Stage_1/OUTCAR.out output for 1004: Bi2WO6_1_001_HSE06
Status:
terminated
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.06 20:59:34
running 96 mpi-ranks, on 2 nodes
distrk: each k-point on 96 cores, 1 groups
distr: one band on NCORE= 12 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LPLANE = .TRUE.
NCORE = 8
NPAR = 8
LSCALU = .FALSE.
NSIM = 4
SYSTEM = Bi2WO6_1_001_HSE06
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = All
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 2.310
VDW_A1 = 0.383
VDW_A2 = 5.685
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 480
ICHARG = 0
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.46 1.30 0.73
NPAR = 96
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE W_sv 04Sep2015
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The value NCORE = 8 specified in the INCAR file was overwritten, |
| because it was not compatible with the 96 processes available: |
| NCORE = 12 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Bi_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE W_sv 04Sep2015
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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Bi_d 06Sep2000 :
energy of atom 1 EATOM=-1959.2045
kinetic energy error for atom= 0.0072 (will be added to EATOM!!)
PAW_PBE W_sv 04Sep2015 :
energy of atom 2 EATOM=-1865.5791
kinetic energy error for atom= 0.0065 (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!!)
POSCAR: Bi2WO6_1_001_HSE06
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 0.511 0.225 0.291- 46 2.10 45 2.11 41 2.29
2 0.239 0.475 0.291- 57 2.10 34 2.11 30 2.29
3 0.989 0.324 0.042- 48 2.10 47 2.12 40 2.29 25 2.61
4 0.261 0.074 0.042- 59 2.10 36 2.12 27 2.29 26 2.61
5 0.011 0.225 0.291- 34 2.10 33 2.11 29 2.29
6 0.739 0.475 0.291- 69 2.10 46 2.11 42 2.29
7 0.489 0.324 0.042- 36 2.10 35 2.12 28 2.29 37 2.61
8 0.761 0.074 0.042- 71 2.10 48 2.12 39 2.29 38 2.61
9 0.511 0.725 0.291- 70 2.10 69 2.11 65 2.29
10 0.239 0.975 0.291- 33 2.10 58 2.11 54 2.29
11 0.989 0.824 0.042- 72 2.10 71 2.12 64 2.29 49 2.61
12 0.261 0.574 0.042- 35 2.10 60 2.12 51 2.29 50 2.61
13 0.011 0.725 0.291- 58 2.10 57 2.11 53 2.29
14 0.739 0.975 0.291- 45 2.10 70 2.11 66 2.29
15 0.489 0.824 0.042- 60 2.10 59 2.12 52 2.29 61 2.61
16 0.761 0.574 0.042- 47 2.10 72 2.12 63 2.29 62 2.61
17 0.264 0.269 0.168- 26 1.79 32 1.82 30 1.83 28 1.86 27 2.43
18 0.486 0.019 0.168- 61 1.79 55 1.82 41 1.83 27 1.86 52 2.43
19 0.764 0.269 0.168- 38 1.79 44 1.82 42 1.83 40 1.86 39 2.43
20 0.986 0.019 0.168- 49 1.79 67 1.82 29 1.83 39 1.86 64 2.43
21 0.264 0.769 0.168- 50 1.79 56 1.82 54 1.83 52 1.86 51 2.43
22 0.486 0.519 0.168- 37 1.79 31 1.82 65 1.83 51 1.86 28 2.43
23 0.764 0.769 0.168- 62 1.79 68 1.82 66 1.83 64 1.86 63 2.43
24 0.986 0.519 0.168- 25 1.79 43 1.82 53 1.83 63 1.86 40 2.43
25 0.088 0.482 0.112- 24 1.79 3 2.61
26 0.162 0.232 0.112- 17 1.79 4 2.61
27 0.352 0.080 0.128- 18 1.86 4 2.29 17 2.43
28 0.398 0.330 0.128- 17 1.86 7 2.29 22 2.43
29 0.057 0.151 0.205- 20 1.83 5 2.29
30 0.193 0.401 0.205- 17 1.83 2 2.29
31 0.445 0.418 0.225- 22 1.82
32 0.305 0.168 0.225- 17 1.82
33 0.065 0.045 0.316- 10 2.10 5 2.11
34 0.185 0.295 0.316- 5 2.10 2 2.11
35 0.310 0.391 0.020- 12 2.10 7 2.12
36 0.440 0.141 0.020- 7 2.10 4 2.12
37 0.588 0.482 0.112- 22 1.79 7 2.61
38 0.662 0.232 0.112- 19 1.79 8 2.61
39 0.852 0.080 0.128- 20 1.86 8 2.29 19 2.43
40 0.898 0.330 0.128- 19 1.86 3 2.29 24 2.43
41 0.557 0.151 0.205- 18 1.83 1 2.29
42 0.693 0.401 0.205- 19 1.83 6 2.29
43 0.945 0.418 0.225- 24 1.82
44 0.805 0.168 0.225- 19 1.82
45 0.565 0.045 0.316- 14 2.10 1 2.11
46 0.685 0.295 0.316- 1 2.10 6 2.11
47 0.810 0.391 0.020- 16 2.10 3 2.12
48 0.940 0.141 0.020- 3 2.10 8 2.12
49 0.088 0.982 0.112- 20 1.79 11 2.61
50 0.162 0.732 0.112- 21 1.79 12 2.61
51 0.352 0.580 0.128- 22 1.86 12 2.29 21 2.43
52 0.398 0.830 0.128- 21 1.86 15 2.29 18 2.43
53 0.057 0.651 0.205- 24 1.83 13 2.29
54 0.193 0.901 0.205- 21 1.83 10 2.29
55 0.445 0.918 0.225- 18 1.82
56 0.305 0.668 0.225- 21 1.82
57 0.065 0.545 0.316- 2 2.10 13 2.11
58 0.185 0.795 0.316- 13 2.10 10 2.11
59 0.310 0.891 0.020- 4 2.10 15 2.12
60 0.440 0.641 0.020- 15 2.10 12 2.12
61 0.588 0.982 0.112- 18 1.79 15 2.61
62 0.662 0.732 0.112- 23 1.79 16 2.61
63 0.852 0.580 0.128- 24 1.86 16 2.29 23 2.43
64 0.898 0.830 0.128- 23 1.86 11 2.29 20 2.43
65 0.557 0.651 0.205- 22 1.83 9 2.29
66 0.693 0.901 0.205- 23 1.83 14 2.29
67 0.945 0.918 0.225- 20 1.82
68 0.805 0.668 0.225- 23 1.82
69 0.565 0.545 0.316- 6 2.10 9 2.11
70 0.685 0.795 0.316- 9 2.10 14 2.11
71 0.810 0.891 0.020- 8 2.10 11 2.12
72 0.940 0.641 0.020- 11 2.10 16 2.12
LATTYP: Found a simple orthorhombic cell.
