iterations/neb0_image09_iter37_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 05:51:17
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 0.344- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.278 0.395 0.295- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.148 0.454 0.245- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.645 0.469- 53 1.10 52 1.12 12 1.77 13 1.87
5 0.560 0.588 0.513- 55 1.14 57 1.17 56 1.26 12 1.88
6 0.584 0.777 0.468- 59 1.10 60 1.10 58 1.11 13 1.90
7 0.279 0.488 0.302- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.179 0.533 0.263- 20 1.66 19 1.68 1 1.85 3 1.87
9 0.369 0.537 0.376- 42 1.48 43 1.51 18 1.64 25 1.75
10 0.448 0.464 0.352- 45 1.47 44 1.56 25 1.71 27 2.00
11 0.384 0.418 0.504- 46 1.50 47 1.51 26 1.72 25 1.75
12 0.609 0.582 0.434- 22 1.64 21 1.69 4 1.77 5 1.88
13 0.634 0.730 0.423- 24 1.66 23 1.68 4 1.87 6 1.90
14 0.626 0.423 0.418- 64 1.49 63 1.51 22 1.64 28 1.74
15 0.560 0.323 0.347- 65 1.49 66 1.50 30 1.73 28 1.75
16 0.556 0.368 0.544- 67 1.49 68 1.50 29 1.71 28 1.77
17 0.292 0.520 0.204- 33 0.98 7 1.65
18 0.317 0.511 0.375- 9 1.64 7 1.65
19 0.204 0.560 0.169- 40 0.97 8 1.68
20 0.144 0.594 0.290- 41 0.97 8 1.66
21 0.589 0.588 0.328- 54 0.99 12 1.69
22 0.620 0.502 0.444- 14 1.64 12 1.64
23 0.628 0.717 0.313- 61 0.97 13 1.68
24 0.681 0.774 0.437- 62 0.97 13 1.66
25 0.401 0.469 0.415- 10 1.71 11 1.75 9 1.75
26 0.356 0.457 0.590- 48 1.02 49 1.02 11 1.72
27 0.445 0.562 0.326- 51 1.10 50 1.24 10 2.00
28 0.580 0.372 0.436- 14 1.74 15 1.75 16 1.77
29 0.592 0.387 0.628- 69 1.02 70 1.02 16 1.71
30 0.595 0.260 0.309- 71 1.02 72 1.02 15 1.73
31 0.215 0.496 0.402- 1 1.10
32 0.234 0.576 0.368- 1 1.11
33 0.267 0.541 0.173- 17 0.98
34 0.273 0.371 0.361- 2 1.10
35 0.310 0.375 0.269- 2 1.10
36 0.251 0.378 0.251- 2 1.10
37 0.121 0.460 0.195- 3 1.10
38 0.132 0.436 0.307- 3 1.10
39 0.170 0.414 0.222- 3 1.10
40 0.185 0.583 0.126- 19 0.97
41 0.116 0.581 0.317- 20 0.97
42 0.385 0.556 0.286- 9 1.48
43 0.371 0.596 0.439- 9 1.51
44 0.483 0.435 0.419- 10 1.56
45 0.458 0.434 0.265- 10 1.47
46 0.353 0.367 0.465- 11 1.50
47 0.425 0.385 0.542- 11 1.51
48 0.325 0.474 0.578- 26 1.02
49 0.372 0.488 0.633- 26 1.02
50 0.487 0.564 0.320- 27 1.24
51 0.429 0.586 0.383- 27 1.10
52 0.634 0.643 0.539- 4 1.12
53 0.682 0.631 0.460- 4 1.10
54 0.601 0.625 0.292- 21 0.99
55 0.558 0.590 0.588- 5 1.14
56 0.561 0.528 0.490- 5 1.26
57 0.533 0.621 0.476- 5 1.17
58 0.584 0.828 0.439- 6 1.11
59 0.586 0.783 0.541- 6 1.10
60 0.552 0.754 0.453- 6 1.10
61 0.635 0.754 0.274- 23 0.97
62 0.680 0.806 0.485- 24 0.97
63 0.636 0.419 0.319- 14 1.51
64 0.665 0.403 0.473- 14 1.49
65 0.518 0.291 0.380- 15 1.49
66 0.552 0.366 0.268- 15 1.50
67 0.519 0.418 0.556- 16 1.49
68 0.538 0.299 0.554- 16 1.50
69 0.597 0.436 0.645- 29 1.02
70 0.619 0.358 0.644- 29 1.02
71 0.619 0.271 0.265- 30 1.02
72 0.604 0.222 0.350- 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)
0.225804690 0.524960120 0.343552590
0.278165580 0.394610600 0.295386020
0.147953470 0.453616450 0.245059230
0.646652340 0.644826940 0.468968560
0.560159920 0.588321280 0.512648130
0.584466340 0.777266760 0.468396270
0.279250550 0.487795680 0.301630880
0.179394780 0.533374940 0.262837550
0.369229460 0.536813900 0.376305250
0.448031260 0.463805570 0.352335450
0.384071950 0.418058040 0.504170180
0.608616280 0.582381480 0.433796390
0.634217800 0.729726230 0.422594760
0.625884090 0.423413820 0.417567740
0.560291160 0.322702660 0.347345670
0.555736800 0.368231830 0.543706670
0.292358290 0.519906230 0.203501560
0.317324080 0.510525840 0.374853290
0.203965910 0.560172020 0.169060110
0.143957670 0.593998460 0.290429030
0.588598970 0.588370660 0.328485700
0.619757450 0.502249970 0.444171680
0.628050840 0.716923200 0.312864150
0.680542430 0.774068420 0.436987200
0.400665640 0.469077530 0.415438890
0.356161140 0.457192430 0.590016490
0.445232120 0.561604010 0.325520940
0.579610790 0.372399980 0.435641540
0.591576880 0.387025390 0.628455150
0.594918220 0.260123340 0.308905020
0.214576010 0.496270370 0.402190620
0.234184330 0.575646560 0.367707470
0.267127430 0.541112700 0.173104910
0.272938840 0.371468120 0.361038990
0.309848290 0.375441260 0.268693320
0.251412270 0.377674770 0.250638800
0.121407840 0.459947770 0.195070060
0.132378340 0.436131680 0.307374420
0.170235540 0.413597250 0.221623730
0.185213470 0.582542820 0.125558390
0.115646540 0.581374460 0.316584140
0.384768230 0.556021810 0.286213140
0.371022160 0.595723610 0.439318780
0.483093380 0.434741690 0.418544590
0.458228590 0.434121130 0.264731560
0.352867640 0.366957170 0.465209540
0.425257410 0.385348240 0.541696850
0.324745090 0.474459250 0.577968800
0.372425510 0.488472810 0.632809220
0.486520510 0.564151780 0.319621810
0.429017410 0.585631960 0.382894540
0.633949980 0.643019030 0.539106220
0.681732160 0.630509650 0.460468990
0.601004470 0.625334660 0.292147620
0.557883970 0.590300340 0.588486610
0.561413420 0.527721250 0.489545480
0.533061380 0.620779760 0.476305460
0.583567330 0.827906760 0.438846200
0.586314970 0.783486530 0.541309570
0.552083130 0.753846330 0.453205380
0.635143050 0.754215880 0.273814930
0.680003620 0.806489290 0.485144670
