.182 0.583 0.121- 19 0.97
41 0.113 0.583 0.311- 20 0.97
42 0.385 0.558 0.283- 9 1.49
43 0.367 0.596 0.434- 9 1.49
44 0.482 0.421 0.427- 10 1.50
45 0.460 0.456 0.277- 10 1.49
46 0.351 0.371 0.457- 11 1.49
47 0.422 0.386 0.537- 11 1.49
48 0.322 0.475 0.572- 26 1.02
49 0.370 0.489 0.627- 26 1.02
50 0.503 0.568 0.334- 27 1.02
51 0.485 0.575 0.440- 27 1.02
52 0.633 0.642 0.547- 4 1.10
53 0.671 0.622 0.461- 4 1.10
54 0.608 0.627 0.294- 21 0.98
55 0.541 0.573 0.547- 5 1.10
56 0.518 0.546 0.443- 5 1.10
57 0.526 0.633 0.464- 5 1.10
58 0.586 0.828 0.444- 6 1.10
59 0.589 0.783 0.546- 6 1.10
60 0.555 0.753 0.458- 6 1.10
61 0.638 0.754 0.280- 23 0.97
62 0.683 0.803 0.489- 24 0.97
63 0.639 0.419 0.325- 14 1.50
64 0.667 0.404 0.477- 14 1.49
65 0.521 0.291 0.385- 15 1.49
66 0.555 0.365 0.272- 15 1.49
67 0.521 0.418 0.553- 16 1.49
68 0.541 0.299 0.558- 16 1.49
69 0.600 0.436 0.649- 29 1.02
70 0.620 0.358 0.647- 29 1.02
71 0.623 0.271 0.270- 30 1.02
72 0.608 0.222 0.356- 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)
0.223149350 0.525377340 0.339092750
0.275115350 0.395213750 0.290231870
0.144916890 0.454174380 0.240341570
0.637050290 0.640426540 0.473608650
0.540546180 0.582756070 0.474833160
0.587104500 0.777515420 0.473459550
0.277091860 0.488412410 0.297243240
0.176443850 0.533902130 0.258122440
0.368536570 0.537587170 0.373306350
0.457708710 0.473157850 0.374082890
0.382895640 0.420497740 0.497737090
0.597552730 0.576595200 0.425708100
0.634679660 0.727061400 0.428747560
0.627866840 0.423970970 0.422055910
0.562974480 0.322573770 0.351664020
0.557872400 0.368481500 0.546688410
0.289714220 0.521625050 0.199501970
0.317033750 0.508679900 0.368260980
0.200947120 0.559696020 0.163818730
0.141098190 0.595069450 0.284952060
0.595285080 0.584862980 0.316026790
0.617240150 0.501825270 0.449947420
0.630359020 0.716330430 0.318291760
0.682325340 0.768420800 0.444421470
0.403281090 0.474680830 0.414950970
0.353781060 0.458330530 0.583150440
0.479589820 0.552850310 0.380148630
0.582531650 0.371774630 0.440181500
0.593074830 0.387231990 0.633631370
0.598024660 0.259882520 0.314405240
0.211531250 0.496784330 0.397599670
0.230963720 0.576215720 0.363294820
0.264132430 0.541611750 0.168761380
0.269959830 0.372279930 0.356120020
0.306841350 0.376241570 0.263434780
0.248339480 0.378117690 0.245519670
0.118394790 0.460335530 0.190293280
0.129384200 0.436409310 0.302512670
0.167324800 0.414375720 0.216715520
0.182469790 0.582806690 0.120578410
0.112721650 0.582692420 0.311059840
0.384931940 0.557578180 0.283375130
0.367402810 0.596475280 0.434399470
0.481738350 0.420733730 0.426724590
0.459830550 0.455829600 0.277293820
0.351408950 0.371325750 0.457486100
0.422362180 0.386260810 0.537060820
0.322158190 0.474788900 0.572216340
0.369805010 0.488693510 0.627182170
0.502555530 0.567811880 0.334230530
0.485448100 0.575044680 0.440203890
0.632906640 0.641966560 0.546687300
0.671108700 0.621603800 0.461152780
0.607588230 0.627229250 0.294228230
0.540643390 0.572763010 0.546862550
0.518467260 0.545749130 0.443000480
0.526038380 0.632709160 0.463892660
0.586358430 0.827953460 0.444088180
0.589169170 0.783039090 0.546390930
0.555042600 0.753346970 0.458259720
0.638410590 0.753706270 0.280340210
0.682654730 0.803470560 0.489037720
0.639412920 0.418903210 0.325326870
0.667044040 0.403583570 0.476842730
0.521205000 0.290542220 0.384556400
0.554818090 0.365427820 0.272089040
0.520691060 0.417870620 0.552864760
0.540654870 0.299080210 0.558386430
0.599656430 0.435824050 0.648592670
0.620085130 0.358122370 0.646719750
0.622644900 0.270930930 0.270157670
0.607581110 0.222103360 0.355655210
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)
0.22314935 0.52537734 0.33909275
0.27511535 0.39521375 0.29023187
0.14491689 0.45417438 0.24034157
0.63705029 0.64042654 0.47360865
0.54054618 0.58275607 0.47483316
0.58710450 0.77751542 0.47345955
0.27709186 0.48841241 0.29724324
0.17644385 0.53390213 0.25812244
0.36853657 0.53758717 0.37330635
0.45770871 0.47315785 0.37408289
0.38289564 0.42049774 0.49773709
0.59755273 0.57659520 0.42570810
0.63467966 0.72706140 0.42874756
0.62786684 0.42397097 0.42205591
0.56297448 0.32257377 0.35166402
0.55787240 0.36848150 0.54668841
0.28971422 0.52162505 0.19950197
0.31703375 0.50867990 0.36826098
0.20094712 0.55969602 0.16381873
0.14109819 0.59506945 0.28495206
0.59528508 0.58486298 0.31602679
0.61724015 0.50182527 0.44994742
0.63035902 0.71633043 0.31829176
0.68232534 0.76842080 0.44442147
0.40328109 0.47468083 0.41495097
0.35378106 0.45833053 0.58315044
0.47958982 0.55285031 0.38014863
0.58253165 0.37177463 0.44018150
0.59307483 0.38723199 0.63363137
0.59802466 0.25988252 0.31440524
0.21153125 0.49678433 0.39759967
0.23096372 0.57621572 0.36329482
0.26413243 0.54161175 0.16876138
0.26995983 0.37227993 0.35612002
0.30684135 0.37624157 0.26343478
0.24833948 0.37811769 0.24551967