ALAT = 10.7450000000
B/A-ratio = 1.0048580735
C/A-ratio = 2.2393113076
Lattice vectors:
A1 = ( 0.0000000000, -10.7450000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
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 following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.3725000000
B/A-ratio = 2.0097161470
C/A-ratio = 4.4786226152
Lattice vectors:
A1 = ( 0.0000000000, -5.3725000000, 0.0000000000)
A2 = ( 10.7972000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 24.0614000000)
2 primitive cells build up your supercell.
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 overall 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 2 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1395.7527
direct lattice vectors reciprocal lattice vectors
0.000000000 -5.372500000 0.000000000 0.000000000 -0.186133085 0.000000000
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
5.372500000 10.797200000 24.061400000 0.186133085 0.092616604 0.041560341
position of ions in fractional coordinates (direct lattice)
0.550079860 0.511071440 0.291483260
0.050115060 0.238924060 0.291482540
0.352494560 0.988605140 0.042428880
0.852523080 0.261368250 0.042403340
0.550126040 0.011064690 0.291467810
0.050123720 0.738936100 0.291468720
0.352533220 0.488615060 0.042409890
0.852493160 0.761390770 0.042417670
0.461557140 0.264046420 0.167969390
0.961522480 0.485953580 0.167984650
0.461780980 0.764198520 0.167963220
0.961671740 0.985818920 0.167958510
0.036494340 0.088108210 0.111718230
0.536490800 0.161880890 0.111698120
0.839322600 0.351592320 0.128313560
0.339369640 0.398358770 0.128330090
0.698906660 0.056656870 0.204815630
0.198977540 0.193359740 0.204814680
0.164742960 0.444775070 0.225470860
0.664785320 0.305247780 0.225465470
0.910700660 0.065247480 0.315878960
0.410701760 0.184760810 0.315883280
0.217095320 0.310441840 0.020278660
0.717078880 0.439551200 0.020283160
0.036502560 0.588109250 0.111699790
0.536507620 0.661873200 0.111697890
0.839249000 0.851567420 0.128324400
0.339244120 0.898375370 0.128340560
0.698948580 0.556662050 0.204806620
0.198901080 0.693350910 0.204824470
0.164706960 0.944753300 0.225452460
0.664737160 0.805258600 0.225438550
0.910718980 0.565251020 0.315880870
0.410685920 0.684764590 0.315875750
0.217100640 0.810452350 0.020274240
0.717089860 0.939548000 0.020275830
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 17
10 18
11 19
12 20
13 49
14 26
15 27
16 28
17 29
18 30
19 31
20 32
21 33
22 34
23 35
24 36
25 61
26 38
27 39
28 40
29 41
30 42
31 43
32 44
33 45
34 46
35 47
36 48
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.046308302 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.046533271 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041560341 0.000000000 0.000000000 1.000000000
Length of vectors
0.046308302 0.046533271 0.041560341
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.046308 0.000000 0.000000 1.000000
0.000000 0.046533 0.000000 1.000000
0.046308 0.046533 0.000000 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 4 k-points in 1st BZ
the following 4 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.25000000 1 t-inv F
0.500000 0.000000 0.000000 0.25000000 2 t-inv F
0.000000 0.500000 0.000000 0.25000000 3 t-inv F
0.500000 0.500000 0.000000 0.25000000 4 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 480
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 349920
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 57434
dimension x,y,z NGX = 54 NGY = 54 NGZ = 120
dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 240
support grid NGXF= 216 NGYF= 216 NGZF= 480
ions per type = 16 8 48
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.35, 8.29 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.63, 16.71, 16.58 a.u.
SYSTEM = Bi2WO6_1_001_HSE06
POSCAR = Bi2WO6_1_001_HSE06
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 2 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. 17.61 17.52 39.24*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000
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 = 3 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= -0.266E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 208.98183.85 16.00
Ionic Valenz
ZVAL = 15.00 14.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.46 1.30 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 640.0000 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; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 58 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 = 0.52E-11 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.77 261.64
Fermi-wavevector in a.u.,A,eV,Ry = 1.001971 1.893451 13.659525 1.003947
Thomas-Fermi vector in A = 2.134428
Write flags
LWAVE = T 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
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
FOCKCORR= 1 mode to apply convergence corrections
LFOCKACE= T use Adeptively-Compressed-Exchange operator
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
preconditioned conjugated gradient
perform sub-space diagonalisation
before 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 160
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04630830 0.00000000 0.00000000 0.250
0.00000000 0.04653327 0.00000000 0.250
0.04630830 0.04653327 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.51107144 0.22496007 0.29148326
0.23892406 0.47494247 0.29148254
0.98860514 0.32375272 0.04242888
0.26136825 0.07373846 0.04240334
0.01106469 0.22493698 0.29146781
0.73893610 0.47493814 0.29146872
0.48861506 0.32373339 0.04240989
0.76139077 0.07375342 0.04241767
0.51107144 0.72496007 0.29148326
0.23892406 0.97494247 0.29148254
0.98860514 0.82375272 0.04242888
0.26136825 0.57373846 0.04240334
0.01106469 0.72493698 0.29146781
0.73893610 0.97493814 0.29146872
0.48861506 0.82373339 0.04240989
0.76139077 0.57375342 0.04241767
0.26404642 0.26922143 0.16796939
0.48595358 0.01923876 0.16798465
0.76419852 0.26910951 0.16796322
0.98581892 0.01916413 0.16795851
0.26404642 0.76922143 0.16796939
0.48595358 0.51923876 0.16798465
0.76419852 0.76910951 0.16796322
0.98581892 0.51916413 0.16795851
0.08810821 0.48175283 0.11171823
0.16188089 0.23175460 0.11169812
0.35159232 0.08033870 0.12831356
0.39835877 0.33031518 0.12833009
0.05665687 0.15054667 0.20481563
0.19335974 0.40051123 0.20481468
0.44477507 0.41762852 0.22547086
