vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.02.08 11:27:16
running on 128 total cores
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NPAR = 8
NCORE = 16
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 100
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 = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 100
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 = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.01
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
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 H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 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= 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 Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.553 0.072 0.857- 19 3.03
2 0.802 0.593 0.918-
3 0.351 0.232 0.132- 22 0.84 11 2.11 40 2.64
4 0.192 0.447 0.874-
5 0.929 0.882 0.703- 62 2.60 58 2.76 39 2.82
6 0.688 0.633 0.236- 38 1.86 27 2.18
7 0.608 0.473 0.964-
8 0.718 0.431 0.406- 34 2.04
9 0.003 0.155 0.220- 48 2.80
10 0.714 0.725 0.067- 37 2.59 12 2.84 16 3.04
11 0.555 0.092 0.155- 3 2.11 22 2.14 47 2.20
12 0.934 0.733 0.114- 30 2.06 43 2.31 10 2.84
13 0.333 0.572 0.635- 58 2.89
14 0.353 0.276 0.522- 29 1.44 57 2.22 36 2.85
15 0.208 0.320 0.264- 52 2.54 56 2.94
16 0.397 0.875 0.067- 70 0.71 37 1.83 40 2.54 10 3.04
17 0.801 0.616 0.677- 26 0.93 65 1.88 35 2.90
18 0.791 0.965 0.492- 21 1.32 42 3.11
19 0.666 0.160 0.937- 51 2.79 1 3.03 59 3.04
20 0.083 0.888 0.409- 45 1.98 64 2.29 32 2.72
21 0.889 0.964 0.519- 18 1.32 49 2.16 32 3.03
22 0.334 0.185 0.151- 3 0.84 11 2.14 41 2.57 47 2.68 40 2.81
23 0.337 0.829 0.923-
24 0.123 0.282 0.391- 34 1.98
25 0.786 0.663 0.528- 61 2.00 42 2.21
26 0.729 0.620 0.695- 17 0.93 65 1.72 35 2.65
27 0.484 0.823 0.235- 53 1.81 41 1.93 47 2.11 6 2.18 31 2.52
28 0.754 0.182 0.795- 39 1.78 69 1.94 59 2.22 62 2.99
29 0.333 0.291 0.571- 14 1.44 57 2.29
30 0.036 0.632 0.055- 12 2.06
31 0.289 0.820 0.278- 53 1.55 64 2.09 27 2.52
32 0.174 0.917 0.493- 49 1.65 45 2.21 20 2.72 21 3.03
33 0.136 0.046 0.667- 46 1.30
34 0.928 0.353 0.411- 24 1.98 8 2.04
35 0.848 0.604 0.775- 26 2.65 44 2.68 17 2.90
36 0.468 0.073 0.451- 14 2.85
37 0.499 0.826 0.014- 16 1.83 70 2.19 10 2.59
38 0.807 0.580 0.185- 6 1.86 48 2.09 43 2.22
39 0.707 0.105 0.750- 28 1.78 5 2.82
40 0.275 0.138 0.061- 70 2.26 16 2.54 3 2.64 22 2.81
41 0.351 0.993 0.205- 47 1.71 27 1.93 53 2.10 22 2.57
42 0.641 0.865 0.560- 61 2.17 25 2.21 18 3.11
43 0.932 0.685 0.192- 56 2.16 38 2.22 12 2.31
44 0.080 0.355 0.766- 50 1.35 35 2.68
45 0.262 0.756 0.439- 20 1.98 32 2.21 49 2.94
46 0.080 0.155 0.640- 33 1.30
47 0.505 0.991 0.211- 41 1.71 27 2.11 11 2.20 22 2.68
48 0.917 0.378 0.158- 38 2.09 9 2.80
49 0.112 0.842 0.527- 32 1.65 21 2.16 63 2.73 45 2.94
50 0.123 0.238 0.791- 44 1.35
51 0.869 0.202 0.896- 59 1.56 19 2.79
52 0.392 0.236 0.327- 15 2.54
53 0.318 0.831 0.227- 31 1.55 27 1.81 41 2.10
54 0.455 0.409 0.202-
55 0.681 0.688 0.343-
56 0.134 0.592 0.224- 43 2.16 15 2.94
57 0.188 0.223 0.539- 14 2.22 29 2.29
58 0.093 0.602 0.684- 5 2.76 13 2.89
59 0.751 0.289 0.860- 51 1.56 28 2.22 19 3.04
60 0.020 0.862 0.965-
61 0.622 0.679 0.562- 25 2.00 42 2.17
62 0.031 0.930 0.777- 5 2.60 28 2.99
63 0.114 0.610 0.559- 49 2.73
64 0.157 0.871 0.335- 31 2.09 20 2.29
65 0.797 0.448 0.679- 26 1.72 17 1.88
66 0.653 0.225 0.652-
67 0.263 0.196 0.616-
68 0.211 0.479 0.479-
69 0.812 0.319 0.787- 28 1.94
70 0.417 0.914 0.082- 16 0.71 37 2.19 40 2.26
-----------------------------------------------------------------------------
| |
| 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 distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6653
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
position of ions in fractional coordinates (direct lattice)
0.553031490 0.072206240 0.856987510
0.802268720 0.592628140 0.917959830
0.351035990 0.232297100 0.132169210
0.192161720 0.447258250 0.873768800
0.929029970 0.881700970 0.703447380
0.688192040 0.633369050 0.235646880
0.608104780 0.473178930 0.964365200
0.718392740 0.431444490 0.406273950
0.002872560 0.154871620 0.219550180
0.713828320 0.725247700 0.067189270
0.555058300 0.091986140 0.154946190
0.933748850 0.732880380 0.114391330
0.333106390 0.571886500 0.634610650
0.352695950 0.276049500 0.522198760
0.207542620 0.320018950 0.264220040
0.396851160 0.875180390 0.067034270
0.800960320 0.615621570 0.676778390
0.791144810 0.965306270 0.492314540
0.666489680 0.159978950 0.937310990
0.082720920 0.887536720 0.409242930
0.888899670 0.963558180 0.518542200
0.333793980 0.185250900 0.150855760
0.336669140 0.829155020 0.923086140