0.636472020 0.418708680 0.319486530
0.664982910 0.402876590 0.472517560
0.518351080 0.290801280 0.379809060
0.551786310 0.366112590 0.267923140
0.519490880 0.418292730 0.555741820
0.537737990 0.298891180 0.553833650
0.596716760 0.435781800 0.644558280
0.618626480 0.358410070 0.643877200
0.619479340 0.271335430 0.264788820
0.604314840 0.222102200 0.349665100
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)
0.22580469 0.52496012 0.34355259
0.27816558 0.39461060 0.29538602
0.14795347 0.45361645 0.24505923
0.64665234 0.64482694 0.46896856
0.56015992 0.58832128 0.51264813
0.58446634 0.77726676 0.46839627
0.27925055 0.48779568 0.30163088
0.17939478 0.53337494 0.26283755
0.36922946 0.53681390 0.37630525
0.44803126 0.46380557 0.35233545
0.38407195 0.41805804 0.50417018
0.60861628 0.58238148 0.43379639
0.63421780 0.72972623 0.42259476
0.62588409 0.42341382 0.41756774
0.56029116 0.32270266 0.34734567
0.55573680 0.36823183 0.54370667
0.29235829 0.51990623 0.20350156
0.31732408 0.51052584 0.37485329
0.20396591 0.56017202 0.16906011
0.14395767 0.59399846 0.29042903
0.58859897 0.58837066 0.32848570
0.61975745 0.50224997 0.44417168
0.62805084 0.71692320 0.31286415
0.68054243 0.77406842 0.43698720
0.40066564 0.46907753 0.41543889
0.35616114 0.45719243 0.59001649
0.44523212 0.56160401 0.32552094
0.57961079 0.37239998 0.43564154
0.59157688 0.38702539 0.62845515
0.59491822 0.26012334 0.30890502
0.21457601 0.49627037 0.40219062
0.23418433 0.57564656 0.36770747
0.26712743 0.54111270 0.17310491
0.27293884 0.37146812 0.36103899
0.30984829 0.37544126 0.26869332
0.25141227 0.37767477 0.25063880
0.12140784 0.45994777 0.19507006
0.13237834 0.43613168 0.30737442
0.17023554 0.41359725 0.22162373
0.18521347 0.58254282 0.12555839
0.11564654 0.58137446 0.31658414
0.38476823 0.55602181 0.28621314
0.37102216 0.59572361 0.43931878
0.48309338 0.43474169 0.41854459
0.45822859 0.43412113 0.26473156
0.35286764 0.36695717 0.46520954
0.42525741 0.38534824 0.54169685
0.32474509 0.47445925 0.57796880
0.37242551 0.48847281 0.63280922
0.48652051 0.56415178 0.31962181
0.42901741 0.58563196 0.38289454
0.63394998 0.64301903 0.53910622
0.68173216 0.63050965 0.46046899
0.60100447 0.62533466 0.29214762
0.55788397 0.59030034 0.58848661
0.56141342 0.52772125 0.48954548
0.53306138 0.62077976 0.47630546
0.58356733 0.82790676 0.43884620
0.58631497 0.78348653 0.54130957
0.55208313 0.75384633 0.45320538
0.63514305 0.75421588 0.27381493
0.68000362 0.80648929 0.48514467
0.63647202 0.41870868 0.31948653
0.66498291 0.40287659 0.47251756
0.51835108 0.29080128 0.37980906
0.55178631 0.36611259 0.26792314
0.51949088 0.41829273 0.55574182
0.53773799 0.29889118 0.55383365
0.59671676 0.43578180 0.64455828
0.61862648 0.35841007 0.64387720
0.61947934 0.27133543 0.26478882
0.60431484 0.22210220 0.34966510
position of ions in cartesian coordinates (Angst):
6.77414070 10.49920240 5.15328885
8.34496740 7.89221200 4.43079030
4.43860410 9.07232900 3.67588845
19.39957020 12.89653880 7.03452840
16.80479760 11.76642560 7.68972195
17.53399020 15.54533520 7.02594405
8.37751650 9.75591360 4.52446320
5.38184340 10.66749880 3.94256325
11.07688380 10.73627800 5.64457875
13.44093780 9.27611140 5.28503175
11.52215850 8.36116080 7.56255270
18.25848840 11.64762960 6.50694585
19.02653400 14.59452460 6.33892140
18.77652270 8.46827640 6.26351610
16.80873480 6.45405320 5.21018505
16.67210400 7.36463660 8.15560005
8.77074870 10.39812460 3.05252340
9.51972240 10.21051680 5.62279935
6.11897730 11.20344040 2.53590165
4.31873010 11.87996920 4.35643545
17.65796910 11.76741320 4.92728550
18.59272350 10.04499940 6.66257520
18.84152520 14.33846400 4.69296225
20.41627290 15.48136840 6.55480800
12.01996920 9.38155060 6.23158335
10.68483420 9.14384860 8.85024735
13.35696360 11.23208020 4.88281410
17.38832370 7.44799960 6.53462310
17.74730640 7.74050780 9.42682725
17.84754660 5.20246680 4.63357530
6.43728030 9.92540740 6.03285930
7.02552990 11.51293120 5.51561205
8.01382290 10.82225400 2.59657365
8.18816520 7.42936240 5.41558485
9.29544870 7.50882520 4.03039980
7.54236810 7.55349540 3.75958200
3.64223520 9.19895540 2.92605090
3.97135020 8.72263360 4.61061630
5.10706620 8.27194500 3.32435595
5.55640410 11.65085640 1.88337585
3.46939620 11.62748920 4.74876210
11.54304690 11.12043620 4.29319710
11.13066480 11.91447220 6.58978170
14.49280140 8.69483380 6.27816885
13.74685770 8.68242260 3.97097340
10.58602920 7.33914340 6.97814310
12.75772230 7.70696480 8.12545275
9.74235270 9.48918500 8.66953200
11.17276530 9.76945620 9.49213830
14.59561530 11.28303560 4.79432715
12.87052230 11.71263920 5.74341810
19.01849940 12.86038060 8.08659330
20.45196480 12.61019300 6.90703485
18.03013410 12.50669320 4.38221430
16.73651910 11.80600680 8.82729915
16.84240260 10.55442500 7.34318220
15.99184140 12.41559520 7.14458190
17.50701990 16.55813520 6.58269300
17.58944910 15.66973060 8.11964355
16.56249390 15.07692660 6.79808070
19.05429150 15.08431760 4.10722395
20.40010860 16.12978580 7.27717005
19.09416060 8.37417360 4.79229795
19.94948730 8.05753180 7.08776340
15.55053240 5.81602560 5.69713590
16.55358930 7.32225180 4.01884710
15.58472640 8.36585460 8.33612730
