vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.13 23:11:24
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.893 0.744 0.552- 9 1.81 20 2.26 5 3.20 3 3.31
2 0.481 0.068 0.129- 12 1.82 18 1.85 4 2.14
3 0.620 0.297 0.432- 16 2.11 20 2.24 5 2.37 5 2.62 1 3.31
4 0.309 0.145 0.023- 6 1.88 2 2.14
5 0.461 0.825 0.419- 9 1.96 3 2.37 3 2.62 1 3.20
6 0.416 0.402 0.950- 4 1.88
7 0.042 0.257 0.246- 11 1.11 8 1.16
8 0.192 0.449 0.240- 7 1.16 11 1.23 18 1.57
9 0.101 0.759 0.469- 1 1.81 5 1.96
10 0.008 0.993 0.803-
11 0.063 0.386 0.296- 7 1.11 8 1.23
12 0.146 0.980 0.171- 2 1.82
13 0.783 0.781 0.734- 21 1.21
14 0.290 0.064 0.671- 15 1.40
15 0.422 0.127 0.737- 14 1.40
16 0.061 0.354 0.426- 20 1.61 3 2.11
17 0.449 0.427 0.630- 19 1.17
18 0.388 0.408 0.172- 8 1.57 2 1.85
19 0.487 0.601 0.674- 17 1.17
20 1.000 0.154 0.495- 22 0.67 16 1.61 3 2.24 1 2.26
21 0.657 0.961 0.767- 13 1.21
22 0.063 0.088 0.467- 20 0.67
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.893024650 0.743721360 0.551519500
0.481090680 0.068019080 0.128859630
0.620265420 0.296534720 0.432356010
0.309489010 0.145157370 0.022815640
0.460860550 0.824567040 0.419280110
0.415592130 0.402225540 0.949565330
0.042182890 0.257473520 0.245655390
0.191769450 0.448585500 0.239597750
0.100649150 0.759495210 0.469095810
0.007696760 0.992740590 0.803301770
0.063254090 0.386421600 0.295545440
0.145656120 0.980206360 0.171414470
0.782568340 0.780591740 0.733644180
0.289680520 0.064395310 0.670942770
0.422352260 0.126508390 0.737332270
0.060966450 0.353957560 0.425619090
0.448782230 0.427422310 0.630223920
0.387618230 0.407979570 0.171674630
0.486764980 0.601321890 0.674167020
0.999892760 0.153961850 0.495009580
0.656567720 0.961337350 0.766719860
0.063015130 0.088353450 0.467094420
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
----------------------------------------------------------------------------------------
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)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
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
0.000000 0.333333 0.000000 2.000000
0.333333 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
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.513E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 17
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 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
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.89302465 0.74372136 0.55151950
0.48109068 0.06801908 0.12885963
0.62026542 0.29653472 0.43235601
0.30948901 0.14515737 0.02281564
0.46086055 0.82456704 0.41928011
0.41559213 0.40222554 0.94956533
0.04218289 0.25747352 0.24565539
0.19176945 0.44858550 0.23959775
0.10064915 0.75949521 0.46909581
0.00769676 0.99274059 0.80330177
0.06325409 0.38642160 0.29554544
0.14565612 0.98020636 0.17141447
0.78256834 0.78059174 0.73364418
0.28968052 0.06439531 0.67094277
0.42235226 0.12650839 0.73733227
0.06096645 0.35395756 0.42561909
0.44878223 0.42742231 0.63022392
0.38761823 0.40797957 0.17167463
0.48676498 0.60132189 0.67416702
0.99989276 0.15396185 0.49500958
0.65656772 0.96133735 0.76671986
0.06301513 0.08835345 0.46709442
position of ions in cartesian coordinates (Angst):
4.23049888 3.52320889 10.13293541
2.27905645 0.32222475 2.36750706
2.93836477 1.40476503 7.94357321
1.46613300 0.68764965 0.41918628
2.18322086 3.90619670 7.70333283
1.96877213 1.90545098 17.44613591
0.19983174 1.21972158 4.51336752
0.90846366 2.12507063 4.40207196
0.47680220 3.59793387 8.61858473
0.03646163 4.70288021 14.75887063
0.29965170 1.83058345 5.42998544
0.69001237 4.64350218 3.14935692
3.70723752 3.69787383 13.47906844
1.37229484 0.30505797 12.32707049
2.00079669 0.59930440 13.54682884
0.28881453 1.67679253 7.81979739
2.12600259 2.02481489 11.57895283
1.83625221 1.93270938 3.15413678
2.30593714 2.84862415 12.38630886
4.73676198 0.72935885 9.09469221
3.11033856 4.55411459 14.08675998
0.29851968 0.41855415 8.58181368
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 53161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 937 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.2354373E+04 (-0.6891268E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10309.40144049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.75993141
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01295865
eigenvalues EBANDS = 362.71948025
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2354.37335348 eV
energy without entropy = 2354.38631213 energy(sigma->0) = 2354.37767303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.1967062E+04 (-0.1898582E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10309.40144049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.75993141
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00279136
eigenvalues EBANDS = -1604.35876776
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 387.31085548 eV
energy without entropy = 387.30806412 energy(sigma->0) = 387.30992502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4219686E+03 (-0.3997232E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10309.40144049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.75993141
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01975148
eigenvalues EBANDS = -2026.30477853
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.65769813 eV
energy without entropy = -34.63794665 energy(sigma->0) = -34.65111430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4059120E+02 (-0.3820567E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10309.40144049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.75993141
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02266232
