./iterations/neb0_image07_iter41_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
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 03:41:33
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.369 0.577 0.412- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.365 0.465 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.458 0.501 0.393- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.624 0.617 0.351- 52 1.10 53 1.10 13 1.87 12 1.88
5 0.590 0.522 0.504- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.634 0.722 0.505- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.346 0.550 0.523- 18 1.65 17 1.66 1 1.87 2 1.87
8 0.431 0.585 0.408- 20 1.66 19 1.69 1 1.85 3 1.87
9 0.241 0.553 0.557- 43 1.49 42 1.49 18 1.63 25 1.74
10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.222 0.407 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.580 0.555 0.389- 22 1.64 21 1.66 5 1.86 4 1.88
13 0.617 0.705 0.388- 24 1.66 23 1.68 4 1.87 6 1.87
14 0.572 0.430 0.250- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.639 0.326 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.360 0.607 0.599- 33 0.98 7 1.66
18 0.291 0.548 0.516- 9 1.63 7 1.65
19 0.444 0.620 0.506- 40 0.97 8 1.69
20 0.442 0.637 0.325- 41 0.97 8 1.66
21 0.533 0.599 0.384- 54 1.00 12 1.66
22 0.578 0.491 0.321- 12 1.64 14 1.64
23 0.562 0.722 0.376- 61 0.97 13 1.68
24 0.644 0.755 0.317- 62 0.97 13 1.66
25 0.222 0.475 0.591- 9 1.74 10 1.75 11 1.76
26 0.216 0.428 0.405- 48 1.02 49 1.02 11 1.72
27 0.149 0.505 0.718- 50 1.02 51 1.02 10 1.73
28 0.585 0.351 0.292- 14 1.73 16 1.76 15 1.76
29 0.680 0.372 0.266- 70 1.02 69 1.02 16 1.72
30 0.517 0.251 0.228- 72 1.02 71 1.02 15 1.72
31 0.359 0.541 0.359- 1 1.10
32 0.354 0.625 0.395- 1 1.11
33 0.390 0.625 0.588- 17 0.98
34 0.357 0.426 0.508- 2 1.10
35 0.350 0.451 0.621- 2 1.10
36 0.402 0.463 0.567- 2 1.10
37 0.494 0.508 0.391- 3 1.09
38 0.448 0.477 0.330- 3 1.10
39 0.450 0.466 0.447- 3 1.10
40 0.475 0.634 0.512- 19 0.97
41 0.473 0.636 0.306- 20 0.97
42 0.239 0.597 0.637- 9 1.49
43 0.212 0.581 0.485- 9 1.49
44 0.193 0.393 0.712- 10 1.49
45 0.231 0.496 0.764- 10 1.49
46 0.265 0.370 0.521- 11 1.49
47 0.184 0.362 0.542- 11 1.49
48 0.243 0.443 0.369- 26 1.02
49 0.188 0.452 0.383- 26 1.02
50 0.148 0.555 0.733- 27 1.02
51 0.121 0.491 0.685- 27 1.02
52 0.658 0.600 0.368- 4 1.10
53 0.622 0.617 0.278- 4 1.10
54 0.539 0.648 0.380- 21 1.00
55 0.621 0.495 0.509- 5 1.10
56 0.563 0.487 0.522- 5 1.10
57 0.590 0.562 0.554- 5 1.10
58 0.628 0.775 0.524- 6 1.10
59 0.669 0.710 0.515- 6 1.10
60 0.614 0.691 0.553- 6 1.10
61 0.550 0.767 0.373- 23 0.97
62 0.661 0.791 0.343- 24 0.97
63 0.525 0.427 0.221- 14 1.49
64 0.601 0.445 0.172- 14 1.49
65 0.561 0.244 0.376- 15 1.49
66 0.504 0.333 0.358- 15 1.49
67 0.649 0.332 0.415- 16 1.49
68 0.643 0.254 0.289- 16 1.49
69 0.694 0.412 0.296- 29 1.02
70 0.683 0.375 0.198- 29 1.02
71 0.495 0.274 0.187- 30 1.02
72 0.535 0.216 0.195- 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)
0.369064410 0.576654880 0.411996890
0.365374010 0.464601020 0.557100410
0.457817080 0.501482270 0.392944510
0.623771070 0.616622710 0.351162670
0.589557170 0.521942790 0.503616700
0.633686980 0.721806270 0.505455210
0.346224870 0.549911700 0.522601760
0.430580150 0.585034020 0.407696330
0.241017700 0.552854270 0.556691610
0.199171340 0.466383440 0.698077760
0.222085800 0.407040520 0.515519130
0.580445890 0.555357200 0.389174810
0.616903790 0.705235730 0.387560640
0.572234860 0.429790850 0.249628890
0.541048180 0.294718420 0.315286470
0.639182940 0.325547660 0.316997500
0.359762260 0.606532060 0.598743540
0.291380650 0.548340650 0.515530250
0.444026760 0.620402860 0.506275580
0.442482930 0.637273700 0.324639670
0.533399410 0.599168130 0.384350720
0.578413670 0.491191220 0.321198190
0.562179870 0.721553510 0.376429040
0.643633030 0.755215470 0.317261550
0.221591010 0.474735100 0.590687790
0.216020640 0.428150550 0.405058220
0.148710430 0.505277270 0.718438760
0.584626180 0.351364020 0.292349220
0.680230620 0.371643440 0.265757110
0.517270510 0.251466080 0.228124400
0.359427110 0.540774580 0.359495070
0.353831980 0.625276630 0.394698360
0.389612760 0.624837460 0.588448120
0.356774220 0.426037290 0.507694370
0.349658410 0.450736210 0.620744810
0.401676710 0.463468700 0.567178820
0.493980360 0.507945550 0.390619510
0.447595370 0.477317950 0.330334810
0.449967040 0.466316550 0.446993990
0.474965290 0.633633520 0.512454570
0.473487950 0.635917890 0.306445040
0.239492830 0.597096380 0.636932610
0.212221030 0.580955160 0.484917480
0.192539660 0.393314670 0.712432310
0.230718420 0.495591820 0.764157210
0.265342630 0.370353580 0.521406040
0.184456240 0.362499110 0.542179400
0.243029270 0.442875570 0.369157220
0.188053310 0.451722370 0.383032660
0.147924950 0.554901140 0.733255760
0.120707950 0.491492280 0.684806280
0.657771020 0.600004960 0.367585570
0.621795130 0.617104970 0.277684580
0.539405690 0.648140460 0.379822800
0.621179580 0.494506790 0.508522270