16.13213970 5.97782360 8.30750475
17.90150280 8.71563600 9.66837420
18.55879440 7.16820140 9.65815800
18.58438020 5.42670860 3.97183230
18.12944520 4.44204400 5.24497650
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2383
Maximum index for augmentation-charges 1426 (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) : 0.1439031E+04 (-0.4417620E+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 = 15408.00964546
-Hartree energ DENC = -20940.35187836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80884783
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00010086
eigenvalues EBANDS = -1098.28504998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1439.03141626 eV
energy without entropy = 1439.03151713 energy(sigma->0) = 1439.03144988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1206319E+04 (-0.1131262E+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 = 15408.00964546
-Hartree energ DENC = -20940.35187836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80884783
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02349697
eigenvalues EBANDS = -2304.62778376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.71228031 eV
energy without entropy = 232.68878335 energy(sigma->0) = 232.70444799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5932638E+03 (-0.5888881E+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 = 15408.00964546
-Hartree energ DENC = -20940.35187836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80884783
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01161394
eigenvalues EBANDS = -2897.87969662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.55151557 eV
energy without entropy = -360.56312951 energy(sigma->0) = -360.55538689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6651614E+02 (-0.6621692E+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 = 15408.00964546
-Hartree energ DENC = -20940.35187836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80884783
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2964.39581711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.06765419 eV
energy without entropy = -427.07925001 energy(sigma->0) = -427.07151947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1475137E+01 (-0.1471571E+01)
number of electron 183.9999941 magnetization
augmentation part 8.1949637 magnetization
Broyden mixing:
rms(total) = 0.42144E+01 rms(broyden)= 0.42119E+01
rms(prec ) = 0.43731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -20940.35187836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80884783
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2965.87095392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.54279100 eV
energy without entropy = -428.55438681 energy(sigma->0) = -428.54665627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4454494E+02 (-0.1474256E+02)
number of electron 183.9999951 magnetization
augmentation part 6.2723839 magnetization
Broyden mixing:
rms(total) = 0.20539E+01 rms(broyden)= 0.20531E+01
rms(prec ) = 0.20910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
1.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21363.49800840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.56026771
PAW double counting = 10052.29788494 -9906.68212210
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -2517.93882082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99785040 eV
energy without entropy = -384.00944761 energy(sigma->0) = -384.00171613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3301796E+01 (-0.1146552E+01)
number of electron 183.9999952 magnetization
augmentation part 6.0162894 magnetization
Broyden mixing:
rms(total) = 0.10242E+01 rms(broyden)= 0.10240E+01
rms(prec ) = 0.10494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21498.70535813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.15916551
PAW double counting = 14766.60720529 -14621.61463310
entropy T*S EENTRO = 0.01234080
eigenvalues EBANDS = -2386.40612602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.69605461 eV
energy without entropy = -380.70839541 energy(sigma->0) = -380.70016821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1436601E+01 (-0.1808414E+00)
number of electron 183.9999951 magnetization
augmentation part 6.0970725 magnetization
Broyden mixing:
rms(total) = 0.41034E+00 rms(broyden)= 0.41030E+00
rms(prec ) = 0.42900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
2.3117 1.0817 1.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21576.10079207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.20938730
PAW double counting = 17012.68361715 -16867.90652330
entropy T*S EENTRO = 0.01160972
eigenvalues EBANDS = -2311.40810384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.25945399 eV
energy without entropy = -379.27106371 energy(sigma->0) = -379.26332390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5509000E+00 (-0.5605222E-01)
number of electron 183.9999952 magnetization
augmentation part 6.0657002 magnetization
Broyden mixing:
rms(total) = 0.87003E-01 rms(broyden)= 0.86949E-01
rms(prec ) = 0.10784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
