iterations/neb0_image02_iter64_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 11:24:40
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 0.205 0.529 0.309- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.398 0.262- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.212- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.559 0.579 0.507- 57 1.10 55 1.10 56 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.581 0.320 0.380- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.576 0.364 0.575- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.272 0.523 0.169- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.182 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.258- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.767 0.472- 62 0.96 13 1.67
25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.555 0.349- 51 1.01 50 1.02 10 1.73
28 0.601 0.369 0.469- 14 1.74 16 1.75 15 1.76
29 0.612 0.384 0.662- 70 1.02 69 1.02 16 1.72
30 0.615 0.256 0.341- 71 1.01 72 1.02 15 1.73
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.247 0.544 0.139- 17 0.98
34 0.252 0.375 0.328- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.396- 10 1.50
45 0.441 0.458 0.247- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.570 0.304- 27 1.02
51 0.467 0.578 0.409- 27 1.01
52 0.652 0.639 0.576- 4 1.10
53 0.690 0.620 0.489- 4 1.11
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.571 0.579- 5 1.10
56 0.537 0.541 0.475- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.781 0.575- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.518- 24 0.96
63 0.658 0.416 0.355- 14 1.49
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.289 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.49
67 0.538 0.413 0.583- 16 1.49
68 0.560 0.295 0.587- 16 1.49
69 0.617 0.433 0.678- 29 1.02
70 0.638 0.355 0.677- 29 1.02
71 0.640 0.267 0.298- 30 1.01
72 0.624 0.218 0.382- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205444390 0.528987870 0.309400360
0.256941140 0.398223760 0.262026340
0.126704000 0.457485850 0.211522940
0.655409700 0.637780190 0.502553830
0.558903670 0.579252280 0.506652320
0.604919240 0.774785350 0.502612700
0.259138290 0.491308630 0.268088290
0.158412890 0.537098330 0.229081450
0.350722700 0.541232300 0.344749760
0.439636870 0.475855940 0.343947820
0.365374100 0.423935800 0.468940640
0.615777310 0.573495140 0.456329870
0.652528880 0.724410010 0.457633940
0.646258540 0.420993220 0.451544910
0.580998800 0.319683480 0.380169640
0.576196160 0.364410270 0.575075820
0.271616870 0.522857880 0.169258390
0.299437440 0.512156130 0.338586750
0.182395790 0.562764790 0.134285050
0.123257030 0.598051680 0.257688880
0.611757400 0.582034500 0.346789930
0.636037450 0.498988920 0.479425110
0.648118490 0.713080490 0.347167400
0.699929850 0.766529340 0.472204370
0.385594910 0.478476800 0.386392170
0.335679840 0.461091280 0.554060260
0.461799130 0.555407220 0.349310100
0.600935470 0.368546420 0.469280310
0.611557280 0.384127130 0.661560090
0.615187600 0.256369290 0.341350350
0.193760770 0.500929150 0.368278370
0.213273430 0.579944940 0.333044880
0.246518040 0.544412980 0.139172920
0.251510670 0.374858190 0.327537140
0.288600060 0.378994230 0.235284280
0.230196100 0.381638810 0.216880580
0.100401780 0.464110500 0.161106390
0.110856780 0.439866910 0.273435620
0.148970520 0.417501830 0.187989370
0.163688250 0.586417500 0.091748800
0.094753070 0.585260520 0.283045410
0.367379690 0.561701950 0.255308340
0.349353200 0.599862870 0.406045840
0.463659370 0.423194450 0.396176100
0.441423750 0.457913570 0.247399040
0.334141170 0.374669260 0.428022400
0.404897320 0.389758340 0.507953620
0.304097950 0.476979610 0.542032250
0.351112100 0.492472470 0.597859980
0.485272890 0.570124010 0.304249100
0.466553220 0.578424240 0.408799350
0.651593030 0.639088900 0.575704240
0.689589170 0.619680250 0.489306810
0.624914540 0.623512570 0.323771980
0.558761810 0.570538610 0.579057250
0.537488820 0.541228270 0.475443870
0.543987520 0.628560960 0.493870780
0.604215910 0.825154380 0.473056720
0.607127910 0.780544430 0.575497830
0.572755390 0.750727410 0.487882560
0.656594870 0.750205480 0.308893720
0.700453300 0.800642760 0.517636030
0.657634260 0.415877860 0.354918160
0.685450160 0.400631860 0.506496140
0.539176400 0.288585400 0.413855160
0.573092220 0.363084730 0.300969160
0.538397110 0.412700960 0.582669740
0.559600670 0.294621900 0.587464020
0.617147610 0.433061980 0.677848770
0.638373040 0.355237110 0.676609510
0.639795570 0.267221940 0.297716340
0.624437270 0.217938540 0.382079940
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)
0.20544439 0.52898787 0.30940036
0.25694114 0.39822376 0.26202634
0.12670400 0.45748585 0.21152294
0.65540970 0.63778019 0.50255383
0.55890367 0.57925228 0.50665232
0.60491924 0.77478535 0.50261270
0.25913829 0.49130863 0.26808829
0.15841289 0.53709833 0.22908145
0.35072270 0.54123230 0.34474976
0.43963687 0.47585594 0.34394782
0.36537410 0.42393580 0.46894064
0.61577731 0.57349514 0.45632987
0.65252888 0.72441001 0.45763394
0.64625854 0.42099322 0.45154491
0.58099880 0.31968348 0.38016964
0.57619616 0.36441027 0.57507582
0.27161687 0.52285788 0.16925839
0.29943744 0.51215613 0.33858675
0.18239579 0.56276479 0.13428505
0.12325703 0.59805168 0.25768888
0.61175740 0.58203450 0.34678993
0.63603745 0.49898892 0.47942511
0.64811849 0.71308049 0.34716740
0.69992985 0.76652934 0.47220437
0.38559491 0.47847680 0.38639217
0.33567984 0.46109128 0.55406026
0.46179913 0.55540722 0.34931010
0.60093547 0.36854642 0.46928031
0.61155728 0.38412713 0.66156009
0.61518760 0.25636929 0.34135035
0.19376077 0.50092915 0.36827837
0.21327343 0.57994494 0.33304488
0.24651804 0.54441298 0.13917292
0.25151067 0.37485819 0.32753714
0.28860006 0.37899423 0.23528428
0.23019610 0.38163881 0.21688058
0.10040178 0.46411050 0.16110639
0.11085678 0.43986691 0.27343562
0.14897052 0.41750183 0.18798937
0.16368825 0.58641750 0.09174880
0.09475307 0.58526052 0.28304541
0.36737969 0.56170195 0.25530834
0.34935320 0.59986287 0.40604584
0.46365937 0.42319445 0.39617610
0.44142375 0.45791357 0.24739904
0.33414117 0.37466926 0.42802240
0.40489732 0.38975834 0.50795362
0.30409795 0.47697961 0.54203225
0.35111210 0.49247247 0.59785998
0.48527289 0.57012401 0.30424910
0.46655322 0.57842424 0.40879935
0.65159303 0.63908890 0.57570424
0.68958917 0.61968025 0.48930681
0.62491454 0.62351257 0.32377198
0.55876181 0.57053861 0.57905725
0.53748882 0.54122827 0.47544387