0.11839479 0.46033553 0.19029328
0.12938420 0.43640931 0.30251267
0.16732480 0.41437572 0.21671552
0.18246979 0.58280669 0.12057841
0.11272165 0.58269242 0.31105984
0.38493194 0.55757818 0.28337513
0.36740281 0.59647528 0.43439947
0.48173835 0.42073373 0.42672459
0.45983055 0.45582960 0.27729382
0.35140895 0.37132575 0.45748610
0.42236218 0.38626081 0.53706082
0.32215819 0.47478890 0.57221634
0.36980501 0.48869351 0.62718217
0.50255553 0.56781188 0.33423053
0.48544810 0.57504468 0.44020389
0.63290664 0.64196656 0.54668730
0.67110870 0.62160380 0.46115278
0.60758823 0.62722925 0.29422823
0.54064339 0.57276301 0.54686255
0.51846726 0.54574913 0.44300048
0.52603838 0.63270916 0.46389266
0.58635843 0.82795346 0.44408818
0.58916917 0.78303909 0.54639093
0.55504260 0.75334697 0.45825972
0.63841059 0.75370627 0.28034021
0.68265473 0.80347056 0.48903772
0.63941292 0.41890321 0.32532687
0.66704404 0.40358357 0.47684273
0.52120500 0.29054222 0.38455640
0.55481809 0.36542782 0.27208904
0.52069106 0.41787062 0.55286476
0.54065487 0.29908021 0.55838643
0.59965643 0.43582405 0.64859267
0.62008513 0.35812237 0.64671975
0.62264490 0.27093093 0.27015767
0.60758111 0.22210336 0.35565521
position of ions in cartesian coordinates (Angst):
6.69448050 10.50754680 5.08639125
8.25346050 7.90427500 4.35347805
4.34750670 9.08348760 3.60512355
19.11150870 12.80853080 7.10412975
16.21638540 11.65512140 7.12249740
17.61313500 15.55030840 7.10189325
8.31275580 9.76824820 4.45864860
5.29331550 10.67804260 3.87183660
11.05609710 10.75174340 5.59959525
13.73126130 9.46315700 5.61124335
11.48686920 8.40995480 7.46605635
17.92658190 11.53190400 6.38562150
19.04038980 14.54122800 6.43121340
18.83600520 8.47941940 6.33083865
16.88923440 6.45147540 5.27496030
16.73617200 7.36963000 8.20032615
8.69142660 10.43250100 2.99252955
9.51101250 10.17359800 5.52391470
6.02841360 11.19392040 2.45728095
4.23294570 11.90138900 4.27428090
17.85855240 11.69725960 4.74040185
18.51720450 10.03650540 6.74921130
18.91077060 14.32660860 4.77437640
20.46976020 15.36841600 6.66632205
12.09843270 9.49361660 6.22426455
10.61343180 9.16661060 8.74725660
14.38769460 11.05700620 5.70222945
17.47594950 7.43549260 6.60272250
17.79224490 7.74463980 9.50447055
17.94073980 5.19765040 4.71607860
6.34593750 9.93568660 5.96399505
6.92891160 11.52431440 5.44942230
7.92397290 10.83223500 2.53142070
8.09879490 7.44559860 5.34180030
9.20524050 7.52483140 3.95152170
7.45018440 7.56235380 3.68279505
3.55184370 9.20671060 2.85439920
3.88152600 8.72818620 4.53769005
5.01974400 8.28751440 3.25073280
5.47409370 11.65613380 1.80867615
3.38164950 11.65384840 4.66589760
11.54795820 11.15156360 4.25062695
11.02208430 11.92950560 6.51599205
14.45215050 8.41467460 6.40086885
13.79491650 9.11659200 4.15940730
10.54226850 7.42651500 6.86229150
12.67086540 7.72521620 8.05591230
9.66474570 9.49577800 8.58324510
11.09415030 9.77387020 9.40773255
15.07666590 11.35623760 5.01345795
14.56344300 11.50089360 6.60305835
18.98719920 12.83933120 8.20030950
20.13326100 12.43207600 6.91729170
18.22764690 12.54458500 4.41342345
16.21930170 11.45526020 8.20293825
15.55401780 10.91498260 6.64500720
15.78115140 12.65418320 6.95838990
17.59075290 16.55906920 6.66132270
17.67507510 15.66078180 8.19586395
16.65127800 15.06693940 6.87389580
19.15231770 15.07412540 4.20510315
20.47964190 16.06941120 7.33556580
19.18238760 8.37806420 4.87990305
20.01132120 8.07167140 7.15264095
15.63615000 5.81084440 5.76834600
16.64454270 7.30855640 4.08133560
15.62073180 8.35741240 8.29297140
16.21964610 5.98160420 8.37579645
17.98969290 8.71648100 9.72889005
18.60255390 7.16244740 9.70079625
18.67934700 5.41861860 4.05236505
18.22743330 4.44206720 5.33482815
--------------------------------------------------------------------------------------------------------
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 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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 2399
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) : 0.1453314E+04 (-0.4430499E+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 = 15612.88795423
-Hartree energ DENC = -21122.76472561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.23176264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05882356
eigenvalues EBANDS = -1107.83169361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.31442627 eV
energy without entropy = 1453.37324984 energy(sigma->0) = 1453.33403413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215341E+04 (-0.1142420E+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 = 15612.88795423
-Hartree energ DENC = -21122.76472561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.23176264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01055480
eigenvalues EBANDS = -2323.22096228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.97342636 eV
