iterations/neb0_image02_iter12_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
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 01:00:43
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.74 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.73 16 1.75 15 1.76
29 0.624 0.596 0.299- 70 1.01 69 1.02 16 1.73
30 0.696 0.610 0.634- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.01
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 0.607- 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)
0.351093550 0.555073070 0.421939960
0.363701620 0.446092500 0.568358760
0.455418620 0.539619360 0.411441040
0.590860790 0.327618070 0.309978630
0.526832470 0.369874490 0.463586070
0.514025360 0.227865800 0.268429960
0.331982390 0.522030380 0.532972140
0.406310390 0.597214410 0.417712460
0.226759860 0.505641960 0.555625270
0.171134100 0.422693690 0.678908900
0.222775340 0.356957580 0.522978720
0.586077050 0.361054730 0.426973140
0.574917790 0.238554340 0.292025830
0.652445030 0.480969030 0.460657600
0.643454780 0.589757870 0.598085890
0.612976890 0.615759160 0.408816080
0.335349740 0.582319920 0.608228940
0.279130960 0.500038590 0.524979310
0.407950090 0.641636360 0.512788790
0.406668370 0.648144220 0.329924470
0.614704990 0.312053780 0.495028520
0.608744360 0.436130890 0.431974320
0.590156930 0.199858870 0.386298480
0.604653210 0.201612420 0.212165710
0.207176940 0.426950970 0.587048080
0.223994520 0.369270700 0.409409780
0.123601700 0.470971320 0.671793550
0.636954000 0.562053800 0.487644090
0.624188900 0.596453810 0.298813050
0.696140190 0.609542300 0.634407750
0.350659350 0.514660980 0.371884660
0.326166580 0.592221110 0.399887130
0.359097970 0.614480620 0.595144940
0.360374320 0.405095350 0.519860570
0.351031520 0.428030840 0.632867300
0.399417760 0.457089520 0.576634350
0.487202290 0.567262960 0.410670370
0.453994310 0.509022130 0.350467770
0.456386510 0.505440130 0.468873920
0.433180290 0.670961330 0.523079660
0.435000180 0.656881350 0.301133630
0.221045520 0.551351140 0.633583420
0.201313490 0.532271740 0.477888010
0.158270820 0.350971740 0.687063020
0.194189990 0.447020270 0.760805110
0.268691720 0.335288410 0.547979870
0.189647450 0.303578480 0.543391470
0.250414810 0.393335080 0.381541640
0.195503960 0.380027290 0.375492800
0.123446350 0.518579680 0.695485800
0.100954250 0.465022460 0.621956390
0.571439280 0.359364770 0.264019020
0.626188390 0.332725060 0.290397660
0.613165450 0.264913230 0.477470830
0.507706220 0.402841420 0.419014490
0.525598610 0.391327740 0.531117820
0.510035670 0.320968150 0.465927410
0.504698440 0.174752740 0.263804670
0.504746140 0.252033810 0.205085910
0.493600600 0.250747940 0.321182710
0.592906410 0.151522190 0.384054460
0.591419570 0.197505490 0.153443580
0.674477520 0.452237340 0.541302470
0.684148770 0.480616950 0.383982820
0.615916000 0.651832300 0.604694640
0.627068360 0.536769240 0.659750670
0.563257770 0.614953190 0.416308870
0.630034150 0.684588810 0.426698080
0.607753400 0.558041430 0.269015290
0.655723390 0.600005140 0.274770030
0.717588370 0.572325780 0.652215080
0.713189100 0.648646620 0.607142710
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)
0.35109355 0.55507307 0.42193996
0.36370162 0.44609250 0.56835876
0.45541862 0.53961936 0.41144104
0.59086079 0.32761807 0.30997863
0.52683247 0.36987449 0.46358607
0.51402536 0.22786580 0.26842996
0.33198239 0.52203038 0.53297214
0.40631039 0.59721441 0.41771246
0.22675986 0.50564196 0.55562527
0.17113410 0.42269369 0.67890890
0.22277534 0.35695758 0.52297872
0.58607705 0.36105473 0.42697314
0.57491779 0.23855434 0.29202583
0.65244503 0.48096903 0.46065760
0.64345478 0.58975787 0.59808589
0.61297689 0.61575916 0.40881608
0.33534974 0.58231992 0.60822894
0.27913096 0.50003859 0.52497931
0.40795009 0.64163636 0.51278879
0.40666837 0.64814422 0.32992447
0.61470499 0.31205378 0.49502852
0.60874436 0.43613089 0.43197432
0.59015693 0.19985887 0.38629848
0.60465321 0.20161242 0.21216571
0.20717694 0.42695097 0.58704808
0.22399452 0.36927070 0.40940978
0.12360170 0.47097132 0.67179355
0.63695400 0.56205380 0.48764409
0.62418890 0.59645381 0.29881305
0.69614019 0.60954230 0.63440775
0.35065935 0.51466098 0.37188466
0.32616658 0.59222111 0.39988713
0.35909797 0.61448062 0.59514494
0.36037432 0.40509535 0.51986057
0.35103152 0.42803084 0.63286730
0.39941776 0.45708952 0.57663435
0.48720229 0.56726296 0.41067037
0.45399431 0.50902213 0.35046777
0.45638651 0.50544013 0.46887392
0.43318029 0.67096133 0.52307966
0.43500018 0.65688135 0.30113363
0.22104552 0.55135114 0.63358342
0.20131349 0.53227174 0.47788801
0.15827082 0.35097174 0.68706302
0.19418999 0.44702027 0.76080511
0.26869172 0.33528841 0.54797987