0.30524778 0.16760734 0.22546547
0.06524748 0.04464967 0.31587896
0.18476081 0.29464912 0.31588328
0.31044184 0.39145234 0.02027866
0.43955120 0.14146056 0.02028316
0.58810925 0.48174872 0.11169979
0.66187320 0.23174619 0.11169789
0.85156742 0.08037550 0.12832440
0.89837537 0.33037794 0.12834056
0.55666205 0.15052571 0.20480662
0.69335091 0.40054946 0.20482447
0.94475330 0.41764652 0.22545246
0.80525860 0.16763142 0.22543855
0.56525102 0.04464051 0.31588087
0.68476459 0.29465704 0.31587575
0.81045235 0.39144968 0.02027424
0.93954800 0.14145507 0.02027583
0.08810821 0.98175283 0.11171823
0.16188089 0.73175460 0.11169812
0.35159232 0.58033870 0.12831356
0.39835877 0.83031518 0.12833009
0.05665687 0.65054667 0.20481563
0.19335974 0.90051123 0.20481468
0.44477507 0.91762852 0.22547086
0.30524778 0.66760734 0.22546547
0.06524748 0.54464967 0.31587896
0.18476081 0.79464912 0.31588328
0.31044184 0.89145234 0.02027866
0.43955120 0.64146056 0.02028316
0.58810925 0.98174872 0.11169979
0.66187320 0.73174619 0.11169789
0.85156742 0.58037550 0.12832440
0.89837537 0.83037794 0.12834056
0.55666205 0.65052571 0.20480662
0.69335091 0.90054946 0.20482447
0.94475330 0.91764652 0.22545246
0.80525860 0.66763142 0.22543855
0.56525102 0.54464051 0.31588087
0.68476459 0.79465704 0.31587575
0.81045235 0.89144968 0.02027424
0.93954800 0.64145507 0.02027583
position of ions in cartesian coordinates (Angst):
5.51814055 2.41719595 7.01349531
2.57971086 5.10325684 7.01347799
10.67416742 3.47872298 1.02089825
2.82204527 0.79231975 1.02028373
0.11946767 2.41694785 7.01312356
7.97844086 5.10321031 7.01314546
5.27567453 3.47851528 1.02044133
8.22088842 0.79248050 1.02062852
5.51814055 7.78969595 7.01349531
2.57971086 10.47575684 7.01347799
10.67416742 8.85122298 1.02089825
2.82204527 6.16481975 1.02028373
0.11946767 7.78944785 7.01312356
7.97844086 10.47571031 7.01314546
5.27567453 8.85101528 1.02044133
8.22088842 6.16498050 1.02062852
2.85096201 2.89278427 4.04157868
5.24693799 0.20672048 4.04194586
8.25120426 2.89158168 4.04143022
10.64408404 0.20591858 4.04131689
2.85096201 8.26528427 4.04157868
5.24693799 5.57922048 4.04194586
8.25120426 8.26408168 4.04143022
10.64408404 5.57841858 4.04131689
0.95132197 5.17643416 2.68809702
1.74786035 2.49020318 2.68761314
3.79621260 0.86323933 3.08740389
4.30115931 3.54923661 3.08780163
0.61173556 1.61762397 4.92815080
2.08774378 4.30349317 4.92812794
4.80232539 4.48741845 5.42514455
3.29582133 1.80094087 5.42501486
0.70449009 0.47976070 7.60049001
1.99489942 3.16600479 7.60059395
3.35190263 4.20615539 0.48793295
4.74592222 1.51999372 0.48804123
6.34993319 5.17639000 2.68765333
7.14637732 2.49011281 2.68760761
9.19454375 0.86363475 3.08766472
9.69993854 3.54991097 3.08805355
6.01039149 1.61739875 4.92793401
7.48624845 4.30390395 4.92836350
10.20069033 4.48761186 5.42470182
8.69453816 1.80119961 5.42436713
6.10312831 0.47966228 7.60053597
7.39354023 3.16608989 7.60041277
8.75061611 4.20612681 0.48782660
10.14448767 1.51993473 0.48786486
0.95132197 10.54893416 2.68809702
1.74786035 7.86270318 2.68761314
3.79621260 6.23573933 3.08740389
4.30115931 8.92173661 3.08780163
0.61173556 6.99012397 4.92815080
2.08774378 9.67599317 4.92812794
4.80232539 9.85991845 5.42514455
3.29582133 7.17344087 5.42501486
0.70449009 5.85226070 7.60049001
1.99489942 8.53850479 7.60059395
3.35190263 9.57865539 0.48793295
4.74592222 6.89249372 0.48804123
6.34993319 10.54889000 2.68765333
7.14637732 7.86261281 2.68760761
9.19454375 6.23613475 3.08766472
9.69993854 8.92241097 3.08805355
6.01039149 6.98989875 4.92793401
7.48624845 9.67640395 4.92836350
10.20069033 9.86011186 5.42470182
8.69453816 7.17369961 5.42436713
6.10312831 5.85216228 7.60053597
7.39354023 8.53858989 7.60041277
8.75061611 9.57862681 0.48782660
10.14448767 6.89243473 0.48786486
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50743
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 50744
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 50700
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 50644
maximum and minimum number of plane-waves per node : 4258 4186
maximum number of plane-waves: 50744
maximum index in each direction:
IXMAX= 17 IYMAX= 17 IZMAX= 39
IXMIN= -18 IYMIN= -18 IZMIN= -39
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 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 72 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.357 (default was 1.086)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 1.478 (default was 1.182)
energy cutoff for augmentation 1600.0
for species 3 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
real space projection operators:
total allocation : 8056.77 KBytes
max/ min on nodes : 918.94 423.67
Maximum index for augmentation-charges in exchange 261
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 160343. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 12280. kBytes
fftplans : 7537. kBytes
grid : 7193. kBytes
one-center: 186. kBytes
HF : 129. kBytes
nonlr-proj: 3118. kBytes
wavefun : 99900. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 35 NGZ = 79
(NGX =108 NGY =108 NGZ =240)
gives a total of 96775 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2107 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.126
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6311365E+03 (-0.1668998E+01)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.7669751 magnetization -0.0000010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286938.24133232
-exchange EXHF = 1778.99837594
-V(xc)+E(xc) XCENC = 1983.73903353
PAW double counting = 78619.42189232 -77947.03444840
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11635.62429933
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -631.13654284 eV
energy without entropy = -631.13654284 energy(sigma->0) = -631.13654284
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1680357E+01 (-0.8084976E+00)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.6184930 magnetization 0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286958.11166963
-exchange EXHF = 1783.06155109
-V(xc)+E(xc) XCENC = 1985.38064440
PAW double counting = 79969.07320432 -79285.72709672
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11634.09776822
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -632.81689934 eV
energy without entropy = -632.81689934 energy(sigma->0) = -632.81689934