0.54398752 0.62856096 0.49387078
0.60421591 0.82515438 0.47305672
0.60712791 0.78054443 0.57549783
0.57275539 0.75072741 0.48788256
0.65659487 0.75020548 0.30889372
0.70045330 0.80064276 0.51763603
0.65763426 0.41587786 0.35491816
0.68545016 0.40063186 0.50649614
0.53917640 0.28858540 0.41385516
0.57309222 0.36308473 0.30096916
0.53839711 0.41270096 0.58266974
0.55960067 0.29462190 0.58746402
0.61714761 0.43306198 0.67784877
0.63837304 0.35523711 0.67660951
0.63979557 0.26722194 0.29771634
0.62443727 0.21793854 0.38207994
position of ions in cartesian coordinates (Angst):
6.16333170 10.57975740 4.64100540
7.70823420 7.96447520 3.93039510
3.80112000 9.14971700 3.17284410
19.66229100 12.75560380 7.53830745
16.76711010 11.58504560 7.59978480
18.14757720 15.49570700 7.53919050
7.77414870 9.82617260 4.02132435
4.75238670 10.74196660 3.43622175
10.52168100 10.82464600 5.17124640
13.18910610 9.51711880 5.15921730
10.96122300 8.47871600 7.03410960
18.47331930 11.46990280 6.84494805
19.57586640 14.48820020 6.86450910
19.38775620 8.41986440 6.77317365
17.42996400 6.39366960 5.70254460
17.28588480 7.28820540 8.62613730
8.14850610 10.45715760 2.53887585
8.98312320 10.24312260 5.07880125
5.47187370 11.25529580 2.01427575
3.69771090 11.96103360 3.86533320
18.35272200 11.64069000 5.20184895
19.08112350 9.97977840 7.19137665
19.44355470 14.26160980 5.20751100
20.99789550 15.33058680 7.08306555
11.56784730 9.56953600 5.79588255
10.07039520 9.22182560 8.31090390
13.85397390 11.10814440 5.23965150
18.02806410 7.37092840 7.03920465
18.34671840 7.68254260 9.92340135
18.45562800 5.12738580 5.12025525
5.81282310 10.01858300 5.52417555
6.39820290 11.59889880 4.99567320
7.39554120 10.88825960 2.08759380
7.54532010 7.49716380 4.91305710
8.65800180 7.57988460 3.52926420
6.90588300 7.63277620 3.25320870
3.01205340 9.28221000 2.41659585
3.32570340 8.79733820 4.10153430
4.46911560 8.35003660 2.81984055
4.91064750 11.72835000 1.37623200
2.84259210 11.70521040 4.24568115
11.02139070 11.23403900 3.82962510
10.48059600 11.99725740 6.09068760
13.90978110 8.46388900 5.94264150
13.24271250 9.15827140 3.71098560
10.02423510 7.49338520 6.42033600
12.14691960 7.79516680 7.61930430
9.12293850 9.53959220 8.13048375
10.53336300 9.84944940 8.96789970
14.55818670 11.40248020 4.56373650
13.99659660 11.56848480 6.13199025
19.54779090 12.78177800 8.63556360
20.68767510 12.39360500 7.33960215
18.74743620 12.47025140 4.85657970
16.76285430 11.41077220 8.68585875
16.12466460 10.82456540 7.13165805
16.31962560 12.57121920 7.40806170
18.12647730 16.50308760 7.09585080
18.21383730 15.61088860 8.63246745
17.18266170 15.01454820 7.31823840
19.69784610 15.00410960 4.63340580
21.01359900 16.01285520 7.76454045
19.72902780 8.31755720 5.32377240
20.56350480 8.01263720 7.59744210
16.17529200 5.77170800 6.20782740
17.19276660 7.26169460 4.51453740
16.15191330 8.25401920 8.74004610
16.78802010 5.89243800 8.81196030
18.51442830 8.66123960 10.16773155
19.15119120 7.10474220 10.14914265
19.19386710 5.34443880 4.46574510
18.73311810 4.35877080 5.73119910
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2386
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447835E+04 (-0.4419262E+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 = 13979.01018504
-Hartree energ DENC = -19497.56382230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74098298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00887064
eigenvalues EBANDS = -1103.21106475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.83510379 eV
energy without entropy = 1447.82623315 energy(sigma->0) = 1447.83214691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223818E+04 (-0.1146756E+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 = 13979.01018504
-Hartree energ DENC = -19497.56382230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74098298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05506906
eigenvalues EBANDS = -2327.07563992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.01672704 eV
energy without entropy = 223.96165798 energy(sigma->0) = 223.99837068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871349E+03 (-0.5840262E+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 = 13979.01018504
-Hartree energ DENC = -19497.56382230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74098298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03410953
eigenvalues EBANDS = -2914.18953389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.11812646 eV
energy without entropy = -363.15223599 energy(sigma->0) = -363.12949630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7038370E+02 (-0.7014136E+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 = 13979.01018504
-Hartree energ DENC = -19497.56382230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74098298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03908276
eigenvalues EBANDS = -2984.57820467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50182401 eV
energy without entropy = -433.54090677 energy(sigma->0) = -433.51485160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573759E+01 (-0.1571288E+01)
number of electron 183.9999987 magnetization
augmentation part 8.2879026 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -19497.56382230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74098298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03918788
eigenvalues EBANDS = -2986.15206892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07558314 eV
energy without entropy = -435.11477102 energy(sigma->0) = -435.08864577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598931E+02 (-0.1481641E+02)
number of electron 183.9999995 magnetization
augmentation part 6.3925381 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -19926.47265857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06233845
PAW double counting = 10121.42337538 -9975.93288683
entropy T*S EENTRO = 0.05309365
eigenvalues EBANDS = -2531.47142322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08627051 eV
energy without entropy = -389.13936415 energy(sigma->0) = -389.10396839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470717E+01 (-0.1346524E+01)
number of electron 183.9999997 magnetization
augmentation part 6.1008213 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20069.28682869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27309631
PAW double counting = 15011.33624182 -14866.56661320
entropy T*S EENTRO = 0.03500599