0.122589050 0.282223470 0.391163920
0.785551550 0.663037230 0.527801930
0.728893140 0.619815330 0.694559100
0.484379670 0.822538760 0.234724890
0.753523880 0.182234940 0.795320290
0.333022860 0.291233200 0.571156120
0.036484190 0.631634440 0.055276600
0.289290020 0.819865260 0.278090990
0.174381770 0.917049610 0.492889190
0.136015560 0.046321440 0.666612490
0.927895430 0.352841690 0.411189020
0.848433010 0.603639040 0.775255960
0.468320980 0.073300180 0.450698980
0.498625270 0.826024200 0.013706310
0.806632890 0.579622290 0.185151960
0.707170520 0.105118250 0.750204820
0.274852770 0.138426550 0.060769070
0.350790380 0.993001530 0.204513110
0.640852720 0.865317980 0.559719590
0.931745210 0.684622320 0.191686750
0.080477240 0.354958140 0.765667480
0.261538140 0.755905700 0.438756440
0.079952740 0.154844690 0.640059590
0.505132730 0.990727640 0.210799030
0.916904250 0.377879900 0.158314960
0.111686020 0.842227040 0.526895100
0.122932200 0.237618290 0.790642290
0.869025430 0.202095310 0.895579190
0.392351130 0.236020780 0.326638530
0.318421530 0.831344530 0.226524460
0.454946880 0.408887720 0.202373740
0.680785100 0.688057810 0.343291770
0.134104280 0.591973160 0.223886990
0.188492680 0.223287540 0.538623550
0.093269010 0.601654930 0.684054390
0.751407870 0.288516090 0.860248690
0.020257230 0.862475360 0.964921130
0.622018220 0.679437910 0.562254800
0.031202730 0.930249150 0.777168870
0.113931120 0.609564340 0.559019390
0.156857700 0.871130230 0.334822460
0.797304790 0.447967830 0.679477540
0.653175180 0.225022730 0.651775720
0.263181570 0.195760480 0.615823180
0.211213150 0.478809920 0.479116610
0.812168600 0.319229070 0.787110610
0.416526240 0.913645670 0.081580500
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420563 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420563
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 440
number of dos NEDOS = 301 number of ions NIONS = 70
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 2 3 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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 0.00000
Ionic relaxation
EDIFFG = -.1E-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 = 0 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= -0.281E-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 = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 666.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.05 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 = 0.57E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.18 298.15
Fermi-wavevector in a.u.,A,eV,Ry = 0.981270 1.854332 13.100930 0.962891
Thomas-Fermi vector in A = 2.112264
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 = PE 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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated 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
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 107
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.55303149 0.07220624 0.85698751
0.80226872 0.59262814 0.91795983
0.35103599 0.23229710 0.13216921
0.19216172 0.44725825 0.87376880
0.92902997 0.88170097 0.70344738
0.68819204 0.63336905 0.23564688
0.60810478 0.47317893 0.96436520
0.71839274 0.43144449 0.40627395
0.00287256 0.15487162 0.21955018
0.71382832 0.72524770 0.06718927
0.55505830 0.09198614 0.15494619
0.93374885 0.73288038 0.11439133
0.33310639 0.57188650 0.63461065
0.35269595 0.27604950 0.52219876
0.20754262 0.32001895 0.26422004
0.39685116 0.87518039 0.06703427
0.80096032 0.61562157 0.67677839
0.79114481 0.96530627 0.49231454
0.66648968 0.15997895 0.93731099
0.08272092 0.88753672 0.40924293
0.88889967 0.96355818 0.51854220
0.33379398 0.18525090 0.15085576
0.33666914 0.82915502 0.92308614
0.12258905 0.28222347 0.39116392
0.78555155 0.66303723 0.52780193
0.72889314 0.61981533 0.69455910
0.48437967 0.82253876 0.23472489
0.75352388 0.18223494 0.79532029
0.33302286 0.29123320 0.57115612
0.03648419 0.63163444 0.05527660
0.28929002 0.81986526 0.27809099
0.17438177 0.91704961 0.49288919
0.13601556 0.04632144 0.66661249
0.92789543 0.35284169 0.41118902
0.84843301 0.60363904 0.77525596
0.46832098 0.07330018 0.45069898
0.49862527 0.82602420 0.01370631
0.80663289 0.57962229 0.18515196
0.70717052 0.10511825 0.75020482
0.27485277 0.13842655 0.06076907
0.35079038 0.99300153 0.20451311
0.64085272 0.86531798 0.55971959
0.93174521 0.68462232 0.19168675
0.08047724 0.35495814 0.76566748
0.26153814 0.75590570 0.43875644
0.07995274 0.15484469 0.64005959
0.50513273 0.99072764 0.21079903
0.91690425 0.37787990 0.15831496
0.11168602 0.84222704 0.52689510
0.12293220 0.23761829 0.79064229