energy without entropy = 237.98398116 energy(sigma->0) = 237.97694463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5940370E+03 (-0.5888055E+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 = 15612.88795423
-Hartree energ DENC = -21122.76472561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.23176264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01264794
eigenvalues EBANDS = -2917.28118242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.06359103 eV
energy without entropy = -356.07623897 energy(sigma->0) = -356.06780701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7486540E+02 (-0.7456492E+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 = 15612.88795423
-Hartree energ DENC = -21122.76472561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.23176264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03226850
eigenvalues EBANDS = -2992.16620111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.92898917 eV
energy without entropy = -430.96125766 energy(sigma->0) = -430.93974533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1713055E+01 (-0.1709494E+01)
number of electron 183.9999914 magnetization
augmentation part 8.2834432 magnetization
Broyden mixing:
rms(total) = 0.42599E+01 rms(broyden)= 0.42574E+01
rms(prec ) = 0.44194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21122.76472561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.23176264
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03320370
eigenvalues EBANDS = -2993.88019125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.64204411 eV
energy without entropy = -432.67524780 energy(sigma->0) = -432.65311201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4582371E+02 (-0.1469082E+02)
number of electron 183.9999931 magnetization
augmentation part 6.4011205 magnetization
Broyden mixing:
rms(total) = 0.20855E+01 rms(broyden)= 0.20847E+01
rms(prec ) = 0.21233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21550.75699429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.33801528
PAW double counting = 10124.97864382 -9979.48463115
entropy T*S EENTRO = 0.04334152
eigenvalues EBANDS = -2540.06636480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.81832980 eV
energy without entropy = -386.86167132 energy(sigma->0) = -386.83277698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464124E+01 (-0.1269874E+01)
number of electron 183.9999933 magnetization
augmentation part 6.1024043 magnetization
Broyden mixing:
rms(total) = 0.10387E+01 rms(broyden)= 0.10385E+01
rms(prec ) = 0.10633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21693.90482911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.51301998
PAW double counting = 15076.48715183 -14931.72904374
entropy T*S EENTRO = 0.03904934
eigenvalues EBANDS = -2400.88921410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35420597 eV
energy without entropy = -383.39325531 energy(sigma->0) = -383.36722242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1406105E+01 (-0.1873927E+00)
number of electron 183.9999932 magnetization
augmentation part 6.1979247 magnetization
Broyden mixing:
rms(total) = 0.42422E+00 rms(broyden)= 0.42419E+00
rms(prec ) = 0.44272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
2.3061 1.0859 1.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21766.77088983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.37651424
PAW double counting = 17283.58652888 -17139.04376136
entropy T*S EENTRO = 0.02709956
eigenvalues EBANDS = -2330.25325225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94810095 eV
energy without entropy = -381.97520051 energy(sigma->0) = -381.95713414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5681491E+00 (-0.5675438E-01)
number of electron 183.9999932 magnetization
augmentation part 6.1671649 magnetization
Broyden mixing:
rms(total) = 0.88459E-01 rms(broyden)= 0.88403E-01
rms(prec ) = 0.10902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
2.2705 1.0531 1.0531 1.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21853.63812782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64060196
PAW double counting = 18994.96559738 -18850.74284574
entropy T*S EENTRO = 0.02374905
eigenvalues EBANDS = -2246.75858649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.37995184 eV
energy without entropy = -381.40370090 energy(sigma->0) = -381.38786820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5392936E-01 (-0.1106155E-01)
number of electron 183.9999933 magnetization
augmentation part 6.1553896 magnetization
Broyden mixing:
rms(total) = 0.65823E-01 rms(broyden)= 0.65800E-01
rms(prec ) = 0.82500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
2.2113 1.5940 1.1201 1.1201 0.9063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21876.86701490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14112818