0.18964745 0.30357848 0.54339147
0.25041481 0.39333508 0.38154164
0.19550396 0.38002729 0.37549280
0.12344635 0.51857968 0.69548580
0.10095425 0.46502246 0.62195639
0.57143928 0.35936477 0.26401902
0.62618839 0.33272506 0.29039766
0.61316545 0.26491323 0.47747083
0.50770622 0.40284142 0.41901449
0.52559861 0.39132774 0.53111782
0.51003567 0.32096815 0.46592741
0.50469844 0.17475274 0.26380467
0.50474614 0.25203381 0.20508591
0.49360060 0.25074794 0.32118271
0.59290641 0.15152219 0.38405446
0.59141957 0.19750549 0.15344358
0.67447752 0.45223734 0.54130247
0.68414877 0.48061695 0.38398282
0.61591600 0.65183230 0.60469464
0.62706836 0.53676924 0.65975067
0.56325777 0.61495319 0.41630887
0.63003415 0.68458881 0.42669808
0.60775340 0.55804143 0.26901529
0.65572339 0.60000514 0.27477003
0.71758837 0.57232578 0.65221508
0.71318910 0.64864662 0.60714271
position of ions in cartesian coordinates (Angst):
10.53280650 11.10146140 6.32909940
10.91104860 8.92185000 8.52538140
13.66255860 10.79238720 6.17161560
17.72582370 6.55236140 4.64967945
15.80497410 7.39748980 6.95379105
15.42076080 4.55731600 4.02644940
9.95947170 10.44060760 7.99458210
12.18931170 11.94428820 6.26568690
6.80279580 10.11283920 8.33437905
5.13402300 8.45387380 10.18363350
6.68326020 7.13915160 7.84468080
17.58231150 7.22109460 6.40459710
17.24753370 4.77108680 4.38038745
19.57335090 9.61938060 6.90986400
19.30364340 11.79515740 8.97128835
18.38930670 12.31518320 6.13224120
10.06049220 11.64639840 9.12343410
8.37392880 10.00077180 7.87468965
12.23850270 12.83272720 7.69183185
12.20005110 12.96288440 4.94886705
18.44114970 6.24107560 7.42542780
18.26233080 8.72261780 6.47961480
17.70470790 3.99717740 5.79447720
18.13959630 4.03224840 3.18248565
6.21530820 8.53901940 8.80572120
6.71983560 7.38541400 6.14114670
3.70805100 9.41942640 10.07690325
19.10862000 11.24107600 7.31466135
18.72566700 11.92907620 4.48219575
20.88420570 12.19084600 9.51611625
10.51978050 10.29321960 5.57826990
9.78499740 11.84442220 5.99830695
10.77293910 12.28961240 8.92717410
10.81122960 8.10190700 7.79790855
10.53094560 8.56061680 9.49300950
11.98253280 9.14179040 8.64951525
14.61606870 11.34525920 6.16005555
13.61982930 10.18044260 5.25701655
13.69159530 10.10880260 7.03310880
12.99540870 13.41922660 7.84619490
13.05000540 13.13762700 4.51700445
6.63136560 11.02702280 9.50375130
6.03940470 10.64543480 7.16832015
4.74812460 7.01943480 10.30594530
5.82569970 8.94040540 11.41207665
8.06075160 6.70576820 8.21969805
5.68942350 6.07156960 8.15087205
7.51244430 7.86670160 5.72312460
5.86511880 7.60054580 5.63239200
3.70339050 10.37159360 10.43228700
3.02862750 9.30044920 9.32934585
17.14317840 7.18729540 3.96028530
18.78565170 6.65450120 4.35596490
18.39496350 5.29826460 7.16206245
15.23118660 8.05682840 6.28521735
15.76795830 7.82655480 7.96676730
15.30107010 6.41936300 6.98891115
15.14095320 3.49505480 3.95707005
15.14238420 5.04067620 3.07628865
14.80801800 5.01495880 4.81774065
17.78719230 3.03044380 5.76081690
17.74258710 3.95010980 2.30165370
20.23432560 9.04474680 8.11953705
20.52446310 9.61233900 5.75974230
18.47748000 13.03664600 9.07041960
18.81205080 10.73538480 9.89626005
16.89773310 12.29906380 6.24463305
18.90102450 13.69177620 6.40047120
18.23260200 11.16082860 4.03522935
19.67170170 12.00010280 4.12155045
21.52765110 11.44651560 9.78322620
21.39567300 12.97293240 9.10714065
--------------------------------------------------------------------------------------------------------
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 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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 2401
Maximum index for augmentation-charges 4251 (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) : 0.1617901E+04 (-0.4227198E+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 = 14451.06314855
-Hartree energ DENC = -19969.57700533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63876758
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03002235
eigenvalues EBANDS = -933.04433593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.90050470 eV
energy without entropy = 1617.93052705 energy(sigma->0) = 1617.91051215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321185E+04 (-0.1243883E+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 = 14451.06314855
-Hartree energ DENC = -19969.57700533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63876758
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04718105
eigenvalues EBANDS = -2254.30672539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.71531864 eV
