diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 87f8c7330..83a360327 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -3,10 +3,9 @@ version: 2 build: os: ubuntu-22.04 tools: - python: "3.11" + python: "mambaforge-22.9" +conda: + environment: docs/rtd_environment.yml sphinx: configuration: docs/conf.py formats: all -python: - install: - - requirements: docs/requirements.txt diff --git a/docs/conf.py b/docs/conf.py index e60f18fcb..0f9ff0974 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -49,6 +49,7 @@ "numpydoc", "m2r2", "sphinxarg.ext", + "jupyterlite_sphinx", ] # Add any paths that contain templates here, relative to this directory. @@ -202,3 +203,7 @@ def setup(app): "monty": ("https://guide.materialsvirtuallab.org/monty/", None), "h5py": ("https://docs.h5py.org/en/stable/", None), } + +# jupyterlite +jupyterlite_contents = "./nb" +jupyterlite_bind_ipynb_suffix = False diff --git a/docs/environment.yml b/docs/environment.yml new file mode 100644 index 000000000..b0a80ffac --- /dev/null +++ b/docs/environment.yml @@ -0,0 +1,11 @@ +name: dpdata +channels: + - https://repo.mamba.pm/emscripten-forge + - https://repo.mamba.pm/conda-forge +dependencies: + - numpy + - scipy + - monty + - wcmatch + - pip: + - .. diff --git a/docs/index.rst b/docs/index.rst index c25592c17..07e381de7 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -11,6 +11,7 @@ Welcome to dpdata's documentation! :caption: Contents: Overview + try_dpdata cli formats drivers diff --git a/docs/nb/OUTCAR b/docs/nb/OUTCAR new file mode 100644 index 000000000..15041df5f --- /dev/null +++ b/docs/nb/OUTCAR @@ -0,0 +1,2491 @@ + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 29 2020 12:26:58) complex + + executed on LinuxIFC date 2020.05.07 01:33:18 + running on 16 total cores + distrk: each k-point on 16 cores, 1 groups + distr: one band on NCORES_PER_BAND= 1 cores, 16 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE O_h 06Feb2004 + POTCAR: PAW_PBE H_h 06Feb2004 + + ----------------------------------------------------------------------------- +| | +| 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= 4 - approx SQRT( number of cores) | +| 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 !!!! | +| 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 O_h 06Feb2004 + VRHFIN =O: s2p4 + LEXCH = PE + EATOM = 432.3788 eV, 31.7789 Ry + + TITEL = PAW_PBE O_h 06Feb2004 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.800 partial core radius + POMASS = 16.000; ZVAL = 6.000 mass and valenz + RCORE = 1.100 outmost cutoff radius + RWIGS = 1.400; RWIGS = 0.741 wigner-seitz radius (au A) + ENMAX = 700.000; ENMIN = 500.000 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 888.804 + DEXC = 0.000 + RMAX = 1.128 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 1.125 radius for radial grids + RDEPT = 1.088 core radius for aug-charge + + Atomic configuration + 4 entries + n l j E occ. + 1 0 0.50 -514.6923 2.0000 + 2 0 0.50 -23.9615 2.0000 + 2 1 0.50 -9.0305 4.0000 + 3 2 1.50 -9.5241 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -23.9615319 23 1.100 + 0 -25.3221145 23 1.100 + 1 -9.0304911 23 1.100 + 1 -5.4802209 23 1.100 + 2 -9.5240782 7 1.100 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE H_h 06Feb2004 + VRHFIN =H: ultrasoft test + LEXCH = PE + EATOM = 12.4884 eV, 0.9179 Ry + + TITEL = PAW_PBE H_h 06Feb2004 + LULTRA = F use ultrasoft PP ? + IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 0.000 partial core radius + POMASS = 1.000; ZVAL = 1.000 mass and valenz + RCORE = 0.800 outmost cutoff radius + RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) + ENMAX = 700.000; ENMIN = 350.000 eV + RCLOC = 0.701 cutoff for local pot + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 1000.000 + RMAX = 0.819 core radius for proj-oper + RAUG = 1.000 factor for augmentation sphere + RDEP = 0.817 radius for radial grids + RDEPT = 0.817 core radius for aug-charge + + Atomic configuration + 2 entries + n l j E occ. + 1 0 0.50 -6.4927 1.0000 + 2 1 0.50 -3.4015 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -6.4927493 23 0.800 + 0 6.8029130 23 0.800 + 1 -6.8029130 23 0.800 + 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 + + PAW_PBE O_h 06Feb2004 : + energy of atom 1 EATOM= -432.3788 + kinetic energy error for atom= 0.0035 (will be added to EATOM!!) + PAW_PBE H_h 06Feb2004 : + energy of atom 2 EATOM= -12.4884 + kinetic energy error for atom= 0.0001 (will be added to EATOM!!) + + + POSCAR: O2 H4 + positions in cartesian coordinates + 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 0.121 0.105 0.117- 4 1.01 3 1.03 + 2 0.879 0.105 0.117- 6 1.02 5 1.02 + 3 0.132 0.170 0.116- 1 1.03 + 4 0.088 0.111 0.118- 1 1.01 + 5 0.870 0.066 0.171- 2 1.02 + 6 0.870 0.066 0.064- 2 1.02 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + + + +Automatic generation of k-mesh. + generate k-points for: 1 1 1 +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 1 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + + + Subroutine IBZKPT_HF returns following result: + ============================================== + + Found 1 k-points in 1st BZ + the following 1 k-points will be used (e.g. in the exchange kernel) + Following reciprocal coordinates: # in IRBZ + 0.000000 0.000000 0.000000 1.00000000 1 t-inv F + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 16 + number of dos NEDOS = 301 number of ions NIONS = 6 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = ****** + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 15493 + dimension x,y,z NGX = 384 NGY = 192 NGZ = 192 + dimension x,y,z NGXF= 768 NGYF= 384 NGZF= 384 + support grid NGXF= 768 NGYF= 384 NGZF= 384 + ions per type = 2 4 + NGX,Y,Z is equivalent to a cutoff of 21.28, 21.28, 21.28 a.u. + NGXF,Y,Z is equivalent to a cutoff of 42.56, 42.56, 42.56 a.u. + + SYSTEM = unknown system + POSCAR = O2 H4 + + Startparameter for this run: + NWRITE = 2 write-flag & timer + PREC = a 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 + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 1500.0 eV 110.25 Ry 10.50 a.u. 94.74 47.37 47.37*2*pi/ulx,y,z + ENINI = 1500.0 initial cutoff + ENAUG = 1000.0 eV augmentation charge cutoff + NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-07 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-06 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 0 steps in history (QN), initial steepest desc. (CG) + ISIF = 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 =****** mass= -0.206E-25a.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 = 16.00 1.00 + Ionic Valenz + ZVAL = 6.00 1.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 16.0000 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 = 0; 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 = 0.16E-09 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 1125.00 7591.87 + Fermi-wavevector in a.u.,A,eV,Ry = 0.218280 0.412489 0.648264 0.047646 + Thomas-Fermi vector in A = 0.996232 + + 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= 0 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 + 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 8 + 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) + Gauss-broadening in eV SIGMA = 0.05 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 1500.00 + volume of cell : 6750.00 + direct lattice vectors reciprocal lattice vectors + 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 + 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 + 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 + + length of vectors + 30.000000000 15.000000000 15.000000000 0.033333333 0.066666667 0.066666667 + + + + k-points in units of 2pi/SCALE and weight: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + k-points in reciprocal lattice and weights: read from INCAR + 0.00000000 0.00000000 0.00000000 1.000 + + position of ions in fractional coordinates (direct lattice) + 0.12126746 0.10473971 0.11733333 + 0.87873254 0.10473971 0.11733333 + 0.13194264 0.17027479 0.11626154 + 0.08787106 0.11115189 0.11766219 + 0.86972453 0.06627868 0.17073627 + 0.86985000 0.06605326 0.06404818 + + position of ions in cartesian coordinates (Angst): + 3.63802389 1.57109570 1.76000001 + 26.36197611 1.57109570 1.76000001 + 3.95827906 2.55412181 1.74392306 + 2.63613168 1.66727831 1.76493284 + 26.09173582 0.99418024 2.56104402 + 26.09549990 0.99079897 0.96072265 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 889965 + + maximum and minimum number of plane-waves per node : 889965 889965 + + maximum number of plane-waves: 889965 + maximum index in each direction: + IXMAX= 94 IYMAX= 47 IZMAX= 47 + IXMIN= -94 IYMIN= -47 IZMIN= -47 + + + 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 1504469. