./Stage_1/BSTR1 OUTCAR.out output for 1002: Bi2WO6_1_001_sp
Status:
finished
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 16:18:30
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_sp
NPAR = 1
PREC = Normal
ENCUT = 400
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-08
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 11
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
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_sp
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 0.224 0.291- 45 2.11 46 2.11 41 2.28
2 0.239 0.474 0.291- 34 2.11 57 2.11 30 2.28
3 0.988 0.324 0.043- 48 2.10 47 2.13 40 2.28 25 2.61
4 0.262 0.074 0.043- 59 2.10 36 2.12 27 2.28 26 2.61
5 0.011 0.224 0.291- 33 2.11 34 2.11 29 2.28
6 0.739 0.474 0.291- 46 2.11 69 2.11 42 2.28
7 0.488 0.324 0.043- 36 2.10 35 2.13 28 2.28 37 2.61
8 0.762 0.074 0.043- 71 2.10 48 2.12 39 2.28 38 2.61
9 0.511 0.724 0.291- 69 2.11 70 2.11 65 2.28
10 0.239 0.974 0.291- 58 2.11 33 2.11 54 2.28
11 0.988 0.824 0.043- 72 2.10 71 2.13 64 2.28 49 2.61
12 0.262 0.574 0.043- 35 2.10 60 2.12 51 2.28 50 2.61
13 0.011 0.724 0.291- 57 2.11 58 2.11 53 2.28
14 0.739 0.974 0.291- 70 2.11 45 2.11 66 2.28
15 0.488 0.824 0.043- 60 2.10 59 2.13 52 2.28 61 2.61
16 0.762 0.574 0.043- 47 2.10 72 2.12 63 2.28 62 2.61
17 0.264 0.270 0.168- 26 1.79 32 1.81 30 1.84 28 1.86
18 0.486 0.020 0.168- 61 1.79 55 1.81 41 1.84 27 1.86
19 0.764 0.270 0.168- 38 1.79 44 1.81 42 1.84 40 1.86
20 0.986 0.020 0.168- 49 1.79 67 1.81 29 1.84 39 1.86
21 0.264 0.770 0.168- 50 1.79 56 1.81 54 1.84 52 1.86
22 0.486 0.520 0.168- 37 1.79 31 1.81 65 1.84 51 1.86
23 0.764 0.770 0.168- 62 1.79 68 1.81 66 1.84 64 1.86
24 0.986 0.520 0.168- 25 1.79 43 1.81 53 1.84 63 1.86
25 0.088 0.481 0.112- 24 1.79 3 2.61
26 0.161 0.231 0.112- 17 1.79 4 2.61
27 0.351 0.080 0.128- 18 1.86 4 2.28
28 0.399 0.330 0.128- 17 1.86 7 2.28
29 0.057 0.152 0.205- 20 1.84 5 2.28
30 0.194 0.401 0.205- 17 1.84 2 2.28
31 0.446 0.417 0.225- 22 1.81
32 0.305 0.167 0.225- 17 1.81
33 0.066 0.045 0.316- 5 2.11 10 2.11
34 0.185 0.295 0.316- 2 2.11 5 2.11
35 0.310 0.392 0.020- 12 2.10 7 2.13
36 0.440 0.142 0.020- 7 2.10 4 2.12
37 0.588 0.481 0.112- 22 1.79 7 2.61
38 0.661 0.231 0.112- 19 1.79 8 2.61
39 0.851 0.080 0.128- 20 1.86 8 2.28
40 0.899 0.330 0.128- 19 1.86 3 2.28
41 0.557 0.152 0.205- 18 1.84 1 2.28
42 0.694 0.402 0.205- 19 1.84 6 2.28
43 0.946 0.417 0.225- 24 1.81
44 0.805 0.167 0.225- 19 1.81
45 0.566 0.045 0.316- 1 2.11 14 2.11
46 0.685 0.295 0.316- 6 2.11 1 2.11
47 0.810 0.392 0.020- 16 2.10 3 2.13
48 0.940 0.142 0.020- 3 2.10 8 2.12
49 0.088 0.981 0.112- 20 1.79 11 2.61
50 0.161 0.731 0.112- 21 1.79 12 2.61
51 0.351 0.580 0.128- 22 1.86 12 2.28
52 0.399 0.830 0.128- 21 1.86 15 2.28
53 0.057 0.652 0.205- 24 1.84 13 2.28
54 0.194 0.901 0.205- 21 1.84 10 2.28
55 0.446 0.917 0.225- 18 1.81
56 0.305 0.667 0.225- 21 1.81
57 0.066 0.545 0.316- 13 2.11 2 2.11
58 0.185 0.795 0.316- 10 2.11 13 2.11
59 0.310 0.892 0.020- 4 2.10 15 2.13
60 0.440 0.642 0.020- 15 2.10 12 2.12
61 0.588 0.981 0.112- 18 1.79 15 2.61
62 0.661 0.731 0.112- 23 1.79 16 2.61
63 0.851 0.580 0.128- 24 1.86 16 2.28
64 0.899 0.830 0.128- 23 1.86 11 2.28
65 0.557 0.652 0.205- 22 1.84 9 2.28
66 0.694 0.902 0.205- 23 1.84 14 2.28
67 0.946 0.917 0.225- 20 1.81
68 0.805 0.667 0.225- 23 1.81
69 0.566 0.545 0.316- 9 2.11 6 2.11
70 0.685 0.795 0.316- 14 2.11 9 2.11
71 0.810 0.892 0.020- 8 2.10 11 2.13
72 0.940 0.642 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)
0.551312600 0.511149360 0.291383750
0.051324880 0.238863120 0.291406810
0.351735300 0.988152960 0.042617830
0.851667820 0.261761290 0.042603990
0.551324940 0.011157210 0.291382270
0.051322400 0.738855140 0.291403170
0.351745200 0.488147370 0.042617530
0.851663760 0.761764930 0.042599660
0.460606620 0.263724790 0.167893080
0.960534400 0.486258920 0.167913840
0.460594880 0.763735020 0.167885490
0.960503780 0.986252860 0.167903200
0.037758120 0.088394120 0.111883560
0.537707420 0.161436840 0.111890760
0.840744600 0.351219870 0.128374410
0.340940960 0.398849840 0.128394670
0.696894420 0.056543830 0.204801890
0.197006360 0.193548690 0.204801490
0.165215120 0.445517490 0.224895620
0.665130220 0.304647560 0.224883430
0.910675100 0.065502000 0.316468430
0.410716140 0.184518030 0.316469460
0.216478020 0.310162360 0.019999890
0.716646620 0.439710750 0.019988070
0.037773400 0.588399300 0.111874820
0.537695160 0.661432440 0.111890830
0.840722180 0.851216620 0.128368220
0.340912320 0.898850120 0.128392010
0.696905200 0.556549850 0.204803860
0.196988820 0.693547660 0.204797250
0.165215400 0.945502930 0.224896270
0.665121040 0.804657690 0.224877710
0.910674660 0.565506150 0.316471600
0.410709480 0.684523210 0.316463810
0.216471020 0.810167490 0.019996080
0.716641680 0.939712170 0.019985260
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: Explicit k-points
Read explicit list of k-points.