PAW double counting = 19013.65718089 -18869.37466187
entropy T*S EENTRO = 0.01960149
eigenvalues EBANDS = -2224.03191610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.32602248 eV
energy without entropy = -381.34562397 energy(sigma->0) = -381.33255631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3285595E-01 (-0.2072838E-02)
number of electron 183.9999933 magnetization
augmentation part 6.1592749 magnetization
Broyden mixing:
rms(total) = 0.38096E-01 rms(broyden)= 0.38080E-01
rms(prec ) = 0.55589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
2.3075 2.3075 1.1089 1.1089 0.9825 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21894.56722789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40427435
PAW double counting = 19009.30054598 -18864.95165835
entropy T*S EENTRO = 0.01279582
eigenvalues EBANDS = -2206.62155626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.29316653 eV
energy without entropy = -381.30596236 energy(sigma->0) = -381.29743181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2529638E-01 (-0.3302543E-02)
number of electron 183.9999933 magnetization
augmentation part 6.1562348 magnetization
Broyden mixing:
rms(total) = 0.24642E-01 rms(broyden)= 0.24633E-01
rms(prec ) = 0.36882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.6073 2.6073 1.1269 1.1269 0.9432 0.9536 0.9536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21919.56668463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82913358
PAW double counting = 19019.88409685 -18875.49148822
entropy T*S EENTRO = 0.01160553
eigenvalues EBANDS = -2182.06419307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26787015 eV
energy without entropy = -381.27947568 energy(sigma->0) = -381.27173866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2349701E-02 (-0.1798746E-02)
number of electron 183.9999933 magnetization
augmentation part 6.1538137 magnetization
Broyden mixing:
rms(total) = 0.19574E-01 rms(broyden)= 0.19566E-01
rms(prec ) = 0.28176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
2.6907 2.6907 1.0912 1.0912 0.9297 0.9297 1.1055 1.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21932.98686257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99440844
PAW double counting = 19002.38612824 -18857.97014314
entropy T*S EENTRO = 0.01159953
eigenvalues EBANDS = -2168.83031078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26552045 eV
energy without entropy = -381.27711998 energy(sigma->0) = -381.26938696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6370560E-02 (-0.6942093E-03)
number of electron 183.9999933 magnetization
augmentation part 6.1517852 magnetization
Broyden mixing:
rms(total) = 0.12589E-01 rms(broyden)= 0.12582E-01
rms(prec ) = 0.19750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
3.4383 2.4895 1.3499 1.3499 1.0777 1.0777 0.8947 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21942.34222448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06909504
PAW double counting = 18981.01740740 -18836.59438142
entropy T*S EENTRO = 0.01160014
eigenvalues EBANDS = -2159.56304751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27189101 eV
energy without entropy = -381.28349115 energy(sigma->0) = -381.27575772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6727900E-02 (-0.2509523E-03)
number of electron 183.9999933 magnetization
augmentation part 6.1509778 magnetization
Broyden mixing:
rms(total) = 0.87803E-02 rms(broyden)= 0.87788E-02
rms(prec ) = 0.13411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6378
4.2250 2.5556 2.2089 1.0480 1.0480 1.1988 1.0687 1.0687 0.9326 1.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21952.87976753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.16765852
PAW double counting = 18974.46292631 -18830.03271853
entropy T*S EENTRO = 0.01159704
eigenvalues EBANDS = -2149.13797454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27861891 eV
energy without entropy = -381.29021595 energy(sigma->0) = -381.28248459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1265727E-01 (-0.5078139E-03)
number of electron 183.9999933 magnetization
augmentation part 6.1508267 magnetization
Broyden mixing:
rms(total) = 0.43691E-02 rms(broyden)= 0.43651E-02
rms(prec ) = 0.66313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7772
5.9412 2.7040 2.3575 1.4024 1.0260 1.0260 1.1292 1.1292 0.9862 0.9862
0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21963.06326428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22340402
PAW double counting = 18965.53001791 -18821.09677411
entropy T*S EENTRO = 0.01159630
eigenvalues EBANDS = -2139.02591583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.29127618 eV
energy without entropy = -381.30287248 energy(sigma->0) = -381.29514162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8262946E-02 (-0.2070665E-03)
number of electron 183.9999933 magnetization