energy without entropy = 296.66813759 energy(sigma->0) = 296.69959162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547463E+03 (-0.6510423E+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 = 14451.06314855
-Hartree energ DENC = -19969.57700533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63876758
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01941907
eigenvalues EBANDS = -2909.02530019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.03101814 eV
energy without entropy = -358.05043721 energy(sigma->0) = -358.03749116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7544991E+02 (-0.7513629E+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 = 14451.06314855
-Hartree energ DENC = -19969.57700533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63876758
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042742
eigenvalues EBANDS = -2984.48621568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48092528 eV
energy without entropy = -433.51135270 energy(sigma->0) = -433.49106775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711231E+01 (-0.1708526E+01)
number of electron 183.9999974 magnetization
augmentation part 8.2937223 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -19969.57700533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63876758
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03067077
eigenvalues EBANDS = -2986.19768979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19215604 eV
energy without entropy = -435.22282681 energy(sigma->0) = -435.20237963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606738E+02 (-0.1503309E+02)
number of electron 183.9999978 magnetization
augmentation part 6.3962712 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20396.39450772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98462041
PAW double counting = 10127.55090833 -9982.06741641
entropy T*S EENTRO = 0.04415685
eigenvalues EBANDS = -2533.54738744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12477186 eV
energy without entropy = -389.16892870 energy(sigma->0) = -389.13949080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3517440E+01 (-0.1246919E+01)
number of electron 183.9999978 magnetization
augmentation part 6.1016131 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20536.75739515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20814273
PAW double counting = 15033.71630957 -14888.95309481
entropy T*S EENTRO = 0.04635535
eigenvalues EBANDS = -2397.17250331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60733148 eV
energy without entropy = -385.65368683 energy(sigma->0) = -385.62278326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1444220E+01 (-0.2478169E+00)
number of electron 183.9999976 magnetization
augmentation part 6.1977217 magnetization
Broyden mixing:
rms(total) = 0.42979E+00 rms(broyden)= 0.42972E+00
rms(prec ) = 0.44840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.2685 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20607.36629058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20642293
PAW double counting = 17256.95855154 -17112.40472870
entropy T*S EENTRO = 0.02422478
eigenvalues EBANDS = -2328.88614605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16311194 eV
energy without entropy = -384.18733672 energy(sigma->0) = -384.17118687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5747660E+00 (-0.7142600E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1684098 magnetization
Broyden mixing:
rms(total) = 0.11814E+00 rms(broyden)= 0.11792E+00
rms(prec ) = 0.13896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
2.3002 1.1006 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20687.93896076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40108504
PAW double counting = 18931.12603222 -18786.87264240
entropy T*S EENTRO = 0.03809284
eigenvalues EBANDS = -2251.64680698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58834590 eV
energy without entropy = -383.62643875 energy(sigma->0) = -383.60104352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4243381E-01 (-0.5385068E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1590772 magnetization
Broyden mixing:
rms(total) = 0.78586E-01 rms(broyden)= 0.78423E-01
rms(prec ) = 0.94782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
2.2473 1.3708 1.0270 1.0270 0.6217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20704.90835534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90104131
PAW double counting = 19007.26802960 -18862.98285509
entropy T*S EENTRO = 0.02670084
eigenvalues EBANDS = -2235.15532754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54591209 eV
energy without entropy = -383.57261293 energy(sigma->0) = -383.55481237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2644916E-01 (-0.3081550E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1559742 magnetization
