iterations/neb0_image09_iter59_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 10:23:23
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.226 0.525 0.347- 31 1.10 32 1.11 8 1.81 7 1.85
2 0.281 0.393 0.301- 34 1.10 35 1.10 36 1.10 7 1.88
3 0.151 0.453 0.249- 37 1.10 39 1.10 38 1.10 8 1.86
4 0.664 0.644 0.465- 52 1.10 53 1.21 12 1.94 13 1.97
5 0.581 0.575 0.552- 56 1.15 57 1.17 55 1.26 12 2.00
6 0.585 0.774 0.462- 59 1.11 60 1.12 58 1.13 13 2.00
7 0.278 0.487 0.305- 17 1.66 18 1.68 1 1.85 2 1.88
8 0.181 0.533 0.267- 20 1.66 19 1.68 1 1.81 3 1.86
9 0.363 0.528 0.381- 43 1.56 18 1.65 42 1.67 25 1.72
10 0.437 0.460 0.322- 44 1.64 45 1.70 25 1.81 27 1.93
11 0.384 0.415 0.501- 47 1.48 46 1.50 25 1.72 26 1.73
12 0.618 0.579 0.441- 22 1.61 21 1.72 4 1.94 5 2.00
13 0.641 0.730 0.418- 23 1.69 24 1.76 4 1.97 6 2.00
14 0.628 0.425 0.413- 64 1.49 63 1.50 22 1.66 28 1.77
15 0.558 0.325 0.344- 66 1.48 65 1.52 30 1.75 28 1.81
16 0.555 0.367 0.541- 68 1.50 67 1.52 29 1.72 28 1.78
17 0.294 0.516 0.207- 33 0.98 7 1.66
18 0.309 0.517 0.391- 9 1.65 7 1.68
19 0.206 0.561 0.175- 40 0.96 8 1.68
20 0.146 0.594 0.296- 41 0.96 8 1.66
21 0.580 0.598 0.360- 54 0.94 12 1.72
22 0.637 0.503 0.443- 12 1.61 14 1.66
23 0.629 0.722 0.309- 61 0.97 13 1.69
24 0.679 0.797 0.422- 62 0.99 13 1.76
25 0.391 0.454 0.400- 9 1.72 11 1.72 10 1.81
26 0.359 0.455 0.591- 49 1.00 48 1.01 11 1.73
27 0.427 0.542 0.257- 50 1.16 10 1.93
28 0.579 0.378 0.433- 14 1.77 16 1.78 15 1.81
29 0.592 0.384 0.626- 70 1.00 69 1.03 16 1.72
30 0.591 0.261 0.304- 72 1.02 71 1.02 15 1.75
31 0.217 0.496 0.407- 1 1.10
32 0.238 0.574 0.371- 1 1.11
33 0.270 0.541 0.176- 17 0.98
34 0.276 0.371 0.367- 2 1.10
35 0.313 0.375 0.274- 2 1.10
36 0.254 0.376 0.255- 2 1.10
37 0.124 0.459 0.199- 3 1.10
38 0.135 0.436 0.312- 3 1.10
39 0.173 0.413 0.226- 3 1.10
40 0.188 0.583 0.131- 19 0.96
41 0.118 0.579 0.323- 20 0.96
42 0.370 0.552 0.275- 9 1.67
43 0.376 0.588 0.441- 9 1.56
44 0.482 0.468 0.381- 10 1.64
45 0.442 0.392 0.254- 10 1.70
46 0.353 0.358 0.485- 11 1.50
47 0.425 0.387 0.543- 11 1.48
48 0.328 0.474 0.588- 26 1.01
49 0.374 0.486 0.635- 26 1.00
50 0.447 0.582 0.296- 27 1.16
51 0.369 0.620 0.288-
52 0.659 0.655 0.537- 4 1.10
53 0.703 0.660 0.476- 4 1.21
54 0.589 0.621 0.308- 21 0.94
55 0.596 0.620 0.601- 5 1.26
56 0.578 0.528 0.596- 5 1.15
57 0.545 0.578 0.521- 5 1.17
58 0.582 0.825 0.433- 6 1.13
59 0.584 0.783 0.536- 6 1.11
60 0.552 0.751 0.447- 6 1.12
61 0.631 0.756 0.263- 23 0.97
62 0.680 0.817 0.482- 24 0.99
63 0.634 0.415 0.315- 14 1.50
64 0.665 0.394 0.466- 14 1.49
65 0.516 0.290 0.376- 15 1.52
66 0.549 0.367 0.264- 15 1.48
67 0.519 0.419 0.562- 16 1.52
68 0.536 0.298 0.550- 16 1.50
69 0.595 0.434 0.643- 29 1.03
70 0.620 0.359 0.643- 29 1.00
71 0.616 0.272 0.259- 30 1.02
72 0.601 0.221 0.342- 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)
0.225792150 0.524638900 0.346868220
0.280893650 0.393358860 0.300707770
0.150849550 0.453012550 0.249129820
0.663870820 0.644409490 0.465388690
0.580531070 0.574648890 0.551544700
0.585410670 0.773663720 0.462481940
0.278346470 0.487115410 0.305389870
0.180862710 0.533489110 0.266788310
0.362931390 0.527574660 0.380603270
0.436717860 0.459737950 0.321532060
0.383954550 0.414788600 0.501318460
0.617763180 0.578516740 0.441241020
0.641061630 0.729806650 0.418341950
0.627873520 0.424586230 0.413492960
0.557765170 0.325450680 0.344263360
0.555157900 0.367474030 0.541163180
0.293912890 0.516220630 0.206609480
0.308716740 0.517101130 0.390903740
0.206448750 0.561384830 0.174608890
0.145586720 0.593737170 0.296459720
0.579516980 0.597840980 0.359670920
0.637391270 0.503477800 0.442660740
0.628733190 0.722137100 0.308741230
0.679439410 0.796536300 0.422245340
0.391172720 0.454403880 0.400212940
0.359278180 0.454773010 0.590502280
0.426788200 0.541986740 0.257468760
0.578850400 0.377639890 0.433133490
0.592377230 0.384242190 0.625586800
0.591414270 0.260922390 0.303831070
0.217091180 0.495728530 0.406815500
0.237556380 0.573949610 0.370541010
0.270107300 0.540921690 0.176021320
0.275665990 0.370655920 0.366779530
0.312937450 0.375065530 0.274125460
0.254353720 0.376021560 0.255240560
0.124395640 0.459310620 0.199440820
0.135421180 0.436362840 0.311917680
0.173005240 0.412643180 0.226374510
0.187724150 0.582694560 0.130710510
0.118106760 0.579003920 0.323183210
0.369817180 0.552157000 0.275342590
0.375644060 0.588317310 0.440582270
0.482033300 0.467992630 0.381315350
0.441631810 0.391639610 0.254402660
0.352534750 0.357846390 0.485356360
0.424669940 0.387201200 0.542517300
0.328303050 0.474488110 0.587538270
0.373672670 0.485696870 0.634687410
0.446619520 0.582304000 0.296369650
0.368604700 0.619592450 0.287965740
0.658526720 0.655327940 0.536746060
0.702553170 0.660267610 0.475888150
0.588770210 0.620523420 0.308216810
0.596405730 0.619856360 0.600880230
0.578118630 0.527925050 0.596054590
0.544768710 0.577852360 0.521344160
0.582078120 0.825197720 0.433026290
0.584439660 0.782791200 0.535583000
0.552221110 0.751206710 0.446570710
0.631318510 0.756166590 0.262547090