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8080812E+00 (-0.1491393E+00)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.5990621 magnetization 0.0000001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286914.00966251
-exchange EXHF = 1783.39925496
-V(xc)+E(xc) XCENC = 1983.64025911
PAW double counting = 80648.18923828 -79965.51268537
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11676.93562042
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -633.62498052 eV
energy without entropy = -633.62498052 energy(sigma->0) = -633.62498052
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1487129E+00 (-0.1279450E+00)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.6948386 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286925.36560724
-exchange EXHF = 1783.98347139
-V(xc)+E(xc) XCENC = 1983.77050967
PAW double counting = 80675.77935271 -79993.54259203
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11666.00306334
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -633.77369341 eV
energy without entropy = -633.77369341 energy(sigma->0) = -633.77369341
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1274822E+00 (-0.5724282E-01)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.8094085 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286954.97009780
-exchange EXHF = 1785.03007008
-V(xc)+E(xc) XCENC = 1984.46206346
PAW double counting = 80603.59260547 -79921.68530126
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11637.93475098
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -633.90117560 eV
energy without entropy = -633.90117560 energy(sigma->0) = -633.90117560
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5715249E-01 (-0.2935082E-01)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.8803397 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286972.24691022
-exchange EXHF = 1785.64968921
-V(xc)+E(xc) XCENC = 1984.95537576
PAW double counting = 80512.39096918 -79830.53964017
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11621.77204727
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -633.95832808 eV
energy without entropy = -633.95832808 energy(sigma->0) = -633.95832808
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2933580E-01 (-0.1514855E-01)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9017259 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286974.88629970
-exchange EXHF = 1785.87406721
-V(xc)+E(xc) XCENC = 1985.10933566
PAW double counting = 80431.56436827 -79749.71550562
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11619.53786514
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -633.98766388 eV
energy without entropy = -633.98766388 energy(sigma->0) = -633.98766388
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1513534E-01 (-0.6357982E-02)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.9160786 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286969.97311047
-exchange EXHF = 1785.83400241
-V(xc)+E(xc) XCENC = 1985.02052347
PAW double counting = 80386.75144484 -79704.91396196
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11624.32593293
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.00279923 eV
energy without entropy = -634.00279923 energy(sigma->0) = -634.00279923
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6354232E-02 (-0.3154657E-02)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.9368850 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286968.29841077
-exchange EXHF = 1785.77226289
-V(xc)+E(xc) XCENC = 1984.94711712
PAW double counting = 80378.43371891 -79696.55921111
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11625.90886592
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.00915346 eV
energy without entropy = -634.00915346 energy(sigma->0) = -634.00915346
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3154798E-02 (-0.1563257E-02)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9510994 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286969.85641576
-exchange EXHF = 1785.77043740
-V(xc)+E(xc) XCENC = 1984.95220567
PAW double counting = 80385.69753451 -79703.76995109
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11624.41035440
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01230826 eV
energy without entropy = -634.01230826 energy(sigma->0) = -634.01230826
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1562960E-02 (-0.6398738E-03)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9542994 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286970.55534463
-exchange EXHF = 1785.78802286
-V(xc)+E(xc) XCENC = 1984.97479092
PAW double counting = 80398.31698906 -79716.37445087
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11623.76811399
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01387122 eV
energy without entropy = -634.01387122 energy(sigma->0) = -634.01387122
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6399236E-03 (-0.2679490E-03)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9546771 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286969.38366754
-exchange EXHF = 1785.78371142
-V(xc)+E(xc) XCENC = 1984.96983297
PAW double counting = 80409.19791345 -79727.28118469
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11624.90535217
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01451114 eV
energy without entropy = -634.01451114 energy(sigma->0) = -634.01451114
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2679793E-03 (-0.1111029E-03)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9551971 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286968.18729959
-exchange EXHF = 1785.76988316
-V(xc)+E(xc) XCENC = 1984.95541696
PAW double counting = 80415.78675798 -79733.89537424
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.04839881
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01477912 eV
energy without entropy = -634.01477912 energy(sigma->0) = -634.01477912
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1111858E-03 (-0.4518128E-04)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9556982 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286967.81503514
-exchange EXHF = 1785.76420271
-V(xc)+E(xc) XCENC = 1984.94974399
PAW double counting = 80417.83552495 -79735.95795927
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.39560297