Found 40 k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.500000 0.000000 0.025000
0.000000 0.454545 0.000000 0.025000
0.000000 0.409091 0.000000 0.025000
0.000000 0.363636 0.000000 0.025000
0.000000 0.318182 0.000000 0.025000
0.000000 0.272727 0.000000 0.025000
0.000000 0.227273 0.000000 0.025000
0.000000 0.181818 0.000000 0.025000
0.000000 0.136364 0.000000 0.025000
0.000000 0.090909 0.000000 0.025000
0.000000 0.045455 0.000000 0.025000
0.000000 0.000000 0.000000 0.025000
0.045455 0.000000 0.000000 0.025000
0.090909 0.000000 0.000000 0.025000
0.136364 0.000000 0.000000 0.025000
0.181818 0.000000 0.000000 0.025000
0.227273 0.000000 0.000000 0.025000
0.272727 0.000000 0.000000 0.025000
0.318182 0.000000 0.000000 0.025000
0.363636 0.000000 0.000000 0.025000
0.409091 0.000000 0.000000 0.025000
0.454545 0.000000 0.000000 0.025000
0.500000 0.000000 0.000000 0.025000
0.458333 0.000000 0.041667 0.025000
0.416667 0.000000 0.083333 0.025000
0.375000 0.000000 0.125000 0.025000
0.333333 0.000000 0.166667 0.025000
0.291667 0.000000 0.208333 0.025000
0.250000 0.000000 0.250000 0.025000
0.208333 0.000000 0.291667 0.025000
0.166667 0.000000 0.333333 0.025000
0.125000 0.000000 0.375000 0.025000
0.083333 0.000000 0.416667 0.025000
0.041667 0.000000 0.458333 0.025000
0.000000 0.000000 0.500000 0.025000
0.000000 0.000000 0.400000 0.025000
0.000000 0.000000 0.300000 0.025000
0.000000 0.000000 0.200000 0.025000
0.000000 0.000000 0.100000 0.025000
0.000000 0.000000 0.000000 0.025000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.046533 0.000000 0.025000
0.000000 0.042303 0.000000 0.025000
0.000000 0.038073 0.000000 0.025000
0.000000 0.033842 0.000000 0.025000
0.000000 0.029612 0.000000 0.025000
0.000000 0.025382 0.000000 0.025000
0.000000 0.021151 0.000000 0.025000
0.000000 0.016921 0.000000 0.025000
0.000000 0.012691 0.000000 0.025000
0.000000 0.008461 0.000000 0.025000
0.000000 0.004230 0.000000 0.025000
0.000000 0.000000 0.000000 0.025000
0.004210 0.000000 0.000000 0.025000
0.008420 0.000000 0.000000 0.025000
0.012630 0.000000 0.000000 0.025000
0.016839 0.000000 0.000000 0.025000
0.021049 0.000000 0.000000 0.025000
0.025259 0.000000 0.000000 0.025000
0.029469 0.000000 0.000000 0.025000
0.033679 0.000000 0.000000 0.025000
0.037889 0.000000 0.000000 0.025000
0.042098 0.000000 0.000000 0.025000
0.046308 0.000000 0.000000 0.025000
0.042449 0.000000 0.001732 0.025000
0.038590 0.000000 0.003463 0.025000
0.034731 0.000000 0.005195 0.025000
0.030872 0.000000 0.006927 0.025000
0.027013 0.000000 0.008658 0.025000
0.023154 0.000000 0.010390 0.025000
0.019295 0.000000 0.012122 0.025000
0.015436 0.000000 0.013853 0.025000
0.011577 0.000000 0.015585 0.025000
0.007718 0.000000 0.017317 0.025000
0.003859 0.000000 0.019048 0.025000
0.000000 0.000000 0.020780 0.025000
0.000000 0.000000 0.016624 0.025000
0.000000 0.000000 0.012468 0.025000
0.000000 0.000000 0.008312 0.025000
0.000000 0.000000 0.004156 0.025000
0.000000 0.000000 0.000000 0.025000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 40 k-points in BZ NKDIM = 40 number of bands NBANDS= 424
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_sp
POSCAR = Bi2WO6_1_001_sp
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 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= -5 # 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 = 0.1E-06 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 = 0 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= -0.266E-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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.59E-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 = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
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
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 remain constant during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
no mixing
using additional bands 104
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
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
k-points in units of 2pi/SCALE and weight: Explicit k-points
0.00000000 0.04653327 0.00000000 0.025
0.00000000 0.04230298 0.00000000 0.025
0.00000000 0.03807268 0.00000000 0.025
0.00000000 0.03384238 0.00000000 0.025
0.00000000 0.02961208 0.00000000 0.025
0.00000000 0.02538179 0.00000000 0.025
0.00000000 0.02115148 0.00000000 0.025
0.00000000 0.01692119 0.00000000 0.025
0.00000000 0.01269089 0.00000000 0.025
0.00000000 0.00846060 0.00000000 0.025
0.00000000 0.00423029 0.00000000 0.025