0.679829390 0.817367940 0.482228560
0.633721710 0.414582040 0.315137790
0.664700370 0.393679350 0.466244100
0.515607080 0.290496540 0.375961960
0.548735030 0.366701970 0.264249820
0.519151670 0.418597330 0.562460790
0.536010210 0.298452240 0.549545010
0.594685030 0.433900860 0.643325170
0.619902420 0.359309310 0.642629130
0.616069230 0.271635710 0.258896870
0.600759960 0.221194900 0.342152950
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)
0.22579215 0.52463890 0.34686822
0.28089365 0.39335886 0.30070777
0.15084955 0.45301255 0.24912982
0.66387082 0.64440949 0.46538869
0.58053107 0.57464889 0.55154470
0.58541067 0.77366372 0.46248194
0.27834647 0.48711541 0.30538987
0.18086271 0.53348911 0.26678831
0.36293139 0.52757466 0.38060327
0.43671786 0.45973795 0.32153206
0.38395455 0.41478860 0.50131846
0.61776318 0.57851674 0.44124102
0.64106163 0.72980665 0.41834195
0.62787352 0.42458623 0.41349296
0.55776517 0.32545068 0.34426336
0.55515790 0.36747403 0.54116318
0.29391289 0.51622063 0.20660948
0.30871674 0.51710113 0.39090374
0.20644875 0.56138483 0.17460889
0.14558672 0.59373717 0.29645972
0.57951698 0.59784098 0.35967092
0.63739127 0.50347780 0.44266074
0.62873319 0.72213710 0.30874123
0.67943941 0.79653630 0.42224534
0.39117272 0.45440388 0.40021294
0.35927818 0.45477301 0.59050228
0.42678820 0.54198674 0.25746876
0.57885040 0.37763989 0.43313349
0.59237723 0.38424219 0.62558680
0.59141427 0.26092239 0.30383107
0.21709118 0.49572853 0.40681550
0.23755638 0.57394961 0.37054101
0.27010730 0.54092169 0.17602132
0.27566599 0.37065592 0.36677953
0.31293745 0.37506553 0.27412546
0.25435372 0.37602156 0.25524056
0.12439564 0.45931062 0.19944082
0.13542118 0.43636284 0.31191768
0.17300524 0.41264318 0.22637451
0.18772415 0.58269456 0.13071051
0.11810676 0.57900392 0.32318321
0.36981718 0.55215700 0.27534259
0.37564406 0.58831731 0.44058227
0.48203330 0.46799263 0.38131535
0.44163181 0.39163961 0.25440266
0.35253475 0.35784639 0.48535636
0.42466994 0.38720120 0.54251730
0.32830305 0.47448811 0.58753827
0.37367267 0.48569687 0.63468741
0.44661952 0.58230400 0.29636965
0.36860470 0.61959245 0.28796574
0.65852672 0.65532794 0.53674606
0.70255317 0.66026761 0.47588815
0.58877021 0.62052342 0.30821681
0.59640573 0.61985636 0.60088023
0.57811863 0.52792505 0.59605459
0.54476871 0.57785236 0.52134416
0.58207812 0.82519772 0.43302629
0.58443966 0.78279120 0.53558300
0.55222111 0.75120671 0.44657071
0.63131851 0.75616659 0.26254709
0.67982939 0.81736794 0.48222856
0.63372171 0.41458204 0.31513779
0.66470037 0.39367935 0.46624410
0.51560708 0.29049654 0.37596196
0.54873503 0.36670197 0.26424982
0.51915167 0.41859733 0.56246079
0.53601021 0.29845224 0.54954501
0.59468503 0.43390086 0.64332517
0.61990242 0.35930931 0.64262913
0.61606923 0.27163571 0.25889687
0.60075996 0.22119490 0.34215295
position of ions in cartesian coordinates (Angst):
6.77376450 10.49277800 5.20302330
8.42680950 7.86717720 4.51061655
4.52548650 9.06025100 3.73694730
19.91612460 12.88818980 6.98083035
17.41593210 11.49297780 8.27317050
17.56232010 15.47327440 6.93722910
8.35039410 9.74230820 4.58084805
5.42588130 10.66978220 4.00182465
10.88794170 10.55149320 5.70904905
13.10153580 9.19475900 4.82298090
11.51863650 8.29577200 7.51977690
18.53289540 11.57033480 6.61861530
19.23184890 14.59613300 6.27512925
18.83620560 8.49172460 6.20239440
16.73295510 6.50901360 5.16395040
16.65473700 7.34948060 8.11744770
8.81738670 10.32441260 3.09914220
9.26150220 10.34202260 5.86355610
6.19346250 11.22769660 2.61913335
4.36760160 11.87474340 4.44689580
17.38550940 11.95681960 5.39506380
19.12173810 10.06955600 6.63991110
18.86199570 14.44274200 4.63111845
20.38318230 15.93072600 6.33368010
11.73518160 9.08807760 6.00319410
10.77834540 9.09546020 8.85753420
12.80364600 10.83973480 3.86203140
17.36551200 7.55279780 6.49700235
17.77131690 7.68484380 9.38380200
17.74242810 5.21844780 4.55746605
6.51273540 9.91457060 6.10223250
7.12669140 11.47899220 5.55811515
8.10321900 10.81843380 2.64031980
8.26997970 7.41311840 5.50169295
9.38812350 7.50131060 4.11188190
7.63061160 7.52043120 3.82860840
3.73186920 9.18621240 2.99161230
4.06263540 8.72725680 4.67876520
5.19015720 8.25286360 3.39561765
5.63172450 11.65389120 1.96065765
3.54320280 11.58007840 4.84774815
11.09451540 11.04314000 4.13013885
11.26932180 11.76634620 6.60873405
14.46099900 9.35985260 5.71973025
13.24895430 7.83279220 3.81603990
10.57604250 7.15692780 7.28034540
12.74009820 7.74402400 8.13775950
9.84909150 9.48976220 8.81307405
11.21018010 9.71393740 9.52031115
13.39858560 11.64608000 4.44554475
11.05814100 12.39184900 4.31948610
19.75580160 13.10655880 8.05119090
21.07659510 13.20535220 7.13832225
17.66310630 12.41046840 4.62325215
17.89217190 12.39712720 9.01320345
17.34355890 10.55850100 8.94081885
16.34306130 11.55704720 7.82016240
17.46234360 16.50395440 6.49539435
17.53318980 15.65582400 8.03374500
16.56663330 15.02413420 6.69856065
18.93955530 15.12333180 3.93820635
20.39488170 16.34735880 7.23342840