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01489031 eV
energy without entropy = -634.01489031 energy(sigma->0) = -634.01489031
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4513720E-04 (-0.1886032E-04)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.9557372 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286967.91002572
-exchange EXHF = 1785.76600099
-V(xc)+E(xc) XCENC = 1984.95131057
PAW double counting = 80417.20795186 -79735.33812507
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.29628349
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01493544 eV
energy without entropy = -634.01493544 energy(sigma->0) = -634.01493544
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1885157E-04 (-0.8350099E-05)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9555896 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286967.99291220
-exchange EXHF = 1785.76797864
-V(xc)+E(xc) XCENC = 1984.95287591
PAW double counting = 80415.97932591 -79734.11596425
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.21049372
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01495429 eV
energy without entropy = -634.01495429 energy(sigma->0) = -634.01495429
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8365183E-05 (-0.3443406E-05)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.9554459 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286967.97978643
-exchange EXHF = 1785.76808855
-V(xc)+E(xc) XCENC = 1984.95279441
PAW double counting = 80415.06665431 -79733.20795029
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.21899864
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01496266 eV
energy without entropy = -634.01496266 energy(sigma->0) = -634.01496266
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3451612E-05 (-0.1324580E-05)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9553140 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286967.96943882
-exchange EXHF = 1785.76769163
-V(xc)+E(xc) XCENC = 1984.95238605
PAW double counting = 80414.62555755 -79732.76895907
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.22643888
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01496611 eV
energy without entropy = -634.01496611 energy(sigma->0) = -634.01496611
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1317792E-05 (-0.5007659E-06)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9552070 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286968.00080126
-exchange EXHF = 1785.76778271
-V(xc)+E(xc) XCENC = 1984.95244990
PAW double counting = 80414.42502854 -79732.56913559
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.19452715
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01496743 eV
energy without entropy = -634.01496743 energy(sigma->0) = -634.01496743
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4844042E-06 (-0.1932444E-06)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.9551453 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286968.03633080
-exchange EXHF = 1785.76800838
-V(xc)+E(xc) XCENC = 1984.95264429
PAW double counting = 80414.31834092 -79732.46266475
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.15920138
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01496791 eV
energy without entropy = -634.01496791 energy(sigma->0) = -634.01496791
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1748995E-06 (-0.9743707E-07)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.9551337 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286968.05542975
-exchange EXHF = 1785.76811550
-V(xc)+E(xc) XCENC = 1984.95274951
PAW double counting = 80414.26035879 -79732.40467373
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.14032382
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01496809 eV
energy without entropy = -634.01496809 energy(sigma->0) = -634.01496809
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1019216E-06 (-0.4331543E-07)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9551136 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286968.05821006
-exchange EXHF = 1785.76811460
-V(xc)+E(xc) XCENC = 1984.95277312
PAW double counting = 80414.24283457 -79732.38696096
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.13775488
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01496819 eV
energy without entropy = -634.01496819 energy(sigma->0) = -634.01496819
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3981404E-07 (-0.1518435E-07)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9551024 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286968.06284966
-exchange EXHF = 1785.76814030
-V(xc)+E(xc) XCENC = 1984.95280789
PAW double counting = 80414.22906533 -79732.37308147
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.13328605
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01496823 eV
energy without entropy = -634.01496823 energy(sigma->0) = -634.01496823
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1194712E-07 (-0.1423446E-07)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9550927 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286968.06532918
-exchange EXHF = 1785.76815497
-V(xc)+E(xc) XCENC = 1984.95282134
PAW double counting = 80414.22537786 -79732.36938567
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.13084299
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01496824 eV
energy without entropy = -634.01496824 energy(sigma->0) = -634.01496824
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1580338E-07 (-0.7908926E-08)
number of electron 640.0000017 magnetization 0.0000000
augmentation part 158.9550863 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286968.06764154
-exchange EXHF = 1785.76815977
-V(xc)+E(xc) XCENC = 1984.95282989
PAW double counting = 80414.22015675 -79732.36414332
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.12856523
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01496826 eV
energy without entropy = -634.01496826 energy(sigma->0) = -634.01496826
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7217750E-08 (-0.6447054E-08)
number of electron 640.0000017 magnetization -0.0000000
augmentation part 158.9550820 magnetization -0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225674.38504968
-Hartree energ DENC = -286968.06852603
-exchange EXHF = 1785.76815740