Broyden mixing:
rms(total) = 0.60602E-01 rms(broyden)= 0.60570E-01
rms(prec ) = 0.75437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
2.0458 2.0458 1.1085 1.1085 0.8542 0.8542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20717.93936953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16129633
PAW double counting = 18998.18231875 -18853.84297339
entropy T*S EENTRO = 0.03498295
eigenvalues EBANDS = -2222.42057218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51946293 eV
energy without entropy = -383.55444588 energy(sigma->0) = -383.53112391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2465218E-01 (-0.1197153E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1534977 magnetization
Broyden mixing:
rms(total) = 0.79891E-01 rms(broyden)= 0.79647E-01
rms(prec ) = 0.90839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
2.2075 1.7751 1.2145 1.2145 0.9801 0.7581 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20739.20548409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58201454
PAW double counting = 18994.77572842 -18850.37246990
entropy T*S EENTRO = 0.04245175
eigenvalues EBANDS = -2201.62190561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49481075 eV
energy without entropy = -383.53726250 energy(sigma->0) = -383.50896134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7852924E-02 (-0.6978775E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1516800 magnetization
Broyden mixing:
rms(total) = 0.46641E-01 rms(broyden)= 0.46411E-01
rms(prec ) = 0.55766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.4788 2.4788 1.1377 1.1377 0.9482 0.5893 0.5893 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20742.74972784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64940235
PAW double counting = 18998.79163074 -18854.38305772
entropy T*S EENTRO = 0.04003299
eigenvalues EBANDS = -2198.14009249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48695783 eV
energy without entropy = -383.52699082 energy(sigma->0) = -383.50030216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2123963E-02 (-0.1441567E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1524668 magnetization
Broyden mixing:
rms(total) = 0.37109E-01 rms(broyden)= 0.37035E-01
rms(prec ) = 0.45156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
2.6249 2.6249 1.0977 1.0977 0.9719 0.9044 0.7748 0.7748 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20753.97977503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82031124
PAW double counting = 18975.35459432 -18830.90739929
entropy T*S EENTRO = 0.04108452
eigenvalues EBANDS = -2187.11850376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48483387 eV
energy without entropy = -383.52591839 energy(sigma->0) = -383.49852871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3549207E-02 (-0.6221365E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1504244 magnetization
Broyden mixing:
rms(total) = 0.26452E-01 rms(broyden)= 0.26446E-01
rms(prec ) = 0.32777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
3.2987 2.5514 1.2789 1.2789 1.0295 1.0295 0.9453 0.6939 0.6939 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20762.32247206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93767884
PAW double counting = 18964.04796821 -18819.59144061
entropy T*S EENTRO = 0.04066219
eigenvalues EBANDS = -2178.90563378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48838307 eV
energy without entropy = -383.52904527 energy(sigma->0) = -383.50193714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1162894E-01 (-0.1804831E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1489476 magnetization
Broyden mixing:
rms(total) = 0.23950E-01 rms(broyden)= 0.23836E-01
rms(prec ) = 0.28089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
3.4373 2.5570 1.4330 1.4330 1.0395 1.0395 0.8391 0.8391 0.6368 0.6368
0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20772.90834397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04766567
PAW double counting = 18940.63581164 -18796.16704153
entropy T*S EENTRO = 0.04247527
eigenvalues EBANDS = -2168.45543324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50001202 eV
energy without entropy = -383.54248729 energy(sigma->0) = -383.51417044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7648895E-02 (-0.3767610E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1486364 magnetization
Broyden mixing:
rms(total) = 0.19635E-01 rms(broyden)= 0.19487E-01
rms(prec ) = 0.22934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
3.5571 2.5140 1.3478 1.3478 1.0654 1.0654 0.9584 0.8329 0.8321 0.8321