2.2859 1.0382 1.0382 1.3095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21661.24318747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.30207377
PAW double counting = 18656.63012682 -18512.12143369
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2229.53908033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.70855400 eV
energy without entropy = -378.72014984 energy(sigma->0) = -378.71241928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5425404E-01 (-0.8659535E-02)
number of electron 183.9999952 magnetization
augmentation part 6.0582067 magnetization
Broyden mixing:
rms(total) = 0.61565E-01 rms(broyden)= 0.61551E-01
rms(prec ) = 0.79093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
0.9050 1.1225 1.1225 2.1597 1.7905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21683.29900620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.75919363
PAW double counting = 18671.91820233 -18527.34687936
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -2207.94875734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65429996 eV
energy without entropy = -378.66589590 energy(sigma->0) = -378.65816527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3520047E-01 (-0.2071431E-02)
number of electron 183.9999952 magnetization
augmentation part 6.0587078 magnetization
Broyden mixing:
rms(total) = 0.32658E-01 rms(broyden)= 0.32651E-01
rms(prec ) = 0.49705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.3827 2.3827 1.0156 1.0156 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21704.74641745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.09645991
PAW double counting = 18660.71818806 -18516.07016132
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -2186.88011570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.61909949 eV
energy without entropy = -378.63069545 energy(sigma->0) = -378.62296481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1839727E-01 (-0.1571893E-02)
number of electron 183.9999952 magnetization
augmentation part 6.0550949 magnetization
Broyden mixing:
rms(total) = 0.18157E-01 rms(broyden)= 0.18153E-01
rms(prec ) = 0.31533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
3.0768 2.4806 0.9648 1.1356 1.1356 1.0644 1.0644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21727.35468641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47238617
PAW double counting = 18655.53994890 -18510.85143336
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -2164.66986443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.60070222 eV
energy without entropy = -378.61229807 energy(sigma->0) = -378.60456750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1288134E-03 (-0.1405222E-02)
number of electron 183.9999952 magnetization
augmentation part 6.0532334 magnetization
Broyden mixing:
rms(total) = 0.13500E-01 rms(broyden)= 0.13495E-01
rms(prec ) = 0.21158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6046
3.4429 2.5155 1.3228 1.3228 0.9568 1.0904 1.0927 1.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21746.16151513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70222560
PAW double counting = 18635.77505950 -18491.05787044
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2146.12141983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.60057340 eV
energy without entropy = -378.61216925 energy(sigma->0) = -378.60443868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1410994E-01 (-0.7968632E-03)
number of electron 183.9999952 magnetization
augmentation part 6.0523327 magnetization
Broyden mixing:
rms(total) = 0.83558E-02 rms(broyden)= 0.83497E-02
rms(prec ) = 0.12511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7502
4.5358 2.4114 2.4114 1.0802 1.0802 1.1419 1.1419 1.0690 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21759.43884167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.78290487
PAW double counting = 18611.64573249 -18466.92146669
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -2132.94595925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.61468334 eV
energy without entropy = -378.62627920 energy(sigma->0) = -378.61854863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1013549E-01 (-0.3080977E-03)
number of electron 183.9999952 magnetization
augmentation part 6.0517162 magnetization
Broyden mixing:
rms(total) = 0.56884E-02 rms(broyden)= 0.56855E-02
rms(prec ) = 0.76676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7859
5.3924 2.6820 2.4202 1.1310 1.1310 1.0900 1.0900 1.0496 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21768.14851759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84129630
PAW double counting = 18609.68044042 -18464.95435869
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2124.30662617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.62481883 eV
energy without entropy = -378.63641467 energy(sigma->0) = -378.62868411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7580939E-02 (-0.8860375E-04)
number of electron 183.9999952 magnetization
augmentation part 6.0520139 magnetization
Broyden mixing:
rms(total) = 0.47451E-02 rms(broyden)= 0.47435E-02
