iterations/neb0_image09_iter72_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 13:34:51
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 0.223 0.525 0.338- 31 1.11 32 1.12 7 1.89 8 1.89
2 0.273 0.396 0.288- 36 1.07 34 1.08 35 1.09 7 1.82
3 0.143 0.455 0.238- 37 1.11 38 1.11 39 1.11 8 1.89
4 0.624 0.664 0.479- 52 1.26 13 1.70 12 2.01
5 0.529 0.590 0.466- 27 1.56 12 2.04
6 0.588 0.779 0.477- 58 1.06 60 1.06 59 1.10 13 1.56
7 0.277 0.487 0.298- 17 1.64 18 1.76 2 1.82 1 1.89
8 0.175 0.534 0.257- 19 1.69 20 1.69 3 1.89 1 1.89
9 0.377 0.548 0.375- 43 1.39 25 1.69 18 1.74
10 0.468 0.483 0.380- 45 1.29 27 1.72 25 1.82
11 0.381 0.421 0.500- 46 1.60 47 1.61 26 1.78 25 2.04
12 0.596 0.577 0.439- 22 1.58 4 2.01 21 2.03 5 2.04
13 0.625 0.740 0.428- 6 1.56 4 1.70 24 1.71 23 1.75
14 0.627 0.416 0.424- 64 1.52 63 1.53 28 1.72 22 1.82
15 0.565 0.322 0.355- 65 1.43 66 1.51 28 1.63 30 1.68
16 0.559 0.371 0.548- 67 1.44 68 1.49 29 1.70 28 1.76
17 0.288 0.523 0.202- 33 0.96 7 1.64
18 0.328 0.504 0.350- 9 1.74 7 1.76
19 0.199 0.559 0.160- 40 0.95 8 1.69
20 0.138 0.595 0.281- 41 0.95 8 1.69
21 0.607 0.580 0.305- 54 0.99 12 2.03
22 0.606 0.500 0.439- 12 1.58 14 1.82
23 0.633 0.709 0.320- 61 0.98 13 1.75
24 0.680 0.748 0.453- 62 1.15 13 1.71
25 0.411 0.488 0.418- 9 1.69 10 1.82 11 2.04
26 0.351 0.466 0.584- 49 1.06 48 1.13 11 1.78
27 0.487 0.548 0.445- 51 0.80 5 1.56 10 1.72
28 0.580 0.368 0.439- 15 1.63 14 1.72 16 1.76
29 0.593 0.387 0.636- 70 0.97 69 1.06 16 1.70
30 0.600 0.261 0.319- 72 1.00 71 1.01 15 1.68
31 0.209 0.497 0.396- 1 1.11
32 0.228 0.577 0.362- 1 1.12
33 0.264 0.542 0.169- 17 0.96
34 0.269 0.373 0.353- 2 1.08
35 0.305 0.378 0.262- 2 1.09
36 0.248 0.378 0.245- 2 1.07
37 0.116 0.459 0.187- 3 1.11
38 0.128 0.436 0.300- 3 1.11
39 0.166 0.416 0.214- 3 1.11
40 0.182 0.583 0.118- 19 0.95
41 0.111 0.585 0.308- 20 0.95
42 0.399 0.586 0.281-
43 0.366 0.599 0.434- 9 1.39
44 0.477 0.402 0.435-
45 0.466 0.494 0.295- 10 1.29
46 0.349 0.371 0.445- 11 1.60
47 0.426 0.385 0.534- 11 1.61
48 0.316 0.473 0.562- 26 1.13
49 0.375 0.489 0.627- 26 1.06
50 0.513 0.541 0.334- 56 0.71
51 0.504 0.534 0.481- 27 0.80
52 0.616 0.635 0.552- 4 1.26
53 0.656 0.593 0.432-
54 0.614 0.628 0.296- 21 0.99
55 0.513 0.551 0.534-
56 0.520 0.555 0.375- 50 0.71
57 0.529 0.662 0.458-
58 0.590 0.826 0.446- 6 1.06
59 0.591 0.782 0.550- 6 1.10
60 0.559 0.750 0.461- 6 1.06
61 0.641 0.752 0.293- 23 0.98
62 0.683 0.799 0.489- 24 1.15
63 0.641 0.422 0.326- 14 1.53
64 0.669 0.404 0.480- 14 1.52
65 0.525 0.294 0.388- 15 1.43
66 0.556 0.366 0.275- 15 1.51
67 0.521 0.416 0.545- 16 1.44
68 0.543 0.301 0.559- 16 1.49
69 0.601 0.437 0.652- 29 1.06
70 0.619 0.358 0.644- 29 0.97
71 0.624 0.272 0.273- 30 1.01
72 0.608 0.223 0.359- 30 1.00
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)
0.222966650 0.524630410 0.338291010
0.273384260 0.396221110 0.288383070
0.142752000 0.454677520 0.237755420
0.623583090 0.663561260 0.478977480
0.529359320 0.589842570 0.466213950
0.587556120 0.778548620 0.477126360
0.277116460 0.486801950 0.297726470
0.175299040 0.534067140 0.256548150
0.377179250 0.548002040 0.374731520
0.468464090 0.482570910 0.380045300
0.381347760 0.420586950 0.500478470
0.595558650 0.577481740 0.438976800
0.625174940 0.739564370 0.427757100
0.627167500 0.415837420 0.423742210
0.565370900 0.322095540 0.354580620
0.558800240 0.371281190 0.548090110
0.288034110 0.522648220 0.201830530
0.328402950 0.504250340 0.350427770
0.198907560 0.559357370 0.160342570
0.138400760 0.595483810 0.280873820
0.607171920 0.580202990 0.305459710
0.605719940 0.500118880 0.438734570
0.633119570 0.708610220 0.319666070
0.680308770 0.747991370 0.453134490
0.410813150 0.488368820 0.417969950
0.351375320 0.465525070 0.583805090
0.486880940 0.548070090 0.445054130
0.580422380 0.367601910 0.439420210
0.593171870 0.387272190 0.635929510
0.599788090 0.261438560 0.319106010
0.208773860 0.497085900 0.396090960
0.228186640 0.577349600 0.361599610
0.263687800 0.541651150 0.169133010
0.268712950 0.372574630 0.352761000
0.305004560 0.377772480 0.261751050
0.247629710 0.378436340 0.244658100
0.116123310 0.459445380 0.187243560
0.127720310 0.436077850 0.300376430
0.166213800 0.415606590 0.214449400
0.181622830 0.583089370 0.117502260
0.110955530 0.584716160 0.308454650
0.399271800 0.586306090 0.280936260
0.365549160 0.598585190 0.433803690
0.477190570 0.401604710 0.435414500
0.466138790 0.493920090 0.295327760
0.349485730 0.371331540 0.445317050
0.426497270 0.385373820 0.533855620
0.315722670 0.472514000 0.562238210
0.374840260 0.489281860 0.626593100
0.512614830 0.541429060 0.333695520
0.504234960 0.533657440 0.481155680
0.615656800 0.635134720 0.552372060
0.655623470 0.592725140 0.432058040
0.614391590 0.628045650 0.296412460
0.512750590 0.550752620 0.533648650
0.520099460 0.554931400 0.374703450
0.528804040 0.662498520 0.458032500
0.590172460 0.825872900 0.445899800
0.591356250 0.781787990 0.549661280
0.558897120 0.750225660 0.460513880
0.640655520 0.752168630 0.293185390
0.682940500 0.798852550 0.488581780
0.641445750 0.422015690 0.326486770
0.668563180 0.404045520 0.479652600
0.524665240 0.294151570 0.388107480