0.4264 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20776.40372289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06595942
PAW double counting = 18935.35130163 -18790.88145791
entropy T*S EENTRO = 0.04095951
eigenvalues EBANDS = -2164.98555481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50766091 eV
energy without entropy = -383.54862042 energy(sigma->0) = -383.52131408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6049427E-02 (-0.1230484E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1490818 magnetization
Broyden mixing:
rms(total) = 0.94416E-02 rms(broyden)= 0.94270E-02
rms(prec ) = 0.12182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
4.4009 2.4672 1.9749 1.3983 1.3983 1.0712 1.0712 1.0287 0.7813 0.7813
0.7817 0.4497 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20778.89667206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08047292
PAW double counting = 18936.32954066 -18791.85732377
entropy T*S EENTRO = 0.04143774
eigenvalues EBANDS = -2162.51601997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51371034 eV
energy without entropy = -383.55514807 energy(sigma->0) = -383.52752292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1237982E-01 (-0.2068060E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1487970 magnetization
Broyden mixing:
rms(total) = 0.75778E-02 rms(broyden)= 0.75757E-02
rms(prec ) = 0.89806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
5.2125 2.5517 2.2489 1.6096 0.9869 0.9869 1.1282 1.1079 1.1079 0.7493
0.7493 0.6976 0.2742 0.4544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20784.93109474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11665558
PAW double counting = 18934.06694791 -18789.59275761
entropy T*S EENTRO = 0.04168339
eigenvalues EBANDS = -2156.53237882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52609015 eV
energy without entropy = -383.56777354 energy(sigma->0) = -383.53998462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4792187E-02 (-0.4970940E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1487874 magnetization
Broyden mixing:
rms(total) = 0.62184E-02 rms(broyden)= 0.61863E-02
rms(prec ) = 0.71186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
5.7061 2.4446 2.4446 1.3050 1.2331 1.2331 1.1393 1.1393 0.8160 0.8160
0.8570 0.7782 0.7782 0.2742 0.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20786.56780571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12041241
PAW double counting = 18933.29598764 -18788.82130215
entropy T*S EENTRO = 0.04221841
eigenvalues EBANDS = -2154.90524709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53088234 eV
energy without entropy = -383.57310075 energy(sigma->0) = -383.54495514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3525840E-02 (-0.3114258E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1484773 magnetization
Broyden mixing:
rms(total) = 0.47579E-02 rms(broyden)= 0.47321E-02
rms(prec ) = 0.56416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
6.1106 2.9335 2.4188 1.6236 1.6236 1.0777 1.0777 1.1653 1.0217 1.0217
0.7923 0.7923 0.7205 0.7205 0.2742 0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20787.35919810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11937323
PAW double counting = 18933.41325196 -18788.93840518
entropy T*S EENTRO = 0.04198938
eigenvalues EBANDS = -2154.11627360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53440818 eV
energy without entropy = -383.57639756 energy(sigma->0) = -383.54840464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4799389E-02 (-0.2697110E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1484373 magnetization
Broyden mixing:
rms(total) = 0.27505E-02 rms(broyden)= 0.27478E-02
rms(prec ) = 0.32329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
6.8240 3.2495 2.4457 1.8726 1.8726 1.0783 1.0783 1.0550 1.0031 1.0031
0.8141 0.8141 0.8239 0.8239 0.7187 0.2742 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20788.04809644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11281889
PAW double counting = 18936.15466833 -18791.68043086
entropy T*S EENTRO = 0.04225887
eigenvalues EBANDS = -2153.42528050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53920757 eV
energy without entropy = -383.58146644 energy(sigma->0) = -383.55329386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2524711E-02 (-0.1337669E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1483943 magnetization
Broyden mixing:
rms(total) = 0.14511E-02 rms(broyden)= 0.14478E-02
rms(prec ) = 0.17737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6109
7.5129 3.8968 2.3329 1.8385 1.8385 1.4458 1.0936 1.0936 1.1020 1.1020
