iterations/neb0_image08_iter46_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 07:48:25
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 1.10 8 1.84 7 1.87
2 0.279 0.394 0.297- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.149 0.454 0.246- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.659 0.647 0.470- 52 1.16 53 1.18 12 1.94 13 1.97
5 0.569 0.578 0.534- 57 1.25 56 1.26 12 1.81
6 0.585 0.777 0.467- 59 1.10 58 1.11 60 1.11 13 1.93
7 0.279 0.487 0.301- 17 1.65 18 1.66 2 1.86 1 1.87
8 0.180 0.534 0.264- 20 1.65 19 1.67 1 1.84 3 1.87
9 0.367 0.535 0.377- 42 1.53 51 1.56 43 1.56 18 1.63 25 1.75
10 0.441 0.463 0.329- 45 1.61 25 1.70 44 1.71 27 2.15
11 0.383 0.417 0.504- 47 1.53 46 1.57 26 1.76 25 1.84
12 0.611 0.584 0.449- 22 1.66 21 1.73 5 1.81 4 1.94
13 0.637 0.732 0.421- 23 1.69 24 1.69 6 1.93 4 1.97
14 0.627 0.422 0.417- 64 1.51 63 1.52 22 1.70 28 1.74
15 0.560 0.322 0.347- 65 1.51 66 1.53 30 1.71 28 1.81
16 0.555 0.368 0.541- 67 1.48 68 1.50 28 1.73 29 1.74
17 0.293 0.518 0.203- 33 0.99 7 1.65
18 0.315 0.514 0.378- 9 1.63 7 1.66
19 0.205 0.561 0.171- 40 0.99 8 1.67
20 0.145 0.594 0.293- 41 0.98 8 1.65
21 0.585 0.591 0.347- 54 1.08 12 1.73
22 0.628 0.504 0.444- 12 1.66 14 1.70
23 0.629 0.718 0.311- 61 0.96 13 1.69
24 0.682 0.782 0.433- 62 0.95 13 1.69
25 0.399 0.464 0.404- 10 1.70 9 1.75 11 1.84
26 0.356 0.457 0.593- 48 0.98 49 1.00 11 1.76
27 0.432 0.566 0.290- 50 1.24 10 2.15
28 0.580 0.373 0.437- 16 1.73 14 1.74 15 1.81
29 0.592 0.386 0.628- 69 1.04 70 1.06 16 1.74
30 0.594 0.260 0.308- 72 0.98 71 0.99 15 1.71
31 0.215 0.496 0.403- 1 1.10
32 0.235 0.575 0.368- 1 1.10
33 0.268 0.541 0.173- 17 0.99
34 0.273 0.371 0.362- 2 1.10
35 0.310 0.375 0.270- 2 1.10
36 0.252 0.378 0.252- 2 1.10
37 0.122 0.460 0.196- 3 1.10
38 0.133 0.437 0.308- 3 1.10
39 0.170 0.413 0.223- 3 1.10
40 0.185 0.583 0.126- 19 0.99
41 0.116 0.580 0.318- 20 0.98
42 0.382 0.555 0.283- 9 1.53
43 0.372 0.596 0.441- 9 1.56
44 0.483 0.451 0.405- 10 1.71
45 0.451 0.409 0.252- 10 1.61
46 0.351 0.361 0.470- 11 1.57
47 0.426 0.385 0.543- 11 1.53
48 0.326 0.475 0.581- 26 0.98
49 0.372 0.488 0.634- 26 1.00
50 0.473 0.560 0.300- 27 1.24
51 0.394 0.599 0.351- 9 1.56
52 0.641 0.645 0.538- 4 1.16
53 0.698 0.642 0.467- 4 1.18
54 0.596 0.624 0.295- 21 1.08
55 0.580 0.612 0.616-
56 0.568 0.516 0.523- 5 1.26
57 0.538 0.609 0.495- 5 1.25
58 0.583 0.827 0.437- 6 1.11
59 0.586 0.784 0.540- 6 1.10
60 0.552 0.754 0.451- 6 1.11
61 0.634 0.754 0.270- 23 0.96
62 0.680 0.810 0.485- 24 0.95
63 0.636 0.417 0.317- 14 1.52
64 0.666 0.400 0.472- 14 1.51
65 0.517 0.290 0.380- 15 1.51
66 0.551 0.367 0.266- 15 1.53
67 0.520 0.418 0.559- 16 1.48
68 0.537 0.298 0.553- 16 1.50
69 0.596 0.437 0.645- 29 1.04
70 0.620 0.357 0.644- 29 1.06
71 0.618 0.271 0.264- 30 0.99
72 0.603 0.222 0.345- 30 0.98
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)
0.225968190 0.524894950 0.344157610
0.278660170 0.393908200 0.296880250
0.148719200 0.453804720 0.245758770
0.658890000 0.646965610 0.469622690
0.568645090 0.578215090 0.534218030
0.584601920 0.776636000 0.466617390
0.278789610 0.486980370 0.301401520
0.179923890 0.533775260 0.263604780
0.367285430 0.534642270 0.376548100
0.441460540 0.463081180 0.329087180
0.383481840 0.416984710 0.504285640
0.611078400 0.583544820 0.448799200
0.637175360 0.732331730 0.420977990
0.626650690 0.422032920 0.417038570
0.559657070 0.321877790 0.346595700
0.554738650 0.367746170 0.541340400
0.292658970 0.517568240 0.202976910
0.314656540 0.513775980 0.377964500
0.204728230 0.561160280 0.171157660
0.144756580 0.593563130 0.292894920
0.584580790 0.591042740 0.346522780
0.627857610 0.504321410 0.444273400
0.629429390 0.717859370 0.311250830
0.682283280 0.782422490 0.433299320
0.399162580 0.464498900 0.404347260
0.355613150 0.456884380 0.593078040
0.432082230 0.565892020 0.290396410
0.579570070 0.373445450 0.437399210
0.591540660 0.386452240 0.627654020
0.593913810 0.259809010 0.307579590
0.215139430 0.496386190 0.403159620
0.235220650 0.575232100 0.367958630
0.267636560 0.541060730 0.173037400
0.273228140 0.370558140 0.362345560
0.310299150 0.374793100 0.270050790
0.251952130 0.377609480 0.251753570
0.122085580 0.460371100 0.196053410
0.132977630 0.436870330 0.308139820
0.170480560 0.413007590 0.222668980
0.185280510 0.582833330 0.126428510
0.115967530 0.579650930 0.318415820
0.381977010 0.555307810 0.282998290
0.372156860 0.595642350 0.440807980
0.483224880 0.450577590 0.404578900
0.450536600 0.408754580 0.252200750
0.350777670 0.361343720 0.469916820
0.425657630 0.385205110 0.543179380
0.325863930 0.474800930 0.580555530
0.371648010 0.488342480 0.633616680
0.473096610 0.560077460 0.300065770
0.393836190 0.598830600 0.350895270
0.640740120 0.645498140 0.537819400
0.698043100 0.642099910 0.466688130
0.596402730 0.623863650 0.294866420
0.580273640 0.611671970 0.615820670
0.567771550 0.515797170 0.523430150
0.538495260 0.609329880 0.494832710
0.583294360 0.827349090 0.437277250
0.586085420 0.783642940 0.539627040