0.00000000 0.00000000 0.00000000 0.025
0.00420984 0.00000000 0.00000000 0.025
0.00841969 0.00000000 0.00000000 0.025
0.01262953 0.00000000 0.00000000 0.025
0.01683938 0.00000000 0.00000000 0.025
0.02104923 0.00000000 0.00000000 0.025
0.02525908 0.00000000 0.00000000 0.025
0.02946892 0.00000000 0.00000000 0.025
0.03367877 0.00000000 0.00000000 0.025
0.03788861 0.00000000 0.00000000 0.025
0.04209846 0.00000000 0.00000000 0.025
0.04630830 0.00000000 0.00000000 0.025
0.04244927 0.00000000 0.00173168 0.025
0.03859025 0.00000000 0.00346336 0.025
0.03473123 0.00000000 0.00519504 0.025
0.03087220 0.00000000 0.00692672 0.025
0.02701318 0.00000000 0.00865840 0.025
0.02315415 0.00000000 0.01039009 0.025
0.01929512 0.00000000 0.01212177 0.025
0.01543610 0.00000000 0.01385345 0.025
0.01157708 0.00000000 0.01558513 0.025
0.00771805 0.00000000 0.01731681 0.025
0.00385903 0.00000000 0.01904849 0.025
0.00000000 0.00000000 0.02078017 0.025
0.00000000 0.00000000 0.01662414 0.025
0.00000000 0.00000000 0.01246810 0.025
0.00000000 0.00000000 0.00831207 0.025
0.00000000 0.00000000 0.00415603 0.025
0.00000000 0.00000000 0.00000000 0.025
k-points in reciprocal lattice and weights: Explicit k-points
0.00000000 0.50000000 0.00000000 0.025
0.00000000 0.45454550 0.00000000 0.025
0.00000000 0.40909090 0.00000000 0.025
0.00000000 0.36363640 0.00000000 0.025
0.00000000 0.31818180 0.00000000 0.025
0.00000000 0.27272730 0.00000000 0.025
0.00000000 0.22727270 0.00000000 0.025
0.00000000 0.18181820 0.00000000 0.025
0.00000000 0.13636360 0.00000000 0.025
0.00000000 0.09090910 0.00000000 0.025
0.00000000 0.04545450 0.00000000 0.025
0.00000000 0.00000000 0.00000000 0.025
0.04545450 0.00000000 0.00000000 0.025
0.09090910 0.00000000 0.00000000 0.025
0.13636360 0.00000000 0.00000000 0.025
0.18181820 0.00000000 0.00000000 0.025
0.22727270 0.00000000 0.00000000 0.025
0.27272730 0.00000000 0.00000000 0.025
0.31818180 0.00000000 0.00000000 0.025
0.36363640 0.00000000 0.00000000 0.025
0.40909090 0.00000000 0.00000000 0.025
0.45454550 0.00000000 0.00000000 0.025
0.50000000 0.00000000 0.00000000 0.025
0.45833330 0.00000000 0.04166670 0.025
0.41666670 0.00000000 0.08333330 0.025
0.37500000 0.00000000 0.12500000 0.025
0.33333330 0.00000000 0.16666670 0.025
0.29166670 0.00000000 0.20833330 0.025
0.25000000 0.00000000 0.25000000 0.025
0.20833330 0.00000000 0.29166670 0.025
0.16666670 0.00000000 0.33333330 0.025
0.12500000 0.00000000 0.37500000 0.025
0.08333330 0.00000000 0.41666670 0.025
0.04166670 0.00000000 0.45833330 0.025
0.00000000 0.00000000 0.50000000 0.025
0.00000000 0.00000000 0.40000000 0.025
0.00000000 0.00000000 0.30000000 0.025
0.00000000 0.00000000 0.20000000 0.025
0.00000000 0.00000000 0.10000000 0.025
0.00000000 0.00000000 0.00000000 0.025
position of ions in fractional coordinates (direct lattice)
0.51114936 0.22434370 0.29138375
0.23886312 0.47433756 0.29140681
0.98815296 0.32413235 0.04261783
0.26176129 0.07416609 0.04260399
0.01115721 0.22433753 0.29138227
0.73885514 0.47433880 0.29140317
0.48814737 0.32412740 0.04261753
0.76176493 0.07416812 0.04259966
0.51114936 0.72434370 0.29138375
0.23886312 0.97433756 0.29140681
0.98815296 0.82413235 0.04261783
0.26176129 0.57416609 0.04260399
0.01115721 0.72433753 0.29138227
0.73885514 0.97433880 0.29140317
0.48814737 0.82412740 0.04261753
0.76176493 0.57416812 0.04259966
0.26372479 0.26969669 0.16789308
0.48625892 0.01973280 0.16791384
0.76373502 0.26970256 0.16788549
0.98625286 0.01974811 0.16790320
0.26372479 0.76969669 0.16789308
0.48625892 0.51973280 0.16791384
0.76373502 0.76970256 0.16788549
0.98625286 0.51974811 0.16790320
0.08839412 0.48112094 0.11188356
0.16143684 0.23114629 0.11189076
0.35121987 0.07962770 0.12837441
0.39884984 0.32952952 0.12839467
0.05654383 0.15155279 0.20480189
0.19354869 0.40149682 0.20480149
0.44551749 0.41739244 0.22489562
0.30464756 0.16743489 0.22488343
0.06550200 0.04466245 0.31646843
0.18451803 0.29464193 0.31646946
0.31016236 0.39176099 0.01999989
0.43971075 0.14167669 0.01998807
0.58839930 0.48111330 0.11187482
0.66143244 0.23115242 0.11189083
0.85121662 0.07963891 0.12836822
0.89885012 0.32954384 0.12839201
0.55654985 0.15154740 0.20480386
0.69354766 0.40150559 0.20479725
0.94550293 0.41739230 0.22489627
0.80465769 0.16743948 0.22487771
0.56550615 0.04466267 0.31647160
0.68452321 0.29464526 0.31646381
0.81016749 0.39176449 0.01999608
0.93971217 0.14167916 0.01998526
0.08839412 0.98112094 0.11188356
0.16143684 0.73114629 0.11189076
0.35121987 0.57962770 0.12837441