0.86902543 0.20209531 0.89557919
0.39235113 0.23602078 0.32663853
0.31842153 0.83134453 0.22652446
0.45494688 0.40888772 0.20237374
0.68078510 0.68805781 0.34329177
0.13410428 0.59197316 0.22388699
0.18849268 0.22328754 0.53862355
0.09326901 0.60165493 0.68405439
0.75140787 0.28851609 0.86024869
0.02025723 0.86247536 0.96492113
0.62201822 0.67943791 0.56225480
0.03120273 0.93024915 0.77716887
0.11393112 0.60956434 0.55901939
0.15685770 0.87113023 0.33482246
0.79730479 0.44796783 0.67947754
0.65317518 0.22502273 0.65177572
0.26318157 0.19576048 0.61582318
0.21121315 0.47880992 0.47911661
0.81216860 0.31922907 0.78711061
0.41652624 0.91364567 0.08158050
position of ions in cartesian coordinates (Angst):
6.53167651 0.69329089 24.89754479
12.17987753 5.69014104 26.66893708
5.17962828 2.23040921 3.83983289
4.60983152 4.29436666 25.38508156
15.18772762 8.46568453 20.43683537
11.14096599 6.08131640 6.84610765
9.36504062 4.54324503 28.01712450
10.35643943 4.14253026 11.80323371
0.89037087 1.48700560 6.37845987
11.93451756 6.96349266 1.95200961
6.66379643 0.88320833 4.50155885
14.41506587 7.03677812 3.32334279
6.86334145 5.49098942 18.43696308
5.44057133 2.65049950 15.17112778
4.07501332 3.07267381 7.67622655
9.25136786 8.40307694 1.94750649
12.29283436 5.91091331 19.66203717
14.12247044 9.26842392 14.30291943
8.27613974 1.53604382 27.23113474
5.83713400 8.52171670 11.88948971
15.19657834 9.25163957 15.06489593
4.72766958 1.77869338 4.38272203
8.32899648 7.96116264 26.81786870
2.92362423 2.70977910 11.36425106
12.38484521 6.36617653 15.33391332
11.51708064 5.95117986 20.17860949
9.92997145 7.89763638 6.81932163
9.36445418 1.74973553 23.10596399
5.30662783 2.79628636 16.59345663
3.90593050 6.06466148 1.60591795
7.75221160 7.87196667 8.07921096
7.01697191 8.80508581 14.31961440
1.76477150 0.44475702 19.36669337
12.24344411 3.38782256 11.94602830
12.75273477 5.79586261 22.52304703
5.59856376 0.70379439 13.09388750
10.10723236 7.93110196 0.39820121
12.15616537 5.56526489 5.37910899
8.42304660 1.00929677 21.79525126
3.81462583 1.32910765 1.76548739
9.39383220 9.53434098 5.94159688
11.90191698 8.30838265 16.26119798
14.12533557 6.57342657 5.56896033
2.85993581 3.40814373 22.24447866
7.08997266 7.25785658 12.74692804
1.74480183 1.48674703 18.59526787
11.09240520 9.51250814 6.12421795
12.26038406 3.62822786 4.59942970
5.90709522 8.08667413 15.30756773
2.68016212 2.28150082 22.97005686
10.75510329 1.94042561 26.01872576
5.65832714 2.26616226 9.48963356
8.13882450 7.98218531 6.58107945
7.31059920 3.92595059 5.87944305
11.36201039 6.60641256 9.97345016
4.76837436 5.68385223 6.50445461
3.32758281 2.14390359 15.64830736
4.36930821 5.77681210 19.87342244
9.93015843 2.77019793 24.99228990
5.00567892 8.28108912 28.03327560
10.66268389 6.52364827 16.33485191
5.50273120 8.93182168 22.57862166
4.64223237 5.85275459 16.24085549
6.56813251 8.36418918 9.72739637
11.32292574 4.30117972 19.74045396
8.48909016 2.16056408 18.93564958
4.00305618 1.87960150 17.89114197
4.99595792 4.59731119 13.91948788
10.77406244 3.06508974 22.86745307
9.68273386 8.77240275 2.37010940
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
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 105933. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14080. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 31680. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 666.0000000 magnetization 70.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 5001 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9072
total energy-change (2. order) : 0.4784786E+04 (-0.2543428E+05)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33194.12001277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.18780019
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00040620
eigenvalues EBANDS = 1169.52891748
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4784.78558899 eV
energy without entropy = 4784.78599520 energy(sigma->0) = 4784.78572439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) :-0.3812961E+04 (-0.3453898E+04)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33194.12001277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.18780019
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00055516
eigenvalues EBANDS = -2643.43288440
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 971.82474849 eV
energy without entropy = 971.82419332 energy(sigma->0) = 971.82456343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.3572952E+03 (-0.3255518E+03)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33194.12001277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.18780019