rms(prec ) = 0.59592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
5.7758 2.7975 2.4577 1.2971 1.2971 1.0601 1.0601 0.8666 1.0615 1.0856
1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21771.02991614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84521275
PAW double counting = 18611.86118375 -18467.13388034
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2121.43794669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.63239977 eV
energy without entropy = -378.64399561 energy(sigma->0) = -378.63626505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8385780E-02 (-0.4437444E-04)
number of electron 183.9999952 magnetization
augmentation part 6.0520719 magnetization
Broyden mixing:
rms(total) = 0.25825E-02 rms(broyden)= 0.25819E-02
rms(prec ) = 0.35601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8494
6.3646 2.9575 2.1737 2.1737 1.0909 1.0909 1.2074 1.2074 0.9312 0.9312
1.0320 1.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21772.36003043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83852920
PAW double counting = 18620.56603591 -18475.83800199
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2120.11026514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.64078555 eV
energy without entropy = -378.65238139 energy(sigma->0) = -378.64465083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6027201E-02 (-0.3064343E-04)
number of electron 183.9999952 magnetization
augmentation part 6.0519973 magnetization
Broyden mixing:
rms(total) = 0.18927E-02 rms(broyden)= 0.18924E-02
rms(prec ) = 0.24807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9003
6.9102 3.2518 2.3815 2.3815 1.0634 1.0634 1.2730 1.2730 1.1333 1.1333
0.9032 0.9683 0.9683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21773.24483126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83016819
PAW double counting = 18623.93922344 -18479.20984565
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2119.22447437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.64681275 eV
energy without entropy = -378.65840859 energy(sigma->0) = -378.65067803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3634140E-02 (-0.2131046E-04)
number of electron 183.9999952 magnetization
augmentation part 6.0517221 magnetization
Broyden mixing:
rms(total) = 0.10644E-02 rms(broyden)= 0.10638E-02
rms(prec ) = 0.14445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9229
7.3388 3.8173 2.4044 2.4044 1.3179 1.3179 1.0634 1.0634 1.1452 1.1452
0.9025 0.9434 1.0284 1.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21773.80232153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82684302
PAW double counting = 18625.00115423 -18480.27184780
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2118.66722170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65044689 eV
energy without entropy = -378.66204273 energy(sigma->0) = -378.65431217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1581714E-02 (-0.5318406E-05)
number of electron 183.9999952 magnetization
augmentation part 6.0517270 magnetization
Broyden mixing:
rms(total) = 0.76547E-03 rms(broyden)= 0.76527E-03
rms(prec ) = 0.10138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9810
7.8242 4.1846 2.5404 2.5404 1.4568 1.4568 1.0766 1.0766 1.1744 1.1744
1.2700 1.0602 1.0602 0.9100 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21773.98419025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82323856
PAW double counting = 18625.45417168 -18480.72497102
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2118.48322447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65202860 eV
energy without entropy = -378.66362444 energy(sigma->0) = -378.65589388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1289826E-02 (-0.6388333E-05)
number of electron 183.9999952 magnetization
augmentation part 6.0518289 magnetization
Broyden mixing:
rms(total) = 0.48143E-03 rms(broyden)= 0.48121E-03
rms(prec ) = 0.61188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0126
8.1429 4.9120 2.5943 2.5943 2.0078 1.2501 1.2501 1.0640 1.0640 1.1942
1.1942 1.0597 1.0597 0.8966 0.9586 0.9586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21774.11171357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82141876
PAW double counting = 18623.64320554 -18478.91365319
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2118.35552286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65331843 eV
energy without entropy = -378.66491427 energy(sigma->0) = -378.65718371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4072469E-03 (-0.1198992E-05)
number of electron 183.9999952 magnetization
augmentation part 6.0517732 magnetization
Broyden mixing:
rms(total) = 0.26876E-03 rms(broyden)= 0.26867E-03
rms(prec ) = 0.36880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0258
8.3594 5.1779 2.7980 2.5877 1.9142 1.3070 1.3070 1.0877 1.0877 1.3795
1.2553 1.2553 1.0636 1.0636 0.9036 0.9457 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21774.14818510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82113645
PAW double counting = 18623.52550097 -18478.79635528