0.39884984 0.82952952 0.12839467
0.05654383 0.65155279 0.20480189
0.19354869 0.90149682 0.20480149
0.44551749 0.91739244 0.22489562
0.30464756 0.66743489 0.22488343
0.06550200 0.54466245 0.31646843
0.18451803 0.79464193 0.31646946
0.31016236 0.89176099 0.01999989
0.43971075 0.64167669 0.01998807
0.58839930 0.98111330 0.11187482
0.66143244 0.73115242 0.11189083
0.85121662 0.57963891 0.12836822
0.89885012 0.82954384 0.12839201
0.55654985 0.65154740 0.20480386
0.69354766 0.90150559 0.20479725
0.94550293 0.91739230 0.22489627
0.80465769 0.66743948 0.22487771
0.56550615 0.54466267 0.31647160
0.68452321 0.79464526 0.31646381
0.81016749 0.89176449 0.01999608
0.93971217 0.64167916 0.01998526
position of ions in cartesian coordinates (Angst):
5.51898187 2.41057306 7.01110096
2.57905288 5.09675708 7.01165582
10.66928514 3.48280210 1.02544465
2.82628900 0.79691464 1.02511164
0.12046663 2.41050676 7.01106535
7.97756672 5.09677041 7.01156823
5.27062478 3.48274891 1.02543744
8.22492830 0.79693645 1.02500746
5.51898187 7.78307306 7.01110096
2.57905288 10.46925708 7.01165582
10.66928514 8.85530210 1.02544465
2.82628900 6.16941464 1.02511164
0.12046663 7.78300676 7.01106535
7.97756672 10.46927041 7.01156823
5.27062478 8.85524891 1.02543744
8.22492830 6.16943645 1.02500746
2.84748930 2.89789093 4.03974256
5.25023481 0.21202894 4.04024207
8.24619976 2.89795401 4.03955993
10.64876938 0.21219344 4.03998606
2.84748930 8.27039093 4.03974256
5.25023481 5.58452894 4.04024207
8.24619976 8.27045401 4.03955993
10.64876938 5.58469344 4.03998606
0.95440899 5.16964450 2.69207509
1.74306585 2.48366689 2.69224833
3.79219118 0.85559964 3.08886803
4.30646149 3.54079469 3.08935551
0.61051504 1.62843473 4.92782020
2.08978392 4.31408333 4.92781057
4.81034144 4.48488177 5.41130347
3.28934063 1.79908789 5.41101016
0.70723819 0.47989803 7.61467348
1.99227807 3.16592754 7.61469826
3.34888503 4.20947184 0.48122535
4.74764491 1.52231603 0.48094095
6.35306492 5.16956241 2.69186479
7.14161834 2.48373275 2.69225002
9.19075609 0.85572009 3.08871909
9.70506452 3.54094856 3.08929151
6.00918004 1.62837681 4.92786760
7.48837279 4.31417756 4.92770855
10.20878424 4.48488026 5.41131911
8.68805001 1.79913721 5.41087253
6.10588300 0.47990039 7.61474976
7.39093400 3.16596332 7.61456232
8.74754042 4.20950945 0.48113368
10.14626024 1.52234257 0.48087333
0.95440899 10.54214450 2.69207509
1.74306585 7.85616689 2.69224833
3.79219118 6.22809964 3.08886803
4.30646149 8.91329469 3.08935551
0.61051504 7.00093473 4.92782020
2.08978392 9.68658333 4.92781057
4.81034144 9.85738177 5.41130347
3.28934063 7.17158789 5.41101016
0.70723819 5.85239803 7.61467348
1.99227807 8.53842754 7.61469826
3.34888503 9.58197184 0.48122535
4.74764491 6.89481603 0.48094095
6.35306492 10.54206241 2.69186479
7.14161834 7.85623275 2.69225002
9.19075609 6.22822009 3.08871909
9.70506452 8.91344856 3.08929151
6.00918004 7.00087681 4.92786760
7.48837279 9.68667756 4.92770855
10.20878424 9.85738026 5.41131911
8.68805001 7.17163721 5.41087253
6.10588300 5.85240039 7.61474976
7.39093400 8.53846332 7.61456232
8.74754042 9.58200945 0.48113368
10.14626024 6.89484257 0.48087333
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.5000 0.0000 plane waves: 50700
k-point 2 : 0.0000 0.4545 0.0000 plane waves: 50677
k-point 3 : 0.0000 0.4091 0.0000 plane waves: 50701
k-point 4 : 0.0000 0.3636 0.0000 plane waves: 50721
k-point 5 : 0.0000 0.3182 0.0000 plane waves: 50715
k-point 6 : 0.0000 0.2727 0.0000 plane waves: 50701
k-point 7 : 0.0000 0.2273 0.0000 plane waves: 50701
k-point 8 : 0.0000 0.1818 0.0000 plane waves: 50715
k-point 9 : 0.0000 0.1364 0.0000 plane waves: 50729
k-point 10 : 0.0000 0.0909 0.0000 plane waves: 50755
k-point 11 : 0.0000 0.0455 0.0000 plane waves: 50747
k-point 12 : 0.0000 0.0000 0.0000 plane waves: 50743
k-point 13 : 0.0455 0.0000 0.0000 plane waves: 50733
k-point 14 : 0.0909 0.0000 0.0000 plane waves: 50779
k-point 15 : 0.1364 0.0000 0.0000 plane waves: 50755
k-point 16 : 0.1818 0.0000 0.0000 plane waves: 50715
k-point 17 : 0.2273 0.0000 0.0000 plane waves: 50695
k-point 18 : 0.2727 0.0000 0.0000 plane waves: 50713
k-point 19 : 0.3182 0.0000 0.0000 plane waves: 50699
k-point 20 : 0.3636 0.0000 0.0000 plane waves: 50695
k-point 21 : 0.4091 0.0000 0.0000 plane waves: 50710
k-point 22 : 0.4545 0.0000 0.0000 plane waves: 50736
k-point 23 : 0.5000 0.0000 0.0000 plane waves: 50744
k-point 24 : 0.4583 0.0000 0.0417 plane waves: 50724
k-point 25 : 0.4167 0.0000 0.0833 plane waves: 50701
k-point 26 : 0.3750 0.0000 0.1250 plane waves: 50722