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00206662
eigenvalues EBANDS = -3000.72958158
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 614.52956277 eV
energy without entropy = 614.52749614 energy(sigma->0) = 614.52887389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12632
total energy-change (2. order) :-0.1837595E+02 (-0.1793830E+02)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33194.12001277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.18780019
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00046878
eigenvalues EBANDS = -3019.10393146
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 596.15361504 eV
energy without entropy = 596.15314626 energy(sigma->0) = 596.15345878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13896
total energy-change (2. order) :-0.5719944E+00 (-0.5669257E+00)
number of electron 666.0000011 magnetization 66.2985599
augmentation part 205.1669049 magnetization 53.2812391
Broyden mixing:
rms(total) = 0.26853E+03 rms(broyden)= 0.26853E+03
rms(prec ) = 0.26854E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33194.12001277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.18780019
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00054345
eigenvalues EBANDS = -3019.67600054
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 595.58162063 eV
energy without entropy = 595.58107718 energy(sigma->0) = 595.58143948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.1726012E+03 (-0.6021667E+02)
number of electron 666.0000011 magnetization 61.6266747
augmentation part 200.9395377 magnetization 35.3926702
Broyden mixing:
rms(total) = 0.12760E+03 rms(broyden)= 0.12760E+03
rms(prec ) = 0.12839E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
1.6751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33122.42967259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.36811210
PAW double counting = 933682.08319095 -931947.03463040
entropy T*S EENTRO = 0.00563709
eigenvalues EBANDS = -3237.53896473
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 422.98040320 eV
energy without entropy = 422.97476611 energy(sigma->0) = 422.97852417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17575
total energy-change (2. order) :-0.8603666E+04 (-0.7553649E+03)
number of electron 666.0000010 magnetization 58.8254001
augmentation part 185.1116871 magnetization 50.9281513
Broyden mixing:
rms(total) = 0.73148E+02 rms(broyden)= 0.73147E+02
rms(prec ) = 0.77510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
1.9412 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -35864.09143582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 407.32583432
PAW double counting = 2585648.12419714 -2584045.36842075
entropy T*S EENTRO = -0.00018659
eigenvalues EBANDS = -9044.20196208
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8180.68524301 eV
energy without entropy = -8180.68505642 energy(sigma->0) = -8180.68518082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15351
total energy-change (2. order) : 0.5046495E+04 (-0.2272841E+03)
number of electron 666.0000011 magnetization 57.4420320
augmentation part 191.3553911 magnetization 46.3436815
Broyden mixing:
rms(total) = 0.45870E+02 rms(broyden)= 0.45870E+02
rms(prec ) = 0.49671E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
1.9249 0.5837 0.5837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -34322.91910568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 385.32133701
PAW double counting = 3158212.33772241 -3156679.67033818
entropy T*S EENTRO = 0.00295516
eigenvalues EBANDS = -5446.78937282
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3134.19007134 eV
energy without entropy = -3134.19302650 energy(sigma->0) = -3134.19105639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15661
total energy-change (2. order) : 0.4267117E+03 (-0.2346098E+03)
number of electron 666.0000010 magnetization 55.1602279
augmentation part 191.1286712 magnetization 48.7036732
Broyden mixing:
rms(total) = 0.31027E+02 rms(broyden)= 0.31027E+02
rms(prec ) = 0.38684E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9615
1.9457 0.7832 0.7832 0.3338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33395.79555339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.16870044
PAW double counting = 3213352.73395069 -3211833.44583743
entropy T*S EENTRO = -0.00114898
eigenvalues EBANDS = -5914.66521909
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2707.47837699 eV
energy without entropy = -2707.47722801 energy(sigma->0) = -2707.47799399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13811
total energy-change (2. order) : 0.1730675E+04 (-0.2474618E+03)