0.562814960 0.487033350 0.522119770
0.590059460 0.562114700 0.553587560
0.628173330 0.774554340 0.523546360
0.669199540 0.710264520 0.515160430
0.614427940 0.691067940 0.552696480
0.550267910 0.766615340 0.373057650
0.661360070 0.790921760 0.342811960
0.524685100 0.427201730 0.220660100
0.601349800 0.444996150 0.171723400
0.560926490 0.243834150 0.376423100
0.504163500 0.332504650 0.358485340
0.648562220 0.331513200 0.414506570
0.643054200 0.254104860 0.288812020
0.693675600 0.412324120 0.296176490
0.683247070 0.374591460 0.198448270
0.494838740 0.274359350 0.187469390
0.534607330 0.215815220 0.194511770
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)
0.36906441 0.57665488 0.41199689
0.36537401 0.46460102 0.55710041
0.45781708 0.50148227 0.39294451
0.62377107 0.61662271 0.35116267
0.58955717 0.52194279 0.50361670
0.63368698 0.72180627 0.50545521
0.34622487 0.54991170 0.52260176
0.43058015 0.58503402 0.40769633
0.24101770 0.55285427 0.55669161
0.19917134 0.46638344 0.69807776
0.22208580 0.40704052 0.51551913
0.58044589 0.55535720 0.38917481
0.61690379 0.70523573 0.38756064
0.57223486 0.42979085 0.24962889
0.54104818 0.29471842 0.31528647
0.63918294 0.32554766 0.31699750
0.35976226 0.60653206 0.59874354
0.29138065 0.54834065 0.51553025
0.44402676 0.62040286 0.50627558
0.44248293 0.63727370 0.32463967
0.53339941 0.59916813 0.38435072
0.57841367 0.49119122 0.32119819
0.56217987 0.72155351 0.37642904
0.64363303 0.75521547 0.31726155
0.22159101 0.47473510 0.59068779
0.21602064 0.42815055 0.40505822
0.14871043 0.50527727 0.71843876
0.58462618 0.35136402 0.29234922
0.68023062 0.37164344 0.26575711
0.51727051 0.25146608 0.22812440
0.35942711 0.54077458 0.35949507
0.35383198 0.62527663 0.39469836
0.38961276 0.62483746 0.58844812
0.35677422 0.42603729 0.50769437
0.34965841 0.45073621 0.62074481
0.40167671 0.46346870 0.56717882
0.49398036 0.50794555 0.39061951
0.44759537 0.47731795 0.33033481
0.44996704 0.46631655 0.44699399
0.47496529 0.63363352 0.51245457
0.47348795 0.63591789 0.30644504
0.23949283 0.59709638 0.63693261
0.21222103 0.58095516 0.48491748
0.19253966 0.39331467 0.71243231
0.23071842 0.49559182 0.76415721
0.26534263 0.37035358 0.52140604
0.18445624 0.36249911 0.54217940
0.24302927 0.44287557 0.36915722
0.18805331 0.45172237 0.38303266
0.14792495 0.55490114 0.73325576
0.12070795 0.49149228 0.68480628
0.65777102 0.60000496 0.36758557
0.62179513 0.61710497 0.27768458
0.53940569 0.64814046 0.37982280
0.62117958 0.49450679 0.50852227
0.56281496 0.48703335 0.52211977
0.59005946 0.56211470 0.55358756
0.62817333 0.77455434 0.52354636
0.66919954 0.71026452 0.51516043
0.61442794 0.69106794 0.55269648
0.55026791 0.76661534 0.37305765
0.66136007 0.79092176 0.34281196
0.52468510 0.42720173 0.22066010
0.60134980 0.44499615 0.17172340
0.56092649 0.24383415 0.37642310
0.50416350 0.33250465 0.35848534
0.64856222 0.33151320 0.41450657
0.64305420 0.25410486 0.28881202
0.69367560 0.41232412 0.29617649
0.68324707 0.37459146 0.19844827
0.49483874 0.27435935 0.18746939
0.53460733 0.21581522 0.19451177
position of ions in cartesian coordinates (Angst):
11.07193230 11.53309760 6.17995335
10.96122030 9.29202040 8.35650615
13.73451240 10.02964540 5.89416765
18.71313210 12.33245420 5.26744005
17.68671510 10.43885580 7.55425050
19.01060940 14.43612540 7.58182815
10.38674610 10.99823400 7.83902640
12.91740450 11.70068040 6.11544495
7.23053100 11.05708540 8.35037415
5.97514020 9.32766880 10.47116640
6.66257400 8.14081040 7.73278695
17.41337670 11.10714400 5.83762215
18.50711370 14.10471460 5.81340960
17.16704580 8.59581700 3.74443335
16.23144540 5.89436840 4.72929705
19.17548820 6.51095320 4.75496250
10.79286780 12.13064120 8.98115310
8.74141950 10.96681300 7.73295375
13.32080280 12.40805720 7.59413370
13.27448790 12.74547400 4.86959505
16.00198230 11.98336260 5.76526080
17.35241010 9.82382440 4.81797285
16.86539610 14.43107020 5.64643560
19.30899090 15.10430940 4.75892325
6.64773030 9.49470200 8.86031685
6.48061920 8.56301100 6.07587330
4.46131290 10.10554540 10.77658140
17.53878540 7.02728040 4.38523830
20.40691860 7.43286880 3.98635665
15.51811530 5.02932160 3.42186600
10.78281330 10.81549160 5.39242605
10.61495940 12.50553260 5.92047540
11.68838280 12.49674920 8.82672180
10.70322660 8.52074580 7.61541555
10.48975230 9.01472420 9.31117215
12.05030130 9.26937400 8.50768230
14.81941080 10.15891100 5.85929265
13.42786110 9.54635900 4.95502215
13.49901120 9.32633100 6.70490985
14.24895870 12.67267040 7.68681855
14.20463850 12.71835780 4.59667560
7.18478490 11.94192760 9.55398915
6.36663090 11.61910320 7.27376220
5.77618980 7.86629340 10.68648465
6.92155260 9.91183640 11.46235815
7.96027890 7.40707160 7.82109060
5.53368720 7.24998220 8.13269100
7.29087810 8.85751140 5.53735830
5.64159930 9.03444740 5.74548990
4.43774850 11.09802280 10.99883640
3.62123850 9.82984560 10.27209420
19.73313060 12.00009920 5.51378355
18.65385390 12.34209940 4.16526870
16.18217070 12.96280920 5.69734200