augmentation part 6.1519123 magnetization
Broyden mixing:
rms(total) = 0.46744E-02 rms(broyden)= 0.46697E-02
rms(prec ) = 0.56000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6790
5.9316 2.7172 2.4549 1.0049 1.0049 1.2016 1.2016 1.0830 1.0830 1.0472
0.7610 0.6570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21967.14213109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23038318
PAW double counting = 18961.20539327 -18816.76881244
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -2134.96562818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.29953913 eV
energy without entropy = -381.31113544 energy(sigma->0) = -381.30340457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3349035E-02 (-0.2067893E-04)
number of electron 183.9999933 magnetization
augmentation part 6.1513669 magnetization
Broyden mixing:
rms(total) = 0.36344E-02 rms(broyden)= 0.36337E-02
rms(prec ) = 0.44624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7569
6.4809 2.9577 2.4194 1.1289 1.1289 1.2829 1.2829 1.2942 1.0732 1.0732
0.9332 0.9332 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21967.57969481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23163416
PAW double counting = 18967.40890214 -18822.97387972
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -2134.53110611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.30288817 eV
energy without entropy = -381.31448452 energy(sigma->0) = -381.30675362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6141562E-02 (-0.4147797E-04)
number of electron 183.9999933 magnetization
augmentation part 6.1513106 magnetization
Broyden mixing:
rms(total) = 0.20374E-02 rms(broyden)= 0.20367E-02
rms(prec ) = 0.26178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8009
6.8758 3.2816 2.3711 2.3711 1.0433 1.0433 1.2383 1.2383 1.1065 1.1065
0.9824 0.8800 0.8800 0.7939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21968.47489821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22210454
PAW double counting = 18975.43709999 -18831.00109552
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -2133.63349676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.30902973 eV
energy without entropy = -381.32062614 energy(sigma->0) = -381.31289520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4182999E-02 (-0.2773999E-04)
number of electron 183.9999933 magnetization
augmentation part 6.1511105 magnetization
Broyden mixing:
rms(total) = 0.20333E-02 rms(broyden)= 0.20330E-02
rms(prec ) = 0.22784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8397
7.2097 3.7666 2.4927 2.4927 1.0943 1.0943 1.1859 1.1859 1.1672 1.1672
1.0332 1.0332 0.8945 0.8887 0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21968.81706947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21500678
PAW double counting = 18980.26460998 -18835.82822044
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -2133.28879592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31321273 eV
energy without entropy = -381.32480924 energy(sigma->0) = -381.31707823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1404533E-02 (-0.7818562E-05)
number of electron 183.9999933 magnetization
augmentation part 6.1508197 magnetization
Broyden mixing:
rms(total) = 0.13725E-02 rms(broyden)= 0.13720E-02
rms(prec ) = 0.15449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8114
7.3799 3.8580 2.4217 2.4217 1.3373 1.3373 1.0411 1.0411 1.2388 1.2388
0.9537 0.9537 0.9289 0.9289 0.9505 0.9505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21969.00579389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21245389
PAW double counting = 18977.79450650 -18833.35853913
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -2133.09850097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31461726 eV
energy without entropy = -381.32621379 energy(sigma->0) = -381.31848277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5108369E-03 (-0.1745549E-05)
number of electron 183.9999933 magnetization
augmentation part 6.1508596 magnetization
Broyden mixing:
rms(total) = 0.78843E-03 rms(broyden)= 0.78819E-03
rms(prec ) = 0.96071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
7.7281 4.4503 2.4989 2.4989 1.4495 1.4495 1.0473 1.0473 1.3463 1.2464
1.2464 1.0074 1.0074 0.9310 0.9310 0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21969.12546169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21250586
PAW double counting = 18976.28216940 -18831.84640360
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -2132.97919438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31512810 eV
energy without entropy = -381.32672458 energy(sigma->0) = -381.31899359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7664126E-03 (-0.3601823E-05)
number of electron 183.9999933 magnetization
augmentation part 6.1509622 magnetization
Broyden mixing:
rms(total) = 0.46679E-03 rms(broyden)= 0.46641E-03
rms(prec ) = 0.57715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8672
7.9297 4.6622 2.5687 2.5687 1.4816 1.4816 1.6362 1.0447 1.0447 1.2450
1.2450 1.0320 1.0320 0.9953 0.9953 0.8655 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21969.24417702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21169609
PAW double counting = 18976.01488874 -18831.57908174
entropy T*S EENTRO = 0.01159647
eigenvalues EBANDS = -2132.86047688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31589451 eV
energy without entropy = -381.32749098 energy(sigma->0) = -381.31976000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3396384E-03 (-0.8453759E-06)
number of electron 183.9999933 magnetization
augmentation part 6.1509690 magnetization
Broyden mixing:
rms(total) = 0.26306E-03 rms(broyden)= 0.26295E-03
rms(prec ) = 0.34905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9250
8.3326 5.2798 2.9324 2.5181 2.2429 1.4509 1.4509 1.0496 1.0496 1.1649
1.1649 1.2555 1.0148 1.0148 0.9680 0.9680 0.9266 0.9266 0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21969.28632831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21189753
PAW double counting = 18975.76005458 -18831.32419640
entropy T*S EENTRO = 0.01159648
eigenvalues EBANDS = -2132.81891785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31623415 eV
energy without entropy = -381.32783063 energy(sigma->0) = -381.32009964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2202153E-03 (-0.1046391E-05)
number of electron 183.9999933 magnetization
augmentation part 6.1510078 magnetization
Broyden mixing:
rms(total) = 0.18224E-03 rms(broyden)= 0.18213E-03
rms(prec ) = 0.23030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9216
8.4485 5.5355 3.1067 2.3670 2.3670 1.4968 1.4968 1.0446 1.0446 1.3076
1.3076 1.1749 1.1749 1.0161 1.0161 0.9055 0.9055 0.9356 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21969.30571747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21130641
PAW double counting = 18975.16201383 -18830.72609967
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -2132.79921376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31645436 eV
energy without entropy = -381.32805085 energy(sigma->0) = -381.32031986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6707774E-04 (-0.1830248E-06)
number of electron 183.9999933 magnetization
augmentation part 6.1509909 magnetization
Broyden mixing:
rms(total) = 0.16544E-03 rms(broyden)= 0.16540E-03
rms(prec ) = 0.19604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
8.5739 5.8536 3.3126 2.4729 2.4729 1.4871 1.4871 1.5433 1.5433 1.0471
1.0471 1.1487 1.1487 1.0011 1.0011 1.1169 0.9646 0.9646 0.8482 0.8992
0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21969.32080083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21160009
PAW double counting = 18975.08798803 -18830.65213658
entropy T*S EENTRO = 0.01159648
eigenvalues EBANDS = -2132.78442845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31652144 eV
energy without entropy = -381.32811792 energy(sigma->0) = -381.32038694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6638550E-04 (-0.2043176E-06)
number of electron 183.9999933 magnetization
augmentation part 6.1509757 magnetization
Broyden mixing:
rms(total) = 0.17399E-03 rms(broyden)= 0.17396E-03
rms(prec ) = 0.18797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9695
8.6754 6.2121 3.8539 2.6385 2.4164 2.0065 1.4350 1.4350 1.0435 1.0435
1.3541 1.3541 1.1803 1.1803 1.0254 1.0254 0.9100 0.9100 0.9340 0.8755
0.9104 0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21969.33252710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21161094
PAW double counting = 18975.40136667 -18830.96549257
entropy T*S EENTRO = 0.01159648
eigenvalues EBANDS = -2132.77280207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31658783 eV
energy without entropy = -381.32818431 energy(sigma->0) = -381.32045332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2477671E-04 (-0.1619971E-06)
number of electron 183.9999933 magnetization
augmentation part 6.1509666 magnetization
Broyden mixing:
rms(total) = 0.14379E-03 rms(broyden)= 0.14374E-03
rms(prec ) = 0.15062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9200
8.7361 6.1822 3.9272 2.6450 2.2497 2.2497 1.4690 1.4690 1.0436 1.0436
1.3065 1.3065 1.2219 1.2219 1.0191 1.0191 0.8957 0.8957 0.8945 0.8945
0.9232 0.8559 0.6904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21969.33556047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21158832
PAW double counting = 18975.78187747 -18831.34592697
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -2132.76984725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31661260 eV
energy without entropy = -381.32820909 energy(sigma->0) = -381.32047810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6650091E-05 (-0.8156981E-07)