0.551854640 0.753554230 0.451425740
0.634188380 0.754232770 0.270432800
0.680233980 0.810008790 0.484856390
0.636031680 0.417169180 0.317487810
0.665795370 0.399812300 0.472454150
0.517153180 0.290097630 0.379756920
0.550843170 0.367029040 0.265898220
0.519581400 0.417800290 0.558940350
0.537164160 0.298085440 0.553006240
0.595788590 0.436544070 0.644596980
0.619858540 0.357297520 0.644314810
0.617579460 0.270775530 0.264375340
0.602895950 0.222270300 0.345344430
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)
0.22596819 0.52489495 0.34415761
0.27866017 0.39390820 0.29688025
0.14871920 0.45380472 0.24575877
0.65889000 0.64696561 0.46962269
0.56864509 0.57821509 0.53421803
0.58460192 0.77663600 0.46661739
0.27878961 0.48698037 0.30140152
0.17992389 0.53377526 0.26360478
0.36728543 0.53464227 0.37654810
0.44146054 0.46308118 0.32908718
0.38348184 0.41698471 0.50428564
0.61107840 0.58354482 0.44879920
0.63717536 0.73233173 0.42097799
0.62665069 0.42203292 0.41703857
0.55965707 0.32187779 0.34659570
0.55473865 0.36774617 0.54134040
0.29265897 0.51756824 0.20297691
0.31465654 0.51377598 0.37796450
0.20472823 0.56116028 0.17115766
0.14475658 0.59356313 0.29289492
0.58458079 0.59104274 0.34652278
0.62785761 0.50432141 0.44427340
0.62942939 0.71785937 0.31125083
0.68228328 0.78242249 0.43329932
0.39916258 0.46449890 0.40434726
0.35561315 0.45688438 0.59307804
0.43208223 0.56589202 0.29039641
0.57957007 0.37344545 0.43739921
0.59154066 0.38645224 0.62765402
0.59391381 0.25980901 0.30757959
0.21513943 0.49638619 0.40315962
0.23522065 0.57523210 0.36795863
0.26763656 0.54106073 0.17303740
0.27322814 0.37055814 0.36234556
0.31029915 0.37479310 0.27005079
0.25195213 0.37760948 0.25175357
0.12208558 0.46037110 0.19605341
0.13297763 0.43687033 0.30813982
0.17048056 0.41300759 0.22266898
0.18528051 0.58283333 0.12642851
0.11596753 0.57965093 0.31841582
0.38197701 0.55530781 0.28299829
0.37215686 0.59564235 0.44080798
0.48322488 0.45057759 0.40457890
0.45053660 0.40875458 0.25220075
0.35077767 0.36134372 0.46991682
0.42565763 0.38520511 0.54317938
0.32586393 0.47480093 0.58055553
0.37164801 0.48834248 0.63361668
0.47309661 0.56007746 0.30006577
0.39383619 0.59883060 0.35089527
0.64074012 0.64549814 0.53781940
0.69804310 0.64209991 0.46668813
0.59640273 0.62386365 0.29486642
0.58027364 0.61167197 0.61582067
0.56777155 0.51579717 0.52343015
0.53849526 0.60932988 0.49483271
0.58329436 0.82734909 0.43727725
0.58608542 0.78364294 0.53962704
0.55185464 0.75355423 0.45142574
0.63418838 0.75423277 0.27043280
0.68023398 0.81000879 0.48485639
0.63603168 0.41716918 0.31748781
0.66579537 0.39981230 0.47245415
0.51715318 0.29009763 0.37975692
0.55084317 0.36702904 0.26589822
0.51958140 0.41780029 0.55894035
0.53716416 0.29808544 0.55300624
0.59578859 0.43654407 0.64459698
0.61985854 0.35729752 0.64431481
0.61757946 0.27077553 0.26437534
0.60289595 0.22227030 0.34534443
position of ions in cartesian coordinates (Angst):
6.77904570 10.49789900 5.16236415
8.35980510 7.87816400 4.45320375
4.46157600 9.07609440 3.68638155
19.76670000 12.93931220 7.04434035
17.05935270 11.56430180 8.01327045
17.53805760 15.53272000 6.99926085
8.36368830 9.73960740 4.52102280
5.39771670 10.67550520 3.95407170
11.01856290 10.69284540 5.64822150
13.24381620 9.26162360 4.93630770
11.50445520 8.33969420 7.56428460
18.33235200 11.67089640 6.73198800
19.11526080 14.64663460 6.31466985
18.79952070 8.44065840 6.25557855
16.78971210 6.43755580 5.19893550
16.64215950 7.35492340 8.12010600
8.77976910 10.35136480 3.04465365
9.43969620 10.27551960 5.66946750
6.14184690 11.22320560 2.56736490
4.34269740 11.87126260 4.39342380
17.53742370 11.82085480 5.19784170
18.83572830 10.08642820 6.66410100
18.88288170 14.35718740 4.66876245
20.46849840 15.64844980 6.49948980
11.97487740 9.28997800 6.06520890
10.66839450 9.13768760 8.89617060
12.96246690 11.31784040 4.35594615
17.38710210 7.46890900 6.56098815
17.74621980 7.72904480 9.41481030
17.81741430 5.19618020 4.61369385
6.45418290 9.92772380 6.04739430
7.05661950 11.50464200 5.51937945
8.02909680 10.82121460 2.59556100
8.19684420 7.41116280 5.43518340
9.30897450 7.49586200 4.05076185
7.55856390 7.55218960 3.77630355
3.66256740 9.20742200 2.94080115
3.98932890 8.73740660 4.62209730
5.11441680 8.26015180 3.34003470
5.55841530 11.65666660 1.89642765
3.47902590 11.59301860 4.77623730
11.45931030 11.10615620 4.24497435
11.16470580 11.91284700 6.61211970
14.49674640 9.01155180 6.06868350
13.51609800 8.17509160 3.78301125
10.52333010 7.22687440 7.04875230
12.76972890 7.70410220 8.14769070
9.77591790 9.49601860 8.70833295
11.14944030 9.76684960 9.50425020
14.19289830 11.20154920 4.50098655
11.81508570 11.97661200 5.26342905
19.22220360 12.90996280 8.06729100
20.94129300 12.84199820 7.00032195
17.89208190 12.47727300 4.42299630
17.40820920 12.23343940 9.23731005
17.03314650 10.31594340 7.85145225
16.15485780 12.18659760 7.42249065
17.49883080 16.54698180 6.55915875
17.58256260 15.67285880 8.09440560
16.55563920 15.07108460 6.77138610
