iterations/neb0_image07_iter68_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 12:45:53
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 0.220 0.526 0.335- 31 1.10 32 1.11 8 1.84 7 1.87
2 0.273 0.395 0.287- 36 1.09 34 1.10 35 1.10 7 1.86
3 0.143 0.455 0.236- 37 1.10 39 1.10 38 1.11 8 1.87
4 0.648 0.646 0.478- 53 1.10 52 1.10 13 1.84 12 1.90
5 0.557 0.582 0.507- 56 1.03 55 1.05 57 1.06 12 1.87
6 0.591 0.776 0.477- 60 1.09 58 1.10 59 1.10 13 1.85
7 0.273 0.488 0.292- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.174 0.535 0.255- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.362 0.537 0.369- 43 1.47 42 1.49 18 1.66 25 1.76
10 0.447 0.471 0.352- 45 1.43 44 1.46 27 1.71 25 1.77
11 0.379 0.419 0.494- 46 1.48 47 1.48 26 1.72 25 1.73
12 0.609 0.577 0.440- 22 1.65 21 1.66 5 1.87 4 1.90
13 0.639 0.730 0.431- 24 1.63 23 1.66 4 1.84 6 1.85
14 0.632 0.421 0.427- 64 1.46 63 1.50 22 1.63 28 1.74
15 0.566 0.323 0.357- 65 1.50 66 1.51 28 1.71 30 1.73
16 0.561 0.369 0.552- 67 1.47 68 1.51 29 1.71 28 1.79
17 0.287 0.520 0.195- 33 0.98 7 1.65
18 0.309 0.511 0.368- 7 1.65 9 1.66
19 0.198 0.562 0.160- 40 0.96 8 1.68
20 0.138 0.595 0.282- 41 0.96 8 1.67
21 0.594 0.587 0.334- 54 0.98 12 1.66
22 0.627 0.500 0.452- 14 1.63 12 1.65
23 0.634 0.716 0.322- 61 0.97 13 1.66
24 0.684 0.774 0.444- 62 0.98 13 1.63
25 0.395 0.469 0.406- 11 1.73 9 1.76 10 1.77
26 0.351 0.460 0.579- 49 1.02 48 1.02 11 1.72
27 0.462 0.552 0.335- 50 0.90 51 0.98 10 1.71
28 0.585 0.372 0.443- 15 1.71 14 1.74 16 1.79
29 0.597 0.386 0.637- 69 1.01 70 1.01 16 1.71
30 0.600 0.260 0.318- 72 1.02 71 1.02 15 1.73
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.576 0.359- 1 1.11
33 0.262 0.542 0.164- 17 0.98
34 0.268 0.372 0.353- 2 1.10
35 0.305 0.377 0.261- 2 1.10
36 0.246 0.378 0.242- 2 1.09
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.299- 3 1.11
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.584 0.117- 19 0.96
41 0.110 0.582 0.309- 20 0.96
42 0.375 0.557 0.277- 9 1.49
43 0.366 0.594 0.430- 9 1.47
44 0.480 0.437 0.408- 10 1.46
45 0.449 0.440 0.266- 10 1.43
46 0.348 0.368 0.458- 11 1.48
47 0.420 0.388 0.531- 11 1.48
48 0.319 0.475 0.568- 26 1.02
49 0.368 0.488 0.623- 26 1.02
50 0.488 0.573 0.319- 27 0.90
51 0.448 0.584 0.377- 27 0.98
52 0.643 0.645 0.551- 4 1.10
53 0.682 0.629 0.467- 4 1.10
54 0.607 0.626 0.303- 21 0.98
55 0.562 0.586 0.577- 5 1.05
56 0.542 0.535 0.498- 5 1.03
57 0.534 0.620 0.488- 5 1.06
58 0.590 0.826 0.447- 6 1.10
59 0.592 0.782 0.550- 6 1.10
60 0.559 0.751 0.461- 6 1.09
61 0.640 0.754 0.283- 23 0.97
62 0.686 0.807 0.493- 24 0.98
63 0.642 0.417 0.329- 14 1.50
64 0.670 0.399 0.480- 14 1.46
65 0.524 0.291 0.389- 15 1.50
66 0.557 0.365 0.276- 15 1.51
67 0.524 0.417 0.560- 16 1.47
68 0.544 0.298 0.562- 16 1.51
69 0.602 0.434 0.654- 29 1.01
70 0.624 0.358 0.651- 29 1.01
71 0.624 0.270 0.273- 30 1.02
72 0.609 0.221 0.358- 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)
0.219922350 0.525862360 0.334739430
0.272729870 0.395259550 0.287029580
0.142551030 0.454766830 0.236307940
0.648009370 0.646417350 0.478205820
0.556722710 0.581867330 0.507338790
0.590770530 0.775599380 0.477076540
0.272743180 0.488013840 0.292470450
0.173715680 0.534835020 0.254524790
0.361978330 0.536682460 0.369378830
0.447369680 0.470691630 0.352319870
0.378740250 0.418505430 0.494152620
0.609030830 0.577285370 0.439724610
0.639173390 0.730264850 0.430613570
0.632295190 0.421058070 0.426827110
0.566160830 0.323239620 0.357299990
0.560848580 0.368583000 0.551823220
0.286755520 0.519941350 0.194860800
0.309297600 0.511219770 0.368499050
0.198233840 0.561546810 0.160229510
0.137942160 0.595268100 0.282439340
0.593648620 0.586805530 0.334053370
0.627439170 0.499934560 0.452409820
0.634452000 0.715814410 0.322238680
0.684479210 0.773893250 0.444457480
0.394800020 0.468840430 0.406080660
0.351105100 0.459576020 0.578730680
0.462068480 0.552227120 0.335015730
0.584802490 0.372428970 0.442749060
0.596562410 0.386218960 0.637485490
0.599717910 0.259715100 0.317563930
0.209012130 0.497359470 0.393735770
0.228908770 0.576407280 0.358549500
0.261979060 0.541910930 0.164182300
0.267590390 0.372468360 0.352875670
0.304559340 0.376613370 0.260510770
0.246253880 0.378087230 0.242314190
0.115949300 0.460725900 0.186168560
0.127070540 0.437312950 0.298989440
0.165076470 0.414700630 0.213131500
0.179834550 0.583710600 0.117090910
0.110085090 0.581940780 0.308616810
0.374869730 0.556560510 0.277153500
0.365866970 0.594404270 0.429741470
0.480131850 0.436861750 0.408416700
0.449466810 0.439939150 0.266257720
0.347611870 0.367639950 0.458444030
0.419696810 0.387699240 0.530951760
0.319002310 0.474615860 0.568332720
0.368121290 0.488322430 0.622912180
0.487701940 0.572518170 0.319444040
0.447856580 0.583565350 0.376741240
0.643451570 0.645078520 0.551145380
0.682293680 0.629059550 0.467454910
0.606533560 0.625673000 0.303350050
0.561511670 0.586169070 0.576689720
0.542487700 0.535225670 0.498299050
0.534334070 0.620355240 0.487805850
0.589748320 0.825583060 0.447101810
0.591999700 0.782106660 0.549757090
0.559029490 0.751334870 0.461292080
0.640289850 0.753527470 0.283228190
0.685745870 0.806668280 0.492929360
0.642036780 0.417238810 0.328567220