0.556329070 0.366209630 0.274626300
0.521260310 0.416178680 0.545109160
0.542656240 0.301151800 0.558610120
0.601106630 0.437473110 0.651612040
0.618522320 0.357541400 0.644446960
0.623688570 0.271542700 0.273255280
0.608317780 0.223477180 0.359296260
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)
0.22296665 0.52463041 0.33829101
0.27338426 0.39622111 0.28838307
0.14275200 0.45467752 0.23775542
0.62358309 0.66356126 0.47897748
0.52935932 0.58984257 0.46621395
0.58755612 0.77854862 0.47712636
0.27711646 0.48680195 0.29772647
0.17529904 0.53406714 0.25654815
0.37717925 0.54800204 0.37473152
0.46846409 0.48257091 0.38004530
0.38134776 0.42058695 0.50047847
0.59555865 0.57748174 0.43897680
0.62517494 0.73956437 0.42775710
0.62716750 0.41583742 0.42374221
0.56537090 0.32209554 0.35458062
0.55880024 0.37128119 0.54809011
0.28803411 0.52264822 0.20183053
0.32840295 0.50425034 0.35042777
0.19890756 0.55935737 0.16034257
0.13840076 0.59548381 0.28087382
0.60717192 0.58020299 0.30545971
0.60571994 0.50011888 0.43873457
0.63311957 0.70861022 0.31966607
0.68030877 0.74799137 0.45313449
0.41081315 0.48836882 0.41796995
0.35137532 0.46552507 0.58380509
0.48688094 0.54807009 0.44505413
0.58042238 0.36760191 0.43942021
0.59317187 0.38727219 0.63592951
0.59978809 0.26143856 0.31910601
0.20877386 0.49708590 0.39609096
0.22818664 0.57734960 0.36159961
0.26368780 0.54165115 0.16913301
0.26871295 0.37257463 0.35276100
0.30500456 0.37777248 0.26175105
0.24762971 0.37843634 0.24465810
0.11612331 0.45944538 0.18724356
0.12772031 0.43607785 0.30037643
0.16621380 0.41560659 0.21444940
0.18162283 0.58308937 0.11750226
0.11095553 0.58471616 0.30845465
0.39927180 0.58630609 0.28093626
0.36554916 0.59858519 0.43380369
0.47719057 0.40160471 0.43541450
0.46613879 0.49392009 0.29532776
0.34948573 0.37133154 0.44531705
0.42649727 0.38537382 0.53385562
0.31572267 0.47251400 0.56223821
0.37484026 0.48928186 0.62659310
0.51261483 0.54142906 0.33369552
0.50423496 0.53365744 0.48115568
0.61565680 0.63513472 0.55237206
0.65562347 0.59272514 0.43205804
0.61439159 0.62804565 0.29641246
0.51275059 0.55075262 0.53364865
0.52009946 0.55493140 0.37470345
0.52880404 0.66249852 0.45803250
0.59017246 0.82587290 0.44589980
0.59135625 0.78178799 0.54966128
0.55889712 0.75022566 0.46051388
0.64065552 0.75216863 0.29318539
0.68294050 0.79885255 0.48858178
0.64144575 0.42201569 0.32648677
0.66856318 0.40404552 0.47965260
0.52466524 0.29415157 0.38810748
0.55632907 0.36620963 0.27462630
0.52126031 0.41617868 0.54510916
0.54265624 0.30115180 0.55861012
0.60110663 0.43747311 0.65161204
0.61852232 0.35754140 0.64444696
0.62368857 0.27154270 0.27325528
0.60831778 0.22347718 0.35929626
position of ions in cartesian coordinates (Angst):
6.68899950 10.49260820 5.07436515
8.20152780 7.92442220 4.32574605
4.28256000 9.09355040 3.56633130
18.70749270 13.27122520 7.18466220
15.88077960 11.79685140 6.99320925
17.62668360 15.57097240 7.15689540
8.31349380 9.73603900 4.46589705
5.25897120 10.68134280 3.84822225
11.31537750 10.96004080 5.62097280
14.05392270 9.65141820 5.70067950
11.44043280 8.41173900 7.50717705
17.86675950 11.54963480 6.58465200
18.75524820 14.79128740 6.41635650
18.81502500 8.31674840 6.35613315
16.96112700 6.44191080 5.31870930
16.76400720 7.42562380 8.22135165
8.64102330 10.45296440 3.02745795
9.85208850 10.08500680 5.25641655
5.96722680 11.18714740 2.40513855
4.15202280 11.90967620 4.21310730
18.21515760 11.60405980 4.58189565
18.17159820 10.00237760 6.58101855
18.99358710 14.17220440 4.79499105
20.40926310 14.95982740 6.79701735
12.32439450 9.76737640 6.26954925
10.54125960 9.31050140 8.75707635
14.60642820 10.96140180 6.67581195
17.41267140 7.35203820 6.59130315
17.79515610 7.74544380 9.53894265
17.99364270 5.22877120 4.78659015
6.26321580 9.94171800 5.94136440
6.84559920 11.54699200 5.42399415
7.91063400 10.83302300 2.53699515
8.06138850 7.45149260 5.29141500
9.15013680 7.55544960 3.92626575
7.42889130 7.56872680 3.66987150
3.48369930 9.18890760 2.80865340
3.83160930 8.72155700 4.50564645
4.98641400 8.31213180 3.21674100
5.44868490 11.66178740 1.76253390
3.32866590 11.69432320 4.62681975
11.97815400 11.72612180 4.21404390
10.96647480 11.97170380 6.50705535
14.31571710 8.03209420 6.53121750
13.98416370 9.87840180 4.42991640
10.48457190 7.42663080 6.67975575
12.79491810 7.70747640 8.00783430
9.47168010 9.45028000 8.43357315
11.24520780 9.78563720 9.39889650
15.37844490 10.82858120 5.00543280
15.12704880 10.67314880 7.21733520
18.46970400 12.70269440 8.28558090
19.66870410 11.85450280 6.48087060
18.43174770 12.56091300 4.44618690
15.38251770 11.01505240 8.00472975
15.60298380 11.09862800 5.62055175
15.86412120 13.24997040 6.87048750
17.70517380 16.51745800 6.68849700
17.74068750 15.63575980 8.24491920
16.76691360 15.00451320 6.90770820
19.21966560 15.04337260 4.39778085
20.48821500 15.97705100 7.32872670
19.24337250 8.44031380 4.89730155
20.05689540 8.08091040 7.19478900
15.73995720 5.88303140 5.82161220
16.68987210 7.32419260 4.11939450
15.63780930 8.32357360 8.17663740
16.27968720 6.02303600 8.37915180
18.03319890 8.74946220 9.77418060