19.02565140 15.08465540 4.05649200
20.40701940 16.20017580 7.27284585
19.08095040 8.34338360 4.76231715
19.97386110 7.99624600 7.08681225
15.51459540 5.80195260 5.69635380
16.52529510 7.34058080 3.98847330
15.58744200 8.35600580 8.38410525
16.11492480 5.96170880 8.29509360
17.87365770 8.73088140 9.66895470
18.59575620 7.14595040 9.66472215
18.52738380 5.41551060 3.96563010
18.08687850 4.44540600 5.18016645
--------------------------------------------------------------------------------------------------------
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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 2381
Maximum index for augmentation-charges 1430 (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) : 0.1418391E+04 (-0.4398798E+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 = 14980.43288602
-Hartree energ DENC = -20548.18121957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.63972969
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03690208
eigenvalues EBANDS = -1081.31356344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1418.39088281 eV
energy without entropy = 1418.42778489 energy(sigma->0) = 1418.40318350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1188378E+04 (-0.1115535E+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 = 14980.43288602
-Hartree energ DENC = -20548.18121957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.63972969
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06424671
eigenvalues EBANDS = -2269.79313718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.01245786 eV
energy without entropy = 229.94821115 energy(sigma->0) = 229.99104229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5760636E+03 (-0.5716532E+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 = 14980.43288602
-Hartree energ DENC = -20548.18121957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.63972969
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2845.80411810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.05117395 eV
energy without entropy = -346.06276977 energy(sigma->0) = -346.05503922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7110928E+02 (-0.7067487E+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 = 14980.43288602
-Hartree energ DENC = -20548.18121957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.63972969
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159601
eigenvalues EBANDS = -2916.91339808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16045375 eV
energy without entropy = -417.17204975 energy(sigma->0) = -417.16431908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1762448E+01 (-0.1758427E+01)
number of electron 183.9999908 magnetization
augmentation part 8.0768208 magnetization
Broyden mixing:
rms(total) = 0.40911E+01 rms(broyden)= 0.40886E+01
rms(prec ) = 0.42495E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -20548.18121957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.63972969
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159607
eigenvalues EBANDS = -2918.67584598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.92290158 eV
energy without entropy = -418.93449765 energy(sigma->0) = -418.92676694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4253253E+02 (-0.1457367E+02)
number of electron 183.9999927 magnetization
augmentation part 6.1011761 magnetization
Broyden mixing:
rms(total) = 0.20116E+01 rms(broyden)= 0.20107E+01
rms(prec ) = 0.20483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -20962.61840140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.78782607
PAW double counting = 9791.69715844 -9645.83080085
entropy T*S EENTRO = 0.01162134
eigenvalues EBANDS = -2481.11236403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.39036882 eV
energy without entropy = -376.40199016 energy(sigma->0) = -376.39424260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2914234E+01 (-0.1231099E+01)
number of electron 183.9999930 magnetization
augmentation part 5.9126023 magnetization
Broyden mixing:
rms(total) = 0.10164E+01 rms(broyden)= 0.10162E+01
rms(prec ) = 0.10423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
1.2362 1.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21079.85821035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.30510286
PAW double counting = 14001.54377518 -13856.08431386
entropy T*S EENTRO = 0.01203854
eigenvalues EBANDS = -2367.06911919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.47613521 eV
energy without entropy = -373.48817375 energy(sigma->0) = -373.48014806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1393478E+01 (-0.1778883E+00)
number of electron 183.9999928 magnetization
augmentation part 5.9411404 magnetization
Broyden mixing:
rms(total) = 0.44551E+00 rms(broyden)= 0.44546E+00
rms(prec ) = 0.46410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
2.1779 0.9675 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21155.63790610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.27076315
