Stage_1/OUTCAR.out output for 1025: Optical_PFA2PTFE6_geofrom1012
Status:
finished
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 2025.07.25 20:33:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical_PFA2PTFE6_geofrom1012
PREC = Accurate
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE O 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 F 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 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 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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-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 1.46 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06
0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06
1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06
1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06
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 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-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 F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Optical_PFA2PTFE6_geofrom1012
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 0.375 0.563 0.853- 20 1.36 19 1.37 2 1.58 5 1.69
2 0.246 0.665 0.912- 57 1.09 21 1.36 55 1.44 1 1.58
3 0.311 0.704 0.171- 23 1.35 24 1.36 55 1.36 22 1.37
4 0.271 0.454 0.584- 26 1.36 25 1.37 5 1.56 8 1.58
5 0.391 0.447 0.707- 27 1.36 56 1.41 4 1.56 1 1.69
6 0.491 0.189 0.705- 28 1.35 30 1.35 29 1.35 56 1.39
7 0.095 0.287 0.757- 31 1.35 32 1.37 10 1.58 8 1.59
8 0.139 0.339 0.594- 34 1.35 33 1.36 4 1.58 7 1.59
9 0.878 0.399 0.943- 36 1.36 35 1.37 12 1.60 10 1.64
10 0.932 0.277 0.820- 38 1.34 37 1.37 7 1.58 9 1.64
11 0.818 0.684 0.816- 39 1.36 40 1.36 12 1.57 14 1.58
12 0.784 0.546 0.916- 42 1.35 41 1.37 11 1.57 9 1.60
13 0.721 0.726 0.529- 44 1.35 43 1.36 16 1.55 14 1.57
14 0.823 0.648 0.645- 46 1.36 45 1.36 13 1.57 11 1.58
15 0.924 0.906 0.407- 48 1.36 47 1.37 18 1.54 16 1.55
16 0.770 0.882 0.479- 50 1.36 49 1.37 13 1.55 15 1.55
17 0.835 0.088 0.189- 58 1.09 52 1.36 51 1.37 18 1.53
18 0.933 0.054 0.322- 54 1.37 53 1.38 17 1.53 15 1.54
19 0.409 0.478 0.974- 1 1.37
20 0.479 0.669 0.828- 1 1.36
21 0.213 0.766 0.805- 2 1.36
22 0.208 0.596 0.200- 3 1.37
23 0.287 0.818 0.264- 3 1.35
24 0.447 0.648 0.203- 3 1.36
25 0.336 0.425 0.451- 4 1.37
26 0.222 0.596 0.576- 4 1.36
27 0.516 0.490 0.636- 5 1.36
28 0.560 0.222 0.577- 6 1.35
29 0.406 0.069 0.680- 6 1.35
30 0.591 0.149 0.809- 6 1.35
31 0.152 0.150 0.775- 7 1.35
32 0.165 0.383 0.853- 7 1.37
33 0.186 0.216 0.522- 8 1.36
34 0.025 0.399 0.519- 8 1.35
35 0.774 0.321 0.021- 9 1.37
36 0.989 0.430 0.039- 9 1.36
37 0.932 0.149 0.901- 10 1.37
38 0.835 0.257 0.710- 10 1.34
39 0.717 0.791 0.846- 11 1.36
40 0.951 0.739 0.861- 11 1.36
41 0.768 0.604 0.055- 12 1.37
42 0.653 0.488 0.872- 12 1.35
43 0.715 0.635 0.410- 13 1.36
44 0.581 0.746 0.580- 13 1.35
45 0.795 0.501 0.632- 14 1.36
46 0.965 0.670 0.600- 14 1.36
47 0.030 0.916 0.515- 15 1.37
48 0.958 0.791 0.316- 15 1.36
49 0.760 0.973 0.600- 16 1.37
50 0.665 0.923 0.378- 16 1.36
51 0.813 0.964 0.105- 17 1.37
52 0.701 0.147 0.226- 17 1.36
53 0.075 0.065 0.270- 18 1.38
54 0.910 0.165 0.423- 18 1.37
55 0.303 0.755 0.029- 3 1.36 2 1.44
56 0.407 0.303 0.764- 6 1.39 5 1.41
57 0.147 0.606 0.951- 2 1.09
58 0.896 0.170 0.126- 17 1.09
LATTYP: Found a simple cubic cell.