19.01165130 8.29164080 4.72706685
19.94101110 7.87358700 6.99366150
15.46821240 5.80993080 5.63942940
16.46205090 7.33403940 3.96374730
15.57455010 8.37194660 8.43691185
16.08030630 5.96904480 8.24317515
17.84055090 8.67801720 9.64987755
18.59707260 7.18618620 9.63943695
18.48207690 5.43271420 3.88345305
18.02279880 4.42389800 5.13229425
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2393
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1420056E+04 (-0.4394807E+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 = 14782.84432310
-Hartree energ DENC = -20350.78611189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.13290480
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.06784370
eigenvalues EBANDS = -1078.91769312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1420.05553137 eV
energy without entropy = 1420.12337507 energy(sigma->0) = 1420.07814593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1198764E+04 (-0.1125341E+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 = 14782.84432310
-Hartree energ DENC = -20350.78611189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.13290480
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03849003
eigenvalues EBANDS = -2277.78757534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.29198288 eV
energy without entropy = 221.25349285 energy(sigma->0) = 221.27915287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5734960E+03 (-0.5684450E+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 = 14782.84432310
-Hartree energ DENC = -20350.78611189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.13290480
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2851.25668328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.20401928 eV
energy without entropy = -352.21561509 energy(sigma->0) = -352.20788455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6787841E+02 (-0.6747013E+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 = 14782.84432310
-Hartree energ DENC = -20350.78611189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.13290480
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2919.13509238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.08242838 eV
energy without entropy = -420.09402419 energy(sigma->0) = -420.08629365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1632287E+01 (-0.1628371E+01)
number of electron 184.0000036 magnetization
augmentation part 8.1614740 magnetization
Broyden mixing:
rms(total) = 0.41171E+01 rms(broyden)= 0.41146E+01
rms(prec ) = 0.42796E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -20350.78611189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.13290480
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2920.76737918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.71471518 eV
energy without entropy = -421.72631099 energy(sigma->0) = -421.71858045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4275826E+02 (-0.1630467E+02)
number of electron 184.0000011 magnetization
augmentation part 6.0623623 magnetization
Broyden mixing:
rms(total) = 0.21415E+01 rms(broyden)= 0.21400E+01
rms(prec ) = 0.21891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
1.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -20765.93529918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.70881566
PAW double counting = 9745.78569834 -9599.91138925
entropy T*S EENTRO = 0.01160225
eigenvalues EBANDS = -2482.70190916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.95645265 eV
energy without entropy = -378.96805490 energy(sigma->0) = -378.96032006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2483554E+01 (-0.3720067E+01)
number of electron 184.0000023 magnetization
augmentation part 6.0277727 magnetization
Broyden mixing:
rms(total) = 0.11925E+01 rms(broyden)= 0.11915E+01
rms(prec ) = 0.12346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
1.2671 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -20857.45459808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.27438935
PAW double counting = 13501.17276131 -13355.55995273
entropy T*S EENTRO = 0.02533097
eigenvalues EBANDS = -2394.01685801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.47289850 eV
energy without entropy = -376.49822947 energy(sigma->0) = -376.48134216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.2083476E+01 (-0.1003792E+01)
number of electron 184.0000015 magnetization
augmentation part 5.9118091 magnetization
Broyden mixing:
rms(total) = 0.69861E+00 rms(broyden)= 0.69795E+00
rms(prec ) = 0.72380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
1.7100 1.2389 0.5956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -20932.67820175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.31462506
PAW double counting = 15484.93852882 -15339.58883265
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2320.47316659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.38942260 eV
energy without entropy = -374.40101841 energy(sigma->0) = -374.39328787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7606092E+00 (-0.3451345E+00)