PAW double counting = 16090.40367010 -15945.12363744
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -2293.68173549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.08265755 eV
energy without entropy = -372.09425417 energy(sigma->0) = -372.08652309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5369399E+00 (-0.7201021E-01)
number of electron 183.9999929 magnetization
augmentation part 5.9549111 magnetization
Broyden mixing:
rms(total) = 0.10272E+00 rms(broyden)= 0.10265E+00
rms(prec ) = 0.12309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
2.3040 1.0936 1.0936 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21230.31497816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.83243494
PAW double counting = 17564.11144698 -17419.00630070
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2221.85450819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.54571769 eV
energy without entropy = -371.55731352 energy(sigma->0) = -371.54958296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7712612E-01 (-0.1272437E-01)
number of electron 183.9999929 magnetization
augmentation part 5.9313697 magnetization
Broyden mixing:
rms(total) = 0.71629E-01 rms(broyden)= 0.71611E-01
rms(prec ) = 0.88096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
2.1937 1.5936 1.0889 1.0889 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21257.21270318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.70135137
PAW double counting = 17716.33152618 -17571.23442041
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2195.74053298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.46859157 eV
energy without entropy = -371.48018741 energy(sigma->0) = -371.47245685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3359564E-01 (-0.3793182E-02)
number of electron 183.9999929 magnetization
augmentation part 5.9267624 magnetization
Broyden mixing:
rms(total) = 0.42039E-01 rms(broyden)= 0.42022E-01
rms(prec ) = 0.57594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
2.3028 2.3028 0.9293 0.9293 1.0419 1.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21277.31185257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.01625546
PAW double counting = 17678.87163980 -17533.69204656
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -2176.00517952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.43499593 eV
energy without entropy = -371.44659177 energy(sigma->0) = -371.43886121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2068706E-01 (-0.1677110E-02)
number of electron 183.9999929 magnetization
augmentation part 5.9268191 magnetization
Broyden mixing:
rms(total) = 0.21034E-01 rms(broyden)= 0.21027E-01
rms(prec ) = 0.35079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
2.7276 2.5092 1.1387 1.1387 0.9547 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21297.51111597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.35778676
PAW double counting = 17652.41721962 -17507.19677102
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2156.16761570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.41430887 eV
energy without entropy = -371.42590470 energy(sigma->0) = -371.41817414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2138477E-02 (-0.1300176E-02)
number of electron 183.9999929 magnetization
augmentation part 5.9241040 magnetization
Broyden mixing:
rms(total) = 0.14821E-01 rms(broyden)= 0.14815E-01
rms(prec ) = 0.23808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.9547 2.5923 1.2280 1.2280 0.8946 0.8946 1.0056 1.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21315.52803456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.60203255
PAW double counting = 17628.86244285 -17483.61363612
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2138.42116256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.41217039 eV
energy without entropy = -371.42376623 energy(sigma->0) = -371.41603567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9489225E-02 (-0.6042883E-03)
number of electron 183.9999929 magnetization
augmentation part 5.9248859 magnetization
Broyden mixing:
rms(total) = 0.10122E-01 rms(broyden)= 0.10117E-01
rms(prec ) = 0.16194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
3.7634 2.5287 1.8670 1.1289 1.1289 1.0004 1.0004 0.8745 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21326.47797151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.67956858
PAW double counting = 17602.20338162 -17456.94141290
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2127.57141285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.42165961 eV
energy without entropy = -371.43325544 energy(sigma->0) = -371.42552489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1140060E-01 (-0.4048913E-03)
number of electron 183.9999929 magnetization
augmentation part 5.9236177 magnetization
Broyden mixing:
rms(total) = 0.63476E-02 rms(broyden)= 0.63447E-02
rms(prec ) = 0.94044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6885