ALAT = 9.0396103300
Lattice vectors:
A1 = ( 9.0396103300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.0396103300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 9.0396103300)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 738.6677
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
position of ions in fractional coordinates (direct lattice)
0.375067750 0.563257070 0.853110120
0.245526780 0.664590140 0.911926760
0.310764760 0.703562720 0.171132510
0.270966650 0.454159030 0.584078990
0.391120200 0.447262370 0.707050850
0.491346670 0.188795140 0.705216510
0.095193420 0.287488700 0.757123540
0.139213390 0.338977300 0.594361770
0.877719560 0.398737750 0.942697620
0.931952980 0.276589250 0.819836190
0.818071090 0.684075180 0.816297060
0.783824760 0.545896710 0.916090850
0.720790090 0.726448340 0.529390550
0.823423570 0.647843470 0.645250920
0.924401230 0.906458900 0.407206540
0.769942510 0.882482450 0.478607280
0.834701100 0.088146380 0.188924570
0.933020620 0.054285860 0.322364990
0.409416320 0.477973990 0.974024130
0.479091860 0.668934280 0.828323820
0.213370380 0.765945220 0.805457520
0.208358120 0.596210500 0.199521250
0.286945820 0.817763540 0.263671900
0.446909780 0.648322190 0.202916150
0.336252040 0.424575820 0.451007640
0.221976960 0.595876850 0.575842740
0.516347110 0.489768310 0.636147500
0.559919210 0.222219870 0.577383890
0.406169350 0.068702110 0.679546840
0.591355440 0.148812780 0.808757360
0.152394350 0.150459170 0.774586110
0.164717910 0.382683790 0.853238140
0.185640990 0.216147930 0.521550260
0.025352080 0.399124160 0.518619770
0.774098880 0.321270990 0.021439780
0.989198750 0.430039720 0.039254730
0.932428940 0.148649390 0.900941320
0.835017720 0.256881360 0.709832360
0.716641430 0.790515540 0.845584410
0.950824270 0.738569720 0.860786350
0.767892350 0.603562180 0.055300330
0.653336670 0.487585360 0.871753580
0.715131510 0.634816240 0.409602410
0.581182860 0.745853170 0.579760660
0.794795740 0.500806090 0.632271530
0.965077140 0.669972360 0.600328120
0.029789510 0.916365670 0.515350380
0.958343950 0.791428820 0.316150940
0.759966210 0.972592480 0.599959430
0.664682310 0.923113240 0.378346590
0.813150750 0.963896890 0.104874390
0.700708630 0.146767770 0.225848260
0.075409440 0.065418120 0.269879730
0.909993950 0.164965190 0.422782530
0.303100010 0.754780590 0.029346310
0.407266040 0.302820840 0.763721380
0.147058550 0.606097840 0.951240010
0.896258290 0.169630650 0.125754940
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.055312119 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.055312119 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.055312119 0.000000000 0.000000000 0.500000000
Length of vectors
0.055312119 0.055312119 0.055312119
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.055312 0.000000 0.000000 1.000000
0.000000 0.055312 0.000000 1.000000
0.000000 0.000000 0.055312 1.000000
0.055312 0.055312 0.000000 1.000000
0.000000 0.055312 0.055312 1.000000
0.055312 0.000000 0.055312 1.000000
0.055312 0.055312 0.055312 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 58
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 4255 max aug-charges IRDMAX= 3993
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 18 36 2 2
NGX,Y,Z is equivalent to a cutoff of 11.03, 11.03, 11.03 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.07, 22.07, 22.07 a.u.
SYSTEM = Optical_PFA2PTFE6_geofrom1012
POSCAR = Optical_PFA2PTFE6_geofrom1012
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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. 14.74 14.74 14.74*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 = -0.00025 -0.00025 -0.00025 -0.00025
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= -0.187E-26a.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 19.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 338.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.74 85.94
Fermi-wavevector in a.u.,A,eV,Ry = 1.261529 2.383945 21.653077 1.591456
Thomas-Fermi vector in A = 2.394984
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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 35
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 : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05531212 0.00000000 0.00000000 0.125
0.00000000 0.05531212 0.00000000 0.125
0.00000000 0.00000000 0.05531212 0.125
0.05531212 0.05531212 0.00000000 0.125
0.00000000 0.05531212 0.05531212 0.125
0.05531212 0.00000000 0.05531212 0.125
0.05531212 0.05531212 0.05531212 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.37506775 0.56325707 0.85311012