eigenvalues EBANDS = -2066.89306284
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.24889328 eV
energy without entropy = -75.22623096 energy(sigma->0) = -75.24133917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1884743E+01 (-0.1864628E+01)
number of electron 170.0000038 magnetization
augmentation part 54.1930377 magnetization
Broyden mixing:
rms(total) = 0.31692E+01 rms(broyden)= 0.31622E+01
rms(prec ) = 0.36758E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10309.40144049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 738.75993141
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03351397
eigenvalues EBANDS = -2068.76695452
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.13363661 eV
energy without entropy = -77.10012264 energy(sigma->0) = -77.12246529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.1369177E+02 (-0.1451703E+02)
number of electron 170.0000059 magnetization
augmentation part 50.2996445 magnetization
Broyden mixing:
rms(total) = 0.42757E+01 rms(broyden)= 0.42689E+01
rms(prec ) = 0.57283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4003
0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10450.98697354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.71808175
PAW double counting = 16561.83289975 -16812.74272978
entropy T*S EENTRO = -0.01184247
eigenvalues EBANDS = -1949.52858257
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82540611 eV
energy without entropy = -90.81356363 energy(sigma->0) = -90.82145862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.1945342E+02 (-0.8052721E+01)
number of electron 169.9999963 magnetization
augmentation part 51.7222521 magnetization
Broyden mixing:
rms(total) = 0.35660E+01 rms(broyden)= 0.35593E+01
rms(prec ) = 0.52825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3328
0.4197 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10451.51565801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.87929710
PAW double counting = 17330.04043328 -17591.24864295
entropy T*S EENTRO = 0.01252019
eigenvalues EBANDS = -1916.43367159
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.37198121 eV
energy without entropy = -71.38450140 energy(sigma->0) = -71.37615461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1008933E+02 (-0.7324109E+01)
number of electron 170.0000072 magnetization
augmentation part 51.4613541 magnetization
Broyden mixing:
rms(total) = 0.17282E+01 rms(broyden)= 0.17133E+01
rms(prec ) = 0.23259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3765
0.5602 0.4028 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10413.28601932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.35825284
PAW double counting = 17745.82548707 -18011.24340437
entropy T*S EENTRO = -0.00344115
eigenvalues EBANDS = -1939.82727084
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.28265501 eV
energy without entropy = -61.27921386 energy(sigma->0) = -61.28150796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3117730E+01 (-0.1119130E+01)
number of electron 170.0000061 magnetization
augmentation part 52.0395392 magnetization
Broyden mixing:
rms(total) = 0.15508E+01 rms(broyden)= 0.15450E+01
rms(prec ) = 0.20409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4470
0.8661 0.5487 0.1865 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10394.30875164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.83165931
PAW double counting = 18258.09946062 -18527.99848182
entropy T*S EENTRO = -0.02337982
eigenvalues EBANDS = -1950.65917217
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.16492477 eV
energy without entropy = -58.14154495 energy(sigma->0) = -58.15713149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.3787557E+00 (-0.1718308E+01)
number of electron 170.0000047 magnetization
augmentation part 51.7982488 magnetization
Broyden mixing:
rms(total) = 0.10451E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.12300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5486
1.4550 0.5863 0.3669 0.1674 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10414.61667151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.08745514
PAW double counting = 18846.49094498 -19119.53541921
entropy T*S EENTRO = -0.01062434
eigenvalues EBANDS = -1927.09559490
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.78616908 eV
energy without entropy = -57.77554474 energy(sigma->0) = -57.78262763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.5474579E+00 (-0.3450532E+00)
number of electron 170.0000070 magnetization
augmentation part 51.6176247 magnetization
Broyden mixing:
rms(total) = 0.93880E+00 rms(broyden)= 0.93408E+00
rms(prec ) = 0.11610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5572
1.6530 0.5504 0.5504 0.1708 0.1708 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10414.63502281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.27962991
PAW double counting = 19608.28897561 -19885.38807967
entropy T*S EENTRO = -0.05339273
eigenvalues EBANDS = -1922.62456222
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23871115 eV
energy without entropy = -57.18531842 energy(sigma->0) = -57.22091357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.4023545E+00 (-0.4556898E+00)
number of electron 170.0000026 magnetization
augmentation part 51.8317300 magnetization
Broyden mixing:
rms(total) = 0.77329E+00 rms(broyden)= 0.76888E+00
rms(prec ) = 0.88687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5847
1.9497 0.6956 0.4520 0.4520 0.1713 0.1713 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10406.02396998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.10889916
PAW double counting = 20005.88638016 -20285.73595564