5.0268 2.5939 2.3240 1.0185 1.0185 1.0204 1.0313 1.0313 0.9102 0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21338.26765958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78025559
PAW double counting = 17595.27931266 -17450.01248106
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2115.89867527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.43306022 eV
energy without entropy = -371.44465605 energy(sigma->0) = -371.43692549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7609287E-02 (-0.2212248E-03)
number of electron 183.9999929 magnetization
augmentation part 5.9228741 magnetization
Broyden mixing:
rms(total) = 0.45800E-02 rms(broyden)= 0.45762E-02
rms(prec ) = 0.62511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
5.5474 2.5768 2.4617 1.1202 1.1202 1.1090 1.0012 1.0012 0.9163 0.9163
0.7581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21343.83340387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.81333908
PAW double counting = 17595.11504140 -17449.84679545
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2110.37503812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.44066951 eV
energy without entropy = -371.45226534 energy(sigma->0) = -371.44453478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8053802E-02 (-0.6010285E-04)
number of electron 183.9999929 magnetization
augmentation part 5.9233308 magnetization
Broyden mixing:
rms(total) = 0.36111E-02 rms(broyden)= 0.36096E-02
rms(prec ) = 0.47055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7547
5.9815 2.8633 2.5503 1.7094 0.9576 0.9576 1.2413 0.9810 0.9905 0.9905
0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21345.70615629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.81055312
PAW double counting = 17602.34927275 -17457.07999323
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2108.50858710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.44872331 eV
energy without entropy = -371.46031914 energy(sigma->0) = -371.45258858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8597349E-02 (-0.5514486E-04)
number of electron 183.9999929 magnetization
augmentation part 5.9230468 magnetization
Broyden mixing:
rms(total) = 0.20772E-02 rms(broyden)= 0.20767E-02
rms(prec ) = 0.27355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8343
6.9488 3.2060 2.3835 2.3835 1.1509 1.1509 1.0572 1.0572 0.8938 0.8802
0.8802 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21347.17853328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.80384156
PAW double counting = 17611.53009183 -17466.26050340
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2107.03840480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.45732066 eV
energy without entropy = -371.46891649 energy(sigma->0) = -371.46118593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3865574E-02 (-0.2223447E-04)
number of electron 183.9999929 magnetization
augmentation part 5.9230939 magnetization
Broyden mixing:
rms(total) = 0.14821E-02 rms(broyden)= 0.14816E-02
rms(prec ) = 0.18745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8374
7.0808 3.6945 2.3748 2.3748 1.1920 1.1920 0.9905 0.9905 1.0943 1.0009
1.0009 0.9133 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21347.70951881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.79397386
PAW double counting = 17611.48304516 -17466.21183229
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2106.50304160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.46118623 eV
energy without entropy = -371.47278206 energy(sigma->0) = -371.46505151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2103117E-02 (-0.9713134E-05)
number of electron 183.9999929 magnetization
augmentation part 5.9229214 magnetization
Broyden mixing:
rms(total) = 0.10266E-02 rms(broyden)= 0.10262E-02
rms(prec ) = 0.12797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8277
7.4414 3.8303 2.3818 2.3818 1.1234 1.1234 1.2631 1.2631 0.9786 0.9786
0.9755 0.9755 0.8684 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21347.94774969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.79130986
PAW double counting = 17611.82904932 -17466.55857272
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2106.26351356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.46328935 eV
energy without entropy = -371.47488518 energy(sigma->0) = -371.46715462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9061161E-03 (-0.2735419E-05)
number of electron 183.9999929 magnetization
augmentation part 5.9228855 magnetization
Broyden mixing:
rms(total) = 0.65694E-03 rms(broyden)= 0.65665E-03
rms(prec ) = 0.86890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9210
7.8762 4.5362 2.5553 2.5553 1.8800 1.0832 1.0832 1.0677 1.0677 1.2367
1.2367 0.9204 0.9204 0.8603 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21348.09042416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.79085979
PAW double counting = 17611.00818709 -17465.73795951