18.55566960 7.15082800 9.66670440
18.71065710 5.43085400 4.09882920
18.24953340 4.46954360 5.38944390
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2384
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1443199E+04 (-0.4417812E+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 = 15736.99401990
-Hartree energ DENC = -21270.50447315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98566236
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.08007105
eigenvalues EBANDS = -1093.04652066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.19856958 eV
energy without entropy = 1443.27864063 energy(sigma->0) = 1443.22525993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1192515E+04 (-0.1122184E+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 = 15736.99401990
-Hartree energ DENC = -21270.50447315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98566236
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01535155
eigenvalues EBANDS = -2285.62614741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 250.68366234 eV
energy without entropy = 250.69901388 energy(sigma->0) = 250.68877952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5760701E+03 (-0.5686503E+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 = 15736.99401990
-Hartree energ DENC = -21270.50447315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98566236
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159648
eigenvalues EBANDS = -2861.72323837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.38648059 eV
energy without entropy = -325.39807708 energy(sigma->0) = -325.39034609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7830103E+02 (-0.7764068E+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 = 15736.99401990
-Hartree energ DENC = -21270.50447315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98566236
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01586386
eigenvalues EBANDS = -2940.02853628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.68751113 eV
energy without entropy = -403.70337499 energy(sigma->0) = -403.69279909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2116600E+01 (-0.2103649E+01)
number of electron 183.9999940 magnetization
augmentation part 8.1092731 magnetization
Broyden mixing:
rms(total) = 0.42354E+01 rms(broyden)= 0.42327E+01
rms(prec ) = 0.43986E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -21270.50447315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98566236
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01855782
eigenvalues EBANDS = -2942.14782975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.80411065 eV
energy without entropy = -405.82266846 energy(sigma->0) = -405.81029659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4529914E+02 (-0.1461313E+02)
number of electron 183.9999945 magnetization
augmentation part 6.0924895 magnetization
Broyden mixing:
rms(total) = 0.20715E+01 rms(broyden)= 0.20706E+01
rms(prec ) = 0.21090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -21698.20869644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.20638639
PAW double counting = 9912.92877040 -9767.21305999
entropy T*S EENTRO = 0.01215739
eigenvalues EBANDS = -2488.46625596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.50497271 eV
energy without entropy = -360.51713010 energy(sigma->0) = -360.50902517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3108700E+01 (-0.1341150E+01)
number of electron 183.9999943 magnetization
augmentation part 5.8645895 magnetization
Broyden mixing:
rms(total) = 0.10611E+01 rms(broyden)= 0.10608E+01
rms(prec ) = 0.10877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
1.2458 1.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -21818.11307736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.70930379
PAW double counting = 14319.93548337 -14174.65115035
entropy T*S EENTRO = 0.01160095
eigenvalues EBANDS = -2371.52415892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.39627302 eV
energy without entropy = -357.40787397 energy(sigma->0) = -357.40014000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1517897E+01 (-0.2280990E+00)
number of electron 183.9999944 magnetization
augmentation part 5.9421049 magnetization
Broyden mixing:
rms(total) = 0.44403E+00 rms(broyden)= 0.44398E+00
rms(prec ) = 0.46431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
2.2209 1.0569 1.0569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -21892.72204693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.42135951
PAW double counting = 16483.88816319 -16338.82526844
entropy T*S EENTRO = 0.01161441
eigenvalues EBANDS = -2298.88792311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.87837588 eV
energy without entropy = -355.88999029 energy(sigma->0) = -355.88224735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5933975E+00 (-0.7124168E-01)
number of electron 183.9999943 magnetization
augmentation part 5.8982979 magnetization
Broyden mixing:
rms(total) = 0.11042E+00 rms(broyden)= 0.11031E+00
rms(prec ) = 0.13110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