0.670466250 0.399029950 0.479889510
0.523898860 0.290747100 0.388741660
0.556899490 0.365479110 0.275868810
0.523914910 0.416540650 0.559814010
0.543565780 0.298116870 0.561719920
0.601856670 0.434483840 0.653519060
0.623534120 0.357751890 0.651008860
0.624409910 0.270483980 0.272822030
0.608957610 0.220922640 0.357595970
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)
0.21992235 0.52586236 0.33473943
0.27272987 0.39525955 0.28702958
0.14255103 0.45476683 0.23630794
0.64800937 0.64641735 0.47820582
0.55672271 0.58186733 0.50733879
0.59077053 0.77559938 0.47707654
0.27274318 0.48801384 0.29247045
0.17371568 0.53483502 0.25452479
0.36197833 0.53668246 0.36937883
0.44736968 0.47069163 0.35231987
0.37874025 0.41850543 0.49415262
0.60903083 0.57728537 0.43972461
0.63917339 0.73026485 0.43061357
0.63229519 0.42105807 0.42682711
0.56616083 0.32323962 0.35729999
0.56084858 0.36858300 0.55182322
0.28675552 0.51994135 0.19486080
0.30929760 0.51121977 0.36849905
0.19823384 0.56154681 0.16022951
0.13794216 0.59526810 0.28243934
0.59364862 0.58680553 0.33405337
0.62743917 0.49993456 0.45240982
0.63445200 0.71581441 0.32223868
0.68447921 0.77389325 0.44445748
0.39480002 0.46884043 0.40608066
0.35110510 0.45957602 0.57873068
0.46206848 0.55222712 0.33501573
0.58480249 0.37242897 0.44274906
0.59656241 0.38621896 0.63748549
0.59971791 0.25971510 0.31756393
0.20901213 0.49735947 0.39373577
0.22890877 0.57640728 0.35854950
0.26197906 0.54191093 0.16418230
0.26759039 0.37246836 0.35287567
0.30455934 0.37661337 0.26051077
0.24625388 0.37808723 0.24231419
0.11594930 0.46072590 0.18616856
0.12707054 0.43731295 0.29898944
0.16507647 0.41470063 0.21313150
0.17983455 0.58371060 0.11709091
0.11008509 0.58194078 0.30861681
0.37486973 0.55656051 0.27715350
0.36586697 0.59440427 0.42974147
0.48013185 0.43686175 0.40841670
0.44946681 0.43993915 0.26625772
0.34761187 0.36763995 0.45844403
0.41969681 0.38769924 0.53095176
0.31900231 0.47461586 0.56833272
0.36812129 0.48832243 0.62291218
0.48770194 0.57251817 0.31944404
0.44785658 0.58356535 0.37674124
0.64345157 0.64507852 0.55114538
0.68229368 0.62905955 0.46745491
0.60653356 0.62567300 0.30335005
0.56151167 0.58616907 0.57668972
0.54248770 0.53522567 0.49829905
0.53433407 0.62035524 0.48780585
0.58974832 0.82558306 0.44710181
0.59199970 0.78210666 0.54975709
0.55902949 0.75133487 0.46129208
0.64028985 0.75352747 0.28322819
0.68574587 0.80666828 0.49292936
0.64203678 0.41723881 0.32856722
0.67046625 0.39902995 0.47988951
0.52389886 0.29074710 0.38874166
0.55689949 0.36547911 0.27586881
0.52391491 0.41654065 0.55981401
0.54356578 0.29811687 0.56171992
0.60185667 0.43448384 0.65351906
0.62353412 0.35775189 0.65100886
0.62440991 0.27048398 0.27282203
0.60895761 0.22092264 0.35759597
position of ions in cartesian coordinates (Angst):
6.59767050 10.51724720 5.02109145
8.18189610 7.90519100 4.30544370
4.27653090 9.09533660 3.54461910
19.44028110 12.92834700 7.17308730
16.70168130 11.63734660 7.61008185
17.72311590 15.51198760 7.15614810
8.18229540 9.76027680 4.38705675
5.21147040 10.69670040 3.81787185
10.85934990 10.73364920 5.54068245
13.42109040 9.41383260 5.28479805
11.36220750 8.37010860 7.41228930
18.27092490 11.54570740 6.59586915
19.17520170 14.60529700 6.45920355
18.96885570 8.42116140 6.40240665
16.98482490 6.46479240 5.35949985
16.82545740 7.37166000 8.27734830
8.60266560 10.39882700 2.92291200
9.27892800 10.22439540 5.52748575
5.94701520 11.23093620 2.40344265
4.13826480 11.90536200 4.23659010
17.80945860 11.73611060 5.01080055
18.82317510 9.99869120 6.78614730
19.03356000 14.31628820 4.83358020
20.53437630 15.47786500 6.66686220
11.84400060 9.37680860 6.09120990
10.53315300 9.19152040 8.68096020
13.86205440 11.04454240 5.02523595
17.54407470 7.44857940 6.64123590
17.89687230 7.72437920 9.56228235
17.99153730 5.19430200 4.76345895
6.27036390 9.94718940 5.90603655
6.86726310 11.52814560 5.37824250
7.85937180 10.83821860 2.46273450
8.02771170 7.44936720 5.29313505
9.13678020 7.53226740 3.90766155
7.38761640 7.56174460 3.63471285
3.47847900 9.21451800 2.79252840
3.81211620 8.74625900 4.48484160
4.95229410 8.29401260 3.19697250
5.39503650 11.67421200 1.75636365
3.30255270 11.63881560 4.62925215
11.24609190 11.13121020 4.15730250
10.97600910 11.88808540 6.44612205
14.40395550 8.73723500 6.12625050
13.48400430 8.79878300 3.99386580
10.42835610 7.35279900 6.87666045
12.59090430 7.75398480 7.96427640
9.57006930 9.49231720 8.52499080
11.04363870 9.76644860 9.34368270
14.63105820 11.45036340 4.79166060
13.43569740 11.67130700 5.65111860
19.30354710 12.90157040 8.26718070
20.46881040 12.58119100 7.01182365
18.19600680 12.51346000 4.55025075
16.84535010 11.72338140 8.65034580
16.27463100 10.70451340 7.47448575
16.03002210 12.40710480 7.31708775
17.69244960 16.51166120 6.70652715
17.75999100 15.64213320 8.24635635
16.77088470 15.02669740 6.91938120
19.20869550 15.07054940 4.24842285
20.57237610 16.13336560 7.39394040
19.26110340 8.34477620 4.92850830
20.11398750 7.98059900 7.19834265
15.71696580 5.81494200 5.83112490
16.70698470 7.30958220 4.13803215
15.71744730 8.33081300 8.39721015
16.30697340 5.96233740 8.42579880
18.05570010 8.68967680 9.80278590
18.70602360 7.15503780 9.76513290