eigenvalues EBANDS = -2392.65834674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61555386 eV
energy without entropy = -385.65055985 energy(sigma->0) = -385.62722252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1475983E+01 (-0.2112807E+00)
number of electron 183.9999998 magnetization
augmentation part 6.1953392 magnetization
Broyden mixing:
rms(total) = 0.42980E+00 rms(broyden)= 0.42975E+00
rms(prec ) = 0.44884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.2692 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20142.45269881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26845224
PAW double counting = 17224.89600593 -17080.33551083
entropy T*S EENTRO = 0.04670754
eigenvalues EBANDS = -2321.81441752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13957082 eV
energy without entropy = -384.18627836 energy(sigma->0) = -384.15514000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5655851E+00 (-0.7099997E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1687829 magnetization
Broyden mixing:
rms(total) = 0.11300E+00 rms(broyden)= 0.11287E+00
rms(prec ) = 0.13222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
2.2993 1.1243 0.9636 0.9636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20225.30477142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44732608
PAW double counting = 18904.73926098 -18760.48265691
entropy T*S EENTRO = 0.04436610
eigenvalues EBANDS = -2242.26940122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57398576 eV
energy without entropy = -383.61835186 energy(sigma->0) = -383.58877446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6414581E-01 (-0.1229215E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1611538 magnetization
Broyden mixing:
rms(total) = 0.83078E-01 rms(broyden)= 0.82976E-01
rms(prec ) = 0.10059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
2.3001 1.2058 0.8499 0.8982 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20244.32923283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95857565
PAW double counting = 18978.42785799 -18834.14150791
entropy T*S EENTRO = 0.05329807
eigenvalues EBANDS = -2223.73072156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50983995 eV
energy without entropy = -383.56313802 energy(sigma->0) = -383.52760597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1328589E-01 (-0.6025345E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1541597 magnetization
Broyden mixing:
rms(total) = 0.95012E-01 rms(broyden)= 0.94806E-01
rms(prec ) = 0.11245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1829
2.1883 1.5993 1.0857 1.0857 0.7753 0.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20254.81123237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17794732
PAW double counting = 18993.57443736 -18849.25526501
entropy T*S EENTRO = 0.05125389
eigenvalues EBANDS = -2213.48558589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49655406 eV
energy without entropy = -383.54780795 energy(sigma->0) = -383.51363869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2306419E-01 (-0.2369283E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1573206 magnetization
Broyden mixing:
rms(total) = 0.84845E-01 rms(broyden)= 0.84549E-01
rms(prec ) = 0.98703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
1.9890 1.9890 1.0635 1.0635 0.7408 0.7408 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20268.17423974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37870509
PAW double counting = 18971.84839093 -18827.47686631
entropy T*S EENTRO = 0.05443357
eigenvalues EBANDS = -2200.35580404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47348986 eV
energy without entropy = -383.52792343 energy(sigma->0) = -383.49163439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.7491145E-02 (-0.1593149E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1544827 magnetization
Broyden mixing:
rms(total) = 0.76572E-01 rms(broyden)= 0.76263E-01
rms(prec ) = 0.89599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
2.2530 2.2530 1.1378 1.1378 0.8809 0.7672 0.3120 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20275.63136797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50867883
PAW double counting = 18965.66615593 -18821.27854320
entropy T*S EENTRO = 0.05413101
eigenvalues EBANDS = -2193.03694396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46599872 eV
energy without entropy = -383.52012972 energy(sigma->0) = -383.48404239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1412561E-01 (-0.5689251E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1533558 magnetization
Broyden mixing:
rms(total) = 0.32195E-01 rms(broyden)= 0.31861E-01
rms(prec ) = 0.42846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
2.6714 2.6714 1.0905 1.0905 0.9996 0.7315 0.7315 0.2956 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20290.22996439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74788593
PAW double counting = 18957.67292022 -18813.25085607
entropy T*S EENTRO = 0.04978770
eigenvalues EBANDS = -2178.69353714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45187311 eV
energy without entropy = -383.50166081 energy(sigma->0) = -383.46846901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1909624E-02 (-0.1394321E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1515964 magnetization
Broyden mixing:
rms(total) = 0.23742E-01 rms(broyden)= 0.23677E-01
rms(prec ) = 0.30939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
2.9567 2.5631 1.0700 1.0700 0.9940 0.9940 0.5661 0.5661 0.2954 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20305.16955576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97171440
PAW double counting = 18940.85328520 -18796.40253193
entropy T*S EENTRO = 0.04893495
eigenvalues EBANDS = -2164.00370099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44996348 eV
energy without entropy = -383.49889843 energy(sigma->0) = -383.46627513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3765721E-02 (-0.4935475E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1497007 magnetization
Broyden mixing:
rms(total) = 0.16533E-01 rms(broyden)= 0.16460E-01
rms(prec ) = 0.23031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
3.3596 2.4896 1.1580 1.1580 1.0359 0.9290 0.9290 0.5504 0.4713 0.2965
0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20310.70321050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03627205
PAW double counting = 18933.59894946 -18789.14552872