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2118.31876960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65372567 eV
energy without entropy = -378.66532152 energy(sigma->0) = -378.65759096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2347604E-03 (-0.1150791E-05)
number of electron 183.9999952 magnetization
augmentation part 6.0517001 magnetization
Broyden mixing:
rms(total) = 0.32139E-03 rms(broyden)= 0.32124E-03
rms(prec ) = 0.36558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
8.4024 5.5000 2.8681 2.4973 1.9106 1.9106 1.1592 1.1592 1.0636 1.0636
1.2683 1.2683 1.0546 1.0546 1.0069 1.0069 0.8849 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21774.19956357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82183810
PAW double counting = 18623.54326513 -18478.81426730
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2118.26817968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65396044 eV
energy without entropy = -378.66555628 energy(sigma->0) = -378.65782572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6895738E-04 (-0.2329679E-06)
number of electron 183.9999952 magnetization
augmentation part 6.0516957 magnetization
Broyden mixing:
rms(total) = 0.19622E-03 rms(broyden)= 0.19620E-03
rms(prec ) = 0.23548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0119
8.4778 5.7153 3.1903 2.4792 2.3335 1.2518 1.2518 1.4733 1.4733 1.3854
1.0768 1.0768 1.1315 1.1315 1.0616 1.0616 0.8886 0.8827 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21774.20062423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82163682
PAW double counting = 18623.58866176 -18478.85964833
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2118.26700231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65402939 eV
energy without entropy = -378.66562524 energy(sigma->0) = -378.65789467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7798269E-04 (-0.3912287E-06)
number of electron 183.9999952 magnetization
augmentation part 6.0517485 magnetization
Broyden mixing:
rms(total) = 0.13315E-03 rms(broyden)= 0.13301E-03
rms(prec ) = 0.15614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0345
8.6607 6.0406 3.8052 2.5144 2.4468 1.6483 1.1818 1.1818 1.3853 1.3853
1.0813 1.0813 1.1773 1.1773 1.0426 1.0426 1.0924 0.9147 0.9147 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21774.20164135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82129394
PAW double counting = 18623.30460314 -18478.57547946
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2118.26583053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65410738 eV
energy without entropy = -378.66570322 energy(sigma->0) = -378.65797266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3515751E-04 (-0.1494991E-06)
number of electron 183.9999952 magnetization
augmentation part 6.0517466 magnetization
Broyden mixing:
rms(total) = 0.10674E-03 rms(broyden)= 0.10670E-03
rms(prec ) = 0.11963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
8.6815 6.3044 3.9984 2.6069 2.4372 1.1772 1.1772 1.4453 1.4453 1.4477
1.4477 1.0877 1.0877 1.1484 1.1484 1.0946 1.0946 0.9351 0.9351 0.9298
0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21774.21269635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82137496
PAW double counting = 18623.33423745 -18478.60512863
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2118.25487686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65414253 eV
energy without entropy = -378.66573838 energy(sigma->0) = -378.65800781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1457901E-04 (-0.6715195E-07)
number of electron 183.9999952 magnetization
augmentation part 6.0517402 magnetization
Broyden mixing:
rms(total) = 0.52879E-04 rms(broyden)= 0.52858E-04
rms(prec ) = 0.64330E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0522
8.7089 6.6999 4.3072 2.7072 2.4839 1.9046 1.1985 1.1985 1.5721 1.4741
1.4741 1.1823 1.1823 1.1004 1.1004 1.0778 1.0778 1.0073 1.0073 0.9000
0.9000 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21774.21530437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82134878
PAW double counting = 18623.39544867 -18478.66633994
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2118.25225715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65415711 eV
energy without entropy = -378.66575296 energy(sigma->0) = -378.65802239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1332012E-04 (-0.5211769E-07)
number of electron 183.9999952 magnetization
augmentation part 6.0517339 magnetization
Broyden mixing:
rms(total) = 0.37282E-04 rms(broyden)= 0.37255E-04
rms(prec ) = 0.43699E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0789
8.7896 7.0984 4.6737 2.9561 2.4133 2.4133 1.7031 1.7031 1.1803 1.1803
1.0950 1.0950 1.1580 1.1580 1.1162 1.1162 1.1360 1.1360 1.0132 1.0132
0.8836 0.8917 0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21774.22064122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82140563
PAW double counting = 18623.44127744 -18478.71216381
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2118.24699536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65417043 eV