18.73229730 5.40967960 4.09233045
18.26872830 4.41845280 5.36393955
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 2393
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1460373E+04 (-0.4431630E+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 = 15080.00386366
-Hartree energ DENC = -20577.23748366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.97336186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03777648
eigenvalues EBANDS = -1113.25443279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1460.37303774 eV
energy without entropy = 1460.33526126 energy(sigma->0) = 1460.36044558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1231038E+04 (-0.1153749E+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 = 15080.00386366
-Hartree energ DENC = -20577.23748366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.97336186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02326698
eigenvalues EBANDS = -2344.27804986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.33491117 eV
energy without entropy = 229.31164418 energy(sigma->0) = 229.32715551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5953860E+03 (-0.5919544E+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 = 15080.00386366
-Hartree energ DENC = -20577.23748366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.97336186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03400024
eigenvalues EBANDS = -2939.67476693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.05107264 eV
energy without entropy = -366.08507288 energy(sigma->0) = -366.06240606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6782160E+02 (-0.6757027E+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 = 15080.00386366
-Hartree energ DENC = -20577.23748366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.97336186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02882809
eigenvalues EBANDS = -3007.49118986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.87266773 eV
energy without entropy = -433.90149582 energy(sigma->0) = -433.88227709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1505251E+01 (-0.1502563E+01)
number of electron 184.0000010 magnetization
augmentation part 8.3551752 magnetization
Broyden mixing:
rms(total) = 0.43369E+01 rms(broyden)= 0.43345E+01
rms(prec ) = 0.44985E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -20577.23748366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.97336186
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02934237
eigenvalues EBANDS = -3008.99695503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.37791861 eV
energy without entropy = -435.40726098 energy(sigma->0) = -435.38769940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4742135E+02 (-0.1520500E+02)
number of electron 184.0000014 magnetization
augmentation part 6.4522593 magnetization
Broyden mixing:
rms(total) = 0.21302E+01 rms(broyden)= 0.21294E+01
rms(prec ) = 0.21688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
1.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21011.53882265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.61791966
PAW double counting = 10236.12499249 -10090.75436806
entropy T*S EENTRO = 0.03436184
eigenvalues EBANDS = -2547.68622281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.95657028 eV
energy without entropy = -387.99093212 energy(sigma->0) = -387.96802423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3680739E+01 (-0.1374298E+01)
number of electron 184.0000017 magnetization
augmentation part 6.1496244 magnetization
Broyden mixing:
rms(total) = 0.10576E+01 rms(broyden)= 0.10574E+01
rms(prec ) = 0.10830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
1.2816 1.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21158.77572681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.06299195
PAW double counting = 15358.31879774 -15213.74316732
entropy T*S EENTRO = 0.02833376
eigenvalues EBANDS = -2404.41263006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.27583148 eV
energy without entropy = -384.30416524 energy(sigma->0) = -384.28527607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1457573E+01 (-0.2585046E+00)
number of electron 184.0000017 magnetization
augmentation part 6.2435933 magnetization
Broyden mixing:
rms(total) = 0.44368E+00 rms(broyden)= 0.44363E+00
rms(prec ) = 0.46246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.2711 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21232.99209996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02814975
PAW double counting = 17617.96160503 -17473.61745997
entropy T*S EENTRO = 0.01644777
eigenvalues EBANDS = -2332.46047064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81825877 eV
energy without entropy = -382.83470654 energy(sigma->0) = -382.82374136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6059542E+00 (-0.6789664E-01)
number of electron 184.0000017 magnetization
augmentation part 6.2150359 magnetization
Broyden mixing:
rms(total) = 0.98783E-01 rms(broyden)= 0.98713E-01
rms(prec ) = 0.11923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.2655 1.0298 1.0298 1.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21319.13973792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29852675