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2106.12104611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.46419546 eV
energy without entropy = -371.47579129 energy(sigma->0) = -371.46806074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1108883E-02 (-0.6089581E-05)
number of electron 183.9999929 magnetization
augmentation part 5.9229276 magnetization
Broyden mixing:
rms(total) = 0.43459E-03 rms(broyden)= 0.43435E-03
rms(prec ) = 0.53128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9217
8.1636 4.8992 2.6570 2.6570 2.0246 1.1626 1.1626 1.1966 1.1966 0.9719
0.9719 0.9666 0.9666 0.9104 0.9104 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21348.19180070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78906073
PAW double counting = 17609.54460524 -17464.27444394
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2106.01891313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.46530435 eV
energy without entropy = -371.47690018 energy(sigma->0) = -371.46916962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2274022E-03 (-0.7232247E-06)
number of electron 183.9999929 magnetization
augmentation part 5.9229264 magnetization
Broyden mixing:
rms(total) = 0.26627E-03 rms(broyden)= 0.26613E-03
rms(prec ) = 0.34524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9337
8.3160 5.2082 2.7212 2.7212 1.8734 1.1802 1.1802 1.3211 1.3211 1.2952
1.0374 1.0374 0.9507 0.9507 0.9387 0.9387 0.9285 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21348.22463838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78907769
PAW double counting = 17609.38532136 -17464.11517222
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2105.98630763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.46553175 eV
energy without entropy = -371.47712758 energy(sigma->0) = -371.46939703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1765665E-03 (-0.6859016E-06)
number of electron 183.9999929 magnetization
augmentation part 5.9229156 magnetization
Broyden mixing:
rms(total) = 0.22905E-03 rms(broyden)= 0.22890E-03
rms(prec ) = 0.27369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9285
8.4252 5.5599 2.9350 2.4608 2.2137 1.2178 1.2178 1.3930 1.3930 0.9915
0.9915 1.0866 1.0866 1.0836 0.9208 0.9208 0.9449 0.9449 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21348.24792823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78907848
PAW double counting = 17609.52528248 -17464.25512604
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2105.96320245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.46570832 eV
energy without entropy = -371.47730415 energy(sigma->0) = -371.46957359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6816007E-04 (-0.2547986E-06)
number of electron 183.9999929 magnetization
augmentation part 5.9229089 magnetization
Broyden mixing:
rms(total) = 0.16457E-03 rms(broyden)= 0.16452E-03
rms(prec ) = 0.19894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
8.4841 5.7993 3.2750 2.4574 2.3530 1.6426 1.3531 1.3531 1.2476 1.2476
1.0263 1.0263 1.1891 1.1891 0.9301 0.9301 0.9242 0.9242 0.9317 0.8620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21348.26089114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78914033
PAW double counting = 17609.59218826 -17464.32207225
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2105.95032911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.46577648 eV
energy without entropy = -371.47737231 energy(sigma->0) = -371.46964175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7023032E-04 (-0.3156227E-06)
number of electron 183.9999929 magnetization
augmentation part 5.9229045 magnetization
Broyden mixing:
rms(total) = 0.10883E-03 rms(broyden)= 0.10874E-03
rms(prec ) = 0.12750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9949
8.6461 6.2678 3.9743 2.6169 2.3699 2.0855 1.2895 1.2895 1.1561 1.1561
1.2720 1.2720 1.0382 1.0382 0.9337 0.9337 0.9273 0.9273 0.8599 0.9195
0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21348.26916752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78904826
PAW double counting = 17609.41220660 -17464.14205542
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2105.94206607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.46584671 eV
energy without entropy = -371.47744254 energy(sigma->0) = -371.46971198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2856023E-04 (-0.1548452E-06)
number of electron 183.9999929 magnetization
augmentation part 5.9229064 magnetization
Broyden mixing:
rms(total) = 0.92313E-04 rms(broyden)= 0.92286E-04
rms(prec ) = 0.10229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9727
8.6080 6.5011 4.0548 2.5505 2.5505 2.0623 1.2793 1.2793 1.1643 1.1643
1.3182 1.3182 1.0306 1.0306 0.9354 0.9354 0.9326 0.9326 0.9739 0.9739
0.9346 0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21348.27934335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78906023
PAW double counting = 17609.46411659 -17464.19392556