number of electron 666.0000010 magnetization 53.8020021
augmentation part 194.8004044 magnetization 40.6361213
Broyden mixing:
rms(total) = 0.35917E+02 rms(broyden)= 0.35917E+02
rms(prec ) = 0.38562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8073
1.9154 0.7495 0.7495 0.3821 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -32643.23948134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.46138552
PAW double counting = 3276557.20228487 -3275055.70139545
entropy T*S EENTRO = 0.00970289
eigenvalues EBANDS = -4917.06248453
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.80325726 eV
energy without entropy = -976.81296015 energy(sigma->0) = -976.80649155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11138
total energy-change (2. order) : 0.6332406E+03 (-0.6643055E+02)
number of electron 666.0000011 magnetization 53.3628315
augmentation part 204.3917629 magnetization 37.9963039
Broyden mixing:
rms(total) = 0.38198E+02 rms(broyden)= 0.38198E+02
rms(prec ) = 0.41375E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
1.9310 0.8849 0.5466 0.3409 0.2675 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -32174.52293142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47020927
PAW double counting = 3239652.19976887 -3238168.23017132
entropy T*S EENTRO = 0.00573399
eigenvalues EBANDS = -4715.01201456
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -343.56267440 eV
energy without entropy = -343.56840839 energy(sigma->0) = -343.56458573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) : 0.7218126E+03 (-0.2587591E+02)
number of electron 666.0000011 magnetization 52.4351559
augmentation part 208.1660543 magnetization 37.7679817
Broyden mixing:
rms(total) = 0.29944E+02 rms(broyden)= 0.29944E+02
rms(prec ) = 0.31646E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.0711 0.7278 0.7278 0.5153 0.5153 0.2852 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -32376.59143851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77304959
PAW double counting = 3236729.28463048 -3235244.88042776
entropy T*S EENTRO = 0.01040895
eigenvalues EBANDS = -3784.87302565
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.24992787 eV
energy without entropy = 378.23951892 energy(sigma->0) = 378.24645822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11293
total energy-change (2. order) : 0.5306285E+02 (-0.3057202E+02)
number of electron 666.0000011 magnetization 51.7952188
augmentation part 208.6096103 magnetization 33.6125940
Broyden mixing:
rms(total) = 0.26186E+02 rms(broyden)= 0.26185E+02
rms(prec ) = 0.27414E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
2.1251 0.8129 0.6036 0.6036 0.5411 0.2835 0.1820 0.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -32543.43834504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.50881483
PAW double counting = 3291122.55718805 -3289620.47632494
entropy T*S EENTRO = -0.00589771
eigenvalues EBANDS = -3576.35938585
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.31278011 eV
energy without entropy = 431.31867782 energy(sigma->0) = 431.31474602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12453
total energy-change (2. order) :-0.1843534E+03 (-0.3250452E+02)
number of electron 666.0000011 magnetization 51.5180112
augmentation part 200.6868731 magnetization 38.3863497
Broyden mixing:
rms(total) = 0.26325E+02 rms(broyden)= 0.26324E+02
rms(prec ) = 0.30430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
2.1526 0.6317 0.6317 0.7021 0.5334 0.2757 0.2757 0.2140 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -32842.66328479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.50517931
PAW double counting = 3335067.33062569 -3333555.63985574
entropy T*S EENTRO = 0.00140517
eigenvalues EBANDS = -3469.10139717
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 246.95940324 eV
energy without entropy = 246.95799807 energy(sigma->0) = 246.95893485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12268
total energy-change (2. order) : 0.1728400E+03 (-0.1175566E+02)
number of electron 666.0000011 magnetization 51.4900189
augmentation part 199.5887606 magnetization 33.8761369
Broyden mixing:
rms(total) = 0.24155E+02 rms(broyden)= 0.24155E+02
rms(prec ) = 0.26587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5737
2.1546 0.6225 0.6225 0.7090 0.4673 0.3013 0.3013 0.2877 0.1461 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -32775.17758723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.39477883
PAW double counting = 3358299.66852746 -3356789.39673820
entropy T*S EENTRO = -0.00280208
eigenvalues EBANDS = -3362.21351298