PAW double counting = 19378.42235199 -19234.40422486
entropy T*S EENTRO = 0.03217268
eigenvalues EBANDS = -2249.66696249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21230461 eV
energy without entropy = -382.24447728 energy(sigma->0) = -382.22302883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5435300E-01 (-0.2168231E-01)
number of electron 184.0000017 magnetization
augmentation part 6.2008425 magnetization
Broyden mixing:
rms(total) = 0.10029E+00 rms(broyden)= 0.10019E+00
rms(prec ) = 0.11653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
2.2489 1.2972 0.9991 0.9991 0.5224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21341.64020973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85277256
PAW double counting = 19430.38425560 -19286.32132557
entropy T*S EENTRO = 0.03391013
eigenvalues EBANDS = -2227.71292386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.15795161 eV
energy without entropy = -382.19186174 energy(sigma->0) = -382.16925498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1607985E-01 (-0.1392840E-01)
number of electron 184.0000016 magnetization
augmentation part 6.2045877 magnetization
Broyden mixing:
rms(total) = 0.65613E-01 rms(broyden)= 0.65469E-01
rms(prec ) = 0.81981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
2.2151 1.5460 1.1468 1.1468 0.8965 0.3709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21348.03765159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94137011
PAW double counting = 19428.66836986 -19284.57780791
entropy T*S EENTRO = 0.03817910
eigenvalues EBANDS = -2221.41990058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14187176 eV
energy without entropy = -382.18005086 energy(sigma->0) = -382.15459812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2956165E-01 (-0.2215062E-02)
number of electron 184.0000016 magnetization
augmentation part 6.2053004 magnetization
Broyden mixing:
rms(total) = 0.41837E-01 rms(broyden)= 0.41825E-01
rms(prec ) = 0.57015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.4778 2.4778 1.1224 1.1224 0.9186 0.7832 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21365.93578948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.25399054
PAW double counting = 19446.16323921 -19302.01699906
entropy T*S EENTRO = 0.03989118
eigenvalues EBANDS = -2203.86221176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.11231011 eV
energy without entropy = -382.15220129 energy(sigma->0) = -382.12560717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1941002E-01 (-0.2016794E-02)
number of electron 184.0000017 magnetization
augmentation part 6.2007657 magnetization
Broyden mixing:
rms(total) = 0.24404E-01 rms(broyden)= 0.24333E-01
rms(prec ) = 0.35037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
2.4974 2.4974 1.1637 1.1637 1.0176 0.8103 0.8103 0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21390.02904824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.65131393
PAW double counting = 19437.26319509 -19293.06229619
entropy T*S EENTRO = 0.03865206
eigenvalues EBANDS = -2180.20028599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09290008 eV
energy without entropy = -382.13155214 energy(sigma->0) = -382.10578410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3213555E-02 (-0.1019804E-02)
number of electron 184.0000016 magnetization
augmentation part 6.1983538 magnetization
Broyden mixing:
rms(total) = 0.21218E-01 rms(broyden)= 0.21191E-01
rms(prec ) = 0.29512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
2.8045 2.6337 1.2012 1.2012 1.0182 1.0182 0.7359 0.6723 0.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21398.66023936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.76632419
PAW double counting = 19434.75243315 -19290.54938296
entropy T*S EENTRO = 0.03820439
eigenvalues EBANDS = -2171.68902229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09611364 eV
energy without entropy = -382.13431803 energy(sigma->0) = -382.10884843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4730169E-02 (-0.3456615E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1972739 magnetization
Broyden mixing:
rms(total) = 0.12137E-01 rms(broyden)= 0.12128E-01
rms(prec ) = 0.18856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
3.4428 2.5149 1.4499 1.4499 1.0047 1.0047 0.9872 0.7179 0.7179 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21409.27619441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.86417415
PAW double counting = 19409.09442650 -19264.87388053
entropy T*S EENTRO = 0.03808211
eigenvalues EBANDS = -2161.19302089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10084381 eV
energy without entropy = -382.13892592 energy(sigma->0) = -382.11353784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1059394E-01 (-0.5309625E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1961559 magnetization
Broyden mixing:
rms(total) = 0.92109E-02 rms(broyden)= 0.91979E-02
rms(prec ) = 0.12881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
4.3524 2.4857 2.1484 1.1677 1.1677 1.0516 1.0516 0.9452 0.6555 0.6555
0.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21420.27053282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.95352162