2.2605 0.9922 0.9922 1.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -21975.81502153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.24910283
PAW double counting = 18080.49847303 -17935.70102750
entropy T*S EENTRO = 0.01161628
eigenvalues EBANDS = -2218.76384699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.28497839 eV
energy without entropy = -355.29659467 energy(sigma->0) = -355.28885048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7003434E-01 (-0.1422953E-01)
number of electron 183.9999944 magnetization
augmentation part 5.8915889 magnetization
Broyden mixing:
rms(total) = 0.75461E-01 rms(broyden)= 0.75432E-01
rms(prec ) = 0.93607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
2.1815 1.5616 1.0636 1.0636 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -21998.68198255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.78082265
PAW double counting = 18169.27932371 -18024.42206226
entropy T*S EENTRO = 0.01160414
eigenvalues EBANDS = -2196.41837523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.21494405 eV
energy without entropy = -355.22654819 energy(sigma->0) = -355.21881210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3922354E-01 (-0.3339457E-02)
number of electron 183.9999944 magnetization
augmentation part 5.8954658 magnetization
Broyden mixing:
rms(total) = 0.42395E-01 rms(broyden)= 0.42386E-01
rms(prec ) = 0.60774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
2.2722 2.2722 0.9664 0.9664 1.0189 1.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22016.86255577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.04424822
PAW double counting = 18153.39073008 -18008.46238043
entropy T*S EENTRO = 0.01160363
eigenvalues EBANDS = -2178.53309174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.17572051 eV
energy without entropy = -355.18732414 energy(sigma->0) = -355.17958839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2846784E-01 (-0.1905063E-02)
number of electron 183.9999944 magnetization
augmentation part 5.8890810 magnetization
Broyden mixing:
rms(total) = 0.23530E-01 rms(broyden)= 0.23520E-01
rms(prec ) = 0.38364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
2.7439 2.5687 1.1452 1.1452 0.9295 0.9596 0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22040.33438437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.43817449
PAW double counting = 18159.94874078 -18014.97113756
entropy T*S EENTRO = 0.01160548
eigenvalues EBANDS = -2155.47597698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.14725267 eV
energy without entropy = -355.15885815 energy(sigma->0) = -355.15112116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2612541E-02 (-0.1855798E-02)
number of electron 183.9999944 magnetization
augmentation part 5.8874230 magnetization
Broyden mixing:
rms(total) = 0.16247E-01 rms(broyden)= 0.16239E-01
rms(prec ) = 0.25361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
2.9468 2.5423 1.2732 1.2732 0.9352 0.9352 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22059.28042203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.65107200
PAW double counting = 18134.29864507 -17989.27956909
entropy T*S EENTRO = 0.01160445
eigenvalues EBANDS = -2136.78169603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.14464013 eV
energy without entropy = -355.15624458 energy(sigma->0) = -355.14850828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1372721E-01 (-0.9370166E-03)
number of electron 183.9999944 magnetization
augmentation part 5.8851943 magnetization
Broyden mixing:
rms(total) = 0.11647E-01 rms(broyden)= 0.11635E-01
rms(prec ) = 0.17298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
3.6177 2.4559 1.6311 1.0383 1.0383 1.1172 1.0150 0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22071.07319953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.74249895
PAW double counting = 18118.50036365 -17973.47205733
entropy T*S EENTRO = 0.01160372
eigenvalues EBANDS = -2125.10330230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.15836734 eV
energy without entropy = -355.16997107 energy(sigma->0) = -355.16223525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1118982E-01 (-0.3504993E-03)
number of electron 183.9999944 magnetization
augmentation part 5.8851447 magnetization
Broyden mixing:
rms(total) = 0.67171E-02 rms(broyden)= 0.67126E-02
rms(prec ) = 0.10304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6905
4.9832 2.6106 2.2687 1.0179 1.0179 1.1180 1.1180 0.9517 0.9095 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22080.47319943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.80611380
PAW double counting = 18111.06001011 -17966.02080226
entropy T*S EENTRO = 0.01160300
eigenvalues EBANDS = -2115.78900788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.16955717 eV
energy without entropy = -355.18116016 energy(sigma->0) = -355.17342483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9470587E-02 (-0.2035031E-03)
number of electron 183.9999944 magnetization
augmentation part 5.8846026 magnetization
Broyden mixing:
rms(total) = 0.47682E-02 rms(broyden)= 0.47665E-02
rms(prec ) = 0.66553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