1.0044 1.0044 0.7959 0.7959 0.7120 0.7120 0.2742 0.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20788.46151239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11026038
PAW double counting = 18937.75100763 -18793.27680934
entropy T*S EENTRO = 0.04249625
eigenvalues EBANDS = -2153.01202895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54173228 eV
energy without entropy = -383.58422853 energy(sigma->0) = -383.55589770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1969342E-02 (-0.1174409E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1485276 magnetization
Broyden mixing:
rms(total) = 0.11410E-02 rms(broyden)= 0.11325E-02
rms(prec ) = 0.13702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
7.8360 4.0584 2.2993 2.2993 1.6059 1.6059 1.1281 1.1281 1.1999 1.0463
1.0463 0.7995 0.7995 0.9153 0.9153 0.7223 0.7223 0.2742 0.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20788.59729441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10422650
PAW double counting = 18938.81249153 -18794.33782977
entropy T*S EENTRO = 0.04281966
eigenvalues EBANDS = -2152.87296928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54370162 eV
energy without entropy = -383.58652129 energy(sigma->0) = -383.55797484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5007281E-03 (-0.2891687E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1484761 magnetization
Broyden mixing:
rms(total) = 0.87082E-03 rms(broyden)= 0.87021E-03
rms(prec ) = 0.10563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
7.9316 4.1228 2.4418 2.4418 1.7530 1.7530 1.1470 1.1470 1.1513 1.0314
1.0314 0.9559 0.9559 0.7961 0.7961 0.2742 0.7148 0.7148 0.4417 0.6155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20788.65367501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10400682
PAW double counting = 18938.83276444 -18794.35792704
entropy T*S EENTRO = 0.04297894
eigenvalues EBANDS = -2152.81720464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54420235 eV
energy without entropy = -383.58718129 energy(sigma->0) = -383.55852866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2970591E-03 (-0.8741845E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1484461 magnetization
Broyden mixing:
rms(total) = 0.82546E-03 rms(broyden)= 0.82505E-03
rms(prec ) = 0.10315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6832
8.2695 4.9487 2.6029 2.6029 1.9246 1.9246 1.1885 1.1885 1.0421 1.0421
1.1629 1.0762 1.0762 0.7995 0.7995 0.2742 0.4417 0.7788 0.7788 0.7537
0.6719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20788.66623497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10345085
PAW double counting = 18938.46312999 -18793.98816353
entropy T*S EENTRO = 0.04313596
eigenvalues EBANDS = -2152.80467186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54449941 eV
energy without entropy = -383.58763537 energy(sigma->0) = -383.55887806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.3277557E-03 (-0.2646938E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1484332 magnetization
Broyden mixing:
rms(total) = 0.10922E-02 rms(broyden)= 0.10911E-02
rms(prec ) = 0.13188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6183
8.2704 4.9079 2.6042 2.6042 1.9144 1.9144 1.1779 1.1779 1.0455 1.0455
1.1509 1.0790 1.0790 0.7986 0.7986 0.2742 0.4417 0.7773 0.7773 0.7681
0.6823 0.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20788.69015097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10270961
PAW double counting = 18938.39759224 -18793.92268585
entropy T*S EENTRO = 0.04345770
eigenvalues EBANDS = -2152.78060403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54482716 eV
energy without entropy = -383.58828486 energy(sigma->0) = -383.55931306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1744475E-04 (-0.5738319E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1484273 magnetization
Broyden mixing:
rms(total) = 0.11695E-02 rms(broyden)= 0.11694E-02
rms(prec ) = 0.13900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
8.2452 4.9398 2.6127 2.6127 1.9229 1.9229 0.8822 1.1828 1.1828 1.0543
1.0543 1.1817 1.0644 1.0644 0.8032 0.8032 0.8277 0.8277 0.7054 0.7054
0.2742 0.4417 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20788.68611269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10271516
PAW double counting = 18938.41659296 -18793.94167577
entropy T*S EENTRO = 0.04340378
eigenvalues EBANDS = -2152.78458730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54480972 eV
energy without entropy = -383.58821350 energy(sigma->0) = -383.55927765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.2781562E-05 (-0.9609916E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1484273 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14451.06314855