0.24552678 0.66459014 0.91192676
0.31076476 0.70356272 0.17113251
0.27096665 0.45415903 0.58407899
0.39112020 0.44726237 0.70705085
0.49134667 0.18879514 0.70521651
0.09519342 0.28748870 0.75712354
0.13921339 0.33897730 0.59436177
0.87771956 0.39873775 0.94269762
0.93195298 0.27658925 0.81983619
0.81807109 0.68407518 0.81629706
0.78382476 0.54589671 0.91609085
0.72079009 0.72644834 0.52939055
0.82342357 0.64784347 0.64525092
0.92440123 0.90645890 0.40720654
0.76994251 0.88248245 0.47860728
0.83470110 0.08814638 0.18892457
0.93302062 0.05428586 0.32236499
0.40941632 0.47797399 0.97402413
0.47909186 0.66893428 0.82832382
0.21337038 0.76594522 0.80545752
0.20835812 0.59621050 0.19952125
0.28694582 0.81776354 0.26367190
0.44690978 0.64832219 0.20291615
0.33625204 0.42457582 0.45100764
0.22197696 0.59587685 0.57584274
0.51634711 0.48976831 0.63614750
0.55991921 0.22221987 0.57738389
0.40616935 0.06870211 0.67954684
0.59135544 0.14881278 0.80875736
0.15239435 0.15045917 0.77458611
0.16471791 0.38268379 0.85323814
0.18564099 0.21614793 0.52155026
0.02535208 0.39912416 0.51861977
0.77409888 0.32127099 0.02143978
0.98919875 0.43003972 0.03925473
0.93242894 0.14864939 0.90094132
0.83501772 0.25688136 0.70983236
0.71664143 0.79051554 0.84558441
0.95082427 0.73856972 0.86078635
0.76789235 0.60356218 0.05530033
0.65333667 0.48758536 0.87175358
0.71513151 0.63481624 0.40960241
0.58118286 0.74585317 0.57976066
0.79479574 0.50080609 0.63227153
0.96507714 0.66997236 0.60032812
0.02978951 0.91636567 0.51535038
0.95834395 0.79142882 0.31615094
0.75996621 0.97259248 0.59995943
0.66468231 0.92311324 0.37834659
0.81315075 0.96389689 0.10487439
0.70070863 0.14676777 0.22584826
0.07540944 0.06541812 0.26987973
0.90999395 0.16496519 0.42278253
0.30310001 0.75478059 0.02934631
0.40726604 0.30282084 0.76372138
0.14705855 0.60609784 0.95124001
0.89625829 0.16963065 0.12575494
position of ions in cartesian coordinates (Angst):
3.39046631 5.09162443 7.71178305
2.21946642 6.00763589 8.24346256
2.80919233 6.35993283 1.54697121
2.44943293 4.10542066 5.27984647
3.53557420 4.04307754 6.39146417
4.44158243 1.70663450 6.37488245
0.86051142 2.59878582 6.84410177
1.25843480 3.06422270 5.37279880
7.93424280 3.60443388 8.52161914
8.42449179 2.50025904 7.41099969
7.39504388 6.18377306 7.37900734
7.08547040 4.93469354 8.28110431
6.51566154 6.56680992 4.78548428
7.44342821 5.85625252 5.83281688
8.35622691 8.19403524 3.68098845
6.95998027 7.97729747 4.32642331
7.54537269 0.79680893 1.70780449
8.43414283 0.49072302 2.91405389
3.70096400 4.32069862 8.80479859
4.33080373 6.04690523 7.48772456
1.92878509 6.92384632 7.28102212
1.88347621 5.38951059 1.80359435
2.59387840 7.39226374 2.38349123
4.03989026 5.86057997 1.83428293
3.03958741 3.83799997 4.07693332
2.00658522 5.38649453 5.20539398
4.66757667 4.42731467 5.75052551
5.06145147 2.00878103 5.21932538
3.67161265 0.62104030 6.14283863
5.34562274 1.34520954 7.31085139
1.37758554 1.36009227 7.00195660
1.48898572 3.45931234 7.71294030
1.67812221 1.95389306 4.71461112
0.22917292 3.60792688 4.68812063
6.99755223 2.90416456 0.19380726
8.94197124 3.88739150 0.35484746
8.42879428 1.34373256 8.14415846
7.54823481 2.32210740 6.41660793
6.47815927 7.14595244 7.64375357
8.59508089 6.67638247 7.78117318
6.94144762 5.45596692 0.49989343
5.90590891 4.40758166 7.88031267
6.46451019 5.73849144 3.70264618
5.25366658 6.74222202 5.24081045
7.18464378 4.52709190 5.71548825
8.72392128 6.05628907 5.42673227
0.26928556 8.28358858 4.65856662
8.66305587 7.15420814 2.85788130
6.86979840 8.79185703 5.42339946
6.00846908 8.34458398 3.42010574
7.35056592 8.71325228 0.94802362
6.33413297 1.32672345 2.04158026
0.68167195 0.59135431 2.43960760
8.22599071 1.49122104 3.82178933
2.73990598 6.82292242 0.26527921
3.68152630 2.73738239 6.90374368
1.32935199 5.47888830 8.59883902
8.10182570 1.53339498 1.13677565
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13397
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 13478
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 13478
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 13478
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 13448
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 13448
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 13448
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 13416
maximum and minimum number of plane-waves per node : 13478 13397
maximum number of plane-waves: 13478
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 14
IXMIN= -15 IYMIN= -15 IZMIN= -15