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.79939657 eV
energy without entropy = 419.80219864 energy(sigma->0) = 419.80033059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13019
total energy-change (2. order) :-0.7767375E+01 (-0.5573249E+01)
number of electron 666.0000011 magnetization 51.5035193
augmentation part 201.1095595 magnetization 31.1086998
Broyden mixing:
rms(total) = 0.23682E+02 rms(broyden)= 0.23682E+02
rms(prec ) = 0.26642E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5241
2.1535 0.7131 0.6176 0.6176 0.4638 0.3036 0.3036 0.2906 0.1469 0.1113
0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -32747.72072304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.02322982
PAW double counting = 3368484.45791132 -3366976.47866227
entropy T*S EENTRO = -0.00412084
eigenvalues EBANDS = -3394.77234406
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.03202172 eV
energy without entropy = 412.03614255 energy(sigma->0) = 412.03339533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14509
total energy-change (2. order) : 0.1118051E+02 (-0.2727066E+01)
number of electron 666.0000011 magnetization 51.5130027
augmentation part 201.1904913 magnetization 31.0576531
Broyden mixing:
rms(total) = 0.23525E+02 rms(broyden)= 0.23525E+02
rms(prec ) = 0.26521E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4880
2.1538 0.6200 0.6200 0.7095 0.4639 0.3063 0.3063 0.2931 0.1469 0.1014
0.0886 0.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -32730.51564201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.20669128
PAW double counting = 3368983.08545692 -3367475.17010113
entropy T*S EENTRO = 0.00028879
eigenvalues EBANDS = -3399.92089335
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.21253127 eV
energy without entropy = 423.21224248 energy(sigma->0) = 423.21243501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13228
total energy-change (2. order) :-0.2434874E+02 (-0.2115486E+01)
number of electron 666.0000011 magnetization 51.5117755
augmentation part 199.9492984 magnetization 33.2094371
Broyden mixing:
rms(total) = 0.23942E+02 rms(broyden)= 0.23942E+02
rms(prec ) = 0.27195E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4718
2.1538 0.7098 0.6175 0.6175 0.4671 0.3048 0.3048 0.2958 0.1430 0.1430
0.1460 0.1154 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -32750.55425853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.07875687
PAW double counting = 3369001.40961891 -3367493.50578904
entropy T*S EENTRO = 0.00526616
eigenvalues EBANDS = -3405.09653436
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 398.86379078 eV
energy without entropy = 398.85852462 energy(sigma->0) = 398.86203539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15076
total energy-change (2. order) :-0.8288026E+00 (-0.1597419E+01)
number of electron 666.0000011 magnetization 51.5055549
augmentation part 199.6786021 magnetization 32.9543058
Broyden mixing:
rms(total) = 0.23939E+02 rms(broyden)= 0.23939E+02
rms(prec ) = 0.27244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4501
2.1541 0.6963 0.6180 0.6180 0.4837 0.2986 0.2986 0.2896 0.1983 0.1983
0.1499 0.1104 0.1104 0.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -32750.57501318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.45620033
PAW double counting = 3368978.27801164 -3367470.40212254
entropy T*S EENTRO = 0.00362750
eigenvalues EBANDS = -3406.25244635
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 398.03498816 eV
energy without entropy = 398.03136066 energy(sigma->0) = 398.03377899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15524
total energy-change (2. order) :-0.1396582E+03 (-0.8561022E+01)
number of electron 666.0000011 magnetization 51.4324462
augmentation part 196.8437591 magnetization 34.3304944
Broyden mixing:
rms(total) = 0.23082E+02 rms(broyden)= 0.23082E+02
rms(prec ) = 0.26914E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4593
2.1479 0.5983 0.5983 0.6757 0.3688 0.3688 0.4748 0.3219 0.3219 0.2969
0.1594 0.1594 0.1493 0.1493 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -32919.89769111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.17791354
PAW double counting = 3373049.34812983 -3371534.97188320
entropy T*S EENTRO = 0.00962740
eigenvalues EBANDS = -3384.81599796
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 258.37682927 eV
energy without entropy = 258.36720187 energy(sigma->0) = 258.37362014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15537
total energy-change (2. order) :-0.5390008E+02 (-0.9398996E+01)
number of electron 666.0000010 magnetization 51.4470298
augmentation part 196.0001654 magnetization 31.5185180