PAW double counting = 19390.27523129 -19246.04701656
entropy T*S EENTRO = 0.03732092
eigenvalues EBANDS = -2150.30553146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.11143774 eV
energy without entropy = -382.14875866 energy(sigma->0) = -382.12387805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9306735E-02 (-0.2787972E-03)
number of electron 184.0000016 magnetization
augmentation part 6.1960569 magnetization
Broyden mixing:
rms(total) = 0.72798E-02 rms(broyden)= 0.72771E-02
rms(prec ) = 0.91156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
5.1189 2.4055 2.4055 1.2173 1.2173 1.0839 1.0839 0.8950 0.8950 0.7166
0.7166 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21427.42575852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.99751039
PAW double counting = 19381.94935367 -19237.71878169
entropy T*S EENTRO = 0.03679180
eigenvalues EBANDS = -2143.20542938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.12074448 eV
energy without entropy = -382.15753628 energy(sigma->0) = -382.13300841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7745352E-02 (-0.8166008E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1966651 magnetization
Broyden mixing:
rms(total) = 0.46948E-02 rms(broyden)= 0.46884E-02
rms(prec ) = 0.59064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5539
5.4295 2.4558 2.4558 1.4585 1.4585 1.0617 1.0617 1.0045 1.0045 1.0098
0.6881 0.6881 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21430.36752516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 469.00361770
PAW double counting = 19384.33532105 -19240.10357761
entropy T*S EENTRO = 0.03696733
eigenvalues EBANDS = -2140.27886239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.12848983 eV
energy without entropy = -382.16545716 energy(sigma->0) = -382.14081227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8420258E-02 (-0.4552546E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1962262 magnetization
Broyden mixing:
rms(total) = 0.25571E-02 rms(broyden)= 0.25559E-02
rms(prec ) = 0.35115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
6.7472 3.0714 2.3213 1.8839 1.3518 1.3518 1.0639 1.0639 0.9474 0.9474
0.8887 0.6941 0.6941 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21431.87667105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.99804119
PAW double counting = 19393.48444002 -19249.25343060
entropy T*S EENTRO = 0.03685415
eigenvalues EBANDS = -2138.77171305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.13691009 eV
energy without entropy = -382.17376424 energy(sigma->0) = -382.14919481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5513260E-02 (-0.3020001E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1963774 magnetization
Broyden mixing:
rms(total) = 0.23021E-02 rms(broyden)= 0.22971E-02
rms(prec ) = 0.27681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
7.0093 3.1984 2.3150 2.3150 1.3256 1.3256 1.0534 1.0534 1.0992 1.0992
0.9547 0.4236 0.8426 0.6958 0.6958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21433.09662853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.98887466
PAW double counting = 19396.35189699 -19252.11996974
entropy T*S EENTRO = 0.03701184
eigenvalues EBANDS = -2137.54917782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14242335 eV
energy without entropy = -382.17943519 energy(sigma->0) = -382.15476063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2740287E-02 (-0.1974807E-04)
number of electron 184.0000016 magnetization
augmentation part 6.1964030 magnetization
Broyden mixing:
rms(total) = 0.12428E-02 rms(broyden)= 0.12400E-02
rms(prec ) = 0.15591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6776
7.3385 3.5917 2.2504 1.9161 1.4846 1.2664 1.2664 1.1122 1.1122 0.4236
1.0258 0.9376 0.9376 0.6941 0.6941 0.7911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21433.32813533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.98406898
PAW double counting = 19396.23612170 -19252.00375805
entropy T*S EENTRO = 0.03680095
eigenvalues EBANDS = -2137.31583114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14516364 eV
energy without entropy = -382.18196458 energy(sigma->0) = -382.15743062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1249199E-02 (-0.3809360E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1962119 magnetization
Broyden mixing:
rms(total) = 0.10052E-02 rms(broyden)= 0.10049E-02
rms(prec ) = 0.12266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
7.6496 3.9183 2.3934 2.3934 1.6190 1.6190 1.0230 1.0230 1.1520 1.1520
0.9879 0.9879 1.0063 0.4236 0.8112 0.6958 0.6958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21433.50749068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.98308960
PAW double counting = 19396.67973554 -19252.44817349
entropy T*S EENTRO = 0.03678441
eigenvalues EBANDS = -2137.13592747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14641283 eV
energy without entropy = -382.18319725 energy(sigma->0) = -382.15867431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1157528E-02 (-0.5282560E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1963030 magnetization
Broyden mixing:
rms(total) = 0.55310E-03 rms(broyden)= 0.55276E-03