energy without entropy = -378.66576628 energy(sigma->0) = -378.65803571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6698869E-05 (-0.2641416E-07)
number of electron 183.9999952 magnetization
augmentation part 6.0517339 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15408.00964546
-Hartree energ DENC = -21774.22390030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.82144445
PAW double counting = 18623.45788021 -18478.72876340
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2118.24378498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.65417713 eV
energy without entropy = -378.66577297 energy(sigma->0) = -378.65804241
--------------------------------------------------------------------------------------------------------
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 -57.4219 2 -57.3334 3 -57.8892 4 -57.8096 5 -57.5051
6 -58.1112 7 -92.8691 8 -93.3879 9 -92.8196 10 -93.1667
11 -92.7801 12 -93.2433 13 -93.7727 14 -93.2539 15 -92.8991
16 -92.9096 17 -79.2225 18 -79.4152 19 -80.3337 20 -80.1444
21 -79.4793 22 -79.9604 23 -80.5172 24 -80.3413 25 -71.8988
26 -72.3015 27 -72.0221 28 -72.0799 29 -72.4857 30 -72.3794
31 -41.5891 32 -41.4707 33 -43.2839 34 -41.1329 35 -41.1063
36 -41.2032 37 -41.6886 38 -41.7273 39 -41.6598 40 -44.6523
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46 -39.5491 47 -39.7680 48 -42.9309 49 -42.9542 50 -41.0133
51 -42.3736 52 -41.9748 53 -41.9120 54 -43.4306 55 -41.0901
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66 -39.8361 67 -39.7686 68 -39.9284 69 -43.1921 70 -43.1554
71 -43.1100 72 -43.1267
E-fermi : -4.4253 XC(G=0): -1.0230 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.9103 2.00000
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4 -24.3550 2.00000
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6 -23.8865 2.00000
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28 -12.4168 2.00000
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113 0.6795 -0.00000
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115 0.7360 -0.00000
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120 0.8594 -0.00000
121 0.9005 0.00000
122 0.9116 0.00000
123 0.9464 0.00000
124 0.9783 0.00000
125 0.9998 0.00000
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127 1.0682 0.00000
128 1.0859 0.00000
129 1.1092 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
10.170 13.524 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.524 17.982 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.307 0.001 -0.003 8.428 -0.003 0.005
0.003 0.004 0.001 -4.305 0.001 -0.003 8.424 -0.001
-0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.001 8.416
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-0.010 -0.013 -0.003 8.424 -0.001 0.005 -18.619 0.003
0.003 0.004 0.005 -0.001 8.416 -0.010 0.003 -18.603
total augmentation occupancy for first ion, spin component: 1
7.314 -3.109 0.090 0.192 -0.028 0.013 0.030 -0.005
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0.090 -0.068 1.591 -0.002 -0.008 0.138 -0.003 0.005
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-0.028 0.031 -0.008 0.005 1.617 0.005 -0.001 0.125
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0.030 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.005 0.003 0.005 -0.001 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4461.18457 4816.99425 6129.81823 584.22322 -544.95305 1067.21075
Hartree 6435.74983 6952.89741 8385.57388 557.14261 -475.20029 1068.90500
E(xc) -721.59146 -722.44111 -722.41693 -0.08213 -0.44162 -0.31080
Local -12877.54768-13765.37924-16492.09874 -1146.23896 999.21144 -2142.42368
n-local -60.31813 -58.52575 -56.17550 -1.87387 3.10982 -1.68595
augment 10.34739 10.28681 9.37033 -0.12612 1.25773 -0.05046
Kinetic 2734.96806 2735.48644 2714.93901 15.42661 16.75765 10.07503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4446809 -17.9184555 -18.2269798 8.4713614 -0.2583206 1.7198757
in kB -0.7912408 -3.1898381 -3.2447615 1.5080692 -0.0459862 0.3061718
external PRESSURE = -2.4086135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.287E+02 -.467E+02 -.364E+02 0.355E-13 0.142E-12 -.121E-12 -.287E+02 0.467E+02 0.364E+02 0.792E-04 -.435E-03 -.136E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77414 10.49920 5.15329 -0.126951 -0.001346 -0.012652
8.34497 7.89221 4.43079 -0.028042 -0.020430 -0.000604
4.43860 9.07233 3.67589 -0.027173 -0.010784 -0.029322
19.39957 12.89654 7.03453 0.630435 0.658491 0.514537
16.80480 11.76643 7.68972 -1.094385 -1.809490 -1.425181
17.53399 15.54534 7.02594 0.213369 -0.110610 -0.037230
8.37752 9.75591 4.52446 0.115197 0.103629 0.109903
5.38184 10.66750 3.94256 -0.008712 0.005090 0.008666
11.07688 10.73628 5.64458 -1.281276 -0.401759 -0.141402
13.44094 9.27611 5.28503 0.988967 2.900008 1.217291
11.52216 8.36116 7.56255 -0.068392 -0.393836 -0.237337
18.25849 11.64763 6.50695 -2.334826 -0.693799 -0.883986
19.02653 14.59452 6.33892 0.022941 -0.029579 -0.004126
18.77652 8.46828 6.26352 0.279007 -0.177107 -0.332706
16.80873 6.45405 5.21019 -0.148760 0.145673 -0.174109
16.67210 7.36464 8.15560 -0.280466 -0.096048 -0.441379
8.77075 10.39812 3.05252 -0.059533 -0.026578 -0.031168