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 199352. kBytes + fftplans : 295613. kBytes + grid : 965246. kBytes + one-center: 18. kBytes + wavefun : 14240. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX =189 NGY = 95 NGZ = 95 + (NGX =768 NGY =384 NGZ =384) + gives a total of ****** points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 16.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 886 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.094 + Maximum number of real-space cells 2x 3x 3 + Maximum number of reciprocal cells 4x 2x 2 + + FEWALD: cpu time 0.0022: real time 0.0022 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 7.8125: real time 7.8318 + SETDIJ: cpu time 0.0016: real time 0.0017 + EDDAV: cpu time 7.6793: real time 7.6982 + DOS: cpu time 0.0012: real time 0.0013 + -------------------------------------------- + LOOP: cpu time 15.4947: real time 15.5330 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.1514268E+03 (-0.4031052E+03) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00002531 + eigenvalues EBANDS = -96.53607144 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 151.42675751 eV + + energy without entropy = 151.42678283 energy(sigma->0) = 151.42677017 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 9.5427: real time 9.5657 + DOS: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 9.5438: real time 9.5667 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.1039947E+03 (-0.1039945E+03) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -200.53075803 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 47.43209623 eV + + energy without entropy = 47.43209623 energy(sigma->0) = 47.43209623 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 7.6121: real time 7.6304 + DOS: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 7.6130: real time 7.6314 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.7308666E+02 (-0.7308666E+02) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -273.61741821 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -25.65456395 eV + + energy without entropy = -25.65456395 energy(sigma->0) = -25.65456395 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 5.6924: real time 5.7061 + DOS: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 5.6934: real time 5.7071 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.6216357E+01 (-0.6216357E+01) + number of electron 16.0000000 magnetization + augmentation part 16.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -279.83377498 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -31.87092072 eV + + energy without entropy = -31.87092072 energy(sigma->0) = -31.87092072 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 9.5565: real time 9.5798 + DOS: cpu time 0.0009: real time 0.0009 + CHARGE: cpu time 1.7681: real time 1.7724 + MIXING: cpu time 0.1715: real time 0.1721 + -------------------------------------------- + LOOP: cpu time 11.4970: real time 11.5251 + + eigenvalue-minimisations : 64 + total energy-change (2. order) :-0.1289698E+00 (-0.1289698E+00) + number of electron 16.0000000 magnetization + augmentation part 0.2051310 magnetization + + Broyden mixing: + rms(total) = 0.18249E+01 rms(broyden)= 0.18249E+01 + rms(prec ) = 0.18540E+01 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -972.38151982 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 60.59470546 + PAW double counting = 697.41634940 -699.85762974 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -279.96274475 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -31.99989048 eV + + energy without entropy = -31.99989048 energy(sigma->0) = -31.99989048 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 7.6238: real time 7.6421 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4681: real time 1.4721 + RMM-DIIS: cpu time 10.8174: real time 10.8434 + ORTHCH: cpu time 0.0504: real time 0.0506 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 1.7771: real time 1.7815 + MIXING: cpu time 0.1561: real time 0.1565 + -------------------------------------------- + LOOP: cpu time 21.8947: real time 21.9479 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.3401693E+01 (-0.1284952E+01) + number of electron 16.0000000 magnetization + augmentation part 0.1254852 magnetization + + Broyden mixing: + rms(total) = 0.18033E+01 rms(broyden)= 0.18033E+01 + rms(prec ) = 0.18063E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.4926 + 0.4926 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1018.21992079 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.07085790 + PAW double counting = 1513.45144763 -1516.49098254 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -232.60054874 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.59819759 eV + + energy without entropy = -28.59819759 energy(sigma->0) = -28.59819759 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 7.6784: real time 7.6969 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4491: real time 1.4526 + RMM-DIIS: cpu time 11.7565: real time 11.7847 + ORTHCH: cpu time 0.0517: real time 0.0518 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7699: real time 1.7742 + MIXING: cpu time 0.1616: real time 0.1620 + -------------------------------------------- + LOOP: cpu time 22.8690: real time 22.9239 + + eigenvalue-minimisations : 54 + total energy-change (2. order) : 0.4794357E-01 (-0.1172557E+00) + number of electron 16.0000000 magnetization + augmentation part 0.1054543 magnetization + + Broyden mixing: + rms(total) = 0.15927E+01 rms(broyden)= 0.15927E+01 + rms(prec ) = 0.15947E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8963 + 1.7150 2.0777 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1023.40193777 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.35110808 + PAW double counting = 2211.92332504 -2214.95865315 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -227.65504518 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.55025402 eV + + energy without entropy = -28.55025402 energy(sigma->0) = -28.55025402 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 7.6686: real time 7.6873 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4660: real time 1.4696 + RMM-DIIS: cpu time 10.5114: real time 10.5366 + ORTHCH: cpu time 0.0525: real time 0.0526 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7796: real time 1.7838 + MIXING: cpu time 0.1670: real time 0.1674 + -------------------------------------------- + LOOP: cpu time 21.6468: real time 21.6989 + + eigenvalue-minimisations : 46 + total energy-change (2. order) :-0.8265731E+00 (-0.6778624E+00) + number of electron 16.0000000 magnetization + augmentation part 0.1566603 magnetization + + Broyden mixing: + rms(total) = 0.11958E+01 rms(broyden)= 0.11958E+01 + rms(prec ) = 0.12069E+01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3893 + 2.2500 0.9590 0.9590 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1009.44372392 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 62.60721834 + PAW double counting = 6839.84251395 -6842.35630999 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -242.21747444 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -29.37682711 eV + + energy without entropy = -29.37682711 energy(sigma->0) = -29.37682711 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 7.6537: real time 7.6720 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4659: real time 1.4695 + RMM-DIIS: cpu time 10.7640: real time 10.7901 + ORTHCH: cpu time 0.0521: real time 0.0522 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7702: real time 1.7744 + MIXING: cpu time 0.1729: real time 0.1733 + -------------------------------------------- + LOOP: cpu time 21.8807: real time 21.9334 + + eigenvalue-minimisations : 48 + total energy-change (2. order) : 0.1056462E+01 (-0.2351360E+00) + number of electron 16.0000000 magnetization + augmentation part 0.1272037 magnetization + + Broyden mixing: + rms(total) = 0.41679E+00 rms(broyden)= 0.41679E+00 + rms(prec ) = 0.41912E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.0796 + 2.1632 0.8623 0.8623 0.4304 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1029.98144592 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.71854898 + PAW double counting = 5755.03792464 -5757.88626392 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -221.40007737 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32036463 eV + + energy without entropy = -28.32036463 energy(sigma->0) = -28.32036463 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 7.6539: real time 7.6722 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4730: real time 1.4765 + RMM-DIIS: cpu time 11.7614: real time 11.7896 + ORTHCH: cpu time 0.0515: real time 0.0517 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.7441: real time 1.7485 + MIXING: cpu time 0.1927: real time 0.1932 + -------------------------------------------- + LOOP: cpu time 22.8786: real time 22.9336 + + eigenvalue-minimisations : 54 + total energy-change (2. order) :-0.4627474E-02 (-0.1961741E-01) + number of electron 16.0000000 magnetization + augmentation part 0.1175680 magnetization + + Broyden mixing: + rms(total) = 0.20948E+00 rms(broyden)= 0.20948E+00 + rms(prec ) = 0.21117E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5721 + 2.5467 2.5467 0.9597 0.9037 0.9037 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1030.92096977 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.76203534 + PAW double counting = 5508.64806262 -5511.51065269 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -220.49441655 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32499210 eV + + energy without entropy = -28.32499210 energy(sigma->0) = -28.32499210 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 7.6712: real time 7.6896 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4703: real time 1.4739 + RMM-DIIS: cpu time 9.8039: real time 9.8275 + ORTHCH: cpu time 0.0520: real time 0.0521 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7654: real time 1.7697 + MIXING: cpu time 0.1879: real time 0.1884 + -------------------------------------------- + LOOP: cpu time 20.9526: real time 21.0029 + + eigenvalue-minimisations : 41 + total energy-change (2. order) :-0.3396011E-02 (-0.9357442E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1175273 magnetization + + Broyden mixing: + rms(total) = 0.11910E+00 rms(broyden)= 0.11910E+00 + rms(prec ) = 0.12111E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5111 + 3.0289 2.4604 0.9665 0.9665 0.8220 0.8220 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1032.86725081 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.82823010 + PAW double counting = 5147.75592617 -5150.60791184 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -218.62833069 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32838812 eV + + energy without entropy = -28.32838812 energy(sigma->0) = -28.32838812 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 7.6888: real time 7.7072 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4671: real time 1.4708 + RMM-DIIS: cpu time 10.3582: real time 10.3831 + ORTHCH: cpu time 0.0524: real time 0.0526 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 1.7742: real time 1.7785 + MIXING: cpu time 0.2026: real time 0.2031 + -------------------------------------------- + LOOP: cpu time 21.5450: real time 21.5969 + + eigenvalue-minimisations : 45 + total energy-change (2. order) : 0.7972297E-02 (-0.1200521E-01) + number of electron 16.0000000 magnetization + augmentation part 0.1108344 magnetization + + Broyden mixing: + rms(total) = 0.58878E-01 rms(broyden)= 0.58878E-01 + rms(prec ) = 0.59345E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3822 + 2.6900 2.6900 0.7998 0.7998 0.9841 0.9841 0.7273 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.90921949 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.02860913 + PAW double counting = 4915.61293416 -4918.51259087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.73109770 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32041582 eV + + energy without entropy = -28.32041582 energy(sigma->0) = -28.32041582 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 7.6648: real time 7.6832 + SETDIJ: cpu time 0.0019: real time 0.0019 + EDDIAG: cpu time 1.4664: real time 1.4699 + RMM-DIIS: cpu time 11.5862: real time 11.6143 + ORTHCH: cpu time 0.0527: real time 0.0529 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 1.7671: real time 1.7714 + MIXING: cpu time 0.2045: real time 0.2050 + -------------------------------------------- + LOOP: cpu time 22.7438: real time 22.7987 + + eigenvalue-minimisations : 53 + total energy-change (2. order) :-0.2817125E-02 (-0.1004256E-02) + number of electron 16.0000000 magnetization + augmentation part 0.1090245 magnetization + + Broyden mixing: + rms(total) = 0.73025E-01 rms(broyden)= 0.73025E-01 + rms(prec ) = 0.73534E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.3706 + 2.7187 2.7187 1.0074 1.0074 0.9318 0.9318 0.8245 0.8245 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.87309953 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.02200107 + PAW double counting = 4944.92878187 -4947.82742169 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.76444362 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.32323294 eV + + energy without entropy = -28.32323294 energy(sigma->0) = -28.32323294 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 14) --------------------------------------- + + + POTLOK: cpu time 7.6617: real time 7.6801 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4692: real time 1.4728 + RMM-DIIS: cpu time 9.6490: real time 9.6722 + ORTHCH: cpu time 0.0540: real time 0.0542 + DOS: cpu time 0.0001: real time 0.0001 + CHARGE: cpu time 1.7674: real time 1.7716 + MIXING: cpu time 0.2142: real time 0.2147 + -------------------------------------------- + LOOP: cpu time 20.8171: real time 20.8671 + + eigenvalue-minimisations : 39 + total energy-change (2. order) :-0.7901685E-02 (-0.3680976E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1080283 magnetization + + Broyden mixing: + rms(total) = 0.78044E-01 rms(broyden)= 0.78044E-01 + rms(prec ) = 0.78650E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6193 + 4.0671 2.8747 2.3411 0.8187 0.8187 0.9415 0.9415 0.8853 0.8853 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.67973570 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.04496757 + PAW double counting = 4970.24891255 -4973.15304060 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -213.98318741 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33113463 eV + + energy without entropy = -28.33113463 energy(sigma->0) = -28.33113463 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 15) --------------------------------------- + + + POTLOK: cpu time 7.6808: real time 7.6994 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4674: real time 1.4709 + RMM-DIIS: cpu time 9.1159: real time 9.1378 + ORTHCH: cpu time 0.0514: real time 0.0515 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7721: real time 1.7764 + MIXING: cpu time 0.2379: real time 0.2384 + -------------------------------------------- + LOOP: cpu time 20.3271: real time 20.3761 + + eigenvalue-minimisations : 34 + total energy-change (2. order) :-0.2715443E-02 (-0.3426902E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1089825 magnetization + + Broyden mixing: + rms(total) = 0.30925E-01 rms(broyden)= 