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
NGX is ok and might be reduce to 60
NGY is ok and might be reduce to 60
NGZ is ok and might be reduce to 60
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 242355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 19635. kBytes
fftplans : 20519. kBytes
grid : 50707. kBytes
one-center: 178. kBytes
wavefun : 121316. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 29 NGY = 29 NGZ = 29
(NGX =120 NGY =120 NGZ =120)
gives a total of 24389 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 338.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 4091
Maximum index for augmentation-charges 1229 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.196
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.2470771E+04 (-0.1691951E+05)
number of electron 338.0000000 magnetization
augmentation part 338.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15628.45037054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1642.60654690
PAW double counting = 22062.24502350 -22259.76628371
entropy T*S EENTRO = 0.01428824
eigenvalues EBANDS = -1454.29171703
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2470.77069543 eV
energy without entropy = 2470.75640719 energy(sigma->0) = 2470.76593268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) :-0.2622403E+04 (-0.2569960E+04)
number of electron 338.0000000 magnetization
augmentation part 338.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15628.45037054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1642.60654690
PAW double counting = 22062.24502350 -22259.76628371
entropy T*S EENTRO = 0.01600129
eigenvalues EBANDS = -4076.69678800
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.63266250 eV
energy without entropy = -151.64866379 energy(sigma->0) = -151.63799626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.1803460E+03 (-0.1791967E+03)
number of electron 338.0000000 magnetization
augmentation part 338.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15628.45037054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1642.60654690
PAW double counting = 22062.24502350 -22259.76628371
entropy T*S EENTRO = 0.02949224
eigenvalues EBANDS = -4257.05629745
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.97868099 eV
energy without entropy = -332.00817323 energy(sigma->0) = -331.98851174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3900
total energy-change (2. order) :-0.3176922E+01 (-0.3166366E+01)
number of electron 338.0000000 magnetization
augmentation part 338.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15628.45037054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1642.60654690
PAW double counting = 22062.24502350 -22259.76628371
entropy T*S EENTRO = 0.02972080
eigenvalues EBANDS = -4260.23344834
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.15560332 eV
energy without entropy = -335.18532412 energy(sigma->0) = -335.16551025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) :-0.7960511E-01 (-0.7952131E-01)
number of electron 338.0000020 magnetization
augmentation part 50.8246623 magnetization
Broyden mixing:
rms(total) = 0.31062E+01 rms(broyden)= 0.30839E+01
rms(prec ) = 0.37702E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15628.45037054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1642.60654690
PAW double counting = 22062.24502350 -22259.76628371
entropy T*S EENTRO = 0.02972418
eigenvalues EBANDS = -4260.31305683
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.23520843 eV
energy without entropy = -335.26493261 energy(sigma->0) = -335.24511649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1399264E+02 (-0.4387183E+01)
number of electron 338.0000019 magnetization
augmentation part 48.3713956 magnetization
Broyden mixing:
rms(total) = 0.15938E+01 rms(broyden)= 0.15904E+01
rms(prec ) = 0.17688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
1.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15885.86516150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1662.78615666
PAW double counting = 25376.48892603 -25583.17556646
entropy T*S EENTRO = 0.02731736
eigenvalues EBANDS = -3999.91744981
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.24256964 eV
energy without entropy = -321.26988700 energy(sigma->0) = -321.25167543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.8416112E+00 (-0.5386804E+00)
number of electron 338.0000018 magnetization
augmentation part 48.2964751 magnetization
Broyden mixing:
rms(total) = 0.74635E+00 rms(broyden)= 0.74617E+00
rms(prec ) = 0.84075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