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2105.93197061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.46587527 eV
energy without entropy = -371.47747110 energy(sigma->0) = -371.46974054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8795789E-05 (-0.6074807E-07)
number of electron 183.9999929 magnetization
augmentation part 5.9229064 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14980.43288602
-Hartree energ DENC = -21348.28256322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78911066
PAW double counting = 17609.54555347 -17464.27536722
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2105.92880520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.46588406 eV
energy without entropy = -371.47747989 energy(sigma->0) = -371.46974934
--------------------------------------------------------------------------------------------------------
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 -57.4985 2 -57.5629 3 -57.9768 4 -57.9815 5 -58.5190
6 -58.1111 7 -93.0911 8 -93.4334 9 -93.3184 10 -93.7431
11 -93.4254 12 -93.2304 13 -93.7593 14 -93.2064 15 -93.1260
16 -92.8602 17 -79.4492 18 -79.7207 19 -80.5036 20 -80.2559
21 -79.0290 22 -79.3145 23 -80.2447 24 -80.1100 25 -72.2759
26 -72.6666 27 -72.1273 28 -72.1456 29 -72.2458 30 -72.5161
31 -41.7107 32 -41.5842 33 -43.3617 34 -41.3462 35 -41.3324
36 -41.4393 37 -41.7800 38 -41.8232 39 -41.7561 40 -44.6078
41 -44.5290 42 -40.6884 43 -40.5271 44 -39.1012 45 -40.3451
46 -39.6857 47 -40.0402 48 -43.6665 49 -43.4692 50 -40.4546
51 -42.4273 52 -41.7186 53 -41.3627 54 -42.4453 55 -40.8296
56 -41.2144 57 -40.8653 58 -41.7594 59 -41.7220 60 -41.6189
61 -44.6992 62 -44.7891 63 -39.7853 64 -39.5887 65 -40.0215
66 -39.7677 67 -39.8644 68 -39.9202 69 -42.6955 70 -42.5521
71 -43.5595 72 -43.6808
E-fermi : -4.3597 XC(G=0): -1.0412 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0134 2.00000
2 -24.8237 2.00000
3 -24.4293 2.00000
4 -24.3794 2.00000
5 -24.1246 2.00000
6 -23.5982 2.00000
7 -23.4099 2.00000
8 -22.6091 2.00000
9 -20.9275 2.00000
10 -20.9042 2.00000
11 -20.2092 2.00000
12 -20.1209 2.00000
13 -19.5684 2.00000
14 -17.9167 2.00000
15 -17.2564 2.00000
16 -17.0312 2.00000
17 -16.7717 2.00000
18 -16.6126 2.00000
19 -16.3716 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.176 13.531 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.531 17.992 0.001 0.004 -0.001 -0.004 -0.013 0.003
0.001 0.001 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423
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0.002 0.003 0.005 -0.002 8.423 -0.010 0.003 -18.615
total augmentation occupancy for first ion, spin component: 1
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0.088 -0.064 1.594 -0.005 -0.006 0.138 -0.003 0.006
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4331.86960 4538.79579 6109.75508 494.61173 -552.98289 1047.60548
Hartree 6297.77467 6712.76181 8337.75201 482.72114 -486.72183 1065.69286
E(xc) -716.92273 -717.76724 -717.64284 0.02571 -0.32330 -0.11083
Local -12609.54071-13248.03628-16420.84273 -981.92596 1017.72419 -2116.51521
n-local -54.87650 -55.28598 -53.32828 -2.20708 2.16099 -3.92402
augment 10.07269 10.46593 8.68333 0.02573 1.16556 -0.05339
Kinetic 2712.52299 2713.20803 2695.22657 11.77979 15.81202 -0.15321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3372472 -33.0951893 -27.6341118 5.0310653 -3.1652556 -7.4583270
in kB -2.9083519 -5.8915958 -4.9194164 0.8956288 -0.5634779 -1.3277292
external PRESSURE = -4.5731214 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)
-----------------------------------------------------------------------------------
6.77905 10.49790 5.16236 -0.133099 -0.093464 -0.100509
8.35981 7.87816 4.45320 0.007888 -0.000321 0.029723
4.46158 9.07609 3.68638 -0.072708 -0.006075 -0.062762
19.76670 12.93931 7.04434 -1.895110 0.361574 0.448361
17.05935 11.56430 8.01327 -1.336314 1.470248 1.222556
17.53806 15.53272 6.99926 0.343895 -0.232265 0.081450
8.36369 9.73961 4.52102 0.093783 0.278999 0.382138
5.39772 10.67551 3.95407 -0.013880 -0.313664 0.219562
11.01856 10.69285 5.64822 -1.201802 -1.175634 0.678470
13.24382 9.26162 4.93631 2.428556 1.662613 1.019169
11.50446 8.33969 7.56428 -0.179269 -0.600140 -0.657003
18.33235 11.67090 6.73199 1.640519 -0.785957 -3.590399
19.11526 14.64663 6.31467 0.752630 -0.661276 -0.040165
18.79952 8.44066 6.25558 0.880849 1.377047 0.131233
16.78971 6.43756 5.19894 -0.366792 1.067890 -0.019365
16.64216 7.35492 8.12011 0.499117 -0.105476 1.010874
8.77977 10.35136 3.04465 -0.477751 0.211119 -0.263123
9.43970 10.27552 5.66947 -0.409669 -0.230025 0.274486
6.14185 11.22321 2.56736 -0.468526 0.457535 -0.845218
4.34270 11.87126 4.39342 -1.005570 0.050359 0.323616
17.53742 11.82085 5.19784 1.298848 2.114708 -1.166804
18.83573 10.08643 6.66410 0.110671 -1.285403 -0.153924
18.88288 14.35719 4.66876 0.174451 -0.174541 0.665074
20.46850 15.64845 6.49949 -0.714205 -0.563090 -0.958601
11.97488 9.28998 6.06521 -1.897226 -0.258016 1.614115
10.66839 9.13769 8.89617 1.660478 -1.320774 -1.155945