5.5472 2.5721 2.3020 1.1701 1.1701 1.1916 1.0588 1.0588 0.9075 0.9323
0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22086.85815417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.83761035
PAW double counting = 18105.84949611 -17960.80790784
entropy T*S EENTRO = 0.01160259
eigenvalues EBANDS = -2109.44740028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.17902775 eV
energy without entropy = -355.19063034 energy(sigma->0) = -355.18289528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9095625E-02 (-0.9757664E-04)
number of electron 183.9999944 magnetization
augmentation part 5.8846764 magnetization
Broyden mixing:
rms(total) = 0.43183E-02 rms(broyden)= 0.43161E-02
rms(prec ) = 0.54343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7421
5.8857 2.7328 2.4955 1.7033 1.2165 1.2165 0.9448 0.9448 0.9900 0.9900
0.8926 0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22089.04090256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.83889672
PAW double counting = 18109.45152630 -17964.41009759
entropy T*S EENTRO = 0.01160277
eigenvalues EBANDS = -2107.27487452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.18812338 eV
energy without entropy = -355.19972615 energy(sigma->0) = -355.19199097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9309066E-02 (-0.6379304E-04)
number of electron 183.9999944 magnetization
augmentation part 5.8842992 magnetization
Broyden mixing:
rms(total) = 0.22431E-02 rms(broyden)= 0.22423E-02
rms(prec ) = 0.29300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
6.7328 3.2606 2.5279 2.2002 1.0292 1.0292 1.1609 1.1609 0.9315 0.9493
0.9493 0.8741 0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22090.55569313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.83274676
PAW double counting = 18117.68476091 -17972.64585532
entropy T*S EENTRO = 0.01160296
eigenvalues EBANDS = -2105.76072012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.19743244 eV
energy without entropy = -355.20903540 energy(sigma->0) = -355.20130010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3955507E-02 (-0.2808397E-04)
number of electron 183.9999944 magnetization
augmentation part 5.8847253 magnetization
Broyden mixing:
rms(total) = 0.20020E-02 rms(broyden)= 0.20010E-02
rms(prec ) = 0.23569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8449
7.2213 3.7219 2.4061 2.1723 1.3060 1.1992 1.1992 0.9573 1.0024 1.0024
0.9022 0.9022 0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22091.18049737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.82438583
PAW double counting = 18118.98954217 -17973.94949821
entropy T*S EENTRO = 0.01160293
eigenvalues EBANDS = -2105.13264880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20138795 eV
energy without entropy = -355.21299088 energy(sigma->0) = -355.20525559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2102589E-02 (-0.1012235E-04)
number of electron 183.9999944 magnetization
augmentation part 5.8847012 magnetization
Broyden mixing:
rms(total) = 0.13072E-02 rms(broyden)= 0.13067E-02
rms(prec ) = 0.15502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8286
7.3892 3.8986 2.3433 2.3433 1.4776 0.9554 0.9554 1.2125 1.0149 1.0149
1.0768 1.0768 0.8834 0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22091.38224937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.82019674
PAW double counting = 18118.97688725 -17973.93665138
entropy T*S EENTRO = 0.01160282
eigenvalues EBANDS = -2104.92900210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20349054 eV
energy without entropy = -355.21509336 energy(sigma->0) = -355.20735815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1036431E-02 (-0.3558038E-05)
number of electron 183.9999944 magnetization
augmentation part 5.8846034 magnetization
Broyden mixing:
rms(total) = 0.67862E-03 rms(broyden)= 0.67830E-03
rms(prec ) = 0.90197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
7.7517 4.4864 2.5046 2.5046 1.8889 1.2325 1.2325 1.0625 1.0625 1.0098
1.0098 0.9238 0.8977 0.8977 0.9417 0.9417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22091.48752253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.81896069
PAW double counting = 18118.44870911 -17973.40821392
entropy T*S EENTRO = 0.01160288
eigenvalues EBANDS = -2104.82378870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20452697 eV
energy without entropy = -355.21612985 energy(sigma->0) = -355.20839460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1079654E-02 (-0.5955043E-05)
number of electron 183.9999944 magnetization
augmentation part 5.8845045 magnetization
Broyden mixing:
rms(total) = 0.60716E-03 rms(broyden)= 0.60678E-03
rms(prec ) = 0.70593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
7.8014 4.7307 2.5830 2.5830 1.6418 1.6418 0.9729 0.9729 1.0275 1.0275
1.0939 1.0300 1.0300 0.9160 0.9160 0.8843 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22091.61740170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.81855087
PAW double counting = 18117.92781559 -17972.88721759
entropy T*S EENTRO = 0.01160296
eigenvalues EBANDS = -2104.69468225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20560663 eV