-V(xc)+E(xc) XCENC = 1984.95283138
PAW double counting = 80414.21665744 -79732.36064611
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11626.12768027
atomic energy EATOM = 66845.44081335
---------------------------------------------------
free energy TOTEN = -634.01496827 eV
energy without entropy = -634.01496827 energy(sigma->0) = -634.01496827
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.6766
average (electrostatic) potential at core
the test charge radii are 1.0856 1.1823 0.7215
(the norm of the test charge is 1.0000)
1-105.9036 2-105.9023 3-105.8916 4-105.8878 5-105.9037
6-105.9021 7-105.8876 8-105.8904 9-105.9036 10-105.9023
11-105.8916 12-105.8878 13-105.9037 14-105.9021 15-105.8876
16-105.8904 17 -69.6252 18 -69.6265 19 -69.6317 20 -69.6325
21 -69.6252 22 -69.6265 23 -69.6317 24 -69.6325 25 -69.9355
26 -69.9300 27 -70.3426 28 -70.3453 29 -70.3864 30 -70.3878
31 -69.6691 32 -69.6666 33 -69.1597 34 -69.1595 35 -69.1943
36 -69.1941 37 -69.9292 38 -69.9302 39 -70.3584 40 -70.3592
41 -70.3907 42 -70.3818 43 -69.6781 44 -69.6811 45 -69.1585
46 -69.1602 47 -69.1970 48 -69.1972 49 -69.9355 50 -69.9300
51 -70.3426 52 -70.3453 53 -70.3864 54 -70.3878 55 -69.6691
56 -69.6666 57 -69.1597 58 -69.1595 59 -69.1943 60 -69.1941
61 -69.9292 62 -69.9302 63 -70.3584 64 -70.3592 65 -70.3907
66 -70.3818 67 -69.6781 68 -69.6811 69 -69.1585 70 -69.1602
71 -69.1970 72 -69.1972
E-fermi : -2.3076 XC(G=0): -3.7760 alpha+bet : -4.3546
Fermi energy: -2.3075892674
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -81.1376 1.00000
2 -81.1371 1.00000
3 -81.1363 1.00000
4 -81.1358 1.00000
5 -81.1314 1.00000
6 -81.1311 1.00000
7 -81.1299 1.00000
8 -81.1295 1.00000
9 -43.9975 1.00000
10 -43.9965 1.00000
11 -43.9939 1.00000
12 -43.9912 1.00000
13 -43.9883 1.00000
14 -43.9875 1.00000
15 -43.9874 1.00000
16 -43.9824 1.00000
17 -43.9788 1.00000
18 -43.9745 1.00000
19 -43.9663 1.00000
20 -43.9660 1.00000
21 -43.9601 1.00000
22 -43.9599 1.00000
23 -43.9554 1.00000
24 -43.9436 1.00000
25 -43.9329 1.00000
26 -43.9253 1.00000
27 -43.9190 1.00000
28 -43.9186 1.00000
29 -43.9108 1.00000
30 -43.9101 1.00000
31 -43.9090 1.00000
32 -43.9014 1.00000
33 -26.4286 1.00000
34 -26.4179 1.00000
35 -26.4064 1.00000
36 -26.3934 1.00000
37 -26.3896 1.00000
38 -26.3891 1.00000
39 -26.3839 1.00000
40 -26.3816 1.00000
41 -26.3811 1.00000
42 -26.3750 1.00000
43 -26.3744 1.00000
44 -26.3742 1.00000
45 -26.3695 1.00000
46 -26.3647 1.00000
47 -26.3646 1.00000
48 -26.3600 1.00000
49 -26.2481 1.00000
50 -26.2437 1.00000
51 -26.2267 1.00000
52 -26.2184 1.00000
53 -26.1731 1.00000
54 -26.1728 1.00000
55 -26.1673 1.00000
56 -26.1670 1.00000
57 -26.1601 1.00000
58 -26.1599 1.00000
59 -26.1514 1.00000
60 -26.1513 1.00000
61 -26.1288 1.00000
62 -26.1256 1.00000
63 -26.1240 1.00000
64 -26.1185 1.00000
65 -26.1146 1.00000
66 -26.1132 1.00000
67 -26.1132 1.00000
68 -26.1123 1.00000
69 -26.1119 1.00000
70 -26.1112 1.00000
71 -26.1050 1.00000
72 -26.1046 1.00000
73 -26.0951 1.00000
74 -26.0944 1.00000
75 -26.0905 1.00000
76 -26.0905 1.00000
77 -26.0770 1.00000
78 -26.0737 1.00000
79 -26.0630 1.00000
80 -26.0546 1.00000
81 -26.0538 1.00000
82 -26.0536 1.00000
83 -26.0524 1.00000
84 -26.0518 1.00000
85 -26.0506 1.00000
86 -26.0502 1.00000
87 -26.0494 1.00000
88 -26.0490 1.00000
89 -26.0489 1.00000
90 -26.0447 1.00000
91 -26.0447 1.00000
92 -26.0374 1.00000
93 -26.0220 1.00000
94 -26.0200 1.00000
95 -26.0066 1.00000
96 -26.0037 1.00000
97 -25.9652 1.00000
98 -25.9631 1.00000
99 -25.9483 1.00000
100 -25.9472 1.00000
101 -25.9313 1.00000
102 -25.9300 1.00000
103 -25.9294 1.00000
104 -25.9290 1.00000
105 -25.9281 1.00000
106 -25.9281 1.00000
107 -25.9250 1.00000
108 -25.9247 1.00000
109 -25.9096 1.00000
110 -25.9061 1.00000
111 -25.8892 1.00000
112 -25.8814 1.00000
113 -23.0050 1.00000
114 -22.6350 1.00000
115 -22.4258 1.00000
116 -22.4254 1.00000
117 -22.3702 1.00000
118 -22.3258 1.00000
119 -22.3241 1.00000
120 -22.1307 1.00000
121 -21.9551 1.00000
122 -21.9540 1.00000
123 -21.9065 1.00000
124 -21.9030 1.00000
125 -21.9008 1.00000
126 -21.8651 1.00000
127 -21.7964 1.00000
128 -21.6820 1.00000
129 -21.5363 1.00000
130 -21.5118 1.00000
131 -21.5109 1.00000
132 -21.5005 1.00000
133 -21.4811 1.00000
134 -21.3499 1.00000
135 -21.3306 1.00000
136 -21.3299 1.00000
137 -21.2747 1.00000
138 -21.1688 1.00000
139 -21.1397 1.00000
140 -21.1125 1.00000
141 -20.9692 1.00000
142 -20.9683 1.00000
143 -20.9613 1.00000
144 -20.9605 1.00000
145 -20.9118 1.00000
146 -20.8896 1.00000
147 -20.8236 1.00000
148 -20.8141 1.00000
149 -20.6831 1.00000
150 -20.6828 1.00000
151 -20.6795 1.00000
152 -20.6789 1.00000
153 -20.5975 1.00000
154 -20.5972 1.00000
155 -20.5777 1.00000
156 -20.5774 1.00000
157 -20.0255 1.00000
158 -19.9972 1.00000
159 -19.9620 1.00000
160 -19.9562 1.00000
161 -13.0988 1.00000
162 -13.0362 1.00000
163 -12.8330 1.00000
164 -12.7983 1.00000
165 -12.2904 1.00000
166 -12.2899 1.00000
167 -12.2059 1.00000
168 -12.2048 1.00000
169 -12.1153 1.00000
170 -12.1148 1.00000
171 -12.0380 1.00000
172 -12.0370 1.00000
173 -11.3569 1.00000
174 -11.3081 1.00000
175 -11.1824 1.00000
176 -11.0634 1.00000
177 -8.9664 1.00000
178 -8.7435 1.00000
179 -8.7185 1.00000
180 -8.7166 1.00000
181 -8.6973 1.00000
182 -8.6274 1.00000
183 -8.4763 1.00000
184 -8.4751 1.00000
185 -8.3544 1.00000
186 -8.2836 1.00000
187 -8.2823 1.00000
188 -8.2571 1.00000
189 -8.1665 1.00000
190 -8.1650 1.00000
191 -8.1489 1.00000
192 -7.9581 1.00000
193 -7.9112 1.00000
194 -7.8437 1.00000
195 -7.8430 1.00000
196 -7.8241 1.00000
197 -7.7028 1.00000
198 -7.6892 1.00000
199 -7.6546 1.00000
200 -7.6538 1.00000
201 -7.6491 1.00000
202 -7.5032 1.00000
203 -7.5027 1.00000
204 -7.4884 1.00000
205 -7.4405 1.00000
206 -7.4396 1.00000
207 -7.3078 1.00000
208 -7.3014 1.00000
209 -7.1473 1.00000
210 -7.1332 1.00000
211 -7.1324 1.00000
212 -7.0822 1.00000
213 -7.0333 1.00000
214 -7.0311 1.00000
215 -7.0299 1.00000
216 -6.9388 1.00000
217 -6.8655 1.00000
218 -6.8638 1.00000
219 -6.8388 1.00000
220 -6.7565 1.00000
221 -6.6778 1.00000
222 -6.5208 1.00000
223 -6.5197 1.00000
224 -6.4589 1.00000
225 -6.4084 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
WARNING: Using user supplied parameters
VDW_A1 = 0.383
VDW_A2 = 5.685
VDW_S8 = 2.31
because the xc functional is not supported. Required parameters not
defined in the INCAR file will be replaced with PBE defaults ones.