k-point 27 : 0.3333 0.0000 0.1667 plane waves: 50716
k-point 28 : 0.2917 0.0000 0.2083 plane waves: 50704
k-point 29 : 0.2500 0.0000 0.2500 plane waves: 50721
k-point 30 : 0.2083 0.0000 0.2917 plane waves: 50697
k-point 31 : 0.1667 0.0000 0.3333 plane waves: 50694
k-point 32 : 0.1250 0.0000 0.3750 plane waves: 50707
k-point 33 : 0.0833 0.0000 0.4167 plane waves: 50714
k-point 34 : 0.0417 0.0000 0.4583 plane waves: 50738
k-point 35 : 0.0000 0.0000 0.5000 plane waves: 50738
k-point 36 : 0.0000 0.0000 0.4000 plane waves: 50734
k-point 37 : 0.0000 0.0000 0.3000 plane waves: 50754
k-point 38 : 0.0000 0.0000 0.2000 plane waves: 50797
k-point 39 : 0.0000 0.0000 0.1000 plane waves: 50793
k-point 40 : 0.0000 0.0000 0.0000 plane waves: 50743
maximum and minimum number of plane-waves per node : 4271 4189
maximum number of plane-waves: 50797
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)
total amount of memory used by VASP MPI-rank0 415274. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 78299. kBytes
fftplans : 6528. kBytes
grid : 7193. kBytes
one-center: 186. kBytes
wavefun : 293068. kBytes
initial charge density was supplied:
number of electron 640.0000029 magnetization 0.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2103 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
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 : 78960
total energy-change (2. order) : 0.6418476E+04 (-0.2834178E+05)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = -0.00254607
eigenvalues EBANDS = -3488.31498727
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6418.47586971 eV
energy without entropy = 6418.47841579 energy(sigma->0) = 6418.47671840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 79688
total energy-change (2. order) :-0.6015604E+04 (-0.5754082E+04)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.02028079
eigenvalues EBANDS = -9503.94180610
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.87187774 eV
energy without entropy = 402.85159696 energy(sigma->0) = 402.86511748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 81056
total energy-change (2. order) :-0.8650027E+03 (-0.8405324E+03)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.07373441
eigenvalues EBANDS = -10368.99794220
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.13080473 eV
energy without entropy = -462.20453914 energy(sigma->0) = -462.15538287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 87264
total energy-change (2. order) :-0.4703590E+02 (-0.4635436E+02)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09208468
eigenvalues EBANDS = -10416.05219140
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -509.16670366 eV
energy without entropy = -509.25878834 energy(sigma->0) = -509.19739855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 92128
total energy-change (2. order) :-0.1695258E+01 (-0.1685315E+01)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09245579
eigenvalues EBANDS = -10417.74782042
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.86196157 eV
energy without entropy = -510.95441736 energy(sigma->0) = -510.89278017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 90917
total energy-change (2. order) :-0.3756557E-01 (-0.3756556E-01)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09247313
eigenvalues EBANDS = -10417.78540332
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.89952714 eV
energy without entropy = -510.99200027 energy(sigma->0) = -510.93035152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :120409
total energy-change (2. order) :-0.2047178E-01 (-0.2104410E-01)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09247704
eigenvalues EBANDS = -10417.80587902
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.91999892 eV
energy without entropy = -511.01247596 energy(sigma->0) = -510.95082460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :120790
total energy-change (2. order) :-0.1941823E-02 (-0.2164737E-02)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09247791
eigenvalues EBANDS = -10417.80782171
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.92194074 eV
energy without entropy = -511.01441866 energy(sigma->0) = -510.95276671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :121947
total energy-change (2. order) :-0.2633396E-03 (-0.2877467E-03)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09247803
eigenvalues EBANDS = -10417.80808517
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.92220408 eV
