diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index e2f75dd94..0475354e6 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -128,5 +128,5 @@ def analyze_block(lines, ntot, nelm) : tmp_l = lines[jj] info = [float(ss) for ss in tmp_l.split()] coord.append(info[:3]) - force.append(info[3:]) + force.append(info[3:6]) return coord, cell, energy, force, virial, is_converge diff --git a/tests/poscars/OUTCAR.Ge.vdw b/tests/poscars/OUTCAR.Ge.vdw new file mode 100644 index 000000000..b0361db4d --- /dev/null +++ b/tests/poscars/OUTCAR.Ge.vdw @@ -0,0 +1,1616 @@ + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Mar 26 2018 08:42:56) complex + + executed on Fock date 2021.03.13 22:41:12 + running on 12 total cores + distrk: each k-point on 12 cores, 1 groups + distr: one band on NCORES_PER_BAND= 3 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Ge 05Jan2001 + POTCAR: PAW_PBE Ge 05Jan2001 + VRHFIN =Ge: s2p2 + LEXCH = PE + EATOM = 104.9960 eV, 7.7170 Ry + + TITEL = PAW_PBE Ge 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 2.170 partial core radius + POMASS = 72.610; ZVAL = 4.000 mass and valenz + RCORE = 2.300 outmost cutoff radius + RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) + ENMAX = 173.807; ENMIN = 130.355 eV + ICORE = 3 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 385.843 + DEXC = 0.000 + RMAX = 2.342 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.318 radius for radial grids + RDEPT = 2.103 core radius for aug-charge + + Atomic configuration + 10 entries + n l j E occ. + 1 0 0.50 -10959.8463 2.0000 + 2 0 0.50 -1371.6056 2.0000 + 2 1 1.50 -1198.4791 6.0000 + 3 0 0.50 -168.4733 2.0000 + 3 1 1.50 -115.6019 6.0000 + 3 2 2.50 -29.3106 10.0000 + 4 0 0.50 -11.7309 2.0000 + 4 1 0.50 -3.8952 2.0000 + 4 2 1.50 -4.0817 0.0000 + 4 3 2.50 -4.0817 0.0000 + Description + l E TYP RCUT TYP RCUT + 0 -11.7309493 23 2.300 + 0 -7.4578696 23 2.300 + 1 -3.8952261 23 2.300 + 1 6.1178114 23 2.300 + 2 -4.0817478 23 2.300 + 3 -1.3605826 7 2.300 + 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 + non local Contribution for L= 2 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 5 + number of lm-projection operators is LMMAX = 13 + + + ----------------------------------------------------------------------------- +| | +| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | +| | +| You have a (more or less) 'small supercell' and for smaller cells | +| it is recommended to use the reciprocal-space projection scheme! | +| The real space optimization is not efficient for small cells and it | +| is also less accurate ... | +| Therefore set LREAL=.FALSE. in the INCAR file | +| | + ----------------------------------------------------------------------------- + + Optimization of the real space projectors (new method) + + maximal supplied QI-value = 16.25 + optimisation between [QCUT,QGAM] = [ 7.64, 15.28] = [ 16.34, 65.35] Ry + Optimized for a Real-space Cutoff 1.49 Angstroem + + l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) + 0 7 7.638 65.336 0.41E-03 0.53E-03 0.66E-07 + 0 7 7.638 52.220 0.41E-03 0.53E-03 0.65E-07 + 1 6 7.638 36.409 0.37E-03 0.79E-03 0.15E-06 + 1 6 7.638 21.334 0.41E-03 0.74E-03 0.15E-06 + 2 6 7.638 4.673 0.48E-03 0.70E-03 0.51E-07 + PAW_PBE Ge 05Jan2001 : + energy of atom 1 EATOM= -104.9960 + kinetic energy error for atom= 0.0014 (will be added to EATOM!!) + + + POSCAR: File generated by python recompute scrip + 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 0.528 0.026 0.987- 5 2.77 5 2.84 2 2.86 + 2 0.353 0.594 0.121- 3 2.70 3 2.80 1 2.86 + 3 0.016 0.111 0.223- 6 2.66 2 2.70 2 2.80 + 4 0.846 0.527 0.502- 6 2.54 6 2.65 7 2.67 + 5 0.059 0.485 0.896- 1 2.77 1 2.84 8 2.89 8 2.90 + 6 0.993 0.003 0.403- 4 2.54 4 2.65 3 2.66 + 7 0.825 0.428 0.684- 4 2.67 8 2.74 8 2.80 8 2.87 + 8 0.415 0.943 0.777- 7 2.74 7 2.80 7 2.87 5 2.89 5 2.90 + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + + + KPOINTS: KPOINTS spacing adjusted by recompute sc + +Automatic generation of k-mesh. + generate k-points for: 7 5 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 18 irreducible k-points: + + Following reciprocal coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.142857 0.000000 0.000000 2.000000 + 0.285714 0.000000 -0.000000 2.000000 + 0.428571 -0.000000 0.000000 2.000000 + 0.000000 0.200000 0.000000 2.000000 + 0.142857 0.200000 0.000000 2.000000 + 0.285714 0.200000 0.000000 2.000000 + 0.428571 0.200000 0.000000 2.000000 + -0.428571 0.200000 0.000000 2.000000 + -0.285714 0.200000 0.000000 2.000000 + -0.142857 0.200000 0.000000 2.000000 + 0.000000 0.400000 0.000000 2.000000 + 0.142857 0.400000 0.000000 2.000000 + 0.285714 0.400000 0.000000 2.000000 + 0.428571 0.400000 0.000000 2.000000 + -0.428571 0.400000 0.000000 2.000000 + -0.285714 0.400000 0.000000 2.000000 + -0.142857 0.400000 0.000000 2.000000 + + Following cartesian coordinates: + Coordinates Weight + 0.000000 0.000000 0.000000 1.000000 + 0.050298 