rms(prec ) = 0.70490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7880
8.0601 4.7948 2.5354 2.5354 1.5413 1.5413 1.2101 1.2101 1.2568 1.0209
1.0209 0.4236 0.9957 0.9957 0.6954 0.6954 0.8774 0.7733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21433.59405913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.98050326
PAW double counting = 19396.33330808 -19252.10122679
entropy T*S EENTRO = 0.03680859
eigenvalues EBANDS = -2137.04847363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14757036 eV
energy without entropy = -382.18437896 energy(sigma->0) = -382.15983989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5602756E-03 (-0.2222660E-05)
number of electron 184.0000016 magnetization
augmentation part 6.1962706 magnetization
Broyden mixing:
rms(total) = 0.35363E-03 rms(broyden)= 0.35325E-03
rms(prec ) = 0.44865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7922
8.3113 4.8997 2.6306 2.6306 1.3535 1.3535 1.5092 1.5092 1.0411 1.0411
0.4236 1.1561 1.1561 0.9950 0.9950 0.6956 0.6956 0.8270 0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21433.64197097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.98006652
PAW double counting = 19396.66157009 -19252.42970522
entropy T*S EENTRO = 0.03684854
eigenvalues EBANDS = -2137.00050885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14813064 eV
energy without entropy = -382.18497918 energy(sigma->0) = -382.16041348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2270292E-03 (-0.7130856E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1962198 magnetization
Broyden mixing:
rms(total) = 0.31294E-03 rms(broyden)= 0.31272E-03
rms(prec ) = 0.37480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8140
8.3694 5.4484 2.6556 2.6556 1.5543 1.5543 1.5466 1.5466 1.2446 1.2446
1.0186 1.0186 0.4236 0.9844 0.9844 0.6952 0.6952 0.9348 0.9348 0.7699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21433.67538567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.98034626
PAW double counting = 19396.37098003 -19252.13922000
entropy T*S EENTRO = 0.03682957
eigenvalues EBANDS = -2136.96747711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14835767 eV
energy without entropy = -382.18518724 energy(sigma->0) = -382.16063419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1398043E-03 (-0.5284814E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1962036 magnetization
Broyden mixing:
rms(total) = 0.22286E-03 rms(broyden)= 0.22267E-03
rms(prec ) = 0.26013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8337
8.5167 5.5428 3.0037 2.5381 1.9377 1.6734 1.6734 1.3058 1.3058 1.0662
1.0662 1.1766 1.1766 0.4236 0.9990 0.9990 1.0585 0.6953 0.6953 0.8772
0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21433.68587039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.98019345
PAW double counting = 19396.42246531 -19252.19082270
entropy T*S EENTRO = 0.03682813
eigenvalues EBANDS = -2136.95686052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14849747 eV
energy without entropy = -382.18532560 energy(sigma->0) = -382.16077352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8040804E-04 (-0.2807847E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1962140 magnetization
Broyden mixing:
rms(total) = 0.12128E-03 rms(broyden)= 0.12109E-03
rms(prec ) = 0.14698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8725
8.6095 6.0271 3.6576 2.5648 2.2659 1.5779 1.5779 1.4033 1.4033 1.3233
1.1905 1.1905 1.0397 1.0397 0.4236 0.9913 0.9913 0.6953 0.6953 0.9123
0.8337 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21433.70558441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.98027406
PAW double counting = 19396.14356880 -19251.91185096
entropy T*S EENTRO = 0.03684377
eigenvalues EBANDS = -2136.93739840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14857788 eV
energy without entropy = -382.18542165 energy(sigma->0) = -382.16085914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3741321E-04 (-0.2319783E-06)
number of electron 184.0000016 magnetization
augmentation part 6.1962419 magnetization
Broyden mixing:
rms(total) = 0.11736E-03 rms(broyden)= 0.11729E-03
rms(prec ) = 0.13040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8335
8.6247 6.0984 3.7457 2.5538 2.3002 1.3317 1.3317 1.5592 1.5592 0.4236
1.0648 1.0648 1.2651 1.0803 1.0803 0.6953 0.6953 1.0465 1.0465 0.9522
0.9522 0.9258 0.7732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21433.70868788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.98009478
PAW double counting = 19395.98627474 -19251.75449758
entropy T*S EENTRO = 0.03685576
eigenvalues EBANDS = -2136.93422436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14861529 eV
energy without entropy = -382.18547105 energy(sigma->0) = -382.16090054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7901817E-05 (-0.6028207E-07)
number of electron 184.0000016 magnetization
augmentation part 6.1962419 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15080.00386366
-Hartree energ DENC = -21433.71252869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.98020661
PAW double counting = 19396.07539582 -19251.84364197
entropy T*S EENTRO = 0.03685089