entropy T*S EENTRO = 0.04980054
eigenvalues EBANDS = -2158.54190268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45372920 eV
energy without entropy = -383.50352974 energy(sigma->0) = -383.47032938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7992371E-02 (-0.2189805E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1497659 magnetization
Broyden mixing:
rms(total) = 0.12242E-01 rms(broyden)= 0.12221E-01
rms(prec ) = 0.16948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
3.7305 2.4473 1.9538 0.9539 0.9539 1.1593 1.0793 0.8726 0.6086 0.4523
0.2977 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20318.57902299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10054152
PAW double counting = 18919.60347084 -18775.14189443
entropy T*S EENTRO = 0.04918538
eigenvalues EBANDS = -2150.74589252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46172157 eV
energy without entropy = -383.51090695 energy(sigma->0) = -383.47811670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1430944E-01 (-0.3406970E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1490656 magnetization
Broyden mixing:
rms(total) = 0.52335E-02 rms(broyden)= 0.52224E-02
rms(prec ) = 0.82210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
5.4329 2.6653 2.4147 1.2494 1.0573 1.0573 0.8917 0.8917 0.8045 0.6051
0.4538 0.2977 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20327.71271546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15640150
PAW double counting = 18910.03608042 -18765.57515708
entropy T*S EENTRO = 0.04937861
eigenvalues EBANDS = -2141.68190964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47603101 eV
energy without entropy = -383.52540963 energy(sigma->0) = -383.49249055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8290512E-02 (-0.1984622E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1493940 magnetization
Broyden mixing:
rms(total) = 0.44551E-02 rms(broyden)= 0.44501E-02
rms(prec ) = 0.57834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
5.7189 2.6754 2.4435 1.2645 1.1200 1.1200 0.9723 0.9723 0.8062 0.8062
0.5791 0.4562 0.2977 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20333.32314586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17779126
PAW double counting = 18900.86540011 -18756.40109415
entropy T*S EENTRO = 0.04949078
eigenvalues EBANDS = -2136.10465432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48432153 eV
energy without entropy = -383.53381231 energy(sigma->0) = -383.50081846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6856036E-02 (-0.7229594E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1491716 magnetization
Broyden mixing:
rms(total) = 0.47044E-02 rms(broyden)= 0.47004E-02
rms(prec ) = 0.55315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
5.9967 2.8503 2.4850 1.3039 1.3039 1.2227 1.0177 1.0177 0.9111 0.9111
0.6566 0.6566 0.4519 0.2977 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20334.37196332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17327716
PAW double counting = 18906.37607773 -18761.91199057
entropy T*S EENTRO = 0.04945862
eigenvalues EBANDS = -2135.05792783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49117756 eV
energy without entropy = -383.54063618 energy(sigma->0) = -383.50766377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6137752E-02 (-0.3308988E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1488959 magnetization
Broyden mixing:
rms(total) = 0.58520E-02 rms(broyden)= 0.58480E-02
rms(prec ) = 0.65564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
6.7720 3.2951 2.2951 2.2951 1.1721 1.1721 0.9681 0.9681 0.9175 0.9175
0.8423 0.8423 0.5923 0.2977 0.2977 0.4540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20335.27492514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16777965
PAW double counting = 18914.39543396 -18769.93150074
entropy T*S EENTRO = 0.04956076
eigenvalues EBANDS = -2134.15555445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49731532 eV
energy without entropy = -383.54687608 energy(sigma->0) = -383.51383557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4238127E-02 (-0.2492726E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1490231 magnetization
Broyden mixing:
rms(total) = 0.19345E-02 rms(broyden)= 0.19190E-02
rms(prec ) = 0.22775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
7.2917 3.4453 2.4183 2.4183 1.1534 1.1534 1.0409 1.0409 0.9059 0.9059
0.9748 0.8382 0.8382 0.5971 0.2977 0.2977 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20335.86358388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15844685
PAW double counting = 18917.01462265 -18772.54915098
entropy T*S EENTRO = 0.04940445
eigenvalues EBANDS = -2133.56318318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50155344 eV
energy without entropy = -383.55095790 energy(sigma->0) = -383.51802159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1761651E-02 (-0.1022069E-04)
number of electron 183.9999998 magnetization
augmentation part 6.1489977 magnetization
Broyden mixing:
rms(total) = 0.15957E-02 rms(broyden)= 0.15845E-02
rms(prec ) = 0.18368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5642
7.5615 3.8972 2.4955 2.4955 1.0861 1.0861 1.2234 1.1058 1.1058 0.8444
0.8444 0.9426 0.9097 0.9097 0.5996 0.2977 0.2977 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20336.05957460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15643683
PAW double counting = 18917.22245104 -18772.75655908
entropy T*S EENTRO = 0.04940925
eigenvalues EBANDS = -2133.36736917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50331509 eV
energy without entropy = -383.55272435 energy(sigma->0) = -383.51978484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1293158E-02 (-0.5380220E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1488420 magnetization
Broyden mixing:
rms(total) = 0.10908E-02 rms(broyden)= 0.10903E-02
rms(prec ) = 0.12535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
7.7909 4.2086 2.5026 2.5026 1.3691 1.3691 1.1800 1.0970 1.0970 0.9614
0.9614 0.8782 0.8782 0.7935 0.7935 0.5972 0.2977 0.2977 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20336.14601517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15416231
PAW double counting = 18916.92945066 -18772.46394449
entropy T*S EENTRO = 0.04941111
eigenvalues EBANDS = -2133.27956332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50460825 eV