1.1080 2.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15925.37756718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1666.69269338
PAW double counting = 28052.27254465 -28254.65153639
entropy T*S EENTRO = 0.03029177
eigenvalues EBANDS = -3967.78059276
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.40095846 eV
energy without entropy = -320.43125023 energy(sigma->0) = -320.41105572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) : 0.7487397E-01 (-0.1202744E+00)
number of electron 338.0000018 magnetization
augmentation part 48.4660158 magnetization
Broyden mixing:
rms(total) = 0.16749E+00 rms(broyden)= 0.16718E+00
rms(prec ) = 0.22773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
2.3611 0.9912 0.9912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15936.58019617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1668.62312881
PAW double counting = 30327.11082536 -30526.15948729
entropy T*S EENTRO = 0.02592597
eigenvalues EBANDS = -3961.75948924
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.32608449 eV
energy without entropy = -320.35201046 energy(sigma->0) = -320.33472648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.2108600E-01 (-0.2609029E-01)
number of electron 338.0000017 magnetization
augmentation part 48.3631521 magnetization
Broyden mixing:
rms(total) = 0.70871E-01 rms(broyden)= 0.70674E-01
rms(prec ) = 0.97212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
2.4260 1.1270 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15948.13903480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.70805737
PAW double counting = 30743.77511817 -30942.82167554
entropy T*S EENTRO = 0.02639443
eigenvalues EBANDS = -3951.26706619
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.30499849 eV
energy without entropy = -320.33139292 energy(sigma->0) = -320.31379664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) : 0.1947202E-02 (-0.3981660E-02)
number of electron 338.0000017 magnetization
augmentation part 48.3385002 magnetization
Broyden mixing:
rms(total) = 0.38812E-01 rms(broyden)= 0.38767E-01
rms(prec ) = 0.54827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
2.4800 1.9286 0.9401 0.9401 0.7235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15948.23288116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.88437252
PAW double counting = 30873.45242443 -31072.37213807
entropy T*S EENTRO = 0.02483006
eigenvalues EBANDS = -3951.47286716
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.30305129 eV
energy without entropy = -320.32788135 energy(sigma->0) = -320.31132798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.2144935E-02 (-0.8876335E-03)
number of electron 338.0000017 magnetization
augmentation part 48.3509864 magnetization
Broyden mixing:
rms(total) = 0.15191E-01 rms(broyden)= 0.15154E-01
rms(prec ) = 0.28349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
2.4897 1.9566 1.0490 0.9931 0.9931 0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15944.42687737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.74638850
PAW double counting = 30905.89520652 -31104.67582749
entropy T*S EENTRO = 0.02511380
eigenvalues EBANDS = -3955.27811839
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.30090636 eV
energy without entropy = -320.32602016 energy(sigma->0) = -320.30927762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) : 0.4210926E-03 (-0.3473088E-03)
number of electron 338.0000018 magnetization
augmentation part 48.3571196 magnetization
Broyden mixing:
rms(total) = 0.85882E-02 rms(broyden)= 0.85466E-02
rms(prec ) = 0.17865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
2.4970 2.0300 0.9948 0.9948 0.9983 0.9707 0.5746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15942.88298801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.70307562
PAW double counting = 30900.83607346 -31099.62744594
entropy T*S EENTRO = 0.02454677
eigenvalues EBANDS = -3956.76695523
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.30048526 eV
energy without entropy = -320.32503204 energy(sigma->0) = -320.30866752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.1366272E-03 (-0.1076225E-03)
number of electron 338.0000018 magnetization
augmentation part 48.3573569 magnetization
Broyden mixing:
rms(total) = 0.51565E-02 rms(broyden)= 0.51338E-02
rms(prec ) = 0.11152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
2.6872 2.2878 2.0389 0.9527 0.9527 0.9776 0.9776 0.5735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15941.78165493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.69109194