energy without entropy = -355.21720958 energy(sigma->0) = -355.20947428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2592866E-03 (-0.4800084E-06)
number of electron 183.9999944 magnetization
augmentation part 5.8845108 magnetization
Broyden mixing:
rms(total) = 0.38901E-03 rms(broyden)= 0.38898E-03
rms(prec ) = 0.47278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
8.2422 5.1906 2.8949 2.5438 2.0127 2.0127 0.9902 0.9902 1.0401 1.0401
1.1239 1.1239 1.0094 1.0094 0.9640 0.9203 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22091.63813671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.81823759
PAW double counting = 18117.53730651 -17972.49664466
entropy T*S EENTRO = 0.01160294
eigenvalues EBANDS = -2104.67395708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20586591 eV
energy without entropy = -355.21746885 energy(sigma->0) = -355.20973356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2892805E-03 (-0.1715045E-05)
number of electron 183.9999944 magnetization
augmentation part 5.8845974 magnetization
Broyden mixing:
rms(total) = 0.26456E-03 rms(broyden)= 0.26424E-03
rms(prec ) = 0.30855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9107
8.3667 5.4323 3.0500 2.4636 1.9850 1.9850 1.0338 1.0338 0.9626 0.9626
1.2003 1.2003 0.9599 0.9599 0.9904 0.9904 0.9613 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22091.68010754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.81802115
PAW double counting = 18117.08264064 -17972.04186484
entropy T*S EENTRO = 0.01160293
eigenvalues EBANDS = -2104.63217304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20615519 eV
energy without entropy = -355.21775813 energy(sigma->0) = -355.21002284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6829583E-04 (-0.1747146E-06)
number of electron 183.9999944 magnetization
augmentation part 5.8845552 magnetization
Broyden mixing:
rms(total) = 0.17281E-03 rms(broyden)= 0.17274E-03
rms(prec ) = 0.21068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
8.4543 5.6630 3.3161 2.5060 2.2693 1.5027 1.5027 1.4869 1.1490 1.1490
0.9591 0.9591 1.0618 1.0618 0.9522 0.9522 0.9155 0.9155 0.8827 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22091.69407039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.81832042
PAW double counting = 18117.16292558 -17972.12227866
entropy T*S EENTRO = 0.01160295
eigenvalues EBANDS = -2104.61844889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20622349 eV
energy without entropy = -355.21782644 energy(sigma->0) = -355.21009114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8027027E-04 (-0.3425332E-06)
number of electron 183.9999944 magnetization
augmentation part 5.8845206 magnetization
Broyden mixing:
rms(total) = 0.16656E-03 rms(broyden)= 0.16642E-03
rms(prec ) = 0.18523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9250
8.5230 5.9590 3.5436 2.4392 2.4392 1.8056 1.8056 1.0705 1.0705 0.9435
0.9435 1.1087 1.1087 1.0004 1.0004 0.9993 0.9553 0.9654 0.9654 0.8890
0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22091.70638508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.81830446
PAW double counting = 18117.17322292 -17972.13260781
entropy T*S EENTRO = 0.01160297
eigenvalues EBANDS = -2104.60616671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20630376 eV
energy without entropy = -355.21790673 energy(sigma->0) = -355.21017141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2928434E-04 (-0.9888646E-07)
number of electron 183.9999944 magnetization
augmentation part 5.8845274 magnetization
Broyden mixing:
rms(total) = 0.12580E-03 rms(broyden)= 0.12578E-03
rms(prec ) = 0.13869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9561
8.5099 6.3921 3.8730 2.5738 2.5738 1.9490 1.9490 1.1445 1.1445 1.2624
1.2624 0.9518 0.9518 1.0315 1.0315 0.9740 0.9740 0.9037 0.9037 0.9530
0.8629 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22091.71005852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.81819199
PAW double counting = 18117.21542599 -17972.17477947
entropy T*S EENTRO = 0.01160296
eigenvalues EBANDS = -2104.60244150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20633304 eV
energy without entropy = -355.21793600 energy(sigma->0) = -355.21020070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2250576E-04 (-0.1145267E-06)
number of electron 183.9999944 magnetization
augmentation part 5.8845422 magnetization
Broyden mixing:
rms(total) = 0.57112E-04 rms(broyden)= 0.57005E-04
rms(prec ) = 0.66189E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
8.6349 6.6627 4.2882 2.7959 2.4105 2.0411 1.5303 1.5303 1.1020 1.1020
1.2443 1.2443 0.9573 0.9573 1.0702 1.0702 0.9625 0.9625 0.9048 0.9048
0.9174 0.9174 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22091.71450878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.81816217
PAW double counting = 18117.25514153 -17972.21447069
entropy T*S EENTRO = 0.01160295
eigenvalues EBANDS = -2104.59800823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20635555 eV
energy without entropy = -355.21795850 energy(sigma->0) = -355.21022320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8675266E-05 (-0.4267336E-07)