-Hartree energ DENC = -20788.68551728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10284183
PAW double counting = 18938.45811495 -18793.98319268
entropy T*S EENTRO = 0.04334990
eigenvalues EBANDS = -2152.78525780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54480694 eV
energy without entropy = -383.58815684 energy(sigma->0) = -383.55925691
--------------------------------------------------------------------------------------------------------
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 -57.6024 2 -57.5232 3 -57.9097 4 -57.6979 5 -57.6229
6 -58.0303 7 -93.1720 8 -93.4719 9 -93.2970 10 -93.0143
11 -92.9658 12 -93.2359 13 -93.5966 14 -93.2640 15 -93.0157
16 -93.1272 17 -79.4749 18 -79.9225 19 -80.4033 20 -80.1589
21 -79.5599 22 -79.9038 23 -80.5120 24 -80.2898 25 -72.1828
26 -72.3623 27 -72.5077 28 -72.1227 29 -72.5472 30 -72.4276
31 -41.7072 32 -41.6280 33 -43.5360 34 -41.3343 35 -41.2806
36 -41.3640 37 -41.7010 38 -41.7262 39 -41.6741 40 -44.7611
41 -44.5879 42 -40.0565 43 -39.9566 44 -40.0125 45 -40.0119
46 -39.9197 47 -39.9981 48 -43.0741 49 -43.0868 50 -43.2031
51 -43.2142 52 -41.8248 53 -41.7296 54 -43.6312 55 -41.4492
56 -41.3900 57 -41.4640 58 -41.8149 59 -41.8659 60 -41.7994
61 -44.8218 62 -44.7190 63 -40.0395 64 -39.9851 65 -40.0761
66 -40.0454 67 -40.0980 68 -40.1118 69 -43.2696 70 -43.2699
71 -43.1215 72 -43.1299
E-fermi : -5.3564 XC(G=0): -1.0573 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0709 2.00000
2 -24.9172 2.00000
3 -24.5065 2.00000
4 -24.4125 2.00000
5 -24.2508 2.00000
6 -24.2117 2.00000
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14 -19.7417 2.00000
15 -17.3250 2.00000
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17 -16.8290 2.00000
18 -16.7290 2.00000
19 -16.4308 2.00000
20 -16.3453 2.00000
21 -13.7397 2.00000
22 -13.7349 2.00000
23 -13.4544 2.00000
24 -13.3357 2.00000
25 -12.9828 2.00000
26 -12.9791 2.00000
27 -12.5409 2.00000
28 -12.4145 2.00000
29 -12.4028 2.00000
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33 -11.6598 2.00000
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84 -6.6630 2.00000
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86 -6.2399 2.00000
87 -6.0404 2.00001
88 -6.0288 2.00002
89 -5.7508 2.01748
90 -5.5831 2.06802
91 -5.5357 2.02165
92 -5.4890 1.89281
93 -0.9273 -0.00000
94 -0.7313 -0.00000
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96 -0.4675 -0.00000
97 -0.2916 -0.00000
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106 0.3515 0.00000
107 0.3950 0.00000
108 0.4294 0.00000
109 0.4692 0.00000
110 0.4776 0.00000
111 0.5210 0.00000
112 0.5629 0.00000
113 0.6007 0.00000
114 0.6681 0.00000
115 0.6916 0.00000
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118 0.7630 0.00000
119 0.7992 0.00000
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121 0.8315 0.00000
122 0.8775 0.00000
123 0.9025 0.00000
124 0.9138 0.00000
125 0.9774 0.00000
126 1.0025 0.00000
127 1.0391 0.00000
128 1.0502 0.00000
129 1.0780 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
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.016 -0.195 -0.114 0.002 -0.030 -0.017
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0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.195 0.156 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3021.74379 5441.68829 5987.61864 977.20477 1041.18015 -849.52711
Hartree 5104.98540 7465.93590 8217.97293 745.06322 877.83079 -810.25138
E(xc) -724.02856 -723.56707 -724.03573 0.71729 0.40483 0.00678
Local -10107.21382-14870.07801-16210.33754 -1679.57194 -1905.91067 1672.39682
n-local -63.31622 -63.57814 -66.53373 0.32051 0.48693 1.23016
augment 10.05439 9.31642 11.93455 -2.14306 -0.60225 -0.50404
Kinetic 2733.86335 2716.33714 2758.95646 -41.39615 -13.28055 -13.17262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1489433 -11.1827285 -11.6616729 0.1946451 0.1092205 0.1786276
in kB -1.9847316 -1.9907460 -2.0760076 0.0346507 0.0194434 0.0317992
external PRESSURE = -2.0171617 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)
-----------------------------------------------------------------------------------
10.53281 11.10146 6.32910 -0.001802 0.002142 -0.000853
10.91105 8.92185 8.52538 -0.004671 -0.001390 0.000999
13.66256 10.79239 6.17162 -0.001706 -0.000371 0.000248
17.72582 6.55236 4.64968 -0.001584 -0.005023 0.001356
15.80497 7.39749 6.95379 -0.003541 -0.002555 0.001283
15.42076 4.55732 4.02645 -0.000780 -0.003389 -0.000691
9.95947 10.44061 7.99458 0.042325 0.013361 0.007251
12.18931 11.94429 6.26569 0.006663 0.003863 0.001149
6.80280 10.11284 8.33438 0.031169 0.005584 -0.011262