number of electron 184.0000020 magnetization
augmentation part 6.0002954 magnetization
Broyden mixing:
rms(total) = 0.21647E+00 rms(broyden)= 0.21577E+00
rms(prec ) = 0.23562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
2.2364 1.0801 1.0801 0.5636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -20990.18634492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.38013195
PAW double counting = 16910.06590728 -16764.79688707
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2265.18924511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.62881337 eV
energy without entropy = -373.64040918 energy(sigma->0) = -373.63267864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1948175E+00 (-0.5526333E-01)
number of electron 184.0000019 magnetization
augmentation part 5.9645694 magnetization
Broyden mixing:
rms(total) = 0.90920E-01 rms(broyden)= 0.90794E-01
rms(prec ) = 0.10616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
2.2204 1.3379 1.0229 1.0229 0.5539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21036.08071838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.33758631
PAW double counting = 17483.34038087 -17338.16351815
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2220.96535105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.43399589 eV
energy without entropy = -373.44559170 energy(sigma->0) = -373.43786116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3558892E-01 (-0.7382402E-02)
number of electron 184.0000019 magnetization
augmentation part 5.9583311 magnetization
Broyden mixing:
rms(total) = 0.57241E-01 rms(broyden)= 0.57225E-01
rms(prec ) = 0.71425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
2.1381 2.1381 1.0933 1.0933 0.8769 0.5530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21054.74450398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.76451853
PAW double counting = 17469.85641848 -17324.63869112
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2202.73377339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.39840697 eV
energy without entropy = -373.41000278 energy(sigma->0) = -373.40227224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2276612E-01 (-0.2145030E-02)
number of electron 184.0000019 magnetization
augmentation part 5.9584796 magnetization
Broyden mixing:
rms(total) = 0.28806E-01 rms(broyden)= 0.28787E-01
rms(prec ) = 0.42500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
2.4741 2.4741 1.0789 1.0789 0.5512 0.9423 0.9423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21074.04691679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.07054112
PAW double counting = 17411.50535994 -17266.23184997
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2183.77039965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.37564085 eV
energy without entropy = -373.38723666 energy(sigma->0) = -373.37950612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.6128913E-02 (-0.1349850E-02)
number of electron 184.0000019 magnetization
augmentation part 5.9590820 magnetization
Broyden mixing:
rms(total) = 0.17730E-01 rms(broyden)= 0.17715E-01
rms(prec ) = 0.28497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
2.6632 2.6632 1.1919 1.1919 1.0673 1.0673 0.5510 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21090.78846681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34588212
PAW double counting = 17388.76813854 -17243.46804424
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2167.32464605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.36951194 eV
energy without entropy = -373.38110775 energy(sigma->0) = -373.37337721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8121835E-02 (-0.1085059E-02)
number of electron 184.0000019 magnetization
augmentation part 5.9552158 magnetization
Broyden mixing:
rms(total) = 0.13534E-01 rms(broyden)= 0.13521E-01
rms(prec ) = 0.20131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
3.0593 2.6938 1.8573 0.5507 1.0001 1.0001 1.1589 1.0150 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21104.83830528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50416848
PAW double counting = 17366.76485095 -17221.45073309
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2153.45523934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.37763377 eV
energy without entropy = -373.38922958 energy(sigma->0) = -373.38149904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1258318E-01 (-0.6134568E-03)
number of electron 184.0000019 magnetization
augmentation part 5.9557392 magnetization
Broyden mixing:
rms(total) = 0.93660E-02 rms(broyden)= 0.93540E-02
rms(prec ) = 0.12825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
4.0160 2.4260 2.4260 0.5507 1.0670 1.0670 1.1307 1.1307 0.9782 0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21116.74747547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.60473371
PAW double counting = 17357.00803466 -17211.68435965
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2141.66877471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.39021696 eV