0.30925E-01 + rms(prec ) = 0.31421E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5644 + 4.2821 2.5925 2.5925 0.8362 0.8362 0.9712 0.9712 0.8473 0.8571 0.8571 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.33486562 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 64.01093561 + PAW double counting = 5060.21957511 -5063.11318511 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.30725901 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33385007 eV + + energy without entropy = -28.33385007 energy(sigma->0) = -28.33385007 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 16) --------------------------------------- + + + POTLOK: cpu time 7.6492: real time 7.6675 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4678: real time 1.4713 + RMM-DIIS: cpu time 11.0973: real time 11.1242 + ORTHCH: cpu time 0.0528: real time 0.0529 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7628: real time 1.7670 + MIXING: cpu time 0.2388: real time 0.2393 + -------------------------------------------- + LOOP: cpu time 22.2703: real time 22.3240 + + eigenvalue-minimisations : 50 + total energy-change (2. order) :-0.7488643E-03 (-0.1972646E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1098972 magnetization + + Broyden mixing: + rms(total) = 0.12681E-01 rms(broyden)= 0.12681E-01 + rms(prec ) = 0.13084E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5914 + 4.3342 2.7215 2.7215 1.4116 1.4116 0.8397 0.8397 0.8249 0.8249 0.7876 + 0.7876 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.10399816 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.99572517 + PAW double counting = 5069.76820872 -5072.65677801 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.52870560 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33459894 eV + + energy without entropy = -28.33459894 energy(sigma->0) = -28.33459894 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 17) --------------------------------------- + + + POTLOK: cpu time 7.6641: real time 7.6825 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4715: real time 1.4751 + RMM-DIIS: cpu time 7.9624: real time 7.9815 + ORTHCH: cpu time 0.0537: real time 0.0538 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7672: real time 1.7714 + MIXING: cpu time 0.2523: real time 0.2529 + -------------------------------------------- + LOOP: cpu time 19.1729: real time 19.2189 + + eigenvalue-minimisations : 33 + total energy-change (2. order) :-0.3167343E-02 (-0.4434230E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1110904 magnetization + + Broyden mixing: + rms(total) = 0.24794E-01 rms(broyden)= 0.24794E-01 + rms(prec ) = 0.24910E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.6945 + 4.9876 3.0147 3.0147 1.8999 1.4618 0.8327 0.8327 0.8981 0.8981 0.7709 + 0.8611 0.8611 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.58120773 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.95954289 + PAW double counting = 5113.03990271 -5115.91860269 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -215.02835040 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33776628 eV + + energy without entropy = -28.33776628 energy(sigma->0) = -28.33776628 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 18) --------------------------------------- + + + POTLOK: cpu time 7.6628: real time 7.6815 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4745: real time 1.4780 + RMM-DIIS: cpu time 9.8757: real time 9.8993 + ORTHCH: cpu time 0.0530: real time 0.0531 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7758: real time 1.7801 + MIXING: cpu time 0.2661: real time 0.2667 + -------------------------------------------- + LOOP: cpu time 21.1093: real time 21.1603 + + eigenvalue-minimisations : 41 + total energy-change (2. order) :-0.1578669E-02 (-0.9871864E-04) + number of electron 16.0000000 magnetization + augmentation part 0.1117241 magnetization + + Broyden mixing: + rms(total) = 0.28035E-01 rms(broyden)= 0.28035E-01 + rms(prec ) = 0.28269E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8059 + 6.1918 3.3052 2.8921 2.1130 1.3960 1.3960 0.8338 0.8338 1.0096 0.9241 + 0.9241 0.8285 0.8285 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.46619351 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.94830038 + PAW double counting = 5096.98295366 -5099.85999531 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -215.13535913 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33934495 eV + + energy without entropy = -28.33934495 energy(sigma->0) = -28.33934495 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 19) --------------------------------------- + + + POTLOK: cpu time 7.6500: real time 7.6684 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 1.4812: real time 1.4848 + RMM-DIIS: cpu time 9.8993: real time 9.9234 + ORTHCH: cpu time 0.0517: real time 0.0519 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7687: real time 1.7729 + MIXING: cpu time 0.2779: real time 0.2786 + -------------------------------------------- + LOOP: cpu time 21.1310: real time 21.1820 + + eigenvalue-minimisations : 41 + total energy-change (2. order) :-0.5446741E-03 (-0.1128610E-03) + number of electron 16.0000000 magnetization + augmentation part 0.1110888 magnetization + + Broyden mixing: + rms(total) = 0.10695E-01 rms(broyden)= 0.10695E-01 + rms(prec ) = 0.10782E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8664 + 7.3530 3.4623 2.6970 2.5457 1.5606 1.5606 0.8316 0.8316 0.9289 0.9289 + 0.9315 0.9315 0.7834 0.7834 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.83546504 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.96566088 + PAW double counting = 5074.45231031 -5077.33465365 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.77869108 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.33988962 eV + + energy without entropy = -28.33988962 energy(sigma->0) = -28.33988962 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 20) --------------------------------------- + + + POTLOK: cpu time 7.6816: real time 7.7000 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4711: real time 1.4747 + RMM-DIIS: cpu time 10.7993: real time 10.8255 + ORTHCH: cpu time 0.0525: real time 0.0526 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7435: real time 1.7477 + MIXING: cpu time 0.2951: real time 0.2958 + -------------------------------------------- + LOOP: cpu time 22.0448: real time 22.0980 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.3896540E-03 (-0.4392959E-04) + number of electron 16.0000000 magnetization + augmentation part 0.1106257 magnetization + + Broyden mixing: + rms(total) = 0.91288E-03 rms(broyden)= 0.91284E-03 + rms(prec ) = 0.97027E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8433 + 7.5249 3.5720 2.6232 2.6232 1.7286 1.7286 0.8324 0.8324 0.9641 0.9641 + 0.9609 0.9609 0.8030 0.8030 0.7279 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94886690 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97098990 + PAW double counting = 5061.91304487 -5064.79697399 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66942211 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34027928 eV + + energy without entropy = -28.34027928 energy(sigma->0) = -28.34027928 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 21) --------------------------------------- + + + POTLOK: cpu time 7.6440: real time 7.6623 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.4817: real time 1.4853 + RMM-DIIS: cpu time 9.6796: real time 9.7029 + ORTHCH: cpu time 0.0510: real time 0.0511 + DOS: cpu time 0.0002: real time 0.0002 + CHARGE: cpu time 1.7590: real time 1.7632 + MIXING: cpu time 0.3120: real time 0.3127 + -------------------------------------------- + LOOP: cpu time 20.9290: real time 20.9793 + + eigenvalue-minimisations : 40 + total energy-change (2. order) :-0.2304305E-03 (-0.1690825E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1106527 magnetization + + Broyden mixing: + rms(total) = 0.11007E-02 rms(broyden)= 0.11007E-02 + rms(prec ) = 0.11423E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9766 + 8.1563 3.5608 3.5608 3.0999 2.2672 1.5556 1.5556 0.8324 0.8324 0.9398 + 0.9398 1.0940 0.7925 0.7925 0.8567 0.7884 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.92222360 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.96938540 + PAW double counting = 5062.03953197 -5064.92302841 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.69512401 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34050971 eV + + energy without entropy = -28.34050971 energy(sigma->0) = -28.34050971 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 22) --------------------------------------- + + + POTLOK: cpu time 7.6715: real time 7.6903 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4612: real time 1.4647 + RMM-DIIS: cpu time 9.5592: real time 9.5821 + ORTHCH: cpu time 0.0527: real time 0.0528 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.7689: real time 1.7731 + MIXING: cpu time 0.3289: real time 0.3296 + -------------------------------------------- + LOOP: cpu time 20.8442: real time 20.8945 + + eigenvalue-minimisations : 39 + total energy-change (2. order) :-0.1835709E-03 (-0.4515843E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1105401 magnetization + + Broyden mixing: + rms(total) = 0.23291E-02 rms(broyden)= 0.23291E-02 + rms(prec ) = 0.23404E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9358 + 8.5288 4.1348 2.8889 2.8889 2.2825 1.6181 1.6181 0.8326 0.8326 1.2001 + 0.9319 0.9319 0.9169 0.8578 0.8578 0.7936 0.7936 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.99415945 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97309131 + PAW double counting = 5061.88628724 -5064.77078764 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.62607370 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34069328 eV + + energy without entropy = -28.34069328 energy(sigma->0) = -28.34069328 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 23) --------------------------------------- + + + POTLOK: cpu time 7.6847: real time 7.7031 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.4751: real time 1.4786 + RMM-DIIS: cpu time 10.9934: real time 11.0202 + ORTHCH: cpu time 0.0524: real time 0.0525 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.7744: real time 1.7787 + MIXING: cpu time 0.3422: real time 0.3431 + -------------------------------------------- + LOOP: cpu time 22.3243: real time 22.3783 + + eigenvalue-minimisations : 49 + total energy-change (2. order) :-0.6534761E-04 (-0.2114694E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1104497 magnetization + + Broyden mixing: + rms(total) = 0.30474E-02 rms(broyden)= 0.30474E-02 + rms(prec ) = 0.30786E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9913 + 8.8375 4.8274 2.6647 2.6647 2.4899 2.4899 1.5568 1.5568 0.8326 0.8326 + 0.9301 0.9301 1.0541 0.9548 0.8349 0.8349 0.7758 0.7758 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1037.01437174 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97414565 + PAW double counting = 5063.01440221 -5065.89921135 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.60667235 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34075863 eV + + energy without entropy = -28.34075863 energy(sigma->0) = -28.34075863 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 24) --------------------------------------- + + + POTLOK: cpu time 7.6941: real time 7.7125 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.4770: real time 1.4805 + RMM-DIIS: cpu time 9.3615: real time 9.3840 + ORTHCH: cpu time 0.0525: real time 0.0527 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7790: real time 1.7833 + MIXING: cpu time 0.3601: real time 0.3609 + -------------------------------------------- + LOOP: cpu time 20.7263: real time 20.7760 + + eigenvalue-minimisations : 37 + total energy-change (2. order) :-0.3766322E-04 (-0.1162993E-05) + number of electron 16.0000000 magnetization + augmentation part 0.1105096 magnetization + + Broyden mixing: + rms(total) = 0.14979E-02 rms(broyden)= 0.14979E-02 + rms(prec ) = 0.15134E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0035 + 9.1899 5.1470 3.1409 2.5758 2.5758 2.0364 2.0364 1.3098 1.3098 0.8325 + 0.8325 0.9235 0.9235 0.9698 0.9698 0.8381 0.8381 0.8086 0.8086 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.97627491 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97205780 + PAW double counting = 5064.76746833 -5067.65178680 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.64320966 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34079629 eV + + energy without entropy = -28.34079629 energy(sigma->0) = -28.34079629 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 25) --------------------------------------- + + + POTLOK: cpu time 7.6689: real time 7.6876 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4631: real time 1.4667 + RMM-DIIS: cpu time 10.8421: real time 10.8681 + ORTHCH: cpu time 0.0524: real time 0.0525 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 1.7725: real time 1.7767 + MIXING: cpu time 0.3848: real time 0.3857 + -------------------------------------------- + LOOP: cpu time 22.1857: real time 22.2391 + + eigenvalue-minimisations : 48 + total energy-change (2. order) :-0.1596734E-04 (-0.6312087E-06) + number of electron 16.0000000 magnetization + augmentation part 0.1105646 magnetization + + Broyden mixing: + rms(total) = 0.44451E-03 rms(broyden)= 0.44451E-03 + rms(prec ) = 0.45027E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0446 + 9.2331 5.5481 3.0483 3.0483 2.5706 2.3725 2.3725 1.4898 1.4898 0.8326 + 0.8326 0.9257 0.9257 1.0221 1.0221 0.8965 0.7977 0.7977 0.8331 0.8331 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.96043559 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97118114 + PAW double counting = 5065.35881755 -5068.24291531 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.65840899 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34081226 eV + + energy without entropy = -28.34081226 energy(sigma->0) = -28.34081226 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 26) --------------------------------------- + + + POTLOK: cpu time 7.6901: real time 7.7085 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.4703: real time 1.4742 + RMM-DIIS: cpu time 10.1219: real time 10.1462 + ORTHCH: cpu time 0.0525: real time 0.0527 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 1.7717: real time 1.7760 + MIXING: cpu time 0.3987: real time 0.3997 + -------------------------------------------- + LOOP: cpu time 21.5069: real time 21.5588 + + eigenvalue-minimisations : 43 + total energy-change (2. order) :-0.1249405E-04 (-0.1004617E-06) + number of electron 16.0000000 magnetization + augmentation part 0.1105830 magnetization + + Broyden mixing: + rms(total) = 0.17005E-03 rms(broyden)= 0.17005E-03 + rms(prec ) = 0.17141E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0330 + 9.3115 5.9022 3.2871 2.8646 2.8646 2.2565 2.2565 1.6593 1.6593 0.8326 + 0.8326 0.9109 0.9109 1.0371 1.0371 0.8212 0.8212 0.8490 0.8490 0.8850 + 0.8459 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95277230 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97074023 + PAW double counting = 5066.04516731 -5068.92918969 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66571925 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34082475 eV + + energy without entropy = -28.34082475 energy(sigma->0) = -28.34082475 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 27) --------------------------------------- + + + POTLOK: cpu time 7.7511: real time 7.7698 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.4775: real time 1.4810 + RMM-DIIS: cpu time 9.9866: real time 10.0108 + ORTHCH: cpu time 0.0521: real time 0.0523 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 2.0870: real time 2.0920 + MIXING: cpu time 0.4892: real time 0.4904 + -------------------------------------------- + LOOP: cpu time 21.8452: real time 21.8980 + + eigenvalue-minimisations : 42 + total energy-change (2. order) :-0.4542188E-05 (-0.6904532E-07) + number of electron 16.0000000 magnetization + augmentation part 0.1105978 magnetization + + Broyden mixing: + rms(total) = 0.39214E-03 rms(broyden)= 0.39214E-03 + rms(prec ) = 0.39467E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0403 + 9.3674 6.0689 3.7670 2.8401 2.8401 2.5393 2.5393 1.6557 1.6557 0.8326 + 0.8326 0.9238 0.9238 1.0668 0.9729 0.9729 0.9112 0.9112 0.8440 0.8440 + 0.7892 0.7892 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94457693 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97027781 + PAW double counting = 5066.03676746 -5068.92068946 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.67355713 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34082929 eV + + energy without entropy = -28.34082929 energy(sigma->0) = -28.34082929 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 28) --------------------------------------- + + + POTLOK: cpu time 8.9558: real time 8.9829 + SETDIJ: cpu time 0.0017: real time 0.0018 + EDDIAG: cpu time 1.7457: real time 1.7499 + RMM-DIIS: cpu time 12.4906: real time 12.5207 + ORTHCH: cpu time 0.0531: real time 0.0532 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 2.2062: real time 2.2119 + MIXING: cpu time 0.5461: real time 0.5474 + -------------------------------------------- + LOOP: cpu time 25.9997: real time 26.0681 + + eigenvalue-minimisations : 42 + total energy-change (2. order) :-0.2690320E-05 (-0.5570044E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105992 magnetization + + Broyden mixing: + rms(total) = 0.26696E-03 rms(broyden)= 0.26696E-03 + rms(prec ) = 0.27060E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0422 + 9.4431 6.4254 4.3745 2.9914 2.9914 2.5250 1.8991 1.8991 1.5419 1.5419 + 0.8326 0.8326 0.9185 0.9185 1.0226 1.0226 0.9525 0.9525 0.8024 0.8024 + 0.8202 0.8202 0.6410 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94511102 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97030255 + PAW double counting = 5065.65718800 -5068.54111932 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.67304114 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083198 eV + + energy without entropy = -28.34083198 energy(sigma->0) = -28.34083198 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 29) --------------------------------------- + + + POTLOK: cpu time 9.3987: real time 9.4269 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.7531: real time 1.7573 + RMM-DIIS: cpu time 10.9870: real time 11.0143 + ORTHCH: cpu time 0.0532: real time 0.0533 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 2.1558: real time 2.1611 + MIXING: cpu time 0.5771: real time 0.5785 + -------------------------------------------- + LOOP: cpu time 24.9266: real time 24.9931 + + eigenvalue-minimisations : 34 + total energy-change (2. order) :-0.9984269E-06 (-0.1780315E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105978 magnetization + + Broyden mixing: + rms(total) = 0.19719E-03 rms(broyden)= 0.19719E-03 + rms(prec ) = 0.20075E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0237 + 9.4686 6.5653 4.5536 2.9419 2.9419 2.6868 2.2582 1.6878 1.6878 1.3519 + 0.8326 0.8326 0.9069 0.9069 0.9566 0.9566 1.0217 1.0217 0.9058 0.9058 + 0.8140 0.8140 0.7751 0.7751 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94637307 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97036793 + PAW double counting = 5065.52770425 -5068.41165017 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.67183088 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083298 eV + + energy without entropy = -28.34083298 energy(sigma->0) = -28.34083298 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 30) --------------------------------------- + + + POTLOK: cpu time 8.9642: real time 8.9860 + SETDIJ: cpu time 0.0015: real time 0.0015 + EDDIAG: cpu time 1.6174: real time 1.6224 + RMM-DIIS: cpu time 11.7490: real time 11.7779 + ORTHCH: cpu time 0.0619: real time 0.0621 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 2.1670: real time 2.1736 + MIXING: cpu time 0.6128: real time 0.6143 + -------------------------------------------- + LOOP: cpu time 25.1744: real time 25.2383 + + eigenvalue-minimisations : 42 + total energy-change (2. order) :-0.4557878E-06 (-0.6069651E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105934 magnetization + + Broyden mixing: + rms(total) = 0.14046E-03 rms(broyden)= 0.14046E-03 + rms(prec ) = 0.14236E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0432 + 9.4786 6.8086 4.8374 2.9755 2.9755 2.5612 2.2733 2.2733 1.6314 1.6314 + 1.2040 1.2040 0.8326 0.8326 0.9236 0.9236 0.9498 0.9498 0.9065 0.8808 + 0.8808 0.8134 0.8134 0.7591 0.7591 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.94860821 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97048719 + PAW double counting = 5065.57246986 -5068.45644144 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66968978 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083344 eV + + energy without entropy = -28.34083344 energy(sigma->0) = -28.34083344 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 31) --------------------------------------- + + + POTLOK: cpu time 9.0231: real time 9.0447 + SETDIJ: cpu time 0.0023: real time 0.0023 + EDDIAG: cpu time 1.8458: real time 1.8510 + RMM-DIIS: cpu time 11.3205: real time 11.3497 + ORTHCH: cpu time 0.0655: real time 0.0656 + DOS: cpu time 0.0004: real time 0.0004 + CHARGE: cpu time 2.1578: real time 2.1631 + MIXING: cpu time 0.6525: real time 0.6540 + -------------------------------------------- + LOOP: cpu time 25.0678: real time 25.1309 + + eigenvalue-minimisations : 39 + total energy-change (2. order) :-0.5099819E-06 (-0.5763795E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105892 magnetization + + Broyden mixing: + rms(total) = 0.49855E-04 rms(broyden)= 0.49855E-04 + rms(prec ) = 0.50730E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0610 + 9.5062 7.0952 4.9171 2.8109 2.8109 3.0317 2.5806 2.5806 1.6558 1.6558 + 1.2909 1.2909 0.8326 0.8326 0.9175 0.9175 1.0173 1.0173 0.9439 0.9439 + 0.8921 0.8921 0.8001 0.8001 0.7761 0.7761 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95083535 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97060732 + PAW double counting = 5065.51832384 -5068.40231851 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66756020 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083395 eV + + energy without entropy = -28.34083395 energy(sigma->0) = -28.34083395 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 32) --------------------------------------- + + + POTLOK: cpu time 9.4370: real time 9.4610 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.7846: real time 1.7890 + RMM-DIIS: cpu time 10.2647: real time 10.2908 + ORTHCH: cpu time 0.0572: real time 0.0574 + DOS: cpu time 0.0003: real time 0.0003 + CHARGE: cpu time 2.2263: real time 2.2382 + MIXING: cpu time 0.6502: real time 0.6518 + -------------------------------------------- + LOOP: cpu time 24.4217: real time 24.4897 + + eigenvalue-minimisations : 34 + total energy-change (2. order) :-0.3252635E-06 (-0.1585956E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105879 magnetization + + Broyden mixing: + rms(total) = 0.20063E-04 rms(broyden)= 0.20063E-04 + rms(prec ) = 0.20440E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9955 + 9.5104 7.0833 4.9415 2.8746 2.8746 2.9148 2.5976 2.5976 1.6371 1.6371 + 1.1962 1.1962 0.8326 0.8326 0.9142 0.9142 0.9920 0.9920 0.9590 0.9590 + 0.9058 0.8575 0.7923 0.7923 0.7626 0.7626 0.5478 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95185260 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97066329 + PAW double counting = 5065.53060872 -5068.41461353 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66658910 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083427 eV + + energy without entropy = -28.34083427 energy(sigma->0) = -28.34083427 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 33) --------------------------------------- + + + POTLOK: cpu time 9.2407: real time 9.2630 + SETDIJ: cpu time 0.0017: real time 0.0017 + EDDIAG: cpu time 1.4769: real time 1.4817 + RMM-DIIS: cpu