number of electron 183.9999933 magnetization
augmentation part 6.1509666 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15612.88795423
-Hartree energ DENC = -21969.33634125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.21148773
PAW double counting = 18975.67612234 -18831.24014250
entropy T*S EENTRO = 0.01159648
eigenvalues EBANDS = -2132.76900187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31661925 eV
energy without entropy = -381.32821574 energy(sigma->0) = -381.32048475
--------------------------------------------------------------------------------------------------------
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 -57.5503 2 -57.3850 3 -57.9407 4 -57.5790 5 -57.1477
6 -57.9881 7 -93.0226 8 -93.4940 9 -92.9690 10 -92.7355
11 -92.7093 12 -93.1504 13 -93.5395 14 -93.1633 15 -92.8312
16 -92.8672 17 -79.3267 18 -79.6466 19 -80.4015 20 -80.2206
21 -79.6021 22 -79.8291 23 -80.4885 24 -80.2616 25 -71.8375
26 -72.1953 27 -72.1962 28 -71.9762 29 -72.4117 30 -72.2935
31 -41.6642 32 -41.5711 33 -43.3706 34 -41.1804 35 -41.1351
36 -41.2404 37 -41.7383 38 -41.7746 39 -41.7088 40 -44.7239
41 -44.6641 42 -39.6454 43 -39.6600 44 -39.7743 45 -39.6257
46 -39.6496 47 -39.7590 48 -42.8877 49 -42.9067 50 -43.0880
51 -43.6830 52 -41.6975 53 -41.6095 54 -43.6157 55 -41.2605
56 -42.1334 57 -41.5863 58 -41.7839 59 -41.8135 60 -41.7608
61 -44.8109 62 -44.7041 63 -39.9450 64 -39.8838 65 -39.8466
66 -39.8489 67 -39.7808 68 -39.8766 69 -43.1098 70 -43.1166
71 -43.0107 72 -43.0259
E-fermi : -4.5290 XC(G=0): -1.0169 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.9780 2.00000
3 -24.4900 2.00000
4 -24.4228 2.00000
5 -24.2111 2.00000
6 -24.0096 2.00000
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18 -16.6647 2.00000
19 -16.3836 2.00000
20 -16.2370 2.00000
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24 -13.1746 2.00000
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28 -12.4831 2.00000
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89 -5.5672 2.00000
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92 -4.6974 2.00000
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97 -0.1817 -0.00000
98 -0.0911 -0.00000
99 -0.0252 -0.00000
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107 0.5294 -0.00000
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110 0.6360 -0.00000
111 0.6680 -0.00000
112 0.6825 -0.00000
113 0.7221 -0.00000
114 0.7284 -0.00000
115 0.7606 -0.00000
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118 0.8460 0.00000
119 0.8715 0.00000
120 0.8958 0.00000
121 0.9136 0.00000
122 0.9475 0.00000
123 0.9749 0.00000
124 1.0659 0.00000
125 1.0784 0.00000
126 1.0914 0.00000
127 1.1163 0.00000
128 1.1521 0.00000
129 1.1609 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.009
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003
0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.236 -3.064 0.101 0.203 -0.038 0.015 0.031 -0.006
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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
-0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
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0.031 -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 4855.13812 4805.82736 5951.90974 766.92984 -464.37241 1219.69255
Hartree 6779.78281 6958.05021 8231.50666 660.67739 -394.71704 1148.53616
E(xc) -724.30379 -725.05922 -724.69029 0.29698 -0.26503 0.21323
Local -13623.49684-13754.80655-16151.97091 -1421.58336 835.92977 -2368.82792
n-local -65.73314 -62.62596 -64.75287 -0.73945 -0.85231 -2.12634
augment 10.90483 10.15403 10.06885 -0.28591 1.52495 0.01250
Kinetic 2752.71939 2745.54959 2727.69321 -3.92709 23.79363 8.61424
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2258648 -10.1477909 -7.4728817 1.3684153 1.0415481 6.1144231
in kB -0.3962478 -1.8065067 -1.3303202 0.2436049 0.1854161 1.0884878
external PRESSURE = -1.1776916 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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-----------------------------------------------------------------------------------------------
0.404E+02 -.595E+02 -.315E+02 0.156E-12 -.284E-13 -.327E-12 -.403E+02 0.595E+02 0.315E+02 0.823E-03 0.250E-03 -.514E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.69448 10.50755 5.08639 -0.015150 0.008111 0.001029
8.25346 7.90428 4.35348 -0.004543 0.003102 -0.005086
4.34751 9.08349 3.60512 -0.007753 -0.000622 -0.003064
19.11151 12.80853 7.10413 0.100695 -0.014207 -0.065425
16.21639 11.65512 7.12250 2.626371 0.493439 1.808075
17.61314 15.55031 7.10189 0.003109 0.018629 -0.007322
8.31276 9.76825 4.45865 0.023769 0.011711 0.017315
5.29332 10.67804 3.87184 0.003200 0.000462 -0.008629
11.05610 10.75174 5.59960 0.068520 -0.039448 -0.029623
13.73126 9.46316 5.61124 -0.602350 -0.037086 -0.425651
11.48687 8.40995 7.46606 0.032898 0.039712 -0.085340