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF unknown
parameters
VDW_S6 = 1.0000
VDW_S8 = 2.3100
VDW_A1 = 0.3830
VDW_A2 = 5.6850
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -15.94117
E6 (eV) : -5.3800
E8 (eV) : -10.5611
% E8 : 66.25
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 987.77837 987.77837 987.77837
Ewald 257144.73726259399.97010************ 0.46014 1289.16390 -0.11545
Hartree274288.31222276032.24424************ 0.12430 755.43952 0.02786
E(xc) -2372.51131 -2372.38734 -2374.38024 0.00024 1.10024 -0.00025
Local ************************543036.53579 -0.56067 -2019.35538 0.03927
n-local 2879.69981 2871.26441 2812.56743 0.01777 6.17330 0.01614
augment 2828.52128 2842.25261 2840.83441 -0.00553 -1.20916 0.00275
Kinetic 9918.34839 9908.30818 9875.10770 0.01275 -36.76172 -0.00424
Fock -3013.04567 -3016.15872 -3023.58450 -0.00303 1.27357 0.00480
vdW -8.86772 -7.11829 -2.27443 -0.00288 2.54771 -0.04216
-------------------------------------------------------------------------------------
Total -60.29704 -57.92456 -70.46585 0.04309 -1.62803 -0.07127
in kB -34.60733 -33.24565 -40.44369 0.02473 -0.93440 -0.04091
external pressure = -36.10 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2791.51
direct lattice vectors reciprocal lattice vectors
10.797200000 0.000000000 0.000000000 0.092616604 0.000000000 0.000000000
0.000000000 10.745000000 0.000000000 0.000000000 0.093066543 0.000000000
0.000000000 0.000000000 24.061400000 0.000000000 0.000000000 0.041560341
length of vectors
10.797200000 10.745000000 24.061400000 0.092616604 0.093066543 0.041560341
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.253E-01 -.445E+02 -.615E+01 0.114E-12 -.597E-12 0.455E-12 -.713E-01 0.269E+02 0.568E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51814 2.41720 7.01350 0.639641 -0.415525 -0.076576
2.57971 5.10326 7.01348 -0.635398 -0.409943 -0.076703
10.67417 3.47872 1.02090 -0.659251 -0.274099 0.108556
2.82205 0.79232 1.02028 0.692300 -0.254888 0.167786
0.11947 2.41695 7.01312 0.670450 -0.398705 -0.038328
7.97844 5.10321 7.01315 -0.664435 -0.395858 -0.037427
5.27567 3.47852 1.02044 -0.684833 -0.251007 0.169289
8.22089 0.79248 1.02063 0.660250 -0.277217 0.107035
5.51814 7.78970 7.01350 0.639641 -0.415525 -0.076576
2.57971 10.47576 7.01348 -0.635398 -0.409943 -0.076703
10.67417 8.85122 1.02090 -0.659251 -0.274099 0.108556
2.82205 6.16482 1.02028 0.692300 -0.254888 0.167786
0.11947 7.78945 7.01312 0.670450 -0.398705 -0.038328
7.97844 10.47571 7.01315 -0.664435 -0.395858 -0.037427
5.27567 8.85102 1.02044 -0.684833 -0.251007 0.169289
8.22089 6.16498 1.02063 0.660250 -0.277217 0.107035
2.85096 2.89278 4.04158 -0.202668 -0.042661 -0.023998
5.24694 0.20672 4.04195 0.197164 -0.046040 -0.048368
8.25120 2.89158 4.04143 -0.402176 0.108427 -0.020654
10.64408 0.20592 4.04132 0.370355 0.073023 -0.004051
2.85096 8.26528 4.04158 -0.202668 -0.042661 -0.023998
5.24694 5.57922 4.04195 0.197164 -0.046040 -0.048368
8.25120 8.26408 4.04143 -0.402176 0.108427 -0.020654
10.64408 5.57842 4.04132 0.370355 0.073023 -0.004051
0.95132 5.17643 2.68810 -0.694149 0.186237 0.856533
1.74786 2.49020 2.68761 0.670838 0.188110 0.847982
3.79621 0.86324 3.08740 0.403882 -0.195339 0.205938
4.30116 3.54924 3.08780 -0.383479 -0.192547 0.200630
0.61174 1.61762 4.92815 -0.429713 -0.564095 -0.184140
2.08774 4.30349 4.92813 0.448576 -0.560414 -0.155307
4.80233 4.48742 5.42514 0.248475 0.598757 -0.937919
3.29582 1.80094 5.42501 -0.242769 0.604556 -0.940895
0.70449 0.47976 7.60049 0.348636 0.313315 -0.279651
1.99490 3.16600 7.60059 -0.356808 0.307059 -0.281221
3.35190 4.20616 0.48793 0.336528 0.344533 0.278235
4.74592 1.51999 0.48804 -0.349923 0.331431 0.276971
6.34993 5.17639 2.68765 -0.690112 0.191171 0.857193
7.14638 2.49011 2.68761 0.691783 0.186420 0.866922
9.19454 0.86363 3.08766 0.417221 -0.257734 0.157213
9.69994 3.54991 3.08805 -0.394324 -0.255287 0.156559
6.01039 1.61740 4.92793 -0.446900 -0.554933 -0.149454
7.48625 4.30390 4.92836 0.438065 -0.579285 -0.190160
10.20069 4.48761 5.42470 0.258946 0.597629 -0.913167
8.69454 1.80120 5.42437 -0.246761 0.590870 -0.900862
6.10313 0.47966 7.60054 0.351579 0.315505 -0.281636
7.39354 3.16609 7.60041 -0.351787 0.306709 -0.278973
8.75062 4.20613 0.48783 0.337452 0.346087 0.281354
10.14449 1.51993 0.48786 -0.346654 0.335739 0.281295
0.95132 10.54893 2.68810 -0.694149 0.186237 0.856533
1.74786 7.86270 2.68761 0.670838 0.188110 0.847982
3.79621 6.23574 3.08740 0.403882 -0.195339 0.205938
4.30116 8.92174 3.08780 -0.383479 -0.192547 0.200630
0.61174 6.99012 4.92815 -0.429713 -0.564095 -0.184140
2.08774 9.67599 4.92813 0.448576 -0.560414 -0.155307
4.80233 9.85992 5.42514 0.248475 0.598757 -0.937919
3.29582 7.17344 5.42501 -0.242769 0.604556 -0.940895
0.70449 5.85226 7.60049 0.348636 0.313315 -0.279651
1.99490 8.53850 7.60059 -0.356808 0.307059 -0.281221
3.35190 9.57866 0.48793 0.336528 0.344533 0.278235
4.74592 6.89249 0.48804 -0.349923 0.331431 0.276971
6.34993 10.54889 2.68765 -0.690112 0.191171 0.857193
7.14638 7.86261 2.68761 0.691783 0.186420 0.866922
9.19454 6.23613 3.08766 0.417221 -0.257734 0.157213
9.69994 8.92241 3.08805 -0.394324 -0.255287 0.156559
6.01039 6.98990 4.92793 -0.446900 -0.554933 -0.149454
7.48625 9.67640 4.92836 0.438065 -0.579285 -0.190160
10.20069 9.86011 5.42470 0.258946 0.597629 -0.913167