time 11.3022: real time 11.3307 + ORTHCH: cpu time 0.0631: real time 0.0632 + DOS: cpu time 0.0005: real time 0.0005 + CHARGE: cpu time 2.3118: real time 2.3174 + MIXING: cpu time 0.6911: real time 0.6929 + -------------------------------------------- + LOOP: cpu time 25.0881: real time 25.1512 + + eigenvalue-minimisations : 38 + total energy-change (2. order) :-0.6773371E-07 (-0.1062542E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105866 magnetization + + Broyden mixing: + rms(total) = 0.91623E-05 rms(broyden)= 0.91622E-05 + rms(prec ) = 0.93300E-05 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0350 + 9.5609 7.3253 5.2812 3.4093 3.0686 3.0686 2.5176 2.5176 1.6549 1.6549 + 1.3593 1.3593 0.8326 0.8326 1.1378 1.1378 0.9187 0.9187 0.9231 0.9231 + 0.9599 0.9599 0.8044 0.8044 0.8670 0.7837 0.7837 0.6135 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95231133 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97068818 + PAW double counting = 5065.53250092 -5068.41651070 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66615036 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083434 eV + + energy without entropy = -28.34083434 energy(sigma->0) = -28.34083434 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 34) --------------------------------------- + + + POTLOK: cpu time 8.9953: real time 9.0236 + SETDIJ: cpu time 0.0013: real time 0.0013 + EDDIAG: cpu time 1.7498: real time 1.7541 + RMM-DIIS: cpu time 10.2017: real time 10.2275 + ORTHCH: cpu time 0.0697: real time 0.0699 + DOS: cpu time 0.0010: real time 0.0010 + CHARGE: cpu time 2.3582: real time 2.3639 + MIXING: cpu time 0.7483: real time 0.7500 + -------------------------------------------- + LOOP: cpu time 24.1252: real time 24.1912 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1850694E-06 (-0.1083993E-08) + number of electron 16.0000000 magnetization + augmentation part 0.1105855 magnetization + + Broyden mixing: + rms(total) = 0.24782E-04 rms(broyden)= 0.24782E-04 + rms(prec ) = 0.25063E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0617 + 9.6214 7.6279 5.7723 3.9386 3.0939 3.0939 2.4466 2.3085 2.3085 1.6327 + 1.6327 1.2031 1.2031 0.8326 0.8326 0.9145 0.9145 0.9829 0.9829 1.0725 + 1.0725 0.8797 0.8439 0.8439 0.7937 0.7937 0.7513 0.7513 0.6430 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95290231 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97072072 + PAW double counting = 5065.51687695 -5068.40089356 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66558527 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083452 eV + + energy without entropy = -28.34083452 energy(sigma->0) = -28.34083452 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 35) --------------------------------------- + + + POTLOK: cpu time 8.6297: real time 8.6582 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.6518: real time 1.6558 + RMM-DIIS: cpu time 10.4320: real time 10.4580 + ORTHCH: cpu time 0.0607: real time 0.0608 + DOS: cpu time 0.0006: real time 0.0006 + CHARGE: cpu time 1.9045: real time 1.9091 + MIXING: cpu time 0.6194: real time 0.6209 + -------------------------------------------- + LOOP: cpu time 23.3002: real time 23.3650 + + eigenvalue-minimisations : 30 + total energy-change (2. order) :-0.1145991E-06 (-0.9243699E-09) + number of electron 16.0000000 magnetization + augmentation part 0.1105845 magnetization + + Broyden mixing: + rms(total) = 0.45365E-04 rms(broyden)= 0.45365E-04 + rms(prec ) = 0.45860E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 2.0554 + 9.6712 7.9403 5.8112 4.2777 3.1164 3.1164 2.4899 2.2563 2.2563 1.7099 + 1.7099 1.1221 1.1221 0.8326 0.8326 1.0892 1.0892 0.9200 0.9200 1.0619 + 0.9253 0.9253 0.8041 0.8041 0.8891 0.8891 0.8492 0.8492 0.6905 0.6905 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95334531 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97074540 + PAW double counting = 5065.50118967 -5068.38521272 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66516064 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083464 eV + + energy without entropy = -28.34083464 energy(sigma->0) = -28.34083464 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 36) --------------------------------------- + + + POTLOK: cpu time 8.5828: real time 8.6041 + SETDIJ: cpu time 0.0014: real time 0.0014 + EDDIAG: cpu time 1.6693: real time 1.6733 + RMM-DIIS: cpu time 10.6530: real time 10.6839 + ORTHCH: cpu time 0.0590: real time 0.0592 + DOS: cpu time 0.0007: real time 0.0007 + CHARGE: cpu time 1.8482: real time 1.8527 + MIXING: cpu time 0.6495: real time 0.6511 + -------------------------------------------- + LOOP: cpu time 23.4638: real time 23.5263 + + eigenvalue-minimisations : 32 + total energy-change (2. order) :-0.3223522E-07 (-0.2489422E-09) + number of electron 16.0000000 magnetization + augmentation part 0.1105843 magnetization + + Broyden mixing: + rms(total) = 0.32658E-04 rms(broyden)= 0.32658E-04 + rms(prec ) = 0.33131E-04 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9959 + 9.6676 7.9536 5.7782 4.2761 3.1497 3.1497 2.4817 2.3720 1.8707 1.8707 + 1.6817 1.1331 1.1331 0.8326 0.8326 1.0821 1.0821 0.9215 0.9215 1.1164 + 0.9019 0.9019 0.8046 0.8046 0.9055 0.9055 0.8548 0.8548 0.2562 0.6878 + 0.6878 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95291144 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97072221 + PAW double counting = 5065.51919258 -5068.40321087 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66557610 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083467 eV + + energy without entropy = -28.34083467 energy(sigma->0) = -28.34083467 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 37) --------------------------------------- + + + POTLOK: cpu time 8.5484: real time 8.5704 + SETDIJ: cpu time 0.0016: real time 0.0016 + EDDIAG: cpu time 1.6819: real time 1.6859 + RMM-DIIS: cpu time 11.5559: real time 11.5900 + ORTHCH: cpu time 0.0610: real time 0.0611 + DOS: cpu time 0.0006: real time 0.0006 + -------------------------------------------- + LOOP: cpu time 21.8493: real time 21.9095 + + eigenvalue-minimisations : 35 + total energy-change (2. order) :-0.5719812E-08 (-0.5881873E-10) + number of electron 16.0000000 magnetization + augmentation part 0.1105843 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 0.09670462 + Ewald energy TEWEN = 247.39057564 + -Hartree energ DENC = -1036.95274706 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 63.97071319 + PAW double counting = 5065.51950922 -5068.40352550 + entropy T*S EENTRO = -0.00000000 + eigenvalues EBANDS = -214.66573348 + atomic energy EATOM = 914.70366869 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.34083468 eV + + energy without entropy = -28.34083468 energy(sigma->0) = -28.34083468 + + +-------------------------------------------------------------------------------------------------------- + + + + + average (electrostatic) potential at core + the test charge radii are 0.5955 0.4325 + (the norm of the test charge is 1.0000) + 1-119.5768 2-119.7330 3 -46.9125 4 -47.1157 5 -47.1365 + 6 -47.1399 + + + + E-fermi : -6.7437 XC(G=0): -0.1760 alpha+bet : -0.0402 + + + k-point 1 : 0.0000 0.0000 0.0000 + band No. band energies occupation + 1 -24.7993 2.00000 + 2 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0.0001 + + FORCE on cell =-STRESS in cart. coord. units (eV): + Direction XX YY ZZ XY YZ ZX + -------------------------------------------------------------------------------------- + Alpha Z 0.09670 0.09670 0.09670 + Ewald 44.43709 111.97467 90.97875 48.57095 -1.05568 -1.20702 + Hartree 312.66211 364.44836 359.83992 10.84590 -0.21030 -0.23663 + E(xc) -72.99191 -72.83952 -72.99285 0.22421 -0.00560 -0.00579 + Local -643.16263 -754.02351 -737.27158 -44.88721 0.91799 1.06557 + n-local -42.68001 -41.36498 -42.37574 2.48098 -0.05873 -0.06449 + augment 1.32366 1.05934 1.33191 -0.32385 0.00853 0.00826 + Kinetic 398.16527 386.91763 397.59899 -18.18450 0.44415 0.47116 + Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + ------------------------------------------------------------------------------------- + Total -2.14971 -3.73130 -2.79389 -1.27352 0.04036 0.03106 + in kB -0.51025 -0.88566 -0.66316 -0.30228 0.00958 0.00737 + external pressure = -0.69 kB Pullay stress = 0.00 kB + + + VOLUME and BASIS-vectors are now : + ----------------------------------------------------------------------------- + energy-cutoff : 1500.00 + volume of cell : 6750.00 + direct lattice vectors reciprocal lattice vectors + 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 + 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 + 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 + + length of vectors + 30.000000000 15.000000000 15.000000000 0.033333333 0.066666667 0.066666667 + + + FORCES acting on ions + electron-ion (+dipol) ewald-force non-local-force convergence-correction + ----------------------------------------------------------------------------------------------- + -.468E+02 0.442E+02 -.434E+00 0.746E+02 -.847E+02 0.837E+00 -.285E+02 0.429E+02 -.435E+00 0.128E-03 -.208E-03 0.192E-05 + -.741E+01 -.487E+02 0.190E-01 0.279E+02 0.930E+02 -.552E-01 -.216E+02 -.467E+02 0.512E-01 0.918E-04 0.193E-03 -.298E-06 + -.305E+02 -.762E+02 0.127E+01 0.320E+02 0.800E+02 -.133E+01 -.228E+01 -.620E+01 0.103E+00 -.133E-04 -.819E-04 0.125E-05 + 0.808E+02 -.472E+01 -.462E+00 -.865E+02 0.507E+01 0.494E+00 0.728E+01 -.451E+00 -.394E-01 0.816E-04 -.217E-04 -.209E-06 + 0.230E+02 0.440E+02 -.664E+02 -.242E+02 -.465E+02 0.702E+02 0.173E+01 0.369E+01 -.552E+01 0.231E-04 0.490E-04 -.494E-04 + 0.227E+02 0.443E+02 0.663E+02 -.239E+02 -.469E+02 -.701E+02 0.171E+01 0.372E+01 0.552E+01 0.229E-04 0.492E-04 0.493E-04 + ----------------------------------------------------------------------------------------------- + 0.417E+02 0.301E+01 0.320E+00 0.000E+00 0.213E-13 -.142E-13 -.417E+02 -.301E+01 -.320E+00 0.334E-03 -.211E-04 0.257E-05 + + + POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 3.63802 1.57110 1.76000 -0.719072 2.472756 -0.030872 + 26.36198 1.57110 1.76000 -1.075376 -2.334989 0.015085 + 3.95828 2.55412 1.74392 -0.810143 -2.365156 0.038942 + 2.63613 1.66728 1.76493 1.525263 -0.107359 -0.008087 + 26.09174 0.99418 2.56104 0.545647 1.167904 -1.728483 + 26.09550 0.99080 0.96072 0.533680 1.166843 1.713414 + ----------------------------------------------------------------------------------- + total drift: 0.000060 -0.000041 -0.000020 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -28.34083468 eV + + energy without entropy= -28.34083468 energy(sigma->0) = -28.34083468 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 9.0386: real time 9.0662 + + +-------------------------------------------------------------------------------------------------------- + + + LOOP+: cpu time 859.2600: real time 861.4263 + 4ORBIT: cpu time 0.0000: real time 0.0000 + + total amount of memory used by VASP MPI-rank0 1504469. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 199352. kBytes + fftplans : 295613. kBytes + grid : 965246. kBytes + one-center: 18. kBytes + wavefun : 14240. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 877.816 + User time (sec): 847.517 + System time (sec): 30.300 + Elapsed time (sec): 880.605 + + Maximum memory used (kb): 3453896. + Average memory used (kb): 0. + + Minor page faults: 702128 + Major page faults: 7 + Voluntary context switches: 10645 diff --git a/docs/nb/try_dpdata.ipynb b/docs/nb/try_dpdata.ipynb new file mode 100644 index 000000000..7dc225b4b --- /dev/null +++ b/docs/nb/try_dpdata.ipynb @@ -0,0 +1,73 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Try dpdata online" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import dpdata" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "system = dpdata.LabeledSystem(\"OUTCAR\", fmt=\"vasp/outcar\", type_map=[\"O\", \"H\"])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "system[\"energies\"]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "system[\"forces\"]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "system.to(\"lammps/lmp\", \"conf.lmp\", frame_idx=0)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "with open(\"conf.lmp\") as f:\n", + " print(f.read())" + ] + } + ], + "metadata": { + "language_info": { + "name": "python" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/docs/rtd_environment.yml b/docs/rtd_environment.yml new file mode 100644 index 000000000..2752fc1cc --- /dev/null +++ b/docs/rtd_environment.yml @@ -0,0 +1,6 @@ +name: dpdata +channels: + - https://repo.mamba.pm/conda-forge +dependencies: + - pip: + - ..[docs] diff --git a/docs/try_dpdata.rst b/docs/try_dpdata.rst new file mode 100644 index 000000000..fba69153c --- /dev/null +++ b/docs/try_dpdata.rst @@ -0,0 +1,4 @@ +Try dpdata online +================= + +.. retrolite:: nb/try_dpdata.ipynb diff --git a/dpdata/__init__.py b/dpdata/__init__.py index 036643c0d..dd853697e 100644 --- a/dpdata/__init__.py +++ b/dpdata/__init__.py @@ -1,3 +1,16 @@ +# monty needs lzma +# See https://github.com/pandas-dev/pandas/pull/27882 +try: + import lzma # noqa: F401 +except ImportError: + + class fakemodule: + pass + + import sys + + sys.modules["lzma"] = fakemodule + from . import lammps, md, vasp from .system import LabeledSystem, MultiSystems, System diff --git a/dpdata/deepmd/hdf5.py b/dpdata/deepmd/hdf5.py index f2ee9c8a2..0bae06943 100644 --- a/dpdata/deepmd/hdf5.py +++ b/dpdata/deepmd/hdf5.py @@ -1,8 +1,12 @@ """Utils for deepmd/hdf5 format.""" +from __future__ import annotations + import warnings -from typing import Optional, Union -import h5py +try: + import h5py +except ImportError: + pass import numpy as np from wcmatch.glob import globfilter @@ -12,9 +16,9 @@ def to_system_data( - f: Union[h5py.File, h5py.Group], + f: h5py.File | h5py.Group, folder: str, - type_map: Optional[list] = None, + type_map: list | None = None, labels: bool = True, ): """Load a HDF5 file. @@ -151,7 +155,7 @@ def to_system_data( def dump( - f: Union[h5py.File, h5py.Group], + f: h5py.File | h5py.Group, folder: str, data: dict, set_size=5000, diff --git a/dpdata/plugins/deepmd.py b/dpdata/plugins/deepmd.py index 6953aba53..9daadcf38 100644 --- a/dpdata/plugins/deepmd.py +++ b/dpdata/plugins/deepmd.py @@ -1,7 +1,11 @@ +from __future__ import annotations + import os -from typing import List, Optional, Union -import h5py +try: + import h5py +except ImportError: + pass import numpy as np import dpdata @@ -170,8 +174,8 @@ class DeePMDHDF5Format(Format): def _from_system( self, - file_name: Union[str, h5py.Group, h5py.File], - type_map: List[str], + file_name: str | (h5py.Group | h5py.File), + type_map: list[str], labels: bool, ): """Convert HDF5 file to System or LabeledSystem data. @@ -214,8 +218,8 @@ def _from_system( def from_system( self, - file_name: Union[str, h5py.Group, h5py.File], - type_map: Optional[List[str]] = None, + file_name: str | (h5py.Group | h5py.File), + type_map: list[str] | None = None, **kwargs, ) -> dict: """Convert HDF5 file to System data. @@ -244,8 +248,8 @@ def from_system( def from_labeled_system( self, - file_name: Union[str, h5py.Group, h5py.File], - type_map: Optional[List[str]] = None, + file_name: str | (h5py.Group | h5py.File), + type_map: list[str] | None = None, **kwargs, ) -> dict: """Convert HDF5 file to LabeledSystem data. @@ -275,7 +279,7 @@ def from_labeled_system( def to_system( self, data: dict, - file_name: Union[str, h5py.Group, h5py.File], + file_name: str | (h5py.Group | h5py.File), set_size: int = 5000, comp_prec: np.dtype = np.float64, **kwargs, @@ -331,7 +335,7 @@ def from_multi_systems(self, directory: str, **kwargs) -> h5py.Group: yield f[ff] def to_multi_systems( - self, formulas: List[str], directory: str, **kwargs + self, formulas: list[str], directory: str, **kwargs ) -> h5py.Group: """Generate HDF5 groups, which will be passed to `to_system`. diff --git a/pyproject.toml b/pyproject.toml index 087d6ff9a..bca3e2d34 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -55,6 +55,8 @@ docs = [ 'deepmodeling-sphinx>=0.1.1', 'sphinx-argparse', 'rdkit', + 'jupyterlite-sphinx', + 'jupyterlite-xeus-python', ] [tool.setuptools.packages.find]