energy without entropy = -511.01468211 energy(sigma->0) = -510.95303009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :121188
total energy-change (2. order) :-0.3253597E-04 (-0.3532576E-04)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09247807
eigenvalues EBANDS = -10417.80811774
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.92223662 eV
energy without entropy = -511.01471469 energy(sigma->0) = -510.95306264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :122437
total energy-change (2. order) :-0.6026821E-05 (-0.6434873E-05)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09247807
eigenvalues EBANDS = -10417.80812378
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.92224265 eV
energy without entropy = -511.01472072 energy(sigma->0) = -510.95306867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :122348
total energy-change (2. order) :-0.9248906E-06 (-0.1006731E-05)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09247808
eigenvalues EBANDS = -10417.80812470
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.92224357 eV
energy without entropy = -511.01472165 energy(sigma->0) = -510.95306960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :119144
total energy-change (2. order) :-0.1805747E-06 (-0.1923879E-06)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09247808
eigenvalues EBANDS = -10417.80812488
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.92224375 eV
energy without entropy = -511.01472183 energy(sigma->0) = -510.95306978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 26
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 27
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 24
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 24
--------------------------------------------
eigenvalue-minimisations : 98523
total energy-change (2. order) :-0.3277091E-07 (-0.3569051E-07)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09247808
eigenvalues EBANDS = -10417.80812492
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.92224378 eV
energy without entropy = -511.01472186 energy(sigma->0) = -510.95306981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 25
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 27
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 27
--------------------------------------------
eigenvalue-minimisations : 73000
total energy-change (2. order) :-0.6737537E-08 (-0.7434969E-08)
number of electron 640.0000029 magnetization 0.0000000
augmentation part 640.0000029 magnetization 0.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.77837239
Ewald energy TEWEN = 225709.58806388
-Hartree energ DENC = -286955.42538546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2597.11760568
PAW double counting = 78035.30668480 -77487.94341347
entropy T*S EENTRO = 0.09247808
eigenvalues EBANDS = -10417.80812492
atomic energy EATOM = 67020.37147523
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -510.92224379 eV
energy without entropy = -511.01472187 energy(sigma->0) = -510.95306982
--------------------------------------------------------------------------------------------------------
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)
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6-111.9200 7-111.8669 8-111.8657 9-111.9200 10-111.9211
11-111.8676 12-111.8658 13-111.9192 14-111.9200 15-111.8669
16-111.8657 17 -74.4528 18 -74.4527 19 -74.4518 20 -74.4531
21 -74.4528 22 -74.4527 23 -74.4518 24 -74.4531 25 -76.2157
26 -76.2117 27 -76.5916 28 -76.5928 29 -76.6415 30 -76.6418
31 -75.9879 32 -75.9870 33 -75.5451 34 -75.5456 35 -75.5382
36 -75.5380 37 -76.2130 38 -76.2119 39 -76.5928 40 -76.5937
41 -76.6413 42 -76.6406 43 -75.9857 44 -75.9857 45 -75.5454
46 -75.5455 47 -75.5383 48 -75.5384 49 -76.2157 50 -76.2117
51 -76.5916 52 -76.5928 53 -76.6415 54 -76.6418 55 -75.9879
56 -75.9870 57 -75.5451 58 -75.5456 59 -75.5382 60 -75.5380
61 -76.2130 62 -76.2119 63 -76.5928 64 -76.5937 65 -76.6413
66 -76.6406 67 -75.9857 68 -75.9857 69 -75.5454 70 -75.5455
71 -75.5383 72 -75.5384
E-fermi : -1.8678 XC(G=0): -4.5466 alpha+bet : -4.3546
Fermi energy: -1.8677836734
spin component 1
k-point 1 : 0.0000 0.5000 0.0000
band No. band energies occupation
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305 -2.5212 1.00002
306 -2.5212 1.00002
307 -2.4825 1.00006
308 -2.4825 1.00006
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310 -2.3082 1.00394
311 -2.2888 1.00561
312 -2.2888 1.00561
313 -2.2608 1.00894
314 -2.2608 1.00894