PAW double counting = 30894.68351800 -31093.49492247
entropy T*S EENTRO = 0.02465212
eigenvalues EBANDS = -3957.83624136
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.30034864 eV
energy without entropy = -320.32500075 energy(sigma->0) = -320.30856601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.4536623E-04 (-0.6006381E-04)
number of electron 338.0000018 magnetization
augmentation part 48.3570607 magnetization
Broyden mixing:
rms(total) = 0.29345E-02 rms(broyden)= 0.29167E-02
rms(prec ) = 0.52707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
3.0666 2.4376 1.8941 1.0794 1.0794 0.9706 0.9706 0.9481 0.5663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15940.69360408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.68543018
PAW double counting = 30888.08230280 -31086.91554472
entropy T*S EENTRO = 0.02440075
eigenvalues EBANDS = -3958.89658701
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.30039400 eV
energy without entropy = -320.32479475 energy(sigma->0) = -320.30852759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.1167391E-03 (-0.4155851E-04)
number of electron 338.0000018 magnetization
augmentation part 48.3566979 magnetization
Broyden mixing:
rms(total) = 0.23835E-02 rms(broyden)= 0.23753E-02
rms(prec ) = 0.36009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
3.4966 2.4450 1.8393 1.5380 1.0861 0.9839 0.9839 0.7576 0.7576 0.5680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15940.29910804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.68039806
PAW double counting = 30887.74185228 -31086.57026162
entropy T*S EENTRO = 0.02445890
eigenvalues EBANDS = -3959.29105840
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.30051074 eV
energy without entropy = -320.32496964 energy(sigma->0) = -320.30866371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3450
total energy-change (2. order) :-0.5908506E-04 (-0.7103997E-05)
number of electron 338.0000018 magnetization
augmentation part 48.3563325 magnetization
Broyden mixing:
rms(total) = 0.13552E-02 rms(broyden)= 0.13499E-02
rms(prec ) = 0.20516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
3.8781 2.5049 1.9923 1.6975 0.9711 0.9711 1.0202 1.0202 0.9092 0.9092
0.5641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15940.14568748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.67792088
PAW double counting = 30888.53874412 -31087.36110409
entropy T*S EENTRO = 0.02440926
eigenvalues EBANDS = -3959.44806060
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.30056983 eV
energy without entropy = -320.32497909 energy(sigma->0) = -320.30870625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.2390836E-04 (-0.1660250E-05)
number of electron 338.0000018 magnetization
augmentation part 48.3563431 magnetization
Broyden mixing:
rms(total) = 0.51028E-03 rms(broyden)= 0.50855E-03
rms(prec ) = 0.85597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
4.4935 2.5872 2.3821 1.5831 1.5831 0.8958 0.8958 0.9831 0.9831 1.0063
0.9121 0.5637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15940.00700396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.67520356
PAW double counting = 30888.80217152 -31087.62092397
entropy T*S EENTRO = 0.02442660
eigenvalues EBANDS = -3959.58767555
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.30059374 eV
energy without entropy = -320.32502033 energy(sigma->0) = -320.30873594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.7950941E-05 (-0.8011990E-06)
number of electron 338.0000018 magnetization
augmentation part 48.3563431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -9775.43147385
-Hartree energ DENC = -15939.98333632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.67524337
PAW double counting = 30889.44780295 -31088.26513643
entropy T*S EENTRO = 0.02442522
eigenvalues EBANDS = -3959.61280855
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.30060169 eV
energy without entropy = -320.32502690 energy(sigma->0) = -320.30874343
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -60.8145 7 -59.1695 8 -59.0039 9 -59.2235 10 -59.2679
11 -59.0763 12 -59.0513 13 -58.8301 14 -58.9996 15 -58.6531
16 -58.7372 17 -57.5176 18 -58.2880 19 -81.3567 20 -81.3645
21 -81.0339 22 -81.4735 23 -81.3589 24 -81.1612 25 -81.5071
26 -81.7379 27 -81.6319 28 -81.6851 29 -81.4163 30 -81.4906
31 -81.9065 32 -82.3781 33 -81.7056 34 -81.8820 35 -81.8981
36 -82.1611 37 -81.9412 38 -82.0968 39 -81.7905 40 -81.9962
41 -81.7366 42 -81.8519 43 -81.6192 44 -81.6468 45 -81.9935