Broyden mixing:
rms(total) = 0.21824E+02 rms(broyden)= 0.21824E+02
rms(prec ) = 0.26064E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4591
2.1286 0.5282 0.5282 0.5719 0.5719 0.6407 0.4998 0.3279 0.3279 0.3077
0.2046 0.2046 0.1357 0.1357 0.1372 0.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33014.46611101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.11503331
PAW double counting = 3374871.24024836 -3373354.40065536
entropy T*S EENTRO = -0.00806871
eigenvalues EBANDS = -3349.53042555
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.47675180 eV
energy without entropy = 204.48482052 energy(sigma->0) = 204.47944137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16154
total energy-change (2. order) :-0.2098567E+02 (-0.1337508E+02)
number of electron 666.0000011 magnetization 51.2805206
augmentation part 196.3233440 magnetization 31.9155603
Broyden mixing:
rms(total) = 0.20581E+02 rms(broyden)= 0.20581E+02
rms(prec ) = 0.24977E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4599
2.1152 0.6566 0.6566 0.6920 0.5916 0.5916 0.4911 0.3070 0.3070 0.2595
0.2595 0.2575 0.1496 0.1356 0.1356 0.1153 0.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33095.86365197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40648765
PAW double counting = 3368136.61636106 -3366616.32326471
entropy T*S EENTRO = 0.00012221
eigenvalues EBANDS = -3299.87170769
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 183.49107731 eV
energy without entropy = 183.49095511 energy(sigma->0) = 183.49103658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15954
total energy-change (2. order) :-0.2886851E+02 (-0.9191778E+01)
number of electron 666.0000010 magnetization 51.1793382
augmentation part 195.1295847 magnetization 29.1910620
Broyden mixing:
rms(total) = 0.19847E+02 rms(broyden)= 0.19847E+02
rms(prec ) = 0.23580E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4560
2.1039 0.7477 0.7477 0.7155 0.6084 0.6084 0.4818 0.2884 0.2884 0.2966
0.2966 0.2624 0.1384 0.1384 0.1462 0.1224 0.1224 0.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33194.61258520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.43523838
PAW double counting = 3356001.96906026 -3354476.27552889
entropy T*S EENTRO = 0.00741660
eigenvalues EBANDS = -3250.42776265
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.62256927 eV
energy without entropy = 154.61515267 energy(sigma->0) = 154.62009707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15655
total energy-change (2. order) : 0.3257384E+00 (-0.6116827E+01)
number of electron 666.0000011 magnetization 51.0221191
augmentation part 195.7059294 magnetization 27.9874383
Broyden mixing:
rms(total) = 0.19565E+02 rms(broyden)= 0.19565E+02
rms(prec ) = 0.23584E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4618
2.0800 0.8787 0.8787 0.7018 0.6347 0.6347 0.4858 0.2849 0.2849 0.3272
0.3272 0.2951 0.1595 0.1595 0.1451 0.1451 0.1387 0.1164 0.0963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33247.32221994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.10324952
PAW double counting = 3346842.07147939 -3345313.75692218
entropy T*S EENTRO = 0.00786008
eigenvalues EBANDS = -3213.68186993
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.94830771 eV
energy without entropy = 154.94044763 energy(sigma->0) = 154.94568768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16413
total energy-change (2. order) :-0.7160988E+02 (-0.1449742E+02)
number of electron 666.0000010 magnetization 50.4277640
augmentation part 194.7909089 magnetization 29.8223850
Broyden mixing:
rms(total) = 0.18764E+02 rms(broyden)= 0.18763E+02
rms(prec ) = 0.23127E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4783
2.0534 1.0644 1.0644 0.7207 0.6658 0.6658 0.4787 0.3095 0.3095 0.3595
0.3595 0.2583 0.2583 0.2050 0.1504 0.1504 0.1592 0.1187 0.1187 0.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33380.43137008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 418.37266136
PAW double counting = 3319291.51369986 -3317753.06246275
entropy T*S EENTRO = 0.00290655
eigenvalues EBANDS = -3210.58373574
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.33842997 eV
energy without entropy = 83.33552342 energy(sigma->0) = 83.33746112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16673
total energy-change (2. order) : 0.4783700E+02 (-0.1715208E+02)
number of electron 666.0000010 magnetization 49.6682583
augmentation part 194.1801624 magnetization 26.1425776
Broyden mixing:
rms(total) = 0.17641E+02 rms(broyden)= 0.17641E+02
rms(prec ) = 0.22309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4925