12.96247 11.31784 4.35595 4.708606 -2.823716 1.553510
17.38710 7.46891 6.56099 -0.161175 -0.314813 -1.073639
17.74622 7.72904 9.41481 1.080607 -0.154717 0.414021
17.81741 5.19618 4.61369 -1.317155 0.980101 -0.056190
6.45418 9.92772 6.04739 -0.061201 -0.012307 0.008329
7.05662 11.50464 5.51938 -0.003400 -0.014617 -0.026841
8.02910 10.82121 2.59556 0.405650 -0.245003 0.224101
8.19684 7.41116 5.43518 -0.011607 0.034982 0.015264
9.30897 7.49586 4.05076 0.021963 0.015499 -0.019758
7.55856 7.55219 3.77630 -0.049046 -0.111716 -0.059613
3.66257 9.20742 2.94080 -0.016178 -0.040060 -0.031897
3.98933 8.73741 4.62210 -0.002081 0.005664 0.018144
5.11442 8.26015 3.34003 0.011157 0.054563 -0.012595
5.55842 11.65667 1.89643 0.534298 -0.360530 0.554136
3.47903 11.59302 4.77624 0.637151 0.240775 -0.290594
11.45931 11.10616 4.24497 -1.773165 0.114769 -0.909199
11.16471 11.91285 6.61212 -0.152524 -0.515068 0.177129
14.49675 9.01155 6.06868 -1.073873 0.349621 -1.839233
13.51610 8.17509 3.78301 -0.627311 1.156216 0.802925
10.52333 7.22687 7.04875 0.661974 0.809886 0.478213
12.76973 7.70410 8.14769 -0.492055 0.386796 -0.338695
9.77592 9.49602 8.70833 -1.835336 0.602953 -0.389710
11.14944 9.76685 9.50425 0.648175 0.495457 0.523171
14.19290 11.20155 4.50099 -2.342219 1.165107 -0.749533
11.81509 11.97661 5.26343 2.475339 0.022708 -1.154720
19.22220 12.90996 8.06729 1.958849 0.667567 -0.200532
20.94129 12.84200 7.00032 -2.438225 -0.065108 0.217534
17.89208 12.47727 4.42300 -0.868144 -1.894031 2.931914
17.40821 12.23344 9.23731 -1.351211 -2.555070 -3.635150
17.03315 10.31594 7.85145 -0.798410 3.263683 1.447004
16.15486 12.18660 7.42249 1.684362 -1.833166 2.051050
17.49883 16.54698 6.55916 0.142476 -0.116086 -0.034360
17.58256 15.67286 8.09441 0.045823 -0.058584 -0.078449
16.55564 15.07108 6.77139 0.448289 -0.156602 -0.046543
19.02565 15.08466 4.05649 0.050558 0.408208 -0.261398
20.40702 16.20018 7.27285 0.091426 0.733744 0.791458
19.08095 8.34338 4.76232 -0.119427 -0.103607 0.442499
19.97386 7.99625 7.08681 -0.211649 -0.258299 -0.264400
15.51460 5.80195 5.69635 0.305245 0.136101 -0.029635
16.52530 7.34058 3.98847 0.127451 -0.408275 0.559884
15.58744 8.35601 8.38411 -0.276562 0.135782 -0.223982
16.11492 5.96171 8.29509 0.043027 0.118780 -0.070641
17.87366 8.73088 9.66895 -0.019103 -0.985663 -0.127154
18.59576 7.14595 9.66472 -1.279021 0.997728 -0.469592
18.52738 5.41551 3.96563 1.029132 0.382272 -1.025960
18.08688 4.44541 5.18017 0.448757 -1.497895 1.122718
-----------------------------------------------------------------------------------
total drift: 0.005421 0.011240 0.001268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -371.4658840623 eV
energy without entropy= -371.4774798926 energy(sigma->0) = -371.46974934
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.673 1.504 0.013 2.190
2 0.672 1.508 0.017 2.197
3 0.672 1.504 0.017 2.193
4 0.658 1.391 0.011 2.061
5 0.654 1.326 0.011 1.990
6 0.669 1.477 0.017 2.162
7 0.671 0.966 0.333 1.970
8 0.675 0.976 0.331 1.982
9 0.666 0.995 0.312 1.973
10 0.684 0.832 0.167 1.682
11 0.670 0.908 0.192 1.770
12 0.672 0.914 0.309 1.895
13 0.665 0.898 0.279 1.843
14 0.668 0.924 0.250 1.842
15 0.675 0.952 0.220 1.847
16 0.680 0.983 0.240 1.903
17 1.245 2.942 0.010 4.196
18 1.242 2.967 0.006 4.215
19 1.243 2.944 0.010 4.197
20 1.246 2.940 0.010 4.196
21 1.246 2.873 0.007 4.125
22 1.235 2.954 0.004 4.193
23 1.244 2.946 0.010 4.200
24 1.249 2.938 0.011 4.198
25 0.975 2.180 0.007 3.161
26 0.970 2.240 0.016 3.226
27 1.092 1.805 0.008 2.905
28 0.975 2.181 0.006 3.162
29 0.958 2.199 0.012 3.169
30 0.967 2.276 0.016 3.259
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.144 0.006 0.000 0.150
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 0.162 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 0.149 0.005 0.000 0.154
41 0.150 0.005 0.000 0.156
42 0.136 0.002 0.000 0.137
43 0.142 0.001 0.000 0.143
44 0.132 0.000 0.000 0.132
45 0.135 0.000 0.000 0.136
46 0.143 0.001 0.000 0.143
47 0.145 0.001 0.000 0.146
48 0.172 0.005 0.000 0.177
49 0.166 0.004 0.000 0.171
50 0.128 0.002 0.000 0.130
51 0.112 0.002 0.000 0.114
52 0.151 0.002 0.000 0.153
53 0.141 0.002 0.000 0.143
54 0.126 0.004 0.000 0.129
55 0.116 0.001 0.000 0.116
56 0.131 0.001 0.000 0.133
57 0.135 0.001 0.000 0.136
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.157 0.006 0.000 0.163
62 0.161 0.006 0.000 0.168
63 0.148 0.001 0.000 0.149
64 0.151 0.001 0.000 0.151
65 0.149 0.001 0.000 0.150
66 0.146 0.001 0.000 0.147
67 0.153 0.001 0.000 0.154
68 0.151 0.001 0.000 0.151
69 0.154 0.004 0.000 0.158
70 0.150 0.003 0.000 0.154
71 0.169 0.005 0.000 0.174
72 0.172 0.005 0.000 0.177
--------------------------------------------------
tot 32.89 54.54 2.86 90.29
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 622.298
User time (sec): 552.998
System time (sec): 69.299
Elapsed time (sec): 623.485
Maximum memory used (kb): 1292336.
Average memory used (kb): N/A
Minor page faults: 337441
Major page faults: 0
Voluntary context switches: 11521