315 -2.2450 1.01134
316 -2.2450 1.01134
317 -2.1799 1.02489
318 -2.1799 1.02489
319 -2.1341 1.03394
320 -2.1341 1.03394
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322 0.8246 -0.00000
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325 0.9948 -0.00000
326 0.9948 -0.00000
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328 1.1110 -0.00000
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368 3.3062 -0.00000
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373 3.7233 0.00000
374 3.7234 0.00000
375 3.7396 0.00000
376 3.7396 0.00000
377 3.8919 0.00000
378 3.8922 0.00000
379 3.9879 0.00000
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382 4.1169 0.00000
383 4.2452 0.00000
384 4.2456 0.00000
385 4.3058 0.00000
386 4.3069 0.00000
387 4.3217 0.00000
388 4.3234 0.00000
389 4.4158 0.00000
390 4.4201 0.00000
391 4.6608 0.00000
392 4.6620 0.00000
393 4.6650 0.00000
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395 4.7459 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-22.735 0.037 0.012 0.003 0.011 7.101 -0.022 -0.007
0.037 -22.819 0.006 -0.015 0.006 -0.022 7.147 -0.003
0.012 0.006 -22.843 0.014 -0.002 -0.007 -0.003 7.162
0.003 -0.015 0.014 -22.819 0.034 -0.001 0.008 -0.009
0.011 0.006 -0.002 0.034 -22.730 -0.006 -0.004 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -13.29329
E6 (eV) : -7.4839
E8 (eV) : -5.8094
% E8 : 43.70
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 (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.245E+02 0.102E+03 -.830E+03 0.290E+02 -.115E+03 0.848E+03 -.435E+01 0.132E+02 -.180E+02 -.525E-01 0.135E-01 -.422E+00
0.111E+03 0.749E+02 -.157E+04 -.122E+03 -.853E+02 0.159E+04 0.107E+02 0.104E+02 -.111E+02 -.529E-01 -.407E-01 -.444E-02
-.111E+03 0.750E+02 -.157E+04 0.122E+03 -.854E+02 0.159E+04 -.107E+02 0.104E+02 -.111E+02 0.659E-01 -.318E-01 -.113E-02
0.125E+03 0.799E+02 0.155E+04 -.136E+03 -.907E+02 -.156E+04 0.108E+02 0.108E+02 0.958E+01 -.104E+00 -.200E-01 -.244E+00
-.125E+03 0.796E+02 0.155E+04 0.136E+03 -.904E+02 -.156E+04 -.108E+02 0.108E+02 0.958E+01 0.108E+00 -.270E-01 -.240E+00
-----------------------------------------------------------------------------------------------
0.179E+00 -.550E+02 0.415E+02 -.284E-13 0.142E-11 0.523E-11 -.326E+00 0.562E+02 0.308E+01 0.464E-01 -.121E+01 -.447E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51898 2.41057 7.01110 0.015065 -0.015505 -0.000328
2.57905 5.09676 7.01166 -0.013713 -0.014650 -0.000261
10.66929 3.48280 1.02544 -0.006657 0.019872 0.035401
2.82629 0.79691 1.02511 0.007093 0.019236 0.037352
0.12047 2.41051 7.01107 0.012394 -0.013776 0.000283
7.97757 5.09677 7.01157 -0.010875 -0.013915 -0.000973
5.27062 3.48275 1.02544 -0.005887 0.021477 0.037264
8.22493 0.79694 1.02501 0.004310 0.018632 0.036377
5.51898 7.78307 7.01110 0.015065 -0.015505 -0.000328
2.57905 10.46926 7.01166 -0.013713 -0.014650 -0.000261
10.66929 8.85530 1.02544 -0.006657 0.019872 0.035401
2.82629 6.16941 1.02511 0.007093 0.019236 0.037352
0.12047 7.78301 7.01107 0.012394 -0.013776 0.000283
7.97757 10.46927 7.01157 -0.010875 -0.013915 -0.000973
5.27062 8.85525 1.02544 -0.005887 0.021477 0.037264
8.22493 6.16944 1.02501 0.004310 0.018632 0.036377
2.84749 2.89789 4.03974 0.026772 0.006340 0.021148
5.25023 0.21203 4.04024 -0.020395 0.005527 0.014323
8.24620 2.89795 4.03956 0.021896 0.008656 0.031008
10.64877 0.21219 4.03999 -0.027576 0.002186 0.036374
2.84749 8.27039 4.03974 0.026772 0.006340 0.021148
5.25023 5.58453 4.04024 -0.020395 0.005527 0.014323
8.24620 8.27045 4.03956 0.021896 0.008656 0.031008
10.64877 5.58469 4.03999 -0.027576 0.002186 0.036374
0.95441 5.16964 2.69208 -0.008835 0.006319 -0.002266
1.74307 2.48367 2.69225 0.012081 0.007240 0.000243
3.79219 0.85560 3.08887 0.014862 -0.003809 -0.005523
4.30646 3.54079 3.08936 -0.020106 -0.003349 -0.002823
0.61052 1.62843 4.92782 -0.012875 -0.026645 -0.031361
2.08978 4.31408 4.92781 0.016886 -0.026052 -0.031158
4.81034 4.48488 5.41130 0.003088 0.015849 -0.013445
3.28934 1.79909 5.41101 0.001140 0.014444 -0.014502
0.70724 0.47990 7.61467 0.057534 -0.002512 0.019313
1.99228 3.16593 7.61470 -0.056346 -0.001724 0.018757
3.34889 4.20947 0.48123 0.035905 -0.001823 -0.027774
4.74764 1.52232 0.48094 -0.041544 -0.003181 -0.029489
6.35306 5.16956 2.69186 -0.014737 0.008253 0.004520
7.14162 2.48373 2.69225 0.012070 0.006509 -0.000922
9.19076 0.85572 3.08872 0.014985 -0.004521 -0.007870
9.70506 3.54095 3.08929 -0.017471 -0.003427 -0.006815
6.00918 1.62838 4.92787 -0.015075 -0.027395 -0.029851