energy without entropy = -383.55401936 energy(sigma->0) = -383.52107862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5893459E-03 (-0.1496766E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1488386 magnetization
Broyden mixing:
rms(total) = 0.78527E-03 rms(broyden)= 0.78483E-03
rms(prec ) = 0.90583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
8.2006 4.8882 2.6106 2.6106 1.6348 1.6348 1.0746 1.0746 1.2300 1.0607
1.0607 0.8791 0.8791 0.8879 0.8244 0.8244 0.5983 0.2977 0.2977 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20336.20576403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15342125
PAW double counting = 18915.99324400 -18771.52783540
entropy T*S EENTRO = 0.04941751
eigenvalues EBANDS = -2133.21957157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50519760 eV
energy without entropy = -383.55461511 energy(sigma->0) = -383.52167010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5184256E-03 (-0.2467763E-05)
number of electron 183.9999998 magnetization
augmentation part 6.1488944 magnetization
Broyden mixing:
rms(total) = 0.38191E-03 rms(broyden)= 0.38059E-03
rms(prec ) = 0.45024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6580
8.2582 5.2050 2.6273 2.6057 2.1405 1.3197 1.3197 1.1776 1.1776 1.0012
1.0012 0.8964 0.8964 0.9669 0.9669 0.8050 0.8050 0.5981 0.4538 0.2977
0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20336.24873908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15248863
PAW double counting = 18915.05847172 -18770.59301072
entropy T*S EENTRO = 0.04942772
eigenvalues EBANDS = -2133.17624494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50571602 eV
energy without entropy = -383.55514374 energy(sigma->0) = -383.52219193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1523405E-03 (-0.7186867E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1489288 magnetization
Broyden mixing:
rms(total) = 0.34109E-03 rms(broyden)= 0.34083E-03
rms(prec ) = 0.38743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
8.3876 5.3084 2.6588 2.6588 2.0082 1.3682 1.3682 1.1042 1.1042 1.1177
1.1177 1.0406 1.0406 0.8825 0.8825 0.8353 0.8353 0.8269 0.5983 0.2977
0.2977 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20336.27122346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15280025
PAW double counting = 18915.23632962 -18770.77092369
entropy T*S EENTRO = 0.04941405
eigenvalues EBANDS = -2133.15415577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50586836 eV
energy without entropy = -383.55528242 energy(sigma->0) = -383.52233971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6516144E-04 (-0.2221580E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1489228 magnetization
Broyden mixing:
rms(total) = 0.25610E-03 rms(broyden)= 0.25582E-03
rms(prec ) = 0.29244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
8.4333 5.6100 2.9796 2.3960 2.0275 1.4887 1.4887 1.3845 1.2765 1.2765
0.9999 0.9999 1.0335 1.0335 0.9013 0.9013 0.8617 0.8214 0.8214 0.5982
0.2977 0.2977 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20336.28330359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15284962
PAW double counting = 18915.33171737 -18770.86636471
entropy T*S EENTRO = 0.04942074
eigenvalues EBANDS = -2133.14214360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50593352 eV
energy without entropy = -383.55535427 energy(sigma->0) = -383.52240711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7477768E-04 (-0.2914426E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1488849 magnetization
Broyden mixing:
rms(total) = 0.17118E-03 rms(broyden)= 0.17099E-03
rms(prec ) = 0.19992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6909
8.4996 5.9604 3.3486 2.4512 2.4512 1.3617 1.3617 1.4131 1.4131 1.3300
0.2977 0.2977 1.0815 1.0815 0.9924 0.9924 0.9061 0.9061 0.4538 0.5982
0.8409 0.8409 0.8504 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20336.30038620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15311516
PAW double counting = 18915.42968814 -18770.96440209
entropy T*S EENTRO = 0.04942445
eigenvalues EBANDS = -2133.12533840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50600830 eV
energy without entropy = -383.55543275 energy(sigma->0) = -383.52248312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3954695E-04 (-0.1307096E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1488931 magnetization
Broyden mixing:
rms(total) = 0.98229E-04 rms(broyden)= 0.97815E-04
rms(prec ) = 0.11710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
8.6386 6.0823 3.6726 2.5005 2.5005 1.4779 1.4779 1.4615 1.4615 0.2977
0.2977 1.1669 1.1669 0.4538 0.9934 0.9934 0.9104 0.9104 1.0257 1.0257
0.5982 0.9851 0.8236 0.8236 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20336.30554470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15292905
PAW double counting = 18915.21778346 -18770.75244157
entropy T*S EENTRO = 0.04942259
eigenvalues EBANDS = -2133.12008731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50604785 eV
energy without entropy = -383.55547044 energy(sigma->0) = -383.52252205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2276441E-04 (-0.1018222E-06)
number of electron 183.9999998 magnetization
augmentation part 6.1489156 magnetization
Broyden mixing:
rms(total) = 0.13090E-03 rms(broyden)= 0.13083E-03
rms(prec ) = 0.14310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7341
8.7433 6.4862 4.2642 2.6923 2.4838 1.8962 1.2860 1.2860 1.2580 1.2580
1.2498 1.2498 0.2977 0.2977 1.1068 1.1068 0.9528 0.9528 0.8920 0.8920
0.4538 0.5982 0.8552 0.8552 0.8367 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20336.31358457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15295072
PAW double counting = 18915.24381598 -18770.77843935
entropy T*S EENTRO = 0.04942420
eigenvalues EBANDS = -2133.11212823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50607061 eV
energy without entropy = -383.55549482 energy(sigma->0) = -383.52254535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1436549E-04 (-0.5560826E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1489091 magnetization
Broyden mixing:
rms(total) = 0.53038E-04 rms(broyden)= 0.52961E-04
rms(prec ) = 0.61204E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7294
8.7808 6.5464 4.4117 2.6750 2.4966 1.7342 1.3105 1.3105 1.5248 1.5248
1.2342 1.2342 0.2977 0.2977 0.9565 0.9565 0.4538 0.9038 0.9038 1.0256
1.0256 1.0063 1.0063 0.5982 0.8246 0.8246 0.8289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20336.32037626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15302716