18.63538740 9.89013580 7.62783405
16.88444880 9.74066700 7.83179655
17.70178380 11.24229400 8.30381340
18.84519990 15.49108680 7.85319540
20.07598620 14.20529040 7.72740645
18.43283820 13.82135880 8.29044720
16.50803730 15.33230680 5.59586475
19.84080210 15.81843520 5.14217940
15.74055300 8.54403460 3.30990150
18.04049400 8.89992300 2.57585100
16.82779470 4.87668300 5.64634650
15.12490500 6.65009300 5.37728010
19.45686660 6.63026400 6.21759855
19.29162600 5.08209720 4.33218030
20.81026800 8.24648240 4.44264735
20.49741210 7.49182920 2.97672405
14.84516220 5.48718700 2.81204085
16.03821990 4.31630440 2.91767655
--------------------------------------------------------------------------------------------------------
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 1508460. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2392
Maximum index for augmentation-charges 4252 (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 : 306
total energy-change (2. order) : 0.1630062E+04 (-0.4227699E+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 = 16471.58360008
-Hartree energ DENC = -21986.36735235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39570362
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02177553
eigenvalues EBANDS = -925.42127466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1630.06240440 eV
energy without entropy = 1630.04062887 energy(sigma->0) = 1630.05514589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1326651E+04 (-0.1248182E+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 = 16471.58360008
-Hartree energ DENC = -21986.36735235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39570362
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.07037873
eigenvalues EBANDS = -2251.98061732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.41090749 eV
energy without entropy = 303.48128622 energy(sigma->0) = 303.43436706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6587148E+03 (-0.6516917E+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 = 16471.58360008
-Hartree energ DENC = -21986.36735235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39570362
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02025669
eigenvalues EBANDS = -2910.78604002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.30387980 eV
energy without entropy = -355.32413649 energy(sigma->0) = -355.31063203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7771956E+02 (-0.7743589E+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 = 16471.58360008
-Hartree energ DENC = -21986.36735235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39570362
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03346056
eigenvalues EBANDS = -2988.51880295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.02343886 eV
energy without entropy = -433.05689942 energy(sigma->0) = -433.03459238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1765891E+01 (-0.1762648E+01)
number of electron 183.9999994 magnetization
augmentation part 8.2905499 magnetization
Broyden mixing:
rms(total) = 0.42603E+01 rms(broyden)= 0.42577E+01
rms(prec ) = 0.44196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -21986.36735235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39570362
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03375153
eigenvalues EBANDS = -2990.28498455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78932949 eV
energy without entropy = -434.82308102 energy(sigma->0) = -434.80058000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4581085E+02 (-0.1478698E+02)
number of electron 183.9999995 magnetization
augmentation part 6.4149980 magnetization
Broyden mixing:
rms(total) = 0.20788E+01 rms(broyden)= 0.20780E+01
rms(prec ) = 0.21166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
1.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22411.09042830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.61378924
PAW double counting = 10133.76613901 -9988.27940071
entropy T*S EENTRO = 0.04253766
eigenvalues EBANDS = -2539.85642361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97848104 eV
energy without entropy = -389.02101870 energy(sigma->0) = -388.99266026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3500353E+01 (-0.1251322E+01)
number of electron 183.9999995 magnetization
augmentation part 6.1168193 magnetization
Broyden mixing:
rms(total) = 0.10350E+01 rms(broyden)= 0.10348E+01
rms(prec ) = 0.10599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
1.2941 1.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22552.84996741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.85358954
PAW double counting = 15077.13861504 -14932.40899319
entropy T*S EENTRO = 0.04579875
eigenvalues EBANDS = -2402.08247621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.47812781 eV
energy without entropy = -385.52392656 energy(sigma->0) = -385.49339406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1435312E+01 (-0.1921537E+00)