7.48837 4.31418 4.92771 0.016435 -0.027058 -0.032327
10.20878 4.48488 5.41132 0.006940 0.022178 -0.022160
8.68805 1.79914 5.41087 0.000318 0.014809 -0.014983
6.10588 0.47990 7.61475 0.054288 -0.000139 0.020016
7.39093 3.16596 7.61456 -0.058722 -0.003568 0.019584
8.74754 4.20951 0.48113 0.036907 -0.002317 -0.027733
10.14626 1.52234 0.48087 -0.040156 -0.002162 -0.029400
0.95441 10.54214 2.69208 -0.008835 0.006319 -0.002266
1.74307 7.85617 2.69225 0.012081 0.007240 0.000243
3.79219 6.22810 3.08887 0.014862 -0.003809 -0.005523
4.30646 8.91329 3.08936 -0.020106 -0.003349 -0.002823
0.61052 7.00093 4.92782 -0.012875 -0.026645 -0.031361
2.08978 9.68658 4.92781 0.016886 -0.026052 -0.031158
4.81034 9.85738 5.41130 0.003088 0.015849 -0.013445
3.28934 7.17159 5.41101 0.001140 0.014444 -0.014502
0.70724 5.85240 7.61467 0.057534 -0.002512 0.019313
1.99228 8.53843 7.61470 -0.056346 -0.001724 0.018757
3.34889 9.58197 0.48123 0.035905 -0.001823 -0.027774
4.74764 6.89482 0.48094 -0.041544 -0.003181 -0.029489
6.35306 10.54206 2.69186 -0.014737 0.008253 0.004520
7.14162 7.85623 2.69225 0.012070 0.006509 -0.000922
9.19076 6.22822 3.08872 0.014985 -0.004521 -0.007870
9.70506 8.91345 3.08929 -0.017471 -0.003427 -0.006815
6.00918 7.00088 4.92787 -0.015075 -0.027395 -0.029851
7.48837 9.68668 4.92771 0.016435 -0.027058 -0.032327
10.20878 9.85738 5.41132 0.006940 0.022178 -0.022160
8.68805 7.17164 5.41087 0.000318 0.014809 -0.014983
6.10588 5.85240 7.61475 0.054288 -0.000139 0.020016
7.39093 8.53846 7.61456 -0.058722 -0.003568 0.019584
8.74754 9.58201 0.48113 0.036907 -0.002317 -0.027733
10.14626 6.89484 0.48087 -0.040156 -0.002162 -0.029400
-----------------------------------------------------------------------------------
total drift: -0.100815 0.019476 -0.086626
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -524.2155368391 eV
energy without entropy= -524.3080149163 energy(sigma->0) = -524.24636286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.956 9.968 12.416
2 1.492 0.956 9.968 12.416
3 1.492 0.947 9.971 12.410
4 1.492 0.948 9.971 12.411
5 1.492 0.956 9.968 12.416
6 1.492 0.956 9.968 12.416
7 1.492 0.947 9.971 12.410
8 1.492 0.948 9.971 12.411
9 1.492 0.956 9.968 12.416
10 1.492 0.956 9.968 12.416
11 1.492 0.947 9.971 12.410
12 1.492 0.948 9.971 12.411
13 1.492 0.956 9.968 12.416
14 1.492 0.956 9.968 12.416
15 1.492 0.947 9.971 12.410
16 1.492 0.948 9.971 12.411
17 2.260 6.182 2.806 11.248
18 2.260 6.182 2.806 11.248
19 2.260 6.182 2.806 11.248
20 2.260 6.182 2.806 11.248
21 2.260 6.182 2.806 11.248
22 2.260 6.182 2.806 11.248
23 2.260 6.182 2.806 11.248
24 2.260 6.182 2.806 11.248
25 1.281 2.817 0.008 4.107
26 1.281 2.817 0.008 4.106
27 1.268 2.846 0.006 4.120
28 1.268 2.846 0.006 4.120
29 1.274 2.828 0.006 4.108
30 1.274 2.828 0.006 4.108
31 1.279 2.818 0.007 4.104
32 1.279 2.818 0.007 4.104
33 1.279 2.781 0.004 4.063
34 1.279 2.781 0.004 4.063
35 1.279 2.771 0.003 4.053
36 1.279 2.771 0.003 4.053
37 1.281 2.817 0.008 4.106
38 1.281 2.817 0.008 4.106
39 1.268 2.846 0.006 4.120
40 1.268 2.846 0.006 4.120
41 1.274 2.828 0.006 4.108
42 1.274 2.828 0.006 4.108
43 1.279 2.818 0.007 4.104
44 1.279 2.818 0.007 4.104
45 1.279 2.781 0.004 4.063
46 1.279 2.781 0.004 4.063
47 1.279 2.771 0.003 4.053
48 1.279 2.771 0.003 4.053
49 1.281 2.817 0.008 4.107
50 1.281 2.817 0.008 4.106
51 1.268 2.846 0.006 4.120
52 1.268 2.846 0.006 4.120
53 1.274 2.828 0.006 4.108
54 1.274 2.828 0.006 4.108
55 1.279 2.818 0.007 4.104
56 1.279 2.818 0.007 4.104
57 1.279 2.781 0.004 4.063
58 1.279 2.781 0.004 4.063
59 1.279 2.771 0.003 4.053
60 1.279 2.771 0.003 4.053
61 1.281 2.817 0.008 4.106
62 1.281 2.817 0.008 4.106
63 1.268 2.846 0.006 4.120
64 1.268 2.846 0.006 4.120
65 1.274 2.828 0.006 4.108
66 1.274 2.828 0.006 4.108
67 1.279 2.818 0.007 4.104
68 1.279 2.818 0.007 4.104
69 1.279 2.781 0.004 4.063
70 1.279 2.781 0.004 4.063
71 1.279 2.771 0.003 4.053
72 1.279 2.771 0.003 4.053
--------------------------------------------------
tot 103.24 199.57 182.23 485.04
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 415274. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 78299. kBytes
fftplans : 6528. kBytes
grid : 7193. kBytes
one-center: 186. kBytes
wavefun : 293068. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7055.191
User time (sec): 6682.100
System time (sec): 373.091
Elapsed time (sec): 7057.047
Maximum memory used (kb): 546420.
Average memory used (kb): N/A
Minor page faults: 135004
Major page faults: 0
Voluntary context switches: 2390