2.0285 1.2027 1.2027 0.8289 0.6777 0.6777 0.4262 0.4262 0.3164 0.3164
0.4062 0.2885 0.2885 0.3047 0.1498 0.1498 0.1572 0.1572 0.1201 0.1201
0.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33567.27676335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 516.14423365
PAW double counting = 3291452.55842611 -3289900.13342474
entropy T*S EENTRO = 0.00054431
eigenvalues EBANDS = -3087.64431497
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 131.17543177 eV
energy without entropy = 131.17488746 energy(sigma->0) = 131.17525034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17098
total energy-change (2. order) : 0.8664504E+02 ( 0.6812800E+02)
number of electron 666.0000010 magnetization 49.5953982
augmentation part 193.9882346 magnetization 25.9762616
Broyden mixing:
rms(total) = 0.23946E+02 rms(broyden)= 0.23946E+02
rms(prec ) = 0.27642E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4716
2.0295 1.2060 1.2060 0.8297 0.6765 0.6765 0.4283 0.4283 0.3167 0.3167
0.4105 0.2893 0.2893 0.3035 0.1498 0.1498 0.1569 0.1569 0.1202 0.1202
0.0959 0.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33772.96442502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 641.79777695
PAW double counting = 3278812.19834598 -3277248.88380440
entropy T*S EENTRO = 0.00667811
eigenvalues EBANDS = -2931.86083198
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 217.82047041 eV
energy without entropy = 217.81379230 energy(sigma->0) = 217.81824438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15990
total energy-change (2. order) : 0.2646616E+01 (-0.1821318E+02)
number of electron 666.0000010 magnetization 48.5637124
augmentation part 193.3609044 magnetization 25.6087243
Broyden mixing:
rms(total) = 0.18388E+02 rms(broyden)= 0.18388E+02
rms(prec ) = 0.22993E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4824
2.0204 1.2750 1.2750 0.8451 0.7397 0.7397 0.5148 0.5148 0.3127 0.3127
0.3237 0.3237 0.3521 0.3521 0.1522 0.1522 0.1776 0.1776 0.1599 0.1195
0.1195 0.0959 0.0398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33775.09195887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 643.72582843
PAW double counting = 3281792.73789038 -3280227.08364238
entropy T*S EENTRO = 0.00634906
eigenvalues EBANDS = -2931.35411114
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 220.46708626 eV
energy without entropy = 220.46073720 energy(sigma->0) = 220.46496990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16890
total energy-change (2. order) : 0.7043341E+02 (-0.1906995E+02)
number of electron 666.0000010 magnetization 47.8419790
augmentation part 192.7956049 magnetization 24.8979684
Broyden mixing:
rms(total) = 0.19065E+02 rms(broyden)= 0.19065E+02
rms(prec ) = 0.23387E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4878
2.0298 1.3130 1.3130 0.7762 0.7762 0.8723 0.5885 0.5885 0.3089 0.3089
0.3532 0.3532 0.3225 0.3225 0.2418 0.2418 0.1510 0.1510 0.1585 0.1585
0.1195 0.1195 0.0959 0.0424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -33974.77738870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 800.32580196
PAW double counting = 3297653.90939156 -3296075.37360992
entropy T*S EENTRO = -0.00560255
eigenvalues EBANDS = -2830.70482776
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 290.90049537 eV
energy without entropy = 290.90609791 energy(sigma->0) = 290.90236288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17036
total energy-change (2. order) : 0.2114285E+02 (-0.1152675E+02)
number of electron 666.0000010 magnetization 47.7781784
augmentation part 193.5953195 magnetization 28.8065453
Broyden mixing:
rms(total) = 0.33020E+02 rms(broyden)= 0.33020E+02
rms(prec ) = 0.35811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4703
2.0415 1.3166 1.3166 0.7833 0.7833 0.8695 0.5919 0.5919 0.3089 0.3089
0.3533 0.3533 0.3241 0.3241 0.2409 0.2409 0.1510 0.1510 0.1585 0.1585
0.1195 0.1195 0.0959 0.0130 0.0424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = -14875.75243283
-Hartree energ DENC = -34014.80791457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 808.23479344
PAW double counting = 3325172.40987772 -3323553.25761274
entropy T*S EENTRO = 0.00950849
eigenvalues EBANDS = -2818.07203696
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.04334615 eV
energy without entropy = 312.03383766 energy(sigma->0) = 312.04017666
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
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| ERROR in EDDIAG: call to ZHEEV/ZHEEVX/DSYEV/DSYEVX failed! error |
| code was 1 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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