number of electron 183.9999995 magnetization
augmentation part 6.2150611 magnetization
Broyden mixing:
rms(total) = 0.41848E+00 rms(broyden)= 0.41842E+00
rms(prec ) = 0.43747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
2.3005 1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22625.12485383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.80964422
PAW double counting = 17305.95212303 -17161.44016634
entropy T*S EENTRO = 0.04310832
eigenvalues EBANDS = -2332.10797719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04281613 eV
energy without entropy = -384.08592444 energy(sigma->0) = -384.05718557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5370412E+00 (-0.1103085E+00)
number of electron 183.9999994 magnetization
augmentation part 6.1822222 magnetization
Broyden mixing:
rms(total) = 0.12520E+00 rms(broyden)= 0.12497E+00
rms(prec ) = 0.14576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
2.3210 1.0664 1.0664 0.7621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22710.03563062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07501457
PAW double counting = 18998.29447746 -18854.09986305
entropy T*S EENTRO = 0.03693307
eigenvalues EBANDS = -2250.60201198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50577489 eV
energy without entropy = -383.54270796 energy(sigma->0) = -383.51808591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5990912E-01 (-0.3132242E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1769844 magnetization
Broyden mixing:
rms(total) = 0.10116E+00 rms(broyden)= 0.10098E+00
rms(prec ) = 0.11813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
2.3006 1.1555 0.8834 0.8834 0.5849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22723.98791292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43691654
PAW double counting = 19047.42653043 -18903.20217925
entropy T*S EENTRO = 0.04076761
eigenvalues EBANDS = -2236.98529385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44586577 eV
energy without entropy = -383.48663338 energy(sigma->0) = -383.45945497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1819956E-01 (-0.2328504E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1723561 magnetization
Broyden mixing:
rms(total) = 0.82763E-01 rms(broyden)= 0.82450E-01
rms(prec ) = 0.98474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
2.2133 1.6263 1.0584 1.0584 0.4877 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22732.40796180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58436295
PAW double counting = 19042.49551595 -18898.23859982
entropy T*S EENTRO = 0.04386500
eigenvalues EBANDS = -2228.73015416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42766621 eV
energy without entropy = -383.47153121 energy(sigma->0) = -383.44228788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3261518E-01 (-0.3335734E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1718582 magnetization
Broyden mixing:
rms(total) = 0.42665E-01 rms(broyden)= 0.42624E-01
rms(prec ) = 0.58434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
2.3348 2.3348 1.1223 1.1223 0.9744 0.4948 0.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22747.07449003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83194120
PAW double counting = 19031.58338678 -18887.27140403
entropy T*S EENTRO = 0.04330235
eigenvalues EBANDS = -2214.33309298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39505103 eV
energy without entropy = -383.43835338 energy(sigma->0) = -383.40948514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2176431E-01 (-0.3042404E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1714822 magnetization
Broyden mixing:
rms(total) = 0.26219E-01 rms(broyden)= 0.26159E-01
rms(prec ) = 0.37887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
2.5677 2.5677 1.1081 1.1081 1.0007 0.7855 0.4881 0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22771.29193218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24458339
PAW double counting = 19023.41286637 -18879.03814709
entropy T*S EENTRO = 0.04350692
eigenvalues EBANDS = -2190.56946980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37328671 eV
energy without entropy = -383.41679364 energy(sigma->0) = -383.38778902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1432395E-02 (-0.1702794E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1684042 magnetization
Broyden mixing:
rms(total) = 0.21111E-01 rms(broyden)= 0.21074E-01
rms(prec ) = 0.30149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
3.0386 2.5580 1.1025 1.1025 1.0789 0.7784 0.7784 0.4801 0.4801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22782.53404210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40927091
PAW double counting = 19012.53244183 -18868.14214806
entropy T*S EENTRO = 0.04644285
eigenvalues EBANDS = -2179.50912541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37185432 eV