17.92658 11.53190 6.38562 -0.017691 0.176742 0.428971
19.04039 14.54123 6.43121 0.022971 -0.032999 0.041289
18.83601 8.47942 6.33084 -0.001943 0.020296 -0.028217
16.88923 6.45148 5.27496 0.015114 -0.089782 -0.021709
16.73617 7.36963 8.20033 -0.138793 -0.011956 -0.161420
8.69143 10.43250 2.99253 -0.019855 -0.015003 -0.010977
9.51101 10.17360 5.52391 -0.029982 0.016082 -0.006788
6.02841 11.19392 2.45728 -0.005432 0.021734 -0.002790
4.23295 11.90139 4.27428 -0.008217 -0.019081 0.008933
17.85855 11.69726 4.74040 -0.112193 -0.042835 -0.057346
18.51720 10.03651 6.74921 0.008194 -0.030333 -0.019008
18.91077 14.32661 4.77438 0.011414 -0.017726 -0.028729
20.46976 15.36842 6.66632 -0.016113 0.010424 -0.003570
12.09843 9.49362 6.22426 0.015373 -0.026954 0.107258
10.61343 9.16661 8.74726 -0.008778 0.017511 0.011689
14.38769 11.05701 5.70223 -3.195226 -0.717847 -2.128994
17.47595 7.43549 6.60272 0.031405 0.026369 0.126692
17.79224 7.74464 9.50447 0.118240 0.002928 0.042365
17.94074 5.19765 4.71608 -0.015020 0.012616 0.005522
6.34594 9.93569 5.96400 0.002442 0.000194 -0.008691
6.92891 11.52431 5.44942 0.005851 -0.000927 -0.006366
7.92397 10.83224 2.53142 0.007246 -0.002204 -0.003267
8.09879 7.44560 5.34180 0.000476 -0.004581 -0.006283
9.20524 7.52483 3.95152 -0.001025 -0.006645 0.006051
7.45018 7.56235 3.68280 0.001229 0.000438 0.005760
3.55184 9.20671 2.85440 -0.001209 0.004411 -0.001632
3.88153 8.72819 4.53769 -0.002606 0.001311 0.003034
5.01974 8.28751 3.25073 -0.000349 -0.002031 0.000272
5.47409 11.65613 1.80868 -0.000260 -0.001750 0.007007
3.38165 11.65385 4.66590 0.005371 -0.004191 0.001172
11.54796 11.15156 4.25063 -0.024651 0.006558 0.019829
11.02208 11.92951 6.51599 -0.003062 -0.001166 -0.001252
14.45215 8.41467 6.40087 -0.017926 0.111175 -0.048013
13.79492 9.11659 4.15941 0.049509 -0.056102 0.012144
10.54227 7.42651 6.86229 -0.005104 -0.006736 0.020758
12.67087 7.72522 8.05591 0.011538 -0.011678 0.002414
9.66475 9.49578 8.58325 -0.004203 -0.006573 0.004178
11.09415 9.77387 9.40773 -0.014378 -0.004995 -0.001883
15.07667 11.35624 5.01346 -0.140839 0.099386 -0.060353
14.56344 11.50089 6.60306 -2.061644 0.529411 -0.896621
18.98720 12.83933 8.20031 -0.017678 -0.014230 -0.020391
20.13326 12.43208 6.91729 0.033429 0.036901 -0.000220
18.22765 12.54458 4.41342 0.006153 0.031847 -0.010724
16.21930 11.45526 8.20294 0.250842 0.142223 0.196860
15.55402 10.91498 6.64501 2.777476 -0.678023 1.067825
15.78115 12.65418 6.95839 0.157290 0.067285 0.061510
17.59075 16.55907 6.66132 -0.002756 0.000207 -0.001825
17.67508 15.66078 8.19586 -0.000779 -0.001709 0.003653
16.65128 15.06694 6.87390 -0.004008 0.001889 0.003222
19.15232 15.07413 4.20510 0.001525 0.003494 -0.007074
20.47964 16.06941 7.33557 -0.001536 0.000922 -0.002928
19.18239 8.37806 4.87990 -0.000253 -0.001023 0.000897
20.01132 8.07167 7.15264 0.004846 -0.000684 0.013343
15.63615 5.81084 5.76835 0.013022 0.004645 -0.002272
16.64454 7.30856 4.08134 -0.000621 0.010671 0.004880
15.62073 8.35741 8.29297 0.081353 -0.032435 0.096068
16.21965 5.98160 8.37580 0.010469 -0.006904 0.021307
17.98969 8.71648 9.72889 -0.007595 0.017629 0.017326
18.60255 7.16245 9.70080 0.026512 -0.012758 0.027380
18.67935 5.41862 4.05237 -0.003902 0.001043 -0.003471
18.22743 4.44207 5.33483 -0.012431 0.001719 -0.013073
-----------------------------------------------------------------------------------
total drift: 0.021031 -0.011819 -0.008852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.3166192531 eV
energy without entropy= -381.3282157362 energy(sigma->0) = -381.32048475
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.178
5 0.684 1.533 0.018 2.235
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 0.988 0.239 1.906
11 0.679 0.981 0.235 1.895
12 0.665 0.959 0.337 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.275 1.915
15 0.679 0.980 0.236 1.895
16 0.681 0.981 0.236 1.897
17 1.244 2.949 0.010 4.203
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 4.204
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.973 2.196 0.006 3.175
26 0.964 2.234 0.014 3.211
27 0.976 2.260 0.016 3.251
28 0.975 2.195 0.006 3.175
29 0.963 2.237 0.014 3.215
30 0.964 2.233 0.014 3.210
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 0.152 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 0.160 0.005 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 0.160 0.004 0.000 0.164
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 33.12 55.83 3.03 91.99
total amount of memory used by VASP MPI-rank0 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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): 681.705
User time (sec): 617.134
System time (sec): 64.571
Elapsed time (sec): 683.883
Maximum memory used (kb): 1292940.
Average memory used (kb): N/A
Minor page faults: 371911
Major page faults: 0
Voluntary context switches: 12119