number of electron 183.9999944 magnetization
augmentation part 5.8845422 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15736.99401990
-Hartree energ DENC = -22091.71853076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.81813369
PAW double counting = 18117.22643368 -17972.18576050
entropy T*S EENTRO = 0.01160295
eigenvalues EBANDS = -2104.59396878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.20636422 eV
energy without entropy = -355.21796718 energy(sigma->0) = -355.21023187
--------------------------------------------------------------------------------------------------------
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 -57.7834 2 -57.3735 3 -57.9302 4 -58.6077 5 -59.5745
6 -59.0055 7 -93.0119 8 -93.6448 9 -92.5773 10 -93.0532
11 -93.4370 12 -93.6326 13 -93.7559 14 -94.0076 15 -92.6470
16 -93.2001 17 -79.0308 18 -78.6417 19 -80.2582 20 -80.1478
21 -77.6731 22 -79.8759 23 -80.5257 24 -80.1083 25 -71.0988
26 -72.5668 27 -72.7200 28 -72.4999 29 -73.0234 30 -72.5622
31 -41.7011 32 -41.5473 33 -43.3720 34 -41.4162 35 -41.2042
36 -41.5563 37 -41.6606 38 -41.6868 39 -41.6000 40 -44.8225
41 -44.8865 42 -38.6475 43 -39.9373 44 -39.4406 45 -41.4364
46 -39.9040 47 -39.8169 48 -42.6875 49 -43.0173 50 -40.7189
51 -50.5604 52 -41.5904 53 -40.9303 54 -41.6635 55 -42.7153
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66 -39.6320 67 -40.4980 68 -39.8989 69 -43.2844 70 -44.1973
71 -43.3390 72 -43.4979
E-fermi : -3.8812 XC(G=0): -1.0265 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.5700 2.00000
4 -24.3798 2.00000
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24 -13.4454 2.00000
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111 0.3408 -0.00000
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121 0.7591 -0.00000
122 0.7767 -0.00000
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125 0.8659 -0.00000
126 0.8766 -0.00000
127 0.8804 -0.00000
128 0.9418 -0.00000
129 0.9816 -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
10.190 13.550 0.002 0.003 -0.002 -0.005 -0.010 0.006
13.550 18.018 0.002 0.004 -0.003 -0.006 -0.013 0.008
0.002 0.002 -4.328 0.002 -0.002 8.470 -0.003 0.003
0.003 0.004 0.002 -4.325 0.001 -0.003 8.465 -0.002
-0.002 -0.003 -0.002 0.001 -4.323 0.003 -0.002 8.462
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-0.010 -0.013 -0.003 8.465 -0.002 0.006 -18.703 0.003
0.006 0.008 0.003 -0.002 8.462 -0.007 0.003 -18.698
total augmentation occupancy for first ion, spin component: 1
6.972 -2.914 0.101 0.202 -0.092 0.015 0.031 -0.015
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0.101 -0.084 1.565 0.007 -0.006 0.133 -0.003 0.004
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0.031 -0.017 -0.003 0.125 -0.005 -0.000 0.010 -0.001
-0.015 0.009 0.004 -0.005 0.121 0.000 -0.001 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 4838.15756 5047.13943 5851.68473 789.18075 -282.64612 1051.85205
Hartree 6748.28514 7080.57137 8262.86941 708.37245 -273.74215 970.43273
E(xc) -719.23317 -719.56997 -720.15009 1.12375 -0.33868 0.31256
Local -13568.56492-14095.72091-16103.17928 -1496.67752 531.70065 -2000.99601
n-local -51.76125 -45.48851 -54.92358 -6.45542 5.98951 -4.19454
augment 8.91922 7.24896 9.91327 0.68574 0.88356 -0.31321
Kinetic 2727.96704 2699.44765 2751.05782 -3.67708 21.27665 -12.24255
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4676406 -13.6092229 10.0350168 -7.4473214 3.1234089 4.8510134
in kB -0.6173084 -2.4227098 1.7864307 -1.3257699 0.5560283 0.8635760
external PRESSURE = -0.4178625 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)
-----------------------------------------------------------------------------------
6.68900 10.49261 5.07437 -0.453656 0.549211 0.453121
8.20153 7.92442 4.32575 0.625249 -0.429661 0.323526
4.28256 9.09355 3.56633 0.281942 -0.184397 0.134457
18.70749 13.27123 7.18466 -1.637751 -11.137385 3.719274
15.88078 11.79685 6.99321 2.205481 4.159383 1.599222
17.62668 15.57097 7.15690 -5.751860 5.531038 4.302606
8.31349 9.73604 4.46590 2.551975 1.713673 0.328120
5.25897 10.68134 3.84822 -0.425809 0.270270 -0.532449
11.31538 10.96004 5.62097 -0.982732 -1.622289 -3.471413
14.05392 9.65142 5.70068 -3.238286 -3.100555 6.339473
11.44043 8.41174 7.50718 1.272274 1.580794 -1.586834
17.86676 11.54963 6.58465 -1.187469 2.942988 -5.679674
18.75525 14.79129 6.41636 10.496474 -7.238449 -5.314092
18.81502 8.31675 6.35613 -0.376430 3.364049 -0.836243
16.96113 6.44191 5.31871 -1.826488 -0.589690 -2.792660
16.76401 7.42562 8.22135 -0.585286 -1.540824 -0.409020
8.64102 10.45296 3.02746 0.570038 -0.245948 -0.202513
9.85209 10.08501 5.25642 -1.243363 0.310770 -0.027237
5.96723 11.18715 2.40514 0.542891 -0.544099 1.008872
4.15202 11.90968 4.21311 1.716420 -0.042587 -0.531987
18.21516 11.60406 4.58190 -0.471393 0.576921 3.035763
18.17160 10.00238 6.58102 1.374123 -3.930323 1.703527
18.99359 14.17220 4.79499 -1.113880 2.958151 1.123375
20.40926 14.95983 6.79702 0.102183 6.379330 1.923084
12.32439 9.76738 6.26955 0.094899 -2.569360 1.039283
10.54126 9.31050 8.75708 -0.376840 -1.529952 -1.936023