PAW double counting = 18915.31547643 -18770.85013645
entropy T*S EENTRO = 0.04942338
eigenvalues EBANDS = -2133.10538988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50608498 eV
energy without entropy = -383.55550836 energy(sigma->0) = -383.52255944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5727768E-05 (-0.4304803E-07)
number of electron 183.9999998 magnetization
augmentation part 6.1489091 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13979.01018504
-Hartree energ DENC = -20336.32222584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15307837
PAW double counting = 18915.34305861 -18770.87773897
entropy T*S EENTRO = 0.04942345
eigenvalues EBANDS = -2133.10357696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50609071 eV
energy without entropy = -383.55551416 energy(sigma->0) = -383.52256519
--------------------------------------------------------------------------------------------------------
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 -57.5945 2 -57.4325 3 -57.9733 4 -57.6553 5 -57.5542
6 -58.0202 7 -93.0898 8 -93.5250 9 -93.0471 10 -92.7868
11 -92.7671 12 -93.1713 13 -93.5797 14 -93.1295 15 -92.8325
16 -92.7904 17 -79.3967 18 -79.7139 19 -80.4270 20 -80.2492
21 -79.4895 22 -79.8147 23 -80.4780 24 -80.3071 25 -71.9782
26 -72.2140 27 -72.2665 28 -71.9290 29 -72.1872 30 -72.3197
31 -41.7150 32 -41.6223 33 -43.4746 34 -41.2278 35 -41.1871
36 -41.2881 37 -41.7730 38 -41.8051 39 -41.7414 40 -44.7275
41 -44.6790 42 -39.7514 43 -39.7428 44 -39.6848 45 -39.7693
46 -39.7019 47 -39.8064 48 -42.9310 49 -42.9069 50 -42.9046
51 -43.0082 52 -41.7709 53 -41.6789 54 -43.5201 55 -41.3675
56 -41.3075 57 -41.4517 58 -41.8121 59 -41.8462 60 -41.7868
61 -44.7769 62 -44.8045 63 -39.9197 64 -39.8196 65 -39.8666
66 -39.8269 67 -39.7265 68 -39.7842 69 -42.8792 70 -42.9518
71 -43.1011 72 -43.0137
E-fermi : -5.1895 XC(G=0): -1.0376 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0529 2.00000
2 -24.9955 2.00000
3 -24.5238 2.00000
4 -24.4472 2.00000
5 -24.1467 2.00000
6 -24.0702 2.00000
7 -23.6385 2.00000
8 -23.5487 2.00000
9 -20.5185 2.00000
10 -20.5145 2.00000
11 -20.3269 2.00000
12 -20.3241 2.00000
13 -19.5414 2.00000
14 -19.5375 2.00000
15 -17.2883 2.00000
16 -17.2347 2.00000
17 -16.7978 2.00000
18 -16.7168 2.00000
19 -16.3949 2.00000
20 -16.2914 2.00000
21 -13.7069 2.00000
22 -13.5904 2.00000
23 -13.3693 2.00000
24 -13.2355 2.00000
25 -12.8033 2.00000
26 -12.7593 2.00000
27 -12.5617 2.00000
28 -12.5022 2.00000
29 -12.2650 2.00000
30 -12.1576 2.00000
31 -11.7049 2.00000
32 -11.6369 2.00000
33 -11.4430 2.00000
34 -11.3543 2.00000
35 -11.3409 2.00000
36 -11.2989 2.00000
37 -10.5618 2.00000
38 -10.5218 2.00000
39 -10.2366 2.00000
40 -10.1790 2.00000
41 -9.9993 2.00000
42 -9.9370 2.00000
43 -9.8429 2.00000
44 -9.7945 2.00000
45 -9.6463 2.00000
46 -9.6285 2.00000
47 -9.5690 2.00000
48 -9.4891 2.00000
49 -9.4566 2.00000
50 -9.3837 2.00000
51 -9.2663 2.00000
52 -9.1696 2.00000
53 -9.1540 2.00000
54 -9.0908 2.00000
55 -9.0726 2.00000
56 -8.9543 2.00000
57 -8.7914 2.00000
58 -8.7253 2.00000
59 -8.6405 2.00000
60 -8.6257 2.00000
61 -8.4805 2.00000
62 -8.4502 2.00000
63 -8.2344 2.00000
64 -8.1914 2.00000
65 -8.1090 2.00000
66 -8.0755 2.00000
67 -7.9257 2.00000
68 -7.9187 2.00000
69 -7.8433 2.00000
70 -7.7992 2.00000
71 -7.5357 2.00000
72 -7.4707 2.00000
73 -7.4337 2.00000
74 -7.3586 2.00000
75 -7.1951 2.00000
76 -7.0977 2.00000
77 -7.0727 2.00000
78 -7.0478 2.00000
79 -6.8664 2.00000
80 -6.8450 2.00000
81 -6.7665 2.00000
82 -6.7315 2.00000
83 -6.6893 2.00000
84 -6.5822 2.00000
85 -6.0905 2.00000
86 -6.0329 2.00000
87 -5.9682 2.00000
88 -5.8986 2.00001
89 -5.3979 2.05793
90 -5.3822 2.04192
91 -5.3545 1.99241
92 -5.3261 1.90774
93 -0.8270 -0.00000
94 -0.7720 -0.00000
95 -0.3701 -0.00000
96 -0.3320 -0.00000
97 -0.2023 -0.00000
98 -0.1075 -0.00000
99 -0.0607 -0.00000
100 -0.0401 -0.00000
101 0.1438 0.00000
102 0.2428 0.00000
103 0.2884 0.00000
104 0.3346 0.00000
105 0.3798 0.00000
106 0.4054 0.00000
107 0.5153 0.00000
108 0.5225 0.00000
109 0.5462 0.00000
110 0.6044 0.00000
111 0.6361 0.00000
112 0.6599 0.00000
113 0.6759 0.00000
114 0.6980 0.00000
115 0.7494 0.00000
116 0.7697 0.00000
117 0.8027 0.00000
118 0.8154 0.00000
119 0.8336 0.00000
120 0.8460 0.00000
121 0.9073 0.00000
122 0.9206 0.00000
123 0.9236 0.00000
124 1.0446 0.00000
125 1.0479 0.00000
126 1.0816 0.00000
127 1.0944 0.00000
128 1.1130 0.00000
129 1.1500 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.001 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.003 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.257 -3.075 0.102 0.204 -0.037 0.015 0.032 -0.006
-3.075 1.331 -0.077 -0.161 0.035 -0.008 -0.018 0.004
0.102 -0.077 1.592 0.000 -0.006 0.137 -0.003 0.005
0.204 -0.161 0.000 1.587 0.000 -0.003 0.131 -0.002
-0.037 0.035 -0.006 0.000 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5021.12462 3711.71223 5246.16070 609.08533 -441.32372 1354.81712
Hartree 7015.46963 5841.38834 7479.45917 510.27906 -373.52632 1316.02341
E(xc) -723.82599 -724.04015 -723.84969 0.28457 -0.28446 -0.10756
Local -14028.26595-11542.20409-14692.53212 -1111.52175 794.03930 -2673.97479
n-local -65.50231 -63.03810 -64.75203 -0.09981 -0.17334 -1.75893
augment 10.97383 10.24534 10.06683 -0.36011 1.43478 0.01205
Kinetic 2746.17389 2741.75874 2721.56900 -7.60585 19.69165 4.76024
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0895320 -11.4149344 -11.1153902 0.0614354 -0.1421116 -0.2284595
in kB -1.9741552 -2.0320832 -1.9787585 0.0109367 -0.0252987 -0.0406703
external PRESSURE = -1.9949990 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
-----------------------------------------------------------------------------------------------
0.933E+02 -.321E+02 -.105E+03 -.922E+02 0.308E+02 0.102E+03 -.117E+01 0.138E+01 0.333E+01 0.743E-04 -.629E-04 0.553E-04
0.541E+02 0.182E+03 0.250E+02 -.538E+02 -.179E+03 -.247E+02 -.350E+00 -.303E+01 -.358E+00 0.941E-04 0.709E-04 0.909E-04
0.151E+03 0.112E+03 0.242E+02 -.149E+03 -.109E+03 -.239E+02 -.169E+01 -.254E+01 -.304E+00 0.804E-04 0.625E-04 0.389E-04
-.126E+03 -.287E+02 -.103E+03 0.124E+03 0.289E+02 0.101E+03 0.271E+01 -.170E+00 0.260E+01 -.396E-04 0.202E-04 -.395E-04
0.828E+02 -.543E+02 -.921E+02 -.799E+02 0.537E+02 0.910E+02 -.286E+01 0.491E+00 0.114E+01 0.216E-04 0.511E-04 0.305E-04
0.554E+02 -.147E+03 -.630E+02 -.532E+02 0.146E+03 0.618E+02 -.218E+01 0.169E+01 0.127E+01 0.179E-04 -.915E-04 0.484E-04