8.69454 7.17370 5.42437 -0.246761 0.590870 -0.900862
6.10313 5.85216 7.60054 0.351579 0.315505 -0.281636
7.39354 8.53859 7.60041 -0.351787 0.306709 -0.278973
8.75062 9.57863 0.48783 0.337452 0.346087 0.281354
10.14449 6.89243 0.48786 -0.346654 0.335739 0.281295
-----------------------------------------------------------------------------------
total drift: -0.090228 -0.001750 -0.064317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -649.9561360408 eV
energy without entropy= -649.9561360408 energy(sigma->0) = -649.95613604
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
volume of typ 1: 7.5 %
volume of typ 2: 2.6 %
volume of typ 3: 2.8 %
total charge
# of ion s p d tot
------------------------------------------
1 1.481 0.909 9.980 12.370
2 1.481 0.909 9.981 12.370
3 1.482 0.902 9.984 12.367
4 1.481 0.902 9.984 12.367
5 1.481 0.909 9.980 12.370
6 1.481 0.909 9.981 12.370
7 1.482 0.902 9.984 12.367
8 1.482 0.902 9.984 12.367
9 1.481 0.909 9.980 12.370
10 1.481 0.909 9.981 12.370
11 1.482 0.902 9.984 12.367
12 1.481 0.902 9.984 12.367
13 1.481 0.909 9.980 12.370
14 1.481 0.909 9.981 12.370
15 1.482 0.902 9.984 12.367
16 1.482 0.902 9.984 12.367
17 2.258 6.199 2.691 11.148
18 2.258 6.199 2.691 11.147
19 2.258 6.199 2.691 11.147
20 2.258 6.199 2.691 11.147
21 2.258 6.199 2.691 11.148
22 2.258 6.199 2.691 11.147
23 2.258 6.199 2.691 11.147
24 2.258 6.199 2.691 11.147
25 1.279 2.826 0.008 4.113
26 1.279 2.826 0.008 4.113
27 1.264 2.856 0.005 4.125
28 1.264 2.856 0.005 4.126
29 1.270 2.838 0.006 4.114
30 1.270 2.838 0.006 4.115
31 1.276 2.825 0.007 4.107
32 1.276 2.825 0.007 4.107
33 1.274 2.793 0.003 4.070
34 1.274 2.792 0.003 4.070
35 1.274 2.791 0.003 4.069
36 1.274 2.792 0.003 4.069
37 1.279 2.826 0.008 4.113
38 1.279 2.826 0.008 4.112
39 1.264 2.856 0.005 4.126
40 1.264 2.856 0.005 4.126
41 1.270 2.838 0.006 4.115
42 1.270 2.838 0.006 4.114
43 1.276 2.825 0.007 4.107
44 1.276 2.825 0.007 4.108
45 1.274 2.792 0.003 4.070
46 1.274 2.793 0.003 4.070
47 1.274 2.791 0.003 4.069
48 1.274 2.791 0.003 4.069
49 1.279 2.826 0.008 4.113
50 1.279 2.826 0.008 4.113
51 1.264 2.856 0.005 4.125
52 1.264 2.856 0.005 4.126
53 1.270 2.838 0.006 4.114
54 1.270 2.838 0.006 4.115
55 1.276 2.825 0.007 4.107
56 1.276 2.825 0.007 4.107
57 1.274 2.793 0.003 4.070
58 1.274 2.792 0.003 4.070
59 1.274 2.791 0.003 4.069
60 1.274 2.792 0.003 4.069
61 1.279 2.826 0.008 4.113
62 1.279 2.826 0.008 4.112
63 1.264 2.856 0.005 4.126
64 1.264 2.856 0.005 4.126
65 1.270 2.838 0.006 4.115
66 1.270 2.838 0.006 4.114
67 1.276 2.825 0.007 4.107
68 1.276 2.825 0.007 4.108
69 1.274 2.792 0.003 4.070
70 1.274 2.793 0.003 4.070
71 1.274 2.791 0.003 4.069
72 1.274 2.791 0.003 4.069
--------------------------------------------------
tot 102.85 199.51 181.50 483.87
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 0.000 0.000
2 0.000 0.000 -0.000 0.000
3 0.000 -0.000 0.000 -0.000
4 0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.000 -0.000 0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 0.000
9 0.000 -0.000 -0.000 -0.000
10 -0.000 0.000 0.000 0.000
11 -0.000 0.000 0.000 0.000
12 -0.000 -0.000 -0.000 -0.000
13 0.000 -0.000 -0.000 -0.000
14 -0.000 0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 0.000 -0.000 0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
18 0.000 0.000 0.000 0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 0.000 0.000 0.000 0.000
22 0.000 0.000 0.000 0.000
23 0.000 0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 0.000 -0.000 0.000
26 0.000 0.000 -0.000 0.000
27 0.000 0.000 0.000 0.000
28 0.000 0.000 -0.000 0.000
29 -0.000 -0.000 0.000 -0.000
30 0.000 0.000 -0.000 0.000
31 -0.000 -0.000 -0.000 -0.000
32 0.000 0.000 -0.000 0.000
33 -0.000 -0.000 0.000 -0.000
34 -0.000 -0.000 0.000 -0.000
35 0.000 0.000 -0.000 0.000
36 0.000 0.000 -0.000 0.000
37 0.000 0.000 -0.000 0.000
38 0.000 0.000 -0.000 0.000
39 0.000 0.000 0.000 0.000
40 0.000 0.000 -0.000 0.000
41 -0.000 -0.000 0.000 -0.000
42 -0.000 0.000 -0.000 0.000
43 -0.000 -0.000 -0.000 -0.000
44 0.000 0.000 -0.000 0.000
45 -0.000 -0.000 0.000 -0.000
46 -0.000 -0.000 0.000 -0.000
47 0.000 0.000 -0.000 0.000
48 0.000 0.000 -0.000 0.000
49 -0.000 -0.000 0.000 -0.000
50 -0.000 -0.000 0.000 -0.000
51 -0.000 -0.000 -0.000 -0.000
52 0.000 0.000 -0.000 0.000
53 -0.000 0.000 -0.000 0.000
54 -0.000 -0.000 0.000 -0.000
55 -0.000 -0.000 0.000 -0.000
56 -0.000 -0.000 0.000 -0.000
57 0.000 0.000 -0.000 0.000
58 0.000 0.000 -0.000 0.000
59 -0.000 -0.000 0.000 -0.000
60 -0.000 -0.000 0.000 -0.000
61 -0.000 -0.000 0.000 -0.000
62 -0.000 -0.000 0.000 -0.000
63 -0.000 -0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 0.000 0.000 0.000 0.000
68 -0.000 -0.000 0.000 -0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 -0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 255019. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 12280. kBytes
fftplans : 7537. kBytes
grid : 7193. kBytes
one-center: 186. kBytes
HF : 129. kBytes
nonlr-proj: 22558. kBytes
wavefun : 99900. kBytes
fock_wrk : 75236. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 382351.188
User time (sec): 376196.354
System time (sec): 6154.838
Elapsed time (sec): 382671.750
Maximum memory used (kb): 595652.
Average memory used (kb): N/A
Minor page faults: 54002521
Major page faults: 9
Voluntary context switches: 47218