14.60643 10.96140 6.67581 -13.802233 7.584159 -9.963788
17.41267 7.35204 6.59130 2.561991 2.345157 2.862074
17.79516 7.74544 9.53894 -1.040220 3.059557 -0.053532
17.99364 5.22877 4.78659 0.631951 -0.331278 -0.653958
6.26322 9.94172 5.94136 0.171172 0.099848 -0.102219
6.84560 11.54699 5.42399 0.113735 -0.475745 -0.082494
7.91063 10.83302 2.53700 -0.776401 0.313998 -0.444808
8.06139 7.45149 5.29142 -0.083167 -0.291189 0.502596
9.15014 7.55545 3.92627 0.238511 -0.058817 -0.068397
7.42889 7.56873 3.66987 -0.728694 -0.105716 -0.523436
3.48370 9.18891 2.80865 0.156603 0.100408 0.132104
3.83161 8.72156 4.50565 0.026398 0.048723 -0.138695
4.98641 8.31213 3.21674 -0.185947 0.081118 0.044967
5.44868 11.66179 1.76253 -0.587355 0.439365 -0.518438
3.32867 11.69432 4.62682 -1.022191 -0.385131 0.555165
11.97815 11.72612 4.21404 -0.797420 -1.110159 1.847358
10.96647 11.97170 6.50706 -0.574016 1.626814 1.338784
14.31572 8.03209 6.53122 0.217735 2.356122 -1.638105
13.98416 9.87840 4.42992 -0.038782 0.217138 -5.234900
10.48457 7.42663 6.67976 0.882181 0.958535 0.931415
12.79492 7.70748 8.00783 -1.464055 0.532390 -0.233556
9.47168 9.45028 8.43357 3.380648 0.519709 1.839551
11.24521 9.78564 9.39890 -2.328036 0.057711 -0.760844
15.37844 10.82858 5.00543 1.212273 -0.396309 -4.711751
15.12705 10.67315 7.21734 8.645860 -12.288598 11.752466
18.46970 12.70269 8.28558 1.164766 2.388170 -1.990563
19.66870 11.85450 6.48087 -0.809099 2.298965 0.931152
18.43175 12.56091 4.44619 -0.081898 -0.595670 -0.226407
15.38252 11.01505 8.00473 3.349993 4.852280 3.749379
15.60298 11.09863 5.62055 2.594210 0.912447 -1.635974
15.86412 13.24997 6.87049 -0.562698 -3.970766 0.566878
17.70517 16.51746 6.68850 -1.144431 2.052300 -0.185029
17.74069 15.63576 8.24492 0.037641 0.086190 -0.145176
16.76691 15.00451 6.90771 -1.705230 -0.077883 -0.259550
19.21967 15.04337 4.39778 0.325671 -0.509437 -1.073934
20.48822 15.97705 7.32873 0.187469 -3.956791 -2.043488
19.24337 8.44031 4.89730 -0.175739 -0.472766 0.556769
20.05690 8.08091 7.19479 -0.593420 0.079624 0.018938
15.73996 5.88303 5.82161 -1.037052 -0.746730 0.116928
16.68987 7.32419 4.11939 0.159384 -0.234417 0.196689
15.63781 8.32357 8.17664 -0.472632 0.756927 0.363122
16.27969 6.02304 8.37915 -0.089971 -0.015628 0.227730
18.03320 8.74946 9.77418 -0.237325 -1.487140 -0.267930
18.55567 7.15083 9.66670 1.799246 -1.240804 0.523214
18.71066 5.43085 4.09883 0.084198 -0.095702 -0.110564
18.24953 4.46954 5.38944 0.233670 -0.552035 0.296698
-----------------------------------------------------------------------------------
total drift: -0.002101 0.000467 0.033967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -355.2063642239 eV
energy without entropy= -355.2179671764 energy(sigma->0) = -355.21023187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.465 0.013 2.149
2 0.678 1.540 0.018 2.236
3 0.670 1.492 0.017 2.180
4 0.724 1.277 0.008 2.009
5 0.703 1.203 0.023 1.929
6 0.699 1.673 0.021 2.393
7 0.664 0.929 0.307 1.899
8 0.668 0.925 0.297 1.890
9 0.677 0.922 0.246 1.846
10 0.712 0.944 0.227 1.883
11 0.675 0.833 0.149 1.658
12 0.661 0.828 0.280 1.770
13 0.723 1.104 0.402 2.230
14 0.677 0.899 0.212 1.788
15 0.692 1.068 0.304 2.064
16 0.687 1.006 0.246 1.939
17 1.244 2.967 0.011 4.223
18 1.234 2.900 0.003 4.137
19 1.240 2.962 0.010 4.211
20 1.243 2.950 0.011 4.204
21 1.267 2.818 0.009 4.094
22 1.239 2.941 0.004 4.184
23 1.269 2.875 0.012 4.156
24 1.279 2.802 0.008 4.090
25 0.978 2.114 0.006 3.097
26 0.942 2.156 0.010 3.108
27 1.048 2.272 0.037 3.357
28 0.984 2.248 0.007 3.239
29 0.969 2.239 0.015 3.222
30 0.966 2.264 0.014 3.244
31 0.158 0.002 0.000 0.161
32 0.155 0.002 0.000 0.157
33 0.156 0.006 0.000 0.163
34 0.165 0.002 0.000 0.167
35 0.162 0.002 0.000 0.164
36 0.167 0.002 0.000 0.169
37 0.160 0.002 0.000 0.162
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.162
40 0.159 0.006 0.000 0.166
41 0.162 0.006 0.000 0.169
42 0.130 0.000 0.000 0.130
43 0.165 0.001 0.000 0.166
44 0.121 0.000 0.000 0.122
45 0.177 0.001 0.000 0.178
46 0.137 0.000 0.000 0.138
47 0.137 0.000 0.000 0.138
48 0.131 0.003 0.000 0.134
49 0.144 0.003 0.000 0.147
50 0.182 0.002 0.000 0.184
51 0.250 0.015 0.001 0.266
52 0.133 0.001 0.000 0.134
53 0.109 0.000 0.000 0.110
54 0.152 0.006 0.000 0.158
55 0.130 0.002 0.000 0.133
56 0.164 0.004 0.000 0.168
57 0.120 0.001 0.000 0.120
58 0.168 0.003 0.000 0.171
59 0.156 0.002 0.000 0.159
60 0.165 0.003 0.000 0.168
61 0.155 0.006 0.000 0.160
62 0.121 0.002 0.000 0.123
63 0.146 0.001 0.000 0.146
64 0.147 0.001 0.000 0.147
65 0.160 0.001 0.000 0.161
66 0.149 0.001 0.000 0.150
67 0.157 0.001 0.000 0.158
68 0.153 0.001 0.000 0.153
69 0.150 0.003 0.000 0.154
70 0.173 0.005 0.000 0.178
71 0.161 0.004 0.000 0.165
72 0.165 0.004 0.000 0.169
--------------------------------------------------
tot 33.36 54.73 2.93 91.02
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 650.635
User time (sec): 586.270
System time (sec): 64.365
Elapsed time (sec): 652.943
Maximum memory used (kb): 1292668.
Average memory used (kb): N/A
Minor page faults: 351754
Major page faults: 0
Voluntary context switches: 11837