energy without entropy = -373.40181277 energy(sigma->0) = -373.39408223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8146357E-02 (-0.3345114E-03)
number of electron 184.0000019 magnetization
augmentation part 5.9552641 magnetization
Broyden mixing:
rms(total) = 0.51965E-02 rms(broyden)= 0.51885E-02
rms(prec ) = 0.72810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6278
5.1464 2.6161 2.3839 0.5507 1.0635 1.0635 1.1133 1.1133 1.0121 1.0121
0.8311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21123.86996942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.65869112
PAW double counting = 17358.56887443 -17213.24125709
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2134.61232686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.39836331 eV
energy without entropy = -373.40995913 energy(sigma->0) = -373.40222858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6018914E-02 (-0.7829189E-04)
number of electron 184.0000019 magnetization
augmentation part 5.9558412 magnetization
Broyden mixing:
rms(total) = 0.41563E-02 rms(broyden)= 0.41533E-02
rms(prec ) = 0.53854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
5.7260 2.5798 2.5798 1.5032 1.1298 1.1298 0.5506 1.1112 1.1112 1.1053
0.9326 0.7852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21127.12929568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.66692350
PAW double counting = 17358.27691670 -17212.94592048
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2131.37063078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.40438223 eV
energy without entropy = -373.41597804 energy(sigma->0) = -373.40824750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7149178E-02 (-0.4542241E-04)
number of electron 184.0000019 magnetization
augmentation part 5.9556178 magnetization
Broyden mixing:
rms(total) = 0.24999E-02 rms(broyden)= 0.24990E-02
rms(prec ) = 0.33829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7419
6.4746 3.0329 2.3467 1.9985 0.5507 1.0930 1.0930 1.1462 1.1462 1.0101
1.0101 0.8238 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21128.79526270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.66780514
PAW double counting = 17364.29718372 -17218.96576963
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2129.71311244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41153141 eV
energy without entropy = -373.42312722 energy(sigma->0) = -373.41539668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5390037E-02 (-0.2816371E-04)
number of electron 184.0000019 magnetization
augmentation part 5.9552467 magnetization
Broyden mixing:
rms(total) = 0.15373E-02 rms(broyden)= 0.15359E-02
rms(prec ) = 0.20691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7841
7.0544 3.2760 2.3437 2.3437 1.1136 1.1136 0.5507 1.2259 1.2259 1.0648
1.0648 0.8996 0.8996 0.8007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21129.74457642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.65935202
PAW double counting = 17366.79333749 -17221.46177000
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.76088904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41692144 eV
energy without entropy = -373.42851725 energy(sigma->0) = -373.42078671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2594180E-02 (-0.1284749E-04)
number of electron 184.0000019 magnetization
augmentation part 5.9551649 magnetization
Broyden mixing:
rms(total) = 0.10473E-02 rms(broyden)= 0.10465E-02
rms(prec ) = 0.14059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
7.5083 3.8371 2.3614 2.3614 1.1168 1.1168 0.5507 1.2504 1.2504 1.0677
1.0677 1.0659 1.0659 0.9153 0.8062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21130.15688516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.65591863
PAW double counting = 17367.41644764 -17222.08474476
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.34787649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41951562 eV
energy without entropy = -373.43111143 energy(sigma->0) = -373.42338089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1812140E-02 (-0.8079971E-05)
number of electron 184.0000019 magnetization
augmentation part 5.9551887 magnetization
Broyden mixing:
rms(total) = 0.68517E-03 rms(broyden)= 0.68499E-03
rms(prec ) = 0.89711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8883
7.9298 4.2876 2.5649 2.5649 1.8889 1.1373 1.1373 0.5507 1.0666 1.0666
1.1565 1.1565 1.0951 0.9337 0.8383 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21130.32026990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.65101070
PAW double counting = 17367.55068165 -17222.21924731
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.18112741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.42132776 eV
energy without entropy = -373.43292357 energy(sigma->0) = -373.42519303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1057075E-02 (-0.5860392E-05)
number of electron 184.0000019 magnetization
augmentation part 5.9552702 magnetization
Broyden mixing:
rms(total) = 0.54644E-03 rms(broyden)= 0.54616E-03
rms(prec ) = 0.64510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8972
8.1457 4.8989 2.6089 2.6089 2.0045 1.0971 1.0971 0.5507 1.0962 1.0962
1.1502 1.1502 1.0709 1.0709 0.8995 0.8995 0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21130.41177075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64977538
PAW double counting = 17366.18709786 -17220.85546773
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.08964410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.42238484 eV
energy without entropy = -373.43398065 energy(sigma->0) = -373.42625011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2408632E-03 (-0.5581090E-06)
number of electron 184.0000019 magnetization
augmentation part 5.9552533 magnetization
Broyden mixing:
rms(total) = 0.30173E-03 rms(broyden)= 0.30150E-03
rms(prec ) = 0.38751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9212
8.3399 5.1574 2.9652 2.4852 1.9941 1.1633 1.1633 0.5507 1.2722 1.2722
1.3335 1.1222 1.1222 1.0003 1.0003 0.8117 0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21130.43750325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64953944
PAW double counting = 17366.28615133 -17220.95471206
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.06372567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.42262570 eV
energy without entropy = -373.43422151 energy(sigma->0) = -373.42649097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2280011E-03 (-0.1457623E-05)
number of electron 184.0000019 magnetization
augmentation part 5.9552012 magnetization
Broyden mixing:
rms(total) = 0.49532E-03 rms(broyden)= 0.49500E-03
rms(prec ) = 0.53069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9017
8.4047 5.4873 2.9988 2.4458 2.0891 1.6571 1.0889 1.0889 1.1436 1.1436
0.5507 1.0579 1.0579 1.2408 1.2011 0.9444 0.9444 0.8072 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21130.46972627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.65002144
PAW double counting = 17366.20340536 -17220.87194686
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.03223188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.42285370 eV
energy without entropy = -373.43444951 energy(sigma->0) = -373.42671897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6074274E-04 (-0.2432278E-06)
number of electron 184.0000019 magnetization
augmentation part 5.9551942 magnetization
Broyden mixing:
rms(total) = 0.24060E-03 rms(broyden)= 0.24051E-03
rms(prec ) = 0.27113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8991
8.4519 5.6687 3.1096 2.4611 2.0520 2.0520 1.1712 1.1712 1.1684 1.1684
0.5507 1.1842 1.1842 1.0728 1.0728 0.9680 0.9680 0.8051 0.8504 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21130.47612255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64993737
PAW double counting = 17366.29378241 -17220.96234133
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.02579486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.42291444 eV
energy without entropy = -373.43451026 energy(sigma->0) = -373.42677972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4905355E-04 (-0.4478955E-06)
number of electron 184.0000019 magnetization
augmentation part 5.9552092 magnetization
Broyden mixing:
rms(total) = 0.22218E-03 rms(broyden)= 0.22186E-03
rms(prec ) = 0.24217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9211
8.5812 5.9718 3.4276 2.4552 2.4552 1.9403 1.1120 1.1120 1.1954 1.1954
1.3171 1.3171 0.5507 1.0747 1.0747 1.0480 1.0480 0.9157 0.9157 0.8175
0.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21130.47926883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64977068
PAW double counting = 17366.23466542 -17220.90318181
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.02257345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.42296350 eV
energy without entropy = -373.43455931 energy(sigma->0) = -373.42682877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4112934E-04 (-0.1440797E-06)
number of electron 184.0000019 magnetization
augmentation part 5.9552105 magnetization
Broyden mixing:
rms(total) = 0.11940E-03 rms(broyden)= 0.11937E-03
rms(prec ) = 0.13305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
8.6569 6.3838 3.8570 2.5792 2.5011 1.6929 1.1100 1.1100 1.5353 1.1714
1.1714 1.3996 0.5507 1.0818 1.0818 1.1077 1.1077 0.9309 0.9309 0.7955
0.8285 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21130.48562429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64970052
PAW double counting = 17366.21689621 -17220.88541500
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.01618658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.42300463 eV
energy without entropy = -373.43460044 energy(sigma->0) = -373.42686990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1671480E-04 (-0.8979756E-07)
number of electron 184.0000019 magnetization
augmentation part 5.9552055 magnetization
Broyden mixing:
rms(total) = 0.66513E-04 rms(broyden)= 0.66432E-04