5.13402 8.45387 10.18363 0.003752 -0.011272 0.005741
6.68326 7.13915 7.84468 0.000019 -0.002599 0.011711
17.58231 7.22109 6.40460 0.000286 0.027354 0.000719
17.24753 4.77109 4.38039 -0.005286 -0.005524 0.003473
19.57335 9.61938 6.90986 0.010938 0.007425 0.003099
19.30364 11.79516 8.97129 -0.112429 -0.024309 -0.028634
18.38931 12.31518 6.13224 0.037331 -0.030855 -0.129420
10.06049 11.64640 9.12343 -0.019923 -0.023950 0.001284
8.37393 10.00077 7.87469 -0.045431 -0.006191 0.005009
12.23850 12.83273 7.69183 -0.014081 -0.006785 -0.002222
12.20005 12.96288 4.94887 -0.023350 -0.005740 0.018319
18.44115 6.24108 7.42543 0.000587 -0.028862 -0.002580
18.26233 8.72262 6.47961 -0.012710 -0.018472 0.000138
17.70471 3.99718 5.79448 0.000877 0.000535 0.002605
18.13960 4.03225 3.18249 0.001433 0.004331 -0.027930
6.21531 8.53902 8.80572 -0.006682 0.000248 -0.002953
6.71984 7.38541 6.14115 -0.013246 -0.004289 -0.008954
3.70805 9.41943 10.07690 -0.004181 -0.006265 -0.006969
19.10862 11.24108 7.31466 0.001193 0.006144 0.021437
18.72567 11.92908 4.48220 -0.122078 0.038391 0.171609
20.88421 12.19085 9.51612 0.220079 0.053918 0.021017
10.51978 10.29322 5.57827 -0.000060 -0.003714 -0.000997
9.78500 11.84442 5.99831 -0.004301 0.000213 -0.000164
10.77294 12.28961 8.92717 0.012971 0.007644 -0.007600
10.81123 8.10191 7.79791 -0.000223 -0.002247 0.002145
10.53095 8.56062 9.49301 0.001820 -0.002387 0.000413
11.98253 9.14179 8.64952 -0.007028 0.000839 -0.001190
14.61607 11.34526 6.16006 -0.003485 0.001167 0.001088
13.61983 10.18044 5.25702 0.000348 0.002283 0.001891
13.69160 10.10880 7.03311 -0.001148 0.004311 -0.002294
12.99541 13.41923 7.84619 0.008498 0.011363 0.000289
13.05001 13.13763 4.51700 0.018206 0.002109 -0.010697
6.63137 11.02702 9.50375 -0.002041 0.000547 0.000948
6.03940 10.64543 7.16832 -0.003823 0.000776 -0.004216
4.74812 7.01943 10.30595 0.001302 0.003394 0.003753
5.82570 8.94041 11.41208 0.002462 0.005698 -0.002823
8.06075 6.70577 8.21970 0.001061 0.000416 -0.003737
5.68942 6.07157 8.15087 -0.003331 -0.003098 -0.002054
7.51244 7.86670 5.72312 0.005036 0.003998 -0.007578
5.86512 7.60055 5.63239 0.002821 0.001318 -0.001156
3.70339 10.37159 10.43229 -0.001072 0.009734 0.000114
3.02863 9.30045 9.32935 0.004497 0.003139 0.007591
17.14318 7.18730 3.96029 0.000994 0.004752 0.000961
18.78565 6.65450 4.35596 0.003385 0.003029 -0.000363
18.39496 5.29826 7.16206 0.003294 0.012921 0.005390
15.23119 8.05683 6.28522 0.004298 0.001898 -0.000052
15.76796 7.82655 7.96677 0.000308 -0.000526 -0.003315
15.30107 6.41936 6.98891 -0.002007 0.001373 -0.001264
15.14095 3.49505 3.95707 0.007534 -0.002179 0.001339
15.14238 5.04068 3.07629 -0.003529 -0.001897 -0.000259
14.80802 5.01496 4.81774 0.001714 -0.002817 0.004693
17.78719 3.03044 5.76082 0.006581 0.005981 -0.005181
17.74259 3.95011 2.30165 0.009786 0.003702 0.017721
20.23433 9.04475 8.11954 0.000268 0.001111 -0.000710
20.52446 9.61234 5.75974 0.000193 -0.002328 -0.001591
18.47748 13.03665 9.07042 0.007163 -0.005489 -0.009659
18.81205 10.73538 9.89626 0.002946 -0.004205 -0.006247
16.89773 12.29906 6.24463 -0.005944 0.006382 0.004280
18.90102 13.69178 6.40047 -0.003755 -0.003043 -0.000568
18.23260 11.16083 4.03523 -0.022645 -0.026021 -0.024833
19.67170 12.00010 4.12155 0.109538 0.000849 -0.037341
21.52765 11.44652 9.78323 -0.058948 0.059324 -0.019349
21.39567 12.97293 9.10714 -0.056856 -0.075778 0.046642
-----------------------------------------------------------------------------------
total drift: -0.004537 -0.029770 0.017340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5448069384 eV
energy without entropy= -383.5881568407 energy(sigma->0) = -383.55925691
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.317 1.947
9 0.675 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.334 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.239 1.900
16 0.679 0.977 0.237 1.893
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.212
28 0.974 2.199 0.006 3.179
29 0.963 2.237 0.014 3.213
30 0.964 2.235 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 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 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 0.151 0.001 0.000 0.152
43 0.152 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 0.152 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 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
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 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 304.688
User time (sec): 300.377
System time (sec): 4.311
Elapsed time (sec): 305.065
Maximum memory used (kb): 2843000.
Average memory used (kb): N/A
Minor page faults: 228747
Major page faults: 0
Voluntary context switches: 4745