energy without entropy = -383.41829717 energy(sigma->0) = -383.38733527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4121325E-02 (-0.7315008E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1680927 magnetization
Broyden mixing:
rms(total) = 0.28619E-01 rms(broyden)= 0.28513E-01
rms(prec ) = 0.34511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
3.2321 2.5239 1.1501 1.1501 1.1101 0.9921 0.7205 0.7205 0.4860 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22792.43961021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51791616
PAW double counting = 18991.74134332 -18847.33399685
entropy T*S EENTRO = 0.05030434
eigenvalues EBANDS = -2169.73723807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37597564 eV
energy without entropy = -383.42627998 energy(sigma->0) = -383.39274376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6947221E-02 (-0.2058893E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1663805 magnetization
Broyden mixing:
rms(total) = 0.26286E-01 rms(broyden)= 0.26108E-01
rms(prec ) = 0.30808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
3.6059 2.4880 1.6837 1.1074 1.1074 0.9453 0.7955 0.7955 0.4876 0.4876
0.4992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22799.14258255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58072900
PAW double counting = 18983.82359468 -18839.41735265
entropy T*S EENTRO = 0.05119828
eigenvalues EBANDS = -2163.10381530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38292287 eV
energy without entropy = -383.43412114 energy(sigma->0) = -383.39998896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7130022E-02 (-0.7601467E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1664100 magnetization
Broyden mixing:
rms(total) = 0.18169E-01 rms(broyden)= 0.18133E-01
rms(prec ) = 0.21954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
3.6443 2.4905 1.7849 1.1115 1.1115 0.9595 0.8384 0.8384 0.4848 0.4848
0.4509 0.4509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22806.15508403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62512349
PAW double counting = 18973.82116174 -18829.41269552
entropy T*S EENTRO = 0.05596064
eigenvalues EBANDS = -2156.14982487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39005289 eV
energy without entropy = -383.44601353 energy(sigma->0) = -383.40870644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3957685E-02 (-0.4310865E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1661743 magnetization
Broyden mixing:
rms(total) = 0.97363E-02 rms(broyden)= 0.96859E-02
rms(prec ) = 0.12983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
3.9637 2.4793 1.9655 1.2390 1.0531 1.0531 0.9537 0.9537 0.5999 0.5999
0.4857 0.4857 0.5492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22808.49481149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63471319
PAW double counting = 18973.73539265 -18829.32773979
entropy T*S EENTRO = 0.05773662
eigenvalues EBANDS = -2153.82460743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39401057 eV
energy without entropy = -383.45174720 energy(sigma->0) = -383.41325611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6948148E-02 (-0.4945830E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1655695 magnetization
Broyden mixing:
rms(total) = 0.15607E-01 rms(broyden)= 0.15576E-01
rms(prec ) = 0.17470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
4.3169 2.4550 2.1846 1.1901 1.0278 1.0278 0.9579 0.9579 0.7911 0.7911
0.4894 0.4894 0.5294 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22812.26868785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64599538
PAW double counting = 18973.85695865 -18829.44675106
entropy T*S EENTRO = 0.05722950
eigenvalues EBANDS = -2150.07100902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40095872 eV
energy without entropy = -383.45818822 energy(sigma->0) = -383.42003522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2499428E-02 (-0.2177445E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1657868 magnetization
Broyden mixing:
rms(total) = 0.80709E-02 rms(broyden)= 0.80116E-02
rms(prec ) = 0.95371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
5.4786 2.6752 2.4443 1.3599 0.9034 0.9034 1.0872 1.0872 0.8267 0.8267
0.6766 0.4956 0.4956 0.5263 0.5263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22813.67892332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65218122
PAW double counting = 18972.61081821 -18828.19953891
entropy T*S EENTRO = 0.05801001
eigenvalues EBANDS = -2148.67131103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40345815 eV
energy without entropy = -383.46146816 energy(sigma->0) = -383.42279482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6447740E-02 (-0.9415144E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1659355 magnetization
Broyden mixing:
rms(total) = 0.61941E-02 rms(broyden)= 0.61905E-02
rms(prec ) = 0.71099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
5.9063 2.7490 2.4617 0.9791 0.9791 1.2668 1.0786 1.0786 1.0160 1.0160