9.51972 10.21052 5.62280 -0.438966 -0.019593 0.205545
6.11898 11.20344 2.53590 -0.064017 0.002822 -0.027386
4.31873 11.87997 4.35644 -0.110838 0.070036 0.007773
17.65797 11.76741 4.92729 0.618014 0.359322 0.378729
18.59272 10.04500 6.66258 0.847663 -0.100785 0.039450
18.84153 14.33846 4.69296 0.162606 0.175643 0.029694
20.41627 15.48137 6.55481 -0.033417 0.366279 -0.005684
12.01997 9.38155 6.23158 -0.614772 -0.486558 0.050329
10.68483 9.14385 8.85025 -0.013052 0.144666 -0.038510
13.35696 11.23208 4.88281 5.115904 -2.212091 0.062241
17.38832 7.44800 6.53462 0.146185 0.253207 0.380626
17.74731 7.74051 9.42683 0.439212 -0.089402 0.277391
17.84755 5.20247 4.63358 -0.062868 0.038345 0.046694
6.43728 9.92541 6.03286 -0.030109 -0.000797 0.008998
7.02553 11.51293 5.51561 -0.006905 -0.043019 -0.030557
8.01382 10.82225 2.59657 0.012148 0.000175 -0.014587
8.18817 7.42936 5.41558 -0.011394 0.005607 0.032357
9.29545 7.50883 4.03040 0.008748 0.025039 -0.014582
7.54237 7.55350 3.75958 -0.021143 -0.049193 -0.032632
3.64224 9.19896 2.92605 0.001537 -0.017762 -0.001063
3.97135 8.72263 4.61062 0.004803 0.008545 -0.010320
5.10707 8.27195 3.32436 -0.005101 0.002384 -0.005698
5.55640 11.65086 1.88338 0.017530 -0.006152 0.012982
3.46940 11.62749 4.74876 0.004901 -0.001260 -0.002521
11.54305 11.12044 4.29320 -1.044518 -0.038656 -0.077153
11.13066 11.91447 6.58978 0.016286 -0.219064 0.004171
14.49280 8.69483 6.27817 -0.413605 0.403210 -0.763059
13.74686 8.68242 3.97097 -0.420436 -0.251611 -0.357353
10.58603 7.33914 6.97814 0.061680 0.032018 0.283792
12.75772 7.70696 8.12545 -0.195711 0.142781 -0.119098
9.74235 9.48919 8.66953 0.040598 -0.024687 0.038160
11.17277 9.76946 9.49214 -0.017546 -0.096691 -0.086492
14.59562 11.28304 4.79433 -3.887296 0.872230 1.007738
12.87052 11.71264 5.74342 2.461207 -0.351083 -1.088092
19.01850 12.86038 8.08659 0.986212 0.294746 -0.201853
20.45196 12.61019 6.90703 0.159642 0.389852 0.225782
18.03013 12.50669 4.38221 -0.272620 -0.332847 0.552046
16.73652 11.80601 8.82730 0.390090 0.088889 -1.426313
16.84240 10.55442 7.34318 -1.957763 2.633300 1.315835
15.99184 12.41560 7.14458 0.932084 -1.508396 1.143708
17.50702 16.55814 6.58269 0.077264 -0.118969 0.013713
17.58945 15.66973 8.11964 0.026043 -0.029828 -0.019627
16.56249 15.07693 6.79808 0.162058 -0.098587 -0.019618
19.05429 15.08432 4.10722 -0.041499 -0.034514 0.018904
20.40011 16.12979 7.27717 0.065357 0.034628 -0.081397
19.09416 8.37417 4.79230 -0.024658 -0.076719 0.205402
19.94949 8.05753 7.08776 -0.009499 -0.187800 -0.046422
15.55053 5.81603 5.69714 0.039086 0.001458 0.025288
16.55359 7.32225 4.01885 0.026083 -0.060913 0.076075
15.58473 8.36585 8.33613 -0.026858 -0.001839 -0.108467
16.13214 5.97782 8.30750 0.085536 0.047196 0.024148
17.90150 8.71564 9.66837 0.012335 -0.004708 0.073625
18.55879 7.16820 9.65816 -0.076465 0.099001 -0.040997
18.58438 5.42671 3.97183 0.059886 0.015255 -0.050295
18.12945 4.44204 5.24498 0.028959 -0.084634 0.029384
-----------------------------------------------------------------------------------
total drift: 0.001036 -0.010350 0.005537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -378.6541771310 eV
energy without entropy= -378.6657729740 energy(sigma->0) = -378.65804241
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.498 0.013 2.183
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.677 1.516 0.014 2.207
5 0.659 1.412 0.013 2.085
6 0.670 1.493 0.017 2.179
7 0.668 0.967 0.338 1.973
8 0.673 0.963 0.320 1.956
9 0.685 0.972 0.278 1.935
10 0.685 0.918 0.192 1.796
11 0.678 0.976 0.234 1.888
12 0.669 0.970 0.352 1.991
13 0.670 0.948 0.313 1.931
14 0.672 0.960 0.275 1.907
15 0.678 0.979 0.236 1.894
16 0.681 0.982 0.236 1.899
17 1.244 2.949 0.010 4.204
18 1.238 2.976 0.005 4.219
19 1.242 2.952 0.010 4.204
20 1.245 2.945 0.010 4.201
21 1.245 2.926 0.010 4.180
22 1.234 2.989 0.004 4.227
23 1.243 2.948 0.010 4.201
24 1.246 2.943 0.011 4.200
25 0.977 2.208 0.007 3.191
26 0.964 2.230 0.014 3.208
27 1.019 1.982 0.011 3.012
28 0.974 2.186 0.006 3.166
29 0.962 2.243 0.014 3.219
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 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 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.150 0.001 0.000 0.151
43 0.151 0.001 0.000 0.151
44 0.144 0.001 0.000 0.145
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.151
47 0.149 0.001 0.000 0.150
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.164
50 0.121 0.002 0.000 0.123
51 0.146 0.003 0.000 0.149
52 0.155 0.002 0.000 0.157
53 0.159 0.002 0.000 0.161
54 0.146 0.005 0.000 0.152
55 0.152 0.002 0.000 0.154
56 0.136 0.002 0.000 0.138
57 0.147 0.002 0.000 0.149
58 0.160 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.160 0.002 0.000 0.162
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.150 0.001 0.000 0.151
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.04 55.38 3.01 91.43
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 674.070
User time (sec): 608.418
System time (sec): 65.651
Elapsed time (sec): 676.489
Maximum memory used (kb): 1292620.
Average memory used (kb): N/A
Minor page faults: 350323
Major page faults: 0
Voluntary context switches: 12242