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0.113E+03 0.229E+02 -.212E+02 -.113E+03 -.257E+02 0.228E+02 0.136E+00 0.280E+01 -.158E+01 0.914E-04 -.933E-04 0.659E-04
-.285E+02 -.160E+03 0.249E+02 0.301E+02 0.163E+03 -.261E+02 -.153E+01 -.247E+01 0.122E+01 -.347E-03 -.341E-03 0.222E-03
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-.298E+02 -.488E+02 -.490E+02 0.279E+02 0.515E+02 0.494E+02 0.177E+01 -.267E+01 -.457E+00 0.145E-03 -.211E-03 0.297E-04
-.383E+02 -.871E+02 -.566E+02 0.362E+02 0.867E+02 0.591E+02 0.197E+01 0.403E+00 -.263E+01 -.351E-04 -.792E-04 0.390E-04
-.203E+03 0.101E+03 0.501E+02 0.205E+03 -.103E+03 -.517E+02 -.208E+01 0.220E+01 0.162E+01 0.133E-03 0.431E-03 -.268E-04
0.558E+02 0.957E+02 0.858E+02 -.578E+02 -.960E+02 -.875E+02 0.205E+01 0.420E+00 0.172E+01 -.146E-03 -.200E-04 -.115E-03
0.803E+02 0.110E+03 -.991E+02 -.817E+02 -.110E+03 0.101E+03 0.135E+01 0.215E+00 -.169E+01 -.238E-03 -.331E-04 -.945E-04
-.896E+02 -.580E+02 0.262E+03 0.125E+03 0.534E+02 -.273E+03 -.357E+02 0.458E+01 0.110E+02 0.914E-04 -.940E-04 0.969E-04
0.692E+02 -.569E+02 -.100E+03 -.764E+02 0.539E+02 0.117E+03 0.697E+01 0.288E+01 -.171E+02 0.138E-03 -.211E-03 0.441E-03
0.600E+02 -.110E+03 0.243E+03 -.263E+02 0.101E+03 -.243E+03 -.338E+02 0.923E+01 -.922E+00 0.869E-04 -.157E-03 0.813E-04
0.228E+03 -.228E+03 -.553E+02 -.212E+03 0.262E+03 0.477E+02 -.160E+02 -.334E+02 0.756E+01 0.103E-03 -.194E-03 0.138E-03
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-.304E+03 -.173E+03 -.245E+02 0.330E+03 0.160E+03 -.127E+00 -.260E+02 0.131E+02 0.244E+02 -.120E-03 -.157E-03 0.692E-05
-.138E+02 0.464E+02 -.830E+01 0.138E+02 -.477E+02 0.897E+01 0.696E-01 0.134E+01 -.678E+00 -.398E-03 -.734E-04 0.373E-03
0.922E+02 0.422E+02 -.201E+03 -.907E+02 -.577E+02 0.205E+03 -.130E+01 0.156E+02 -.358E+01 -.575E-04 -.127E-03 0.183E-04
-.730E+01 -.119E+03 0.659E+02 -.598E+01 0.119E+03 -.710E+02 0.133E+02 0.155E+00 0.501E+01 -.189E-03 -.120E-03 0.729E-04
-.342E+02 0.126E+03 0.179E+01 0.334E+02 -.126E+03 -.166E+01 0.852E+00 0.710E+00 -.317E+00 -.333E-04 0.993E-04 -.118E-03
-.649E+02 0.766E+02 -.207E+03 0.524E+02 -.815E+02 0.212E+03 0.125E+02 0.517E+01 -.455E+01 0.855E-04 0.706E-04 -.895E-04
-.669E+02 0.180E+03 0.995E+02 0.526E+02 -.181E+03 -.105E+03 0.141E+02 0.104E+01 0.614E+01 0.327E-04 0.286E-04 0.106E-04
0.430E+02 0.270E+02 -.721E+02 -.446E+02 -.296E+02 0.764E+02 0.164E+01 0.264E+01 -.424E+01 0.200E-04 0.279E-06 0.173E-04
0.782E+01 -.741E+02 -.420E+02 -.668E+01 0.790E+02 0.438E+02 -.113E+01 -.487E+01 -.175E+01 0.183E-04 -.279E-04 0.223E-04
0.446E+02 -.489E+02 0.768E+02 -.508E+02 0.525E+02 -.807E+02 0.611E+01 -.361E+01 0.391E+01 0.269E-04 -.246E-04 0.166E-04
0.260E+02 0.631E+02 -.495E+02 -.268E+02 -.654E+02 0.543E+02 0.758E+00 0.233E+01 -.480E+01 0.317E-04 0.201E-04 0.180E-04
-.370E+02 0.601E+02 0.333E+02 0.417E+02 -.620E+02 -.353E+02 -.465E+01 0.192E+01 0.197E+01 0.129E-04 0.995E-05 0.262E-04
0.487E+02 0.579E+02 0.412E+02 -.525E+02 -.596E+02 -.445E+02 0.385E+01 0.167E+01 0.330E+01 0.224E-04 0.608E-05 0.113E-04
0.709E+02 0.139E+02 0.471E+02 -.747E+02 -.134E+02 -.508E+02 0.385E+01 -.592E+00 0.370E+01 0.702E-05 0.827E-05 -.528E-05
0.562E+02 0.404E+02 -.473E+02 -.585E+02 -.421E+02 0.518E+02 0.232E+01 0.178E+01 -.449E+01 0.107E-04 0.992E-05 0.272E-04
0.234E+01 0.678E+02 0.275E+02 0.900E+00 -.718E+02 -.292E+02 -.324E+01 0.395E+01 0.175E+01 0.243E-04 0.560E-05 0.256E-05
0.639E+02 -.610E+02 0.919E+02 -.684E+02 0.650E+02 -.973E+02 0.458E+01 -.406E+01 0.551E+01 0.159E-05 -.127E-04 -.139E-04
0.112E+03 0.105E+01 -.442E+02 -.120E+03 -.296E+01 0.474E+02 0.735E+01 0.193E+01 -.326E+01 -.318E-04 -.338E-04 0.464E-04
-.132E+02 -.349E+02 0.481E+02 0.142E+02 0.358E+02 -.509E+02 -.104E+01 -.887E+00 0.285E+01 -.304E-04 -.362E-04 0.324E-04
0.720E+01 -.625E+02 -.272E+02 -.728E+01 0.649E+02 0.292E+02 0.764E-01 -.244E+01 -.190E+01 -.266E-04 -.752E-04 0.345E-04
-.154E+02 0.412E+02 -.820E+01 0.169E+02 -.434E+02 0.978E+01 -.148E+01 0.214E+01 -.158E+01 -.764E-04 -.230E-04 0.132E-04
-.778E+01 0.230E+02 0.556E+02 0.787E+01 -.238E+02 -.586E+02 -.102E+00 0.756E+00 0.299E+01 -.533E-04 -.216E-04 -.662E-06
0.249E+02 0.597E+02 -.117E+01 -.268E+02 -.618E+02 -.886E-01 0.192E+01 0.205E+01 0.126E+01 0.779E-05 0.800E-04 0.508E-04
-.180E+02 0.434E+02 -.311E+02 0.205E+02 -.449E+02 0.324E+02 -.248E+01 0.146E+01 -.123E+01 -.101E-03 0.607E-04 -.419E-05
0.857E+02 -.181E+02 -.249E+02 -.926E+02 0.203E+02 0.237E+02 0.679E+01 -.218E+01 0.124E+01 0.240E-03 -.791E-04 0.321E-04
-.179E+02 -.444E+02 -.779E+02 0.211E+02 0.487E+02 0.825E+02 -.323E+01 -.430E+01 -.467E+01 -.128E-03 -.159E-03 -.177E-03
-.446E+02 -.378E+02 0.669E+02 0.494E+02 0.399E+02 -.717E+02 -.489E+01 -.211E+01 0.480E+01 0.489E-04 0.321E-04 -.848E-04
-.221E+01 -.555E+02 -.594E+02 0.318E+01 0.589E+02 0.659E+02 -.948E+00 -.336E+01 -.638E+01 -.358E-04 0.384E-04 0.106E-03
-.207E+02 -.101E+02 -.855E+02 0.202E+02 0.102E+02 0.908E+02 0.509E+00 -.800E-01 -.524E+01 -.879E-05 0.105E-04 -.107E-04
-.933E+02 0.157E+02 -.684E+01 0.981E+02 -.174E+02 0.594E+01 -.490E+01 0.175E+01 0.901E+00 -.234E-04 0.153E-05 -.105E-04
-.372E+02 -.610E+02 0.754E+02 0.403E+02 0.677E+02 -.784E+02 -.315E+01 -.671E+01 0.301E+01 0.341E-05 -.133E-04 -.158E-04
0.154E+02 -.471E+01 -.809E+02 -.155E+02 0.383E+01 0.862E+02 0.746E-01 0.875E+00 -.531E+01 -.132E-04 0.198E-04 0.111E-04
0.443E+02 0.263E+02 0.547E+01 -.475E+02 -.301E+02 -.776E+01 0.317E+01 0.376E+01 0.230E+01 -.111E-05 0.103E-04 0.157E-04
0.422E+02 -.636E+02 -.888E+01 -.444E+02 0.685E+02 0.796E+01 0.221E+01 -.478E+01 0.923E+00 -.295E-05 0.824E-05 0.157E-04
0.113E+02 -.816E+02 0.141E+02 -.115E+02 0.865E+02 -.162E+02 0.158E+00 -.493E+01 0.215E+01 -.222E-05 -.318E-04 0.150E-04
0.425E+01 -.353E+02 -.734E+02 -.399E+01 0.358E+02 0.787E+02 -.251E+00 -.582E+00 -.532E+01 -.361E-05 -.154E-04 0.290E-04
0.624E+02 -.142E+02 -.733E+00 -.672E+02 0.119E+02 -.342E+00 0.475E+01 0.231E+01 0.107E+01 -.823E-06 -.165E-04 0.122E-04
-.363E+02 -.876E+02 0.870E+02 0.384E+02 0.937E+02 -.919E+02 -.214E+01 -.616E+01 0.503E+01 0.127E-04 0.411E-05 -.427E-04
-.374E+02 -.893E+02 -.727E+02 0.378E+02 0.955E+02 0.787E+02 -.386E+00 -.603E+01 -.591E+01 -.134E-04 -.980E-05 0.313E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.542E+02 -.718E+00 0.163E+00 0.300E+01 0.257E-04 0.284E-04 -.208E-04
-.706E+02 0.255E+02 -.191E+02 0.731E+02 -.264E+02 0.208E+02 -.243E+01 0.836E+00 -.171E+01 0.349E-04 0.190E-04 -.189E-04
0.380E+02 0.426E+02 -.667E+00 -.407E+02 -.439E+02 0.167E+01 0.265E+01 0.131E+01 -.102E+01 -.548E-04 -.101E-04 -.373E-05