46 -81.9720 47 -81.4615 48 -81.6243 49 -81.6976 50 -81.6718
51 -80.9180 52 -80.8285 53 -81.3283 54 -81.4560 55 -77.2507
56 -77.6569 57 -38.2407 58 -37.9481
E-fermi : -2.4246 XC(G=0): -7.9790 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -28.1214 2.00000
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165 -3.2769 2.00000
166 -3.0666 2.00006
167 -2.9121 2.00305
168 -2.6024 2.01875
169 -2.5847 1.98018
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204 8.4031 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -28.1259 2.00000
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5 -27.9547 2.00000
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14 -26.9207 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1569.89543 -2983.47366 -5222.15678 120.51928 430.17750 -80.04210
Hartree 6801.09119 5554.86446 3583.98007 132.67359 259.69324 -122.63686
E(xc) -1775.30409 -1775.07206 -1775.67591 -0.14535 0.79615 0.12761
Local -10433.43290 -7762.64984 -3587.41559 -253.94197 -635.05206 226.68676
n-local -1553.47518 -1549.99875 -1552.02339 -1.25027 4.15832 2.23682
augment 646.39524 646.25016 650.25856 -0.14448 -7.66114 -3.27529
Kinetic 7261.49278 7231.56592 7263.17515 4.33918 -57.36694 -22.84793
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2468929 -32.6322506 -33.9764066 2.0499814 -5.2549216 0.2490067
in kB -37.4086744 -70.7796613 -73.6951484 4.4464292 -11.3979749 0.5400979
external PRESSURE = -60.6278280 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.406E+03 -.181E+03 0.724E+02 -.459E+03 0.188E+03 -.539E+02 0.536E+02 -.660E+01 -.184E+02 -.137E-02 0.184E-03 0.161E-02
0.499E+02 0.246E+03 0.220E+03 -.608E+02 -.301E+03 -.228E+03 0.110E+02 0.541E+02 0.769E+01 -.113E-02 -.100E-02 -.146E-02
-.291E+03 -.755E+02 0.146E+03 0.345E+03 0.830E+02 -.163E+03 -.535E+02 -.758E+01 0.166E+02 0.118E-02 0.160E-02 -.779E-03
-.386E+03 -.481E+02 -.153E+03 0.425E+03 0.509E+02 0.192E+03 -.392E+02 -.280E+01 -.385E+02 0.665E-03 -.588E-03 0.222E-02
-.139E+03 0.239E+03 0.309E+03 0.153E+03 -.282E+03 -.343E+03 -.138E+02 0.425E+02 0.334E+02 -.406E-03 -.164E-02 -.109E-02
0.868E+02 -.196E+03 -.206E+03 -.914E+02 0.229E+03 0.249E+03 0.460E+01 -.334E+02 -.430E+02 0.478E-03 0.444E-03 0.229E-02
0.430E+03 -.116E+03 0.309E+03 -.470E+03 0.131E+03 -.345E+03 0.401E+02 -.154E+02 0.360E+02 0.170E-02 -.136E-02 0.189E-03
0.987E+02 0.174E+03 0.180E+03 -.107E+03 -.216E+03 -.211E+03 0.867E+01 0.427E+02 0.307E+02 0.793E-03 -.230E-02 -.185E-02
0.444E+03 -.175E+03 0.463E+00 -.492E+03 0.197E+03 0.117E+02 0.485E+02 -.213E+02 -.121E+02 0.276E-02 0.127E-02 0.458E-03
-.467E+03 -.897E+02 0.261E+03 0.518E+03 0.941E+02 -.278E+03 -.503E+02 -.441E+01 0.176E+02 -.218E-02 -.167E-02 0.404E-03
0.586E+02 -.258E+03 0.215E+02 -.665E+02 0.298E+03 0.137E+02 0.781E+01 -.403E+02 -.353E+02 -.143E-02 0.126E-02 0.136E-02
-.376E+02 -.374E+03 -.302E+02 0.493E+02 0.415E+03 0.153E+02 -.117E+02 -.411E+02 0.147E+02 -.797E-04 -.188E-04 -.260E-02
0.595E+02 0.178E+03 -.236E+03 -.794E+02 -.185E+03 0.273E+03 0.199E+02 0.706E+01 -.365E+02 0.750E-03 -.645E-03 0.478E-05
0.416E+02 0.985E+01 -.386E+02 -.465E+02 -.128E+02 0.405E+02 0.502E+01 0.296E+01 -.207E+01 0.807E-04 0.517E-03 -.110E-04
-.409E+02 -.316E+02 0.967E+01 0.442E+02 0.359E+02 -.131E+02 -.322E+01 -.431E+01 0.338E+01 -.189E-03 -.102E-03 0.370E-06
-----------------------------------------------------------------------------------------------
0.209E+02 -.147E+02 0.172E+02 -.213E-12 -.426E-12 0.599E-12 -.209E+02 0.147E+02 -.172E+02 -.101E-02 0.671E-02 0.269E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.39047 5.09162 7.71178 -0.037481 0.026686 0.204633
2.21947 6.00764 8.24346 0.000172 0.135638 -0.114076
2.80919 6.35993 1.54697 0.070442 -0.116057 0.057603
2.44943 4.10542 5.27985 0.098502 -0.021524 -0.117714
3.53557 4.04308 6.39146 0.152041 0.034668 0.104243
4.44158 1.70663 6.37488 0.012389 -0.198654 -0.078919
0.86051 2.59879 6.84410 -0.018101 -0.168036 0.148094
1.25843 3.06422 5.37280 0.020664 -0.073822 -0.004674
7.93424 3.60443 8.52162 -0.119714 0.018085 -0.014689
8.42449 2.50026 7.41100 0.108799 0.147945 0.199655
7.39504 6.18377 7.37901 0.018486 0.079156 -0.059349
7.08547 4.93469 8.28110 -0.234294 -0.176248 0.029773
6.51566 6.56681 4.78548 0.119599 0.032161 -0.040942
7.44343 5.85625 5.83282 -0.023144 -0.008766 0.067008
8.35623 8.19404 3.68099 0.092738 0.045095 0.098797
6.95998 7.97730 4.32642 -0.108391 0.036657 0.151362
7.54537 0.79681 1.70780 -0.059709 -0.102014 -0.046790
8.43414 0.49072 2.91405 0.024816 0.104783 -0.042937
3.70096 4.32070 8.80480 0.022343 0.058965 -0.096209
4.33080 6.04691 7.48772 -0.066400 -0.083117 -0.044616