eigenvalues EBANDS = -2136.93047512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14862319 eV
energy without entropy = -382.18547409 energy(sigma->0) = -382.16090683
--------------------------------------------------------------------------------------------------------
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 -57.5118 2 -57.4075 3 -57.9412 4 -57.5904 5 -57.1487
6 -57.9996 7 -92.9778 8 -93.4586 9 -93.0997 10 -92.7099
11 -92.6688 12 -93.1785 13 -93.4604 14 -93.1080 15 -92.5924
16 -92.9334 17 -79.4051 18 -79.6062 19 -80.3928 20 -80.1919
21 -79.5101 22 -79.8615 23 -80.5589 24 -80.3702 25 -71.9486
26 -72.1255 27 -72.1742 28 -71.9618 29 -72.5266 30 -72.0389
31 -41.7038 32 -41.5808 33 -43.4718 34 -41.2262 35 -41.1909
36 -41.3268 37 -41.7096 38 -41.7434 39 -41.6765 40 -44.8563
41 -44.7430 42 -39.7504 43 -40.0936 44 -39.6969 45 -39.8881
46 -39.6592 47 -39.8036 48 -42.8250 49 -42.9057 50 -44.6690
51 -43.3879 52 -41.7506 53 -41.6623 54 -43.5522 55 -41.5926
56 -41.6791 57 -41.5131 58 -41.8902 59 -41.8947 60 -41.8341
61 -44.8794 62 -44.7084 63 -39.7302 64 -40.0212 65 -39.5495
66 -39.4438 67 -39.9644 68 -39.7646 69 -43.3200 70 -43.3038
71 -42.7328 72 -42.7887
E-fermi : -5.0121 XC(G=0): -1.0243 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1960 2.00000
2 -24.9963 2.00000
3 -24.6147 2.00000
4 -24.4541 2.00000
5 -24.1632 2.00000
6 -24.0587 2.00000
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19 -16.4526 2.00000
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88 -5.7412 2.00000
89 -5.6085 2.00021
90 -5.3180 2.05262
91 -5.2089 2.04679
92 -5.1467 1.90038
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94 -0.7280 -0.00000
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96 -0.2542 -0.00000
97 -0.1745 -0.00000
98 -0.1277 -0.00000
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107 0.5185 0.00000
108 0.5346 0.00000
109 0.5583 0.00000
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112 0.6856 0.00000
113 0.6981 0.00000
114 0.7135 0.00000
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120 0.8807 0.00000
121 0.9146 0.00000
122 0.9280 0.00000
123 1.0036 0.00000
124 1.0515 0.00000
125 1.0726 0.00000
126 1.0897 0.00000
127 1.1063 0.00000
128 1.1512 0.00000
129 1.1661 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.993 0.001 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.001 -4.312 0.001 -0.003 8.437 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.424
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-0.010 -0.013 -0.003 8.433 -0.001 0.005 -18.635 0.003
0.003 0.004 0.005 -0.001 8.424 -0.010 0.003 -18.619
total augmentation occupancy for first ion, spin component: 1
7.370 -3.141 0.087 0.182 -0.019 0.013 0.029 -0.003
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0.087 -0.067 1.593 -0.003 -0.009 0.138 -0.003 0.005
0.182 -0.146 -0.003 1.596 0.009 -0.003 0.133 -0.001
-0.019 0.025 -0.009 0.009 1.631 0.005 -0.001 0.126
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0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000
-0.003 0.002 0.005 -0.001 0.126 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 4698.96732 4552.18844 5828.83559 620.60474 -493.31142 1186.06577
Hartree 6680.18442 6649.14481 8104.39638 547.08724 -421.04540 1155.50036
E(xc) -725.71400 -726.01958 -726.11601 0.15179 -0.42048 -0.24945
Local -13359.82459-13183.55576-15913.30336 -1164.14304 892.28303 -2347.69598
n-local -68.40839 -64.02503 -65.69335 -0.99078 2.05727 0.30291
augment 10.83594 10.10098 10.08519 -0.31632 1.36297 -0.14809
Kinetic 2753.23362 2746.67714 2744.07579 -0.22765 20.54273 7.54591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.0370637 -2.7262488 -4.9570291 2.1659783 1.4687072 1.3214289
in kB 0.3626375 -0.4853260 -0.8824489 0.3855868 0.2614588 0.2352404
external PRESSURE = -0.3350458 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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-----------------------------------------------------------------------------------------------
0.416E+02 -.537E+02 -.332E+02 0.277E-12 0.995E-13 0.711E-14 -.416E+02 0.537E+02 0.332E+02 0.118E-02 -.192E-02 -.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.59767 10.51725 5.02109 -0.202608 0.056739 -0.005467
8.18190 7.90519 4.30544 -0.007128 -0.058416 0.022793
4.27653 9.09534 3.54462 -0.031802 -0.068657 0.005088
19.44028 12.92835 7.17309 -0.248744 -1.358694 0.117360
16.70168 11.63735 7.61008 1.537403 0.738182 -0.632577
17.72312 15.51199 7.15615 -0.241254 0.234057 0.016106
8.18230 9.76028 4.38706 0.142812 0.087462 0.169109
5.21147 10.69670 3.81787 -0.202275 0.052929 -0.187317
10.85935 10.73365 5.54068 -0.590375 -0.985437 -0.286880
13.42109 9.41383 5.28480 -0.178584 0.065112 0.859540
11.36221 8.37011 7.41229 -0.191799 -0.010016 0.271088
18.27092 11.54571 6.59587 -0.641845 0.327527 0.003010
19.17520 14.60530 6.45920 -0.265391 -0.800607 0.384038
18.96886 8.42116 6.40241 -0.251148 -0.066654 -0.821524
16.98482 6.46479 5.35950 -0.708318 -0.500312 -1.179006
16.82546 7.37166 8.27735 -0.042220 -0.774683 -0.767424
8.60267 10.39883 2.92291 -0.006236 -0.022039 -0.010391
9.27893 10.22440 5.52749 0.625819 0.262645 0.200639
5.94702 11.23094 2.40344 0.269308 -0.297494 0.522551
4.13826 11.90536 4.23659 0.370433 0.065954 -0.203447