entropy T*S EENTRO = 0.04521698
eigenvalues EBANDS = -1928.01066806
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.83635662 eV
energy without entropy = -56.88157360 energy(sigma->0) = -56.85142895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3331890E+00 (-0.1305555E+00)
number of electron 170.0000052 magnetization
augmentation part 51.7481845 magnetization
Broyden mixing:
rms(total) = 0.39717E+00 rms(broyden)= 0.39371E+00
rms(prec ) = 0.48981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6412
2.1467 1.0745 0.5305 0.5305 0.3224 0.1714 0.1714 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10406.99591316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.16617441
PAW double counting = 20311.47993407 -20592.95255741
entropy T*S EENTRO = -0.00678060
eigenvalues EBANDS = -1925.08776572
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.50316764 eV
energy without entropy = -56.49638704 energy(sigma->0) = -56.50090744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.9018521E-02 (-0.1010707E+00)
number of electron 170.0000049 magnetization
augmentation part 51.7956882 magnetization
Broyden mixing:
rms(total) = 0.34324E+00 rms(broyden)= 0.34026E+00
rms(prec ) = 0.38924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6572
2.3610 1.2766 0.5636 0.5636 0.3370 0.2900 0.1704 0.1704 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10401.93998357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.04491659
PAW double counting = 20501.90548522 -20784.53776735
entropy T*S EENTRO = 0.03140386
eigenvalues EBANDS = -1928.89194462
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.49414912 eV
energy without entropy = -56.52555298 energy(sigma->0) = -56.50461707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.7672666E-01 (-0.2198752E-01)
number of electron 170.0000052 magnetization
augmentation part 51.7578788 magnetization
Broyden mixing:
rms(total) = 0.24019E+00 rms(broyden)= 0.23973E+00
rms(prec ) = 0.28968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
2.3245 1.2760 0.6674 0.6674 0.4882 0.3148 0.3148 0.1711 0.1711 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10401.07927773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.08601900
PAW double counting = 20588.63730842 -20871.66416727
entropy T*S EENTRO = 0.02057939
eigenvalues EBANDS = -1929.31162502
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.41742246 eV
energy without entropy = -56.43800184 energy(sigma->0) = -56.42428225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.2677127E-02 (-0.1678895E-01)
number of electron 170.0000049 magnetization
augmentation part 51.8307889 magnetization
Broyden mixing:
rms(total) = 0.12955E+00 rms(broyden)= 0.12832E+00
rms(prec ) = 0.16855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6688
2.2813 1.1959 1.1959 0.6007 0.6007 0.3441 0.3441 0.2692 0.1711 0.1711
0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10400.45676112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.03450690
PAW double counting = 20597.59349276 -20880.79963233
entropy T*S EENTRO = 0.02585269
eigenvalues EBANDS = -1929.70594499
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.41474533 eV
energy without entropy = -56.44059802 energy(sigma->0) = -56.42336289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.7604187E-02 (-0.9311444E-02)
number of electron 170.0000051 magnetization
augmentation part 51.7701117 magnetization
Broyden mixing:
rms(total) = 0.45809E-01 rms(broyden)= 0.45097E-01
rms(prec ) = 0.60503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
2.2769 1.4357 1.1211 0.6051 0.6051 0.5632 0.3208 0.3208 0.1711 0.1711
0.1823 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10401.73470746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.04350232
PAW double counting = 20595.17571554 -20878.32090204
entropy T*S EENTRO = 0.02342329
eigenvalues EBANDS = -1928.48791355
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.40714114 eV
energy without entropy = -56.43056443 energy(sigma->0) = -56.41494891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.2760108E-03 (-0.1650372E-02)
number of electron 170.0000050 magnetization
augmentation part 51.7654433 magnetization
Broyden mixing:
rms(total) = 0.30203E-01 rms(broyden)= 0.30011E-01
rms(prec ) = 0.35139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6769
2.0370 2.0370 0.8604 0.8604 0.6116 0.6116 0.3756 0.3129 0.3129 0.1711
0.1711 0.1823 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10401.19584728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.04676651
PAW double counting = 20601.95386744 -20885.15618598
entropy T*S EENTRO = 0.02363699
eigenvalues EBANDS = -1928.97284357
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.40686513 eV
energy without entropy = -56.43050212 energy(sigma->0) = -56.41474413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3374741E-04 (-0.4787888E-03)
number of electron 170.0000050 magnetization
augmentation part 51.7774332 magnetization
Broyden mixing:
rms(total) = 0.22193E-01 rms(broyden)= 0.22059E-01
rms(prec ) = 0.28048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
2.3567 1.7998 1.2516 0.8576 0.6300 0.6300 0.5654 0.1711 0.1711 0.1823
0.3244 0.3244 0.3039 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5957.94675634
-Hartree energ DENC = -10400.81284243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.02072626
PAW double counting = 20601.05358449 -20884.32782263
entropy T*S EENTRO = 0.02429451
eigenvalues EBANDS = -1929.25857984
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.40689888 eV
energy without entropy = -56.43119339 energy(sigma->0) = -56.41499705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------