0.724E+01 0.424E+00 0.516E+02 -.777E+01 0.138E+01 -.541E+02 0.520E+00 -.181E+01 0.248E+01 -.198E-04 0.187E-04 -.264E-04
0.387E+02 -.251E+01 -.271E+02 -.411E+02 0.448E+01 0.273E+02 0.235E+01 -.196E+01 -.245E+00 -.616E-04 0.223E-04 -.120E-04
0.184E+02 0.568E+02 -.248E+02 -.194E+02 -.596E+02 0.252E+02 0.106E+01 0.286E+01 -.414E+00 -.403E-04 -.323E-04 -.212E-04
-.254E+02 -.577E+02 -.558E+02 0.265E+02 0.642E+02 0.575E+02 -.109E+01 -.675E+01 -.176E+01 0.241E-04 0.147E-03 0.217E-04
-.749E+02 0.567E+02 -.464E+02 0.806E+02 -.609E+02 0.480E+02 -.566E+01 0.414E+01 -.168E+01 0.118E-03 -.705E-04 0.136E-04
-.703E+02 0.114E+02 0.648E+02 0.758E+02 -.978E+01 -.698E+02 -.531E+01 -.155E+01 0.485E+01 0.352E-04 0.239E-04 -.214E-04
-.336E+02 0.833E+02 -.322E+02 0.354E+02 -.887E+02 0.363E+02 -.186E+01 0.542E+01 -.421E+01 0.865E-05 -.141E-04 0.237E-04
-----------------------------------------------------------------------------------------------
0.375E+02 -.594E+02 -.348E+02 0.981E-12 0.568E-13 0.355E-13 -.375E+02 0.594E+02 0.348E+02 -.618E-03 -.106E-02 0.201E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16333 10.57976 4.64101 -0.029840 -0.004477 0.010430
7.70823 7.96448 3.93040 -0.017663 -0.040094 -0.006707
3.80112 9.14972 3.17284 -0.001799 0.017709 -0.005966
19.66229 12.75560 7.53831 0.023415 0.009675 0.015154
16.76711 11.58505 7.59978 0.049217 -0.037341 0.008602
18.14758 15.49571 7.53919 0.006348 -0.007390 -0.004690
7.77415 9.82617 4.02132 0.119016 0.048090 0.063141
4.75239 10.74197 3.43622 0.001110 -0.013467 0.027678
10.52168 10.82465 5.17125 0.057906 0.002385 -0.021467
13.18911 9.51712 5.15922 0.027406 -0.014054 0.014431
10.96122 8.47872 7.03411 -0.040498 -0.019090 -0.026086
18.47332 11.46990 6.84495 -0.055426 0.071149 -0.057386
19.57587 14.48820 6.86451 -0.048025 -0.023340 -0.057999
19.38776 8.41986 6.77317 -0.005435 -0.051374 0.067756
17.42996 6.39367 5.70254 0.094911 0.073554 0.028315
17.28588 7.28821 8.62614 0.007474 -0.010182 0.167700
8.14851 10.45716 2.53888 0.057130 -0.021455 0.049176
8.98312 10.24312 5.07880 -0.184803 -0.065805 -0.084100
5.47187 11.25530 2.01428 -0.047189 0.078096 -0.076150
3.69771 11.96103 3.86533 -0.056907 -0.011456 0.015651
18.35272 11.64069 5.20185 0.048473 0.036974 -0.003822
19.08112 9.97978 7.19138 -0.002935 -0.031729 0.017098
19.44355 14.26161 5.20751 0.031857 0.091027 -0.024492
20.99790 15.33059 7.08307 0.001097 -0.177852 -0.159476
11.56785 9.56954 5.79588 -0.017251 -0.004354 -0.009538
10.07040 9.22183 8.31090 0.118403 0.041441 0.068373
13.85397 11.10814 5.23965 0.061556 -0.016332 -0.169122
18.02806 7.37093 7.03920 0.026124 -0.030405 -0.189243
18.34672 7.68254 9.92340 -0.045449 0.256731 0.051296
18.45563 5.12739 5.12026 -0.222299 -0.112453 0.320729
5.81282 10.01858 5.52418 0.005701 -0.012671 0.011888
6.39820 11.59890 4.99567 0.009197 0.014765 -0.010447
7.39554 10.88826 2.08759 -0.064863 0.019512 -0.043219
7.54532 7.49716 4.91306 0.002188 0.021905 0.004745
8.65800 7.57988 3.52926 0.009340 -0.010556 -0.000849
6.90588 7.63278 3.25321 0.003175 -0.008861 0.003265
3.01205 9.28221 2.41660 -0.006935 -0.006878 -0.000121
3.32570 8.79734 4.10153 0.001622 0.001954 0.004602
4.46912 8.35004 2.81984 0.005244 -0.009104 -0.000785
4.91065 11.72835 1.37623 0.064631 -0.055383 0.069508
2.84259 11.70521 4.24568 0.046111 0.016133 -0.023269
11.02139 11.23404 3.82963 0.005245 0.003329 -0.011794
10.48060 11.99726 6.09069 -0.003530 0.013630 0.021271
13.90978 8.46389 5.94264 0.000344 0.010543 0.000161
13.24271 9.15827 3.71099 -0.016088 0.001820 -0.019475
10.02424 7.49339 6.42034 0.005581 -0.002747 0.008092
12.14692 7.79517 7.61930 0.010517 0.003402 0.015397
9.12294 9.53959 8.13048 -0.103497 0.021706 -0.016565
10.53336 9.84945 8.96790 -0.021131 -0.058566 -0.055192
14.55819 11.40248 4.56374 -0.049385 -0.034867 0.043002
13.99660 11.56848 6.13199 0.026972 0.063035 0.125830
19.54779 12.78178 8.63556 0.022824 0.015365 0.010757
20.68768 12.39361 7.33960 -0.024759 -0.011177 0.008476
18.74744 12.47025 4.85658 -0.035819 -0.040371 0.037905
16.76285 11.41077 8.68586 0.026098 -0.003525 -0.000272
16.12466 10.82457 7.13166 -0.041973 -0.013688 0.010629
16.31963 12.57122 7.40806 -0.020535 0.035365 -0.001127
18.12648 16.50309 7.09585 -0.006318 0.005011 -0.006888
18.21384 15.61089 8.63247 0.006342 -0.003024 0.006146
17.18266 15.01455 7.31824 0.014022 -0.000504 -0.004693
19.69785 15.00411 4.63341 -0.027943 -0.074483 0.060685
21.01360 16.01286 7.76454 0.012406 0.177511 0.170128
19.72903 8.31756 5.32377 0.020432 0.004048 -0.043175
20.56350 8.01264 7.59744 -0.015070 -0.003223 -0.020491
16.17529 5.77171 6.20783 -0.032929 -0.024217 -0.009360
17.19277 7.26169 4.51454 -0.009576 -0.000188 0.015265
16.15191 8.25402 8.74005 0.009815 0.002363 -0.028753
16.78802 5.89244 8.81196 0.024718 0.011508 -0.018547
18.51443 8.66124 10.16773 -0.021936 -0.269753 -0.058288
19.15119 7.10474 10.14914 0.033494 0.010949 -0.002323
19.19387 5.34444 4.46575 0.224695 0.078048 -0.217367
18.73312 4.35877 5.73120 -0.044351 0.077699 -0.064038
-----------------------------------------------------------------------------------
total drift: -0.032056 -0.023452 0.015365
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5060907070 eV
energy without entropy= -383.5555141566 energy(sigma->0) = -383.52256519
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.506 0.017 2.195
6 0.671 1.504 0.017 2.192
7 0.667 0.958 0.331 1.956
8 0.672 0.958 0.318 1.948
9 0.677 0.963 0.268 1.908
10 0.678 0.984 0.239 1.902
11 0.679 0.981 0.235 1.896
12 0.666 0.960 0.335 1.961
13 0.672 0.958 0.317 1.947
14 0.673 0.965 0.274 1.913
15 0.678 0.979 0.234 1.891
16 0.679 0.980 0.238 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.952 0.010 4.203
20 1.245 2.943 0.010 4.198
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.950 0.010 4.202
24 1.245 2.947 0.011 4.202
25 0.974 2.195 0.006 3.174
26 0.964 2.233 0.014 3.212
27 0.964 2.236 0.014 3.214
28 0.975 2.195 0.006 3.175
29 0.960 2.240 0.014 3.213
30 0.965 2.233 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.163
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.159 0.004 0.000 0.163
70 0.161 0.004 0.000 0.166
71 0.163 0.004 0.000 0.167
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 708.670
User time (sec): 627.259
System time (sec): 81.411
Elapsed time (sec): 709.877
Maximum memory used (kb): 1304668.
Average memory used (kb): N/A
Minor page faults: 388563
Major page faults: 0
Voluntary context switches: 13567