rms(prec ) = 0.77012E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9231
8.6791 6.5912 4.0986 2.6871 2.4297 2.0568 1.1151 1.1151 1.1871 1.1871
1.3936 1.3936 1.1342 1.1342 0.5507 1.0666 1.0666 0.9680 0.9680 0.9191
0.8091 0.8398 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21130.48888609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64969969
PAW double counting = 17366.23292682 -17220.90144088
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.01294538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.42302134 eV
energy without entropy = -373.43461715 energy(sigma->0) = -373.42688661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9436011E-05 (-0.3344013E-07)
number of electron 184.0000019 magnetization
augmentation part 5.9552055 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14782.84432310
-Hartree energ DENC = -21130.49102218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64967909
PAW double counting = 17366.24421632 -17220.91271326
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.01081525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.42303078 eV
energy without entropy = -373.43462659 energy(sigma->0) = -373.42689605
--------------------------------------------------------------------------------------------------------
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 -57.6022 2 -57.7761 3 -58.0733 4 -58.4572 5 -57.9103
6 -57.6748 7 -93.4561 8 -93.5068 9 -94.2617 10 -93.5127
11 -93.0537 12 -93.9958 13 -93.9028 14 -93.4005 15 -93.0410
16 -92.9951 17 -79.8447 18 -80.3717 19 -80.5799 20 -80.2954
21 -80.1915 22 -80.2374 23 -80.0120 24 -79.8838 25 -72.6226
26 -72.4870 27 -71.9245 28 -72.1449 29 -72.3790 30 -72.3279
31 -41.9040 32 -41.7116 33 -43.8097 34 -41.4737 35 -41.4454
36 -41.5679 37 -41.9111 38 -41.9413 39 -41.8863 40 -44.9531
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66 -39.9452 67 -39.6709 68 -40.0215 69 -42.9602 70 -43.2911
71 -42.9391 72 -42.9927
E-fermi : -4.2191 XC(G=0): -1.0480 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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129 1.0479 -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
10.183 13.541 0.001 0.003 0.000 -0.002 -0.009 -0.001
13.541 18.006 0.001 0.004 0.000 -0.002 -0.012 -0.001
0.001 0.001 -4.316 0.002 -0.003 8.443 -0.003 0.005
0.003 0.004 0.002 -4.314 0.000 -0.003 8.441 -0.001
0.000 0.000 -0.003 0.000 -4.309 0.005 -0.001 8.431
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-0.001 -0.001 0.005 -0.001 8.431 -0.010 0.002 -18.629
total augmentation occupancy for first ion, spin component: 1
7.541 -3.239 0.067 0.158 0.029 0.009 0.026 0.006
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0.067 -0.046 1.595 -0.011 -0.006 0.139 -0.005 0.006
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0.006 -0.004 0.006 0.003 0.130 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 4144.84969 4385.51731 6252.46491 372.71459 -617.02369 1144.79573
Hartree 6170.81955 6562.31443 8397.36297 370.83117 -500.04903 1061.77822
E(xc) -717.35088 -717.74882 -717.09077 0.19626 -0.42576 0.01433
Local -12305.15990-12950.94703-16600.54422 -745.34239 1087.08837 -2199.14656
n-local -60.25643 -54.66544 -61.38329 -1.52413 0.19723 2.97071
augment 10.53727 10.55822 8.61767 0.02312 1.88167 -0.63436
Kinetic 2721.34115 2720.22245 2680.45411 -7.80320 25.89333 -13.29581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.4567996 -31.9861315 -27.3558812 -10.9045731 -2.4378766 -3.5177485
in kB -3.9977528 -5.6941616 -4.8698859 -1.9412289 -0.4339901 -0.6262285
external PRESSURE = -4.8539334 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)
-----------------------------------------------------------------------------------
6.77376 10.49278 5.20302 0.139421 -0.060911 0.110762
8.42681 7.86718 4.51062 -0.020032 0.195897 0.017955
4.52549 9.06025 3.73695 -0.099543 0.005045 -0.038127
19.91612 12.88819 6.98083 0.634679 2.845827 0.279434
17.41593 11.49298 8.27317 0.254116 1.404814 0.363769
17.56232 15.47327 6.93723 0.030305 0.084234 0.270346
8.35039 9.74231 4.58085 -0.414743 -0.290785 0.115419
5.42588 10.66978 4.00182 -0.250398 0.180925 -0.048782
10.88794 10.55149 5.70905 0.877521 2.596282 1.285311
13.10154 9.19476 4.82298 1.811285 0.898849 -0.930949
11.51864 8.29577 7.51978 -0.701885 -1.275580 0.980892
18.53290 11.57033 6.61862 -1.351001 0.534086 1.747907
19.23185 14.59613 6.27513 -0.670510 2.240588 -0.811543
18.83621 8.49172 6.20239 0.346007 -1.002936 0.162759
16.73296 6.50901 5.16395 0.179977 -0.187231 0.262617
16.65474 7.34948 8.11745 -0.015703 0.459169 -0.052559
8.81739 10.32441 3.09914 -0.022864 -0.116026 0.370059
9.26150 10.34202 5.86356 1.184978 -0.252023 -0.813776
6.19346 11.22770 2.61913 0.031558 -0.146521 0.163601
4.36760 11.87474 4.44690 0.067070 0.045107 -0.263416
17.38551 11.95682 5.39506 0.901012 -1.429671 2.877791
19.12174 10.06956 6.63991 -0.010839 -1.153091 -1.173020
18.86200 14.44274 4.63112 0.481211 -0.614050 0.264801
20.38318 15.93073 6.33368 -0.820157 -1.316994 0.904285
11.73518 9.08808 6.00319 0.843817 0.572152 -1.300894