0.7021 0.7021 0.5218 0.5218 0.4889 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22816.49586670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65546409
PAW double counting = 18970.70431347 -18826.29067034
entropy T*S EENTRO = 0.05787666
eigenvalues EBANDS = -2145.86632874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40990589 eV
energy without entropy = -383.46778255 energy(sigma->0) = -383.42919811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4106303E-02 (-0.4447188E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1657761 magnetization
Broyden mixing:
rms(total) = 0.64595E-02 rms(broyden)= 0.64565E-02
rms(prec ) = 0.73091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
6.3186 3.0830 2.4592 1.5065 1.5065 0.9407 0.9407 1.1036 1.0521 1.0521
0.7757 0.7757 0.6185 0.4920 0.4920 0.5275 0.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22817.06450549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65020380
PAW double counting = 18972.50921176 -18828.09543073
entropy T*S EENTRO = 0.05812770
eigenvalues EBANDS = -2145.29692490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41401219 eV
energy without entropy = -383.47213989 energy(sigma->0) = -383.43338809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4548067E-02 (-0.4574663E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1655816 magnetization
Broyden mixing:
rms(total) = 0.19600E-02 rms(broyden)= 0.19172E-02
rms(prec ) = 0.24586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
7.0674 3.3512 2.3494 1.7312 1.7312 1.2961 0.9574 0.9574 1.0384 1.0384
0.8464 0.8060 0.8060 0.6598 0.4922 0.4922 0.5258 0.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22817.66095835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64186216
PAW double counting = 18976.33676913 -18831.92303870
entropy T*S EENTRO = 0.05793844
eigenvalues EBANDS = -2144.69643861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41856026 eV
energy without entropy = -383.47649870 energy(sigma->0) = -383.43787307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2528276E-02 (-0.1931376E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1656860 magnetization
Broyden mixing:
rms(total) = 0.19530E-02 rms(broyden)= 0.19461E-02
rms(prec ) = 0.23074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
7.1389 3.5471 2.1816 1.9201 1.9201 0.9651 0.9651 1.2833 1.0631 1.0631
0.9377 0.9377 0.8164 0.8164 0.5252 0.5252 0.4922 0.4922 0.6367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22817.94205567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63453413
PAW double counting = 18977.17894447 -18832.76392488
entropy T*S EENTRO = 0.05826740
eigenvalues EBANDS = -2144.41215965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42108853 eV
energy without entropy = -383.47935593 energy(sigma->0) = -383.44051100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1245569E-02 (-0.6533557E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1655957 magnetization
Broyden mixing:
rms(total) = 0.22840E-02 rms(broyden)= 0.22800E-02
rms(prec ) = 0.26016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
7.2593 3.6548 2.1034 2.0131 2.0131 1.3045 1.1951 1.1951 0.9685 0.9685
1.0623 1.0623 0.7999 0.7999 0.4921 0.4921 0.5257 0.5257 0.6895 0.6895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22817.98159323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63164760
PAW double counting = 18977.06831141 -18832.65323681
entropy T*S EENTRO = 0.05869089
eigenvalues EBANDS = -2144.37145964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42233410 eV
energy without entropy = -383.48102499 energy(sigma->0) = -383.44189773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6131626E-03 (-0.4937613E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1655507 magnetization
Broyden mixing:
rms(total) = 0.16418E-02 rms(broyden)= 0.16364E-02
rms(prec ) = 0.19751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
7.2464 3.6800 2.1079 2.0138 2.0138 1.3160 1.2173 1.2173 0.9649 0.9649
1.0625 1.0625 0.7920 0.7920 0.6805 0.6805 0.4921 0.4921 0.5257 0.5257
0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22818.01290917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63052862
PAW double counting = 18976.58569596 -18832.17068300
entropy T*S EENTRO = 0.05924425
eigenvalues EBANDS = -2144.34012959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42294727 eV
energy without entropy = -383.48219152 energy(sigma->0) = -383.44269535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.4104745E-04 (-0.1722167E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1655270 magnetization
Broyden mixing:
rms(total) = 0.16918E-02 rms(broyden)= 0.16916E-02
rms(prec ) = 0.20182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
7.2564 3.6860 2.0602 2.0135 2.0135 1.2308 1.2308 1.3076 0.9654 0.9654
1.0614 1.0614 0.7949 0.7949 0.6853 0.6853 0.5257 0.5257 0.4921 0.4921