1.92879 6.92385 7.28102 -0.022878 0.058253 -0.051809
1.88348 5.38951 1.80359 0.071307 0.027076 0.065548
2.59388 7.39226 2.38349 -0.033583 0.089125 -0.007724
4.03989 5.86058 1.83428 -0.101287 0.021284 0.121862
3.03959 3.83800 4.07693 0.035538 -0.065318 0.039748
2.00659 5.38649 5.20539 -0.112441 -0.052805 0.082851
4.66758 4.42731 5.75053 -0.040946 0.006500 0.040675
5.06145 2.00878 5.21933 0.096273 0.068117 0.003844
3.67161 0.62104 6.14284 -0.033095 0.062660 0.063183
5.34562 1.34521 7.31085 -0.025404 0.023329 0.035072
1.37759 1.36009 7.00196 0.046887 0.114350 0.072138
1.48899 3.45931 7.71294 -0.012658 -0.040327 -0.046142
1.67812 1.95389 4.71461 -0.068589 -0.028191 -0.030569
0.22917 3.60793 4.68812 -0.072438 0.028591 -0.015168
6.99755 2.90416 0.19381 0.009381 0.036126 -0.012093
8.94197 3.88739 0.35485 -0.009924 -0.075878 0.041638
8.42879 1.34373 8.14416 -0.026085 0.032214 -0.093146
7.54823 2.32211 6.41661 -0.159656 0.003771 -0.139833
6.47816 7.14595 7.64375 0.056512 -0.079707 0.012664
8.59508 6.67638 7.78117 0.055943 -0.005079 0.010038
6.94145 5.45597 0.49989 0.015062 -0.026536 -0.077268
5.90591 4.40758 7.88031 0.269775 0.048255 0.006170
6.46451 5.73849 3.70265 0.078695 0.054826 -0.043959
5.25367 6.74222 5.24081 -0.039076 0.110056 0.052329
7.18464 4.52709 5.71549 -0.017575 0.033783 -0.102311
8.72392 6.05629 5.42673 -0.147593 -0.035285 -0.007075
0.26929 8.28359 4.65857 0.046708 0.052828 -0.028254
8.66306 7.15421 2.85788 -0.016978 0.013578 -0.072742
6.86980 8.79186 5.42340 0.018439 0.005973 -0.028385
6.00847 8.34458 3.42011 0.003058 0.005102 0.046634
7.35057 8.71325 0.94802 -0.049627 -0.079913 -0.010186
6.33413 1.32672 2.04158 -0.006605 -0.051337 0.066724
0.68167 0.59135 2.43961 0.051131 -0.062956 0.019217
8.22599 1.49122 3.82179 -0.083596 0.018802 -0.014268
2.73991 6.82292 0.26528 -0.031391 -0.178442 -0.171079
3.68153 2.73738 6.90374 0.009625 0.095253 -0.011678
1.32935 5.47889 8.59884 0.129301 0.021818 -0.156577
8.10183 1.53339 1.13678 0.044032 -0.021494 -0.060323
-----------------------------------------------------------------------------------
total drift: -0.003050 0.005926 -0.001425
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.3006016869 eV
energy without entropy= -320.3250269049 energy(sigma->0) = -320.30874343
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 4.7 %
volume of typ 2: 7.6 %
volume of typ 3: 0.4 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.669 1.290 0.076 2.035
2 0.670 1.354 0.069 2.093
3 0.636 1.290 0.135 2.062
4 0.667 1.339 0.082 2.088
5 0.665 1.315 0.073 2.053
6 0.634 1.286 0.136 2.056
7 0.669 1.323 0.079 2.071
8 0.665 1.331 0.083 2.079
9 0.668 1.298 0.076 2.042
10 0.665 1.314 0.082 2.061
11 0.666 1.335 0.083 2.083
12 0.668 1.324 0.081 2.073
13 0.667 1.346 0.084 2.096
14 0.669 1.339 0.082 2.090
15 0.666 1.349 0.082 2.098
16 0.669 1.347 0.081 2.098
17 0.672 1.375 0.080 2.127
18 0.671 1.354 0.081 2.106
19 1.484 3.724 0.012 5.220
20 1.485 3.734 0.012 5.232
21 1.481 3.729 0.012 5.222
22 1.482 3.728 0.011 5.222
23 1.483 3.731 0.012 5.226
24 1.483 3.728 0.012 5.223
25 1.484 3.720 0.012 5.216
26 1.484 3.726 0.012 5.222
27 1.485 3.736 0.013 5.233
28 1.484 3.732 0.012 5.228
29 1.484 3.730 0.012 5.226
30 1.483 3.732 0.012 5.228
31 1.486 3.724 0.013 5.223
32 1.484 3.741 0.011 5.236
33 1.485 3.725 0.012 5.222
34 1.484 3.730 0.012 5.227
35 1.486 3.727 0.012 5.226
36 1.484 3.725 0.012 5.221
37 1.485 3.725 0.012 5.222
38 1.484 3.734 0.013 5.232
39 1.485 3.722 0.012 5.219
40 1.484 3.728 0.012 5.224
41 1.484 3.716 0.012 5.212
42 1.485 3.745 0.013 5.243
43 1.484 3.719 0.012 5.215
44 1.484 3.728 0.012 5.225
45 1.486 3.735 0.012 5.233
46 1.486 3.730 0.012 5.228
47 1.483 3.723 0.012 5.217
48 1.483 3.723 0.012 5.217
49 1.483 3.722 0.011 5.217
50 1.485 3.722 0.012 5.219
51 1.480 3.725 0.011 5.216
52 1.481 3.727 0.011 5.219
53 1.483 3.719 0.011 5.213
54 1.483 3.728 0.011 5.222
55 1.255 2.925 0.020 4.200
56 1.245 2.950 0.019 4.213
57 0.167 0.002 0.000 0.170
58 0.171 0.003 0.000 0.174
--------------------------------------------------
tot 68.21 163.98 2.01 234.21
total amount of memory used by VASP MPI-rank0 242355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 19635. kBytes
fftplans : 20519. kBytes
grid : 50707. kBytes
one-center: 178. kBytes
wavefun : 121316. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 70.834
User time (sec): 57.935
System time (sec): 12.899
Elapsed time (sec): 71.580
Maximum memory used (kb): 724572.
Average memory used (kb): N/A
Minor page faults: 152668
Major page faults: 0
Voluntary context switches: 13793