10.77835 9.09546 8.85753 -0.420036 0.486227 -0.148445
12.80365 10.83973 3.86203 1.040101 -2.018146 2.893835
17.36551 7.55280 6.49700 -0.421631 -0.085886 -0.032492
17.77132 7.68484 9.38380 -0.609551 0.998946 0.037616
17.74243 5.21845 4.55747 0.079262 0.306886 0.074003
6.51274 9.91457 6.10223 -0.214009 0.006172 -0.001426
7.12669 11.47899 5.55812 -0.211166 -0.036414 -0.078317
8.10322 10.81843 2.64032 0.047212 0.070889 0.040824
8.26998 7.41312 5.50169 -0.003890 0.004133 -0.065212
9.38812 7.50131 4.11188 -0.087186 0.090376 0.041580
7.63061 7.52043 3.82861 0.084051 -0.051665 0.066140
3.73187 9.18621 2.99161 -0.155449 -0.096675 -0.109528
4.06264 8.72726 4.67877 -0.041346 -0.021050 0.001167
5.19016 8.25286 3.39562 0.023118 0.052440 -0.019548
5.63172 11.65389 1.96066 -0.128391 0.158946 -0.248371
3.54320 11.58008 4.84775 -0.360758 -0.007074 0.148320
11.09452 11.04314 4.13014 1.495771 2.560649 -0.566112
11.26932 11.76635 6.60873 -0.178927 -1.072084 -0.528985
14.46100 9.35985 5.71973 -1.333938 -0.449276 -0.932986
13.24895 7.83279 3.81604 -0.415244 1.792005 1.363729
10.57604 7.15693 7.28035 0.035354 0.032627 -0.127348
12.74010 7.74402 8.13776 0.484035 0.085471 -0.283423
9.84909 9.48976 8.81307 -0.705328 -0.281459 -0.477817
11.21018 9.71394 9.52031 1.085624 0.165348 0.294710
13.39859 11.64608 4.44554 -1.977805 -2.204308 -1.152454
11.05814 12.39185 4.31949 -1.530319 -1.626388 0.229326
19.75580 13.10656 8.05119 -0.745168 -0.277080 0.366432
21.07660 13.20535 7.13832 -1.900536 -1.665005 -1.547567
17.66311 12.41047 4.62325 0.768018 1.130231 -1.622139
17.89217 12.39713 9.01320 -2.085239 -2.043656 -1.835297
17.34356 10.55850 8.94082 0.676576 0.999070 -1.132878
16.34306 11.55705 7.82016 1.351910 0.782919 1.242945
17.46234 16.50395 6.49539 0.558837 -0.634455 0.028007
17.53319 15.65582 8.03375 0.166952 -0.191600 -0.176559
16.56663 15.02413 6.69856 0.730561 -0.349230 -0.003183
18.93956 15.12333 3.93821 0.123720 -0.029484 0.597419
20.39488 16.34736 7.23343 0.022879 -0.280116 -0.795955
19.01165 8.29164 4.72707 0.093969 0.230100 0.047726
19.94101 7.87359 6.99366 -0.011583 -0.165271 -0.156553
15.46821 5.80993 5.63943 0.433174 0.391129 0.073433
16.46205 7.33404 3.96375 0.006549 0.155239 -0.030843
15.57455 8.37195 8.43691 0.242391 -0.301253 -0.343578
16.08031 5.96904 8.24318 0.171479 0.114650 -0.115093
17.84055 8.67802 9.64988 0.036462 -0.574703 0.017596
18.59707 7.18619 9.63944 0.647591 -0.485600 0.050036
18.48208 5.43271 3.88345 -0.169848 0.016730 0.153170
18.02280 4.42390 5.13229 -0.103529 0.099537 0.019451
-----------------------------------------------------------------------------------
total drift: 0.020089 0.019058 0.002949
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -373.4230307786 eV
energy without entropy= -373.4346265894 energy(sigma->0) = -373.42689605
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.675 1.519 0.014 2.208
2 0.670 1.499 0.017 2.186
3 0.672 1.510 0.017 2.199
4 0.665 1.393 0.012 2.070
5 0.656 1.372 0.013 2.041
6 0.667 1.445 0.016 2.128
7 0.675 0.962 0.321 1.958
8 0.676 0.980 0.329 1.986
9 0.668 0.898 0.279 1.844
10 0.671 0.830 0.156 1.658
11 0.678 0.991 0.245 1.914
12 0.654 0.888 0.303 1.845
13 0.665 0.849 0.247 1.761
14 0.670 0.940 0.258 1.869
15 0.676 0.948 0.214 1.839
16 0.677 0.962 0.228 1.866
17 1.244 2.945 0.010 4.199
18 1.256 2.927 0.007 4.191
19 1.242 2.955 0.010 4.207
20 1.246 2.947 0.011 4.204
21 1.248 2.935 0.011 4.193
22 1.245 2.967 0.006 4.217
23 1.234 2.952 0.009 4.194
24 1.253 2.885 0.010 4.148
25 0.982 2.183 0.007 3.172
26 0.970 2.236 0.015 3.221
27 1.045 1.888 0.008 2.941
28 0.974 2.152 0.006 3.132
29 0.961 2.244 0.014 3.218
30 0.964 2.219 0.014 3.197
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.161 0.002 0.000 0.163
35 0.160 0.002 0.000 0.162
36 0.161 0.002 0.000 0.163
37 0.162 0.002 0.000 0.165
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.157 0.006 0.000 0.164
42 0.114 0.001 0.000 0.115
43 0.143 0.001 0.000 0.143
44 0.136 0.000 0.000 0.136
45 0.129 0.000 0.000 0.130
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.164 0.004 0.000 0.168
49 0.165 0.004 0.000 0.169
50 0.134 0.002 0.000 0.136
51 0.110 0.000 0.000 0.110
52 0.160 0.002 0.000 0.162
53 0.136 0.002 0.000 0.138
54 0.163 0.007 0.001 0.170
55 0.136 0.001 0.000 0.137
56 0.153 0.002 0.000 0.155
57 0.149 0.002 0.000 0.151
58 0.157 0.002 0.000 0.159
59 0.161 0.002 0.000 0.163
60 0.158 0.002 0.000 0.160
61 0.151 0.006 0.000 0.157
62 0.150 0.005 0.000 0.156
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.147 0.001 0.000 0.148
66 0.152 0.001 0.000 0.152
67 0.148 0.001 0.000 0.149
68 0.150 0.001 0.000 0.151
69 0.158 0.004 0.000 0.162
70 0.166 0.004 0.000 0.170
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 32.94 54.52 2.81 90.28
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 686.692
User time (sec): 619.028
System time (sec): 67.664
Elapsed time (sec): 688.383
Maximum memory used (kb): 1292456.
Average memory used (kb): N/A
Minor page faults: 364028
Major page faults: 0
Voluntary context switches: 12240