0.1639 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22818.01164123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63042581
PAW double counting = 18976.57982340 -18832.16481541
entropy T*S EENTRO = 0.05928990
eigenvalues EBANDS = -2144.34137645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42298831 eV
energy without entropy = -383.48227821 energy(sigma->0) = -383.44275161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1757451E-05 (-0.6762072E-07)
number of electron 183.9999995 magnetization
augmentation part 6.1655270 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16471.58360008
-Hartree energ DENC = -22818.01292049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63041190
PAW double counting = 18976.59465710 -18832.17964537
entropy T*S EENTRO = 0.05928285
eigenvalues EBANDS = -2144.34007823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42298656 eV
energy without entropy = -383.48226941 energy(sigma->0) = -383.44274751
--------------------------------------------------------------------------------------------------------
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 -57.0217 2 -57.1421 3 -57.1589 4 -58.0157 5 -57.8729
6 -58.3677 7 -92.7470 8 -92.8168 9 -93.1254 10 -92.9885
11 -92.9641 12 -93.5665 13 -93.9976 14 -93.3993 15 -93.0378
16 -93.1156 17 -78.9981 18 -79.6567 19 -79.7951 20 -79.4621
21 -79.8797 22 -80.1627 23 -81.0624 24 -80.6419 25 -72.1681
26 -72.3577 27 -72.5300 28 -72.1596 29 -72.5830 30 -72.4231
31 -41.1758 32 -41.0682 33 -43.1156 34 -40.9725 35 -40.9433
36 -40.9981 37 -41.0130 38 -41.0306 39 -41.0377 40 -44.1410
41 -43.7920 42 -39.8998 43 -39.8138 44 -40.0065 45 -39.9869
46 -39.9123 47 -39.9843 48 -43.0528 49 -43.0697 50 -43.1969
51 -43.2122 52 -42.1201 53 -42.0656 54 -43.6805 55 -41.6913
56 -41.6337 57 -41.7297 58 -42.1759 59 -42.1550 60 -42.1320
61 -45.3356 62 -45.0518 63 -40.1272 64 -40.0997 65 -40.0970
66 -40.0662 67 -40.0540 68 -40.0564 69 -43.3388 70 -43.3172
71 -43.1312 72 -43.1569
E-fermi : -5.3694 XC(G=0): -1.0732 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5871 2.00000
2 -24.9514 2.00000
3 -24.4939 2.00000
4 -24.3009 2.00000
5 -23.9973 2.00000
6 -23.8889 2.00000
7 -23.7382 2.00000
8 -23.2903 2.00000
9 -20.7738 2.00000
10 -20.6896 2.00000
11 -20.5500 2.00000
12 -20.5036 2.00000
13 -19.7895 2.00000
14 -19.7204 2.00000
15 -17.6565 2.00000
16 -17.1472 2.00000
17 -16.7680 2.00000
18 -16.6827 2.00000
19 -16.1753 2.00000
20 -15.8500 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.146 13.491 0.000 -0.003 -0.002 -0.002 0.009 0.005
13.491 17.937 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.000 0.001 -4.287 -0.002 0.001 8.388 0.004 -0.003
-0.003 -0.004 -0.002 -4.282 -0.002 0.004 8.380 0.004
-0.002 -0.002 0.001 -0.002 -4.280 -0.003 0.004 8.376
-0.002 -0.002 8.388 0.004 -0.003 -18.547 -0.008 0.005
0.009 0.012 0.004 8.380 0.004 -0.008 -18.531 -0.007
0.005 0.006 -0.003 0.004 8.376 0.005 -0.007 -18.523
total augmentation occupancy for first ion, spin component: 1
7.304 -3.102 0.049 -0.169 -0.089 0.006 -0.026 -0.014
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0.049 -0.035 1.591 -0.005 0.001 0.139 0.004 -0.003
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------------------------ 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 4515.64556 5905.39218 6050.53342 1558.46538 983.21192 -2207.55575
Hartree 6265.93068 7967.19645 8585.32872 1299.49563 812.85604 -2020.46987
E(xc) -723.33355 -724.05328 -725.38891 0.74015 0.41213 -0.23467
Local -12715.34216-15850.73835-16671.36250 -2832.06798 -1768.11031 4230.99065
n-local -66.54745 -62.20187 -66.40790 0.32806 0.38014 0.48140
augment 8.35981 9.78604 13.46123 -1.29693 -1.11508 -0.02904
Kinetic 2695.72930 2729.86380 2789.74904 -23.43973 -28.03688 -3.49832
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7950720 -11.9922904 -11.3241476 2.2245798 -0.4020575 -0.3155969
in kB -1.2096567 -2.1348640 -2.0159214 0.3960190 -0.0715742 -0.0561825
external PRESSURE = -1.7868140 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07193 11.53310 6.17995 -0.151768 -0.005109 0.032845
10.96122 9.29202 8.35651 -0.076816 0.048407 -0.017798
13.73451 10.02965 5.89417 0.004881 -0.099859 0.014711
18.71313 12.33245 5.26744 0.087897 0.151489 -0.032225
17.68672 10.43886 7.55425 0.013056 -0.003515 0.041137
19.01061 14.43613 7.58183 0.052623 0.020744 -0.016663
10.38675 10.99823 7.83903 0.233139 0.065798 0.053248
12.91740 11.70068 6.11544 -0.105096 -0.009644 -0.002882
7.23053 11.05709 8.35037 0.111157 0.141059 -0.056436
5.97514 9.32767 10.47117 0.037278 -0.017695 0.068243
6.66257 8.14081 7.73279 0.034192 -0.033032 -0.000970
17.41338 11.10714 5.83762 0.023778 -0.002889 -0.069610
18.50711 14.10471 5.81341 0.082023 0.068500 0.011171
17.16705 8.59582 3.74443 -0.005591 -0.140524 -0.055495
16.23145 5.89437 4.72930 0.009336 0.027860 -0.026107
19.17549 6.51095 4.75496 0.022632 0.029141 -0.016138
10.79287 12.13064 8.98115 -0.047787 -0.044698 -0.039744