17.80946 11.73611 5.01080 0.285018 0.161412 -0.162301
18.82318 9.99869 6.78615 0.032295 0.836880 0.325735
19.03356 14.31629 4.83358 -0.049826 0.148914 -0.443000
20.53438 15.47787 6.66686 0.922958 1.201023 0.449132
11.84400 9.37681 6.09121 0.930722 1.208916 -1.217960
10.53315 9.19152 8.68096 -0.082391 -0.254181 -0.228420
13.86205 11.04454 5.02524 -5.804201 -2.934292 1.558661
17.54407 7.44858 6.64124 0.423095 0.719294 1.459263
17.89687 7.72438 9.56228 -0.103028 -0.069882 -0.038704
17.99154 5.19430 4.76346 0.250942 -0.008756 -0.045839
6.27036 9.94719 5.90604 -0.057649 0.002174 0.002307
6.86726 11.52815 5.37824 0.004760 -0.057278 -0.025782
7.85937 10.83822 2.46273 -0.051301 0.046348 -0.056960
8.02771 7.44937 5.29314 -0.019492 -0.012885 0.034008
9.13678 7.53227 3.90766 0.027006 0.029290 -0.011187
7.38762 7.56174 3.63471 -0.130711 -0.152600 -0.116982
3.47848 9.21452 2.79253 0.048364 -0.027523 0.050399
3.81212 8.74626 4.48484 0.027002 0.026177 -0.103698
4.95229 8.29401 3.19697 -0.077166 0.096810 0.026698
5.39504 11.67421 1.75636 -0.334947 0.267654 -0.383781
3.30255 11.63882 4.62925 -0.376793 -0.098599 0.169625
11.24609 11.13121 4.15730 0.044689 -0.042705 0.089775
10.97601 11.88809 6.44612 -0.000836 0.278918 0.270105
14.40396 8.73723 6.12625 0.311484 -0.508861 0.491269
13.48400 8.79878 3.99387 -0.211394 -0.690670 -1.059841
10.42836 7.35280 6.87666 -0.141573 -0.177300 0.044902
12.59090 7.75398 7.96428 0.124657 -0.092522 0.077166
9.57007 9.49232 8.52499 0.222925 0.068520 0.186892
11.04364 9.76645 9.34368 -0.142266 0.113042 0.031926
14.63106 11.45036 4.79166 6.708114 2.619311 -2.471142
13.43570 11.67131 5.65112 -0.982175 1.118710 1.245706
19.30355 12.90157 8.26718 0.015881 0.254078 0.059615
20.46881 12.58119 7.01182 0.265084 0.190383 -0.187649
18.19601 12.51346 4.55025 -0.067661 -0.158473 0.176587
16.84535 11.72338 8.65035 0.470561 0.247142 1.672636
16.27463 10.70451 7.47449 -1.455221 -2.123191 -0.443807
16.03002 12.40710 7.31709 -0.763901 0.842750 -0.508066
17.69245 16.51166 6.70653 -0.082891 0.218473 -0.034094
17.75999 15.64213 8.24636 0.096558 -0.038581 0.061386
16.77088 15.02670 6.91938 -0.126215 -0.129550 -0.050583
19.20870 15.07055 4.24842 -0.019939 -0.027257 -0.096220
20.57238 16.13337 7.39394 -0.001568 -0.335597 -0.436456
19.26110 8.34478 4.92851 0.069145 -0.133597 0.149621
20.11399 7.98060 7.19834 0.353426 -0.320741 0.268732
15.71697 5.81494 5.83112 0.122161 0.089654 0.054023
16.70698 7.30958 4.13803 0.095961 -0.123769 0.264711
15.71745 8.33081 8.39721 -0.207551 0.272170 0.046984
16.30697 5.96234 8.42580 0.123424 0.257881 0.022019
18.05570 8.68968 9.80279 0.121514 0.391442 0.191115
18.70602 7.15504 9.76513 0.234430 -0.157227 0.059273
18.73230 5.40968 4.09233 -0.155870 -0.034898 0.153711
18.26873 4.41845 5.36394 -0.021657 0.055968 -0.048799
-----------------------------------------------------------------------------------
total drift: -0.003871 -0.051349 0.004778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.1486231949 eV
energy without entropy= -382.1854740855 energy(sigma->0) = -382.16090683
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.503 0.013 2.189
2 0.673 1.512 0.017 2.202
3 0.671 1.500 0.017 2.187
4 0.673 1.497 0.013 2.183
5 0.683 1.574 0.020 2.278
6 0.673 1.518 0.017 2.208
7 0.672 0.974 0.341 1.986
8 0.673 0.961 0.317 1.951
9 0.679 0.963 0.262 1.904
10 0.684 1.006 0.246 1.936
11 0.680 0.994 0.246 1.920
12 0.664 0.950 0.326 1.940
13 0.676 0.996 0.351 2.023
14 0.675 0.973 0.282 1.931
15 0.678 0.989 0.249 1.917
16 0.681 0.978 0.232 1.890
17 1.244 2.951 0.010 4.205
18 1.239 2.965 0.005 4.210
19 1.241 2.958 0.010 4.209
20 1.245 2.948 0.011 4.203
21 1.244 2.945 0.010 4.198
22 1.232 2.983 0.004 4.220
23 1.243 2.956 0.010 4.210
24 1.244 2.957 0.010 4.211
25 0.972 2.191 0.006 3.169
26 0.959 2.241 0.013 3.213
27 0.975 2.334 0.018 3.326
28 0.975 2.199 0.006 3.181
29 0.963 2.251 0.014 3.228
30 0.964 2.230 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.166
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.163
40 0.158 0.006 0.000 0.164
41 0.158 0.006 0.000 0.164
42 0.151 0.001 0.000 0.151
43 0.155 0.001 0.000 0.155
44 0.156 0.001 0.000 0.157
45 0.160 0.001 0.000 0.160
46 0.154 0.001 0.000 0.154
47 0.153 0.001 0.000 0.153
48 0.159 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.197 0.007 0.000 0.204
51 0.172 0.005 0.000 0.177
52 0.160 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.148 0.006 0.000 0.154
55 0.172 0.003 0.000 0.175
56 0.176 0.003 0.000 0.179
57 0.170 0.002 0.000 0.172
58 0.162 0.002 0.000 0.165
59 0.162 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.151 0.005 0.000 0.157
63 0.151 0.001 0.000 0.152
64 0.156 0.001 0.000 0.157
65 0.151 0.001 0.000 0.152
66 0.149 0.001 0.000 0.150
67 0.154 0.001 0.000 0.155
68 0.150 0.001 0.000 0.150
69 0.163 0.004 0.000 0.168
70 0.163 0.004 0.000 0.167
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.25 56.11 3.10 92.46
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 681.055
User time (sec): 601.777
System time (sec): 79.278
Elapsed time (sec): 680.869
Maximum memory used (kb): 1292548.
Average memory used (kb): N/A
Minor page faults: 373690
Major page faults: 0
Voluntary context switches: 12444