8.74142 10.96681 7.73295 -0.208967 -0.027689 0.033944
13.32080 12.40806 7.59413 -0.064271 -0.084729 -0.064120
13.27449 12.74547 4.86960 -0.111049 -0.068717 -0.003549
16.00198 11.98336 5.76526 -0.003603 0.017528 0.029734
17.35241 9.82382 4.81797 0.007482 0.106888 0.075082
16.86540 14.43107 5.64644 -0.043942 0.070119 -0.040669
19.30899 15.10431 4.75892 0.136536 0.052719 0.051259
6.64773 9.49470 8.86032 -0.050601 -0.070159 0.000943
6.48062 8.56301 6.07587 -0.042154 0.015638 0.012478
4.46131 10.10555 10.77658 -0.017432 0.002692 -0.025404
17.53879 7.02728 4.38524 -0.023783 0.039154 0.023208
20.40692 7.43287 3.98636 0.019625 0.028895 0.061448
15.51812 5.02932 3.42187 0.014583 0.052693 0.056802
10.78281 10.81549 5.39243 -0.043110 0.029413 0.019680
10.61496 12.50553 5.92048 0.011451 -0.059837 0.017659
11.68838 12.49675 8.82672 -0.024956 -0.030291 0.002753
10.70323 8.52075 7.61542 -0.001234 -0.019842 0.001527
10.48975 9.01472 9.31117 -0.013913 -0.021369 0.019237
12.05030 9.26937 8.50768 0.002753 0.010409 0.009619
14.81941 10.15891 5.85929 -0.071223 -0.140995 -0.013918
13.42786 9.54636 4.95502 -0.062712 0.060828 -0.066246
13.49901 9.32633 6.70491 -0.071256 0.049387 0.069609
14.24896 12.67267 7.68682 0.107973 -0.044142 -0.003109
14.20464 12.71836 4.59668 0.157672 -0.087974 -0.048760
7.18478 11.94193 9.55399 -0.028721 -0.004778 0.005523
6.36663 11.61910 7.27376 -0.026333 -0.001944 0.007469
5.77619 7.86629 10.68648 0.001013 -0.001714 -0.003547
6.92155 9.91184 11.46236 -0.002026 -0.000374 -0.018450
7.96028 7.40707 7.82109 -0.017701 0.015599 0.006738
5.53369 7.24998 8.13269 -0.008427 0.010554 -0.001942
7.29088 8.85751 5.53736 0.023753 0.007481 -0.014767
5.64160 9.03445 5.74549 0.007979 -0.000831 -0.001105
4.43775 11.09802 10.99884 0.000902 0.019455 0.006114
3.62124 9.82985 10.27209 0.000115 -0.000604 0.004353
19.73313 12.00010 5.51378 0.061751 -0.003170 0.047136
18.65385 12.34210 4.16527 0.016507 0.020037 -0.064133
16.18217 12.96281 5.69734 -0.159055 -0.161044 -0.004925
18.63539 9.89014 7.62783 0.072160 -0.034071 -0.011178
16.88445 9.74067 7.83180 -0.058459 -0.012236 -0.011128
17.70178 11.24229 8.30381 0.004576 0.045371 0.039103
18.84520 15.49109 7.85320 0.028664 -0.013554 0.008567
20.07599 14.20529 7.72741 0.038798 0.018951 0.072135
18.43284 13.82136 8.29045 0.020155 0.009707 -0.062969
16.50804 15.33231 5.59586 0.119746 -0.069388 -0.004922
19.84080 15.81844 5.14218 0.027150 0.031257 -0.042839
15.74055 8.54403 3.30990 -0.024296 0.028434 0.012663
18.04049 8.89992 2.57585 0.017003 0.030041 0.006445
16.82779 4.87668 5.64635 -0.000226 0.012820 -0.006879
15.12490 6.65009 5.37728 -0.019290 0.004016 0.000731
19.45687 6.63026 6.21760 0.007367 -0.000231 0.001605
19.29163 5.08210 4.33218 -0.025306 0.016969 -0.001093
20.81027 8.24648 4.44265 -0.016215 -0.031795 -0.022099
20.49741 7.49183 2.97672 -0.004124 0.004735 -0.026237
14.84516 5.48719 2.81204 -0.002943 0.000155 -0.009358
16.03822 4.31630 2.91768 0.016678 -0.016499 -0.017503
-----------------------------------------------------------------------------------
total drift: 0.024398 0.024465 -0.028049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4229865556 eV
energy without entropy= -383.4822694086 energy(sigma->0) = -383.44274751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.499 0.013 2.183
2 0.672 1.505 0.017 2.194
3 0.673 1.509 0.017 2.200
4 0.672 1.496 0.013 2.181
5 0.672 1.509 0.017 2.198
6 0.671 1.505 0.017 2.194
7 0.667 0.960 0.334 1.960
8 0.673 0.959 0.314 1.946
9 0.674 0.968 0.277 1.918
10 0.679 0.982 0.236 1.897
11 0.680 0.980 0.236 1.896
12 0.664 0.962 0.339 1.965
13 0.673 0.959 0.317 1.949
14 0.671 0.963 0.277 1.911
15 0.678 0.980 0.236 1.894
16 0.679 0.979 0.239 1.896
17 1.244 2.948 0.011 4.202
18 1.233 2.981 0.004 4.219
19 1.244 2.945 0.010 4.199
20 1.247 2.942 0.011 4.200
21 1.245 2.953 0.010 4.208
22 1.230 2.988 0.004 4.221
23 1.236 2.970 0.009 4.215
24 1.246 2.945 0.011 4.201
25 0.977 2.187 0.006 3.170
26 0.962 2.239 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.974 2.195 0.006 3.174
29 0.959 2.245 0.014 3.218
30 0.963 2.237 0.014 3.213
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 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.166
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
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 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.142 0.006 0.000 0.149
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.152 0.006 0.000 0.158
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 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 0.153
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 33.09 55.83 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508460. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 298.422
User time (sec): 293.919
System time (sec): 4.502
Elapsed time (sec): 298.470
Maximum memory used (kb): 2827284.
Average memory used (kb): N/A
Minor page faults: 226560
Major page faults: 0
Voluntary context switches: 3218