0.003480 -0.000792 2.000000 + 0.100595 0.006960 -0.001584 2.000000 + 0.150893 0.010441 -0.002376 2.000000 + 0.000000 0.046421 0.006681 2.000000 + 0.050298 0.049901 0.005889 2.000000 + 0.100595 0.053381 0.005097 2.000000 + 0.150893 0.056861 0.004306 2.000000 + -0.150893 0.035980 0.009057 2.000000 + -0.100595 0.039460 0.008265 2.000000 + -0.050298 0.042940 0.007473 2.000000 + 0.000000 0.092841 0.013363 2.000000 + 0.050298 0.096321 0.012571 2.000000 + 0.100595 0.099802 0.011779 2.000000 + 0.150893 0.103282 0.010987 2.000000 + -0.150893 0.082400 0.015739 2.000000 + -0.100595 0.085881 0.014947 2.000000 + -0.050298 0.089361 0.014155 2.000000 + + + +-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 18 k-points in BZ NKDIM = 18 number of bands NBANDS= 24 + number of dos NEDOS = 301 number of ions NIONS = 8 + non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 + total plane-waves NPLWV = 8640 + max r-space proj IRMAX = 753 max aug-charges IRDMAX= 2940 + dimension x,y,z NGX = 10 NGY = 16 NGZ = 54 + dimension x,y,z NGXF= 20 NGYF= 32 NGZF= 108 + support grid NGXF= 20 NGYF= 32 NGZF= 108 + ions per type = 8 + NGX,Y,Z is equivalent to a cutoff of 5.85, 6.16, 6.35 a.u. + NGXF,Y,Z is equivalent to a cutoff of 11.71, 12.32, 12.69 a.u. + + SYSTEM = Ge-8 + POSCAR = File generated by python recompute scrip + + Startparameter for this run: + NWRITE = 2 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 + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 226.0 eV 16.61 Ry 4.08 a.u. 3.48 5.29 17.34*2*pi/ulx,y,z + ENINI = 226.0 initial cutoff + ENAUG = 385.8 eV augmentation charge cutoff + NELM = 60; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-03 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= 0 Vosko Wilk Nusair interpolation + ROPT = -0.00050 + Ionic relaxation + EDIFFG = 0.1E-02 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 = 11 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 = 2.0000 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= -0.184E-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 = 72.61 + Ionic Valenz + ZVAL = 4.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 + virtual crystal weights + VCA = 1.00 + NELECT = 32.0000 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 = 0.10 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= 40 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.10E-05 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 21.41 144.50 + Fermi-wavevector in a.u.,A,eV,Ry = 0.935841 1.768483 11.915964 0.875799 + Thomas-Fermi vector in A = 2.062790 + + Write flags + LWAVE = F write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = PE GGA type + LEXCH = 8 internal setting for exchange type + 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 + 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 = 0.10 + + +-------------------------------------------------------------------------------------------------------- + + + energy-cutoff : 226.00 + volume of cell : 171.30 + direct lattice vectors reciprocal lattice vectors + 2.840235575 0.000000000 0.000000000 0.352083471 0.024361630 -0.005543605 + -0.298112781 4.308438439 0.000000000 0.000000000 0.232102655 0.033406774 + 0.359829438 -2.014875495 13.998895935 0.000000000 0.000000000 0.071434205 + + length of vectors + 2.840235575 4.318739749 14.147730839 0.352968825 0.234494467 0.071434205 + + + + k-points in units of 2pi/SCALE and weight: KPOINTS spacing adjusted by recompute sc + 0.00000000 0.00000000 0.00000000 0.029 + 0.05029764 0.00348023 -0.00079194 0.057 + 0.10059528 0.00696047 -0.00158389 0.057 + 0.15089292 0.01044070 -0.00237583 0.057 + 0.00000000 0.04642053 0.00668135 0.057 + 0.05029764 0.04990076 0.00588941 0.057 + 0.10059528 0.05338100 0.00509747 0.057 + 0.15089292 0.05686123 0.00430552 0.057 + -0.15089292 0.03597983 0.00905719 0.057 + -0.10059528 0.03946007 0.00826524 0.057 + -0.05029764 0.04294030 0.00747330 0.057 + 0.00000000 0.09284106 0.01336271 0.057 + 0.05029764 0.09632129 0.01257077 0.057 + 0.10059528 0.09980153 0.01177882 0.057 + 0.15089292 0.10328176 0.01098688 0.057 + -0.15089292 0.08240036 0.01573854 0.057 + -0.10059528 0.08588060 0.01494660 0.057 + -0.05029764 0.08936083 0.01415465 0.057 + + k-points in reciprocal lattice and weights: KPOINTS spacing adjusted by recompute sc + 0.00000000 0.00000000 0.00000000 0.029 + 0.14285714 0.00000000 0.00000000 0.057 + 0.28571429 0.00000000 -0.00000000 0.057 + 0.42857143 -0.00000000 0.00000000 0.057 + 0.00000000 0.20000000 0.00000000 0.057 + 0.14285714 0.20000000 0.00000000 0.057 + 0.28571429 0.20000000 0.00000000 0.057 + 0.42857143 0.20000000 0.00000000 0.057 + -0.42857143 0.20000000 0.00000000 0.057 + -0.28571429 0.20000000 0.00000000 0.057 + -0.14285714 0.20000000 0.00000000 0.057 + 0.00000000 0.40000000 0.00000000 0.057 + 0.14285714 0.40000000 0.00000000 0.057 + 0.28571429 0.40000000 0.00000000 0.057 + 0.42857143 0.40000000 0.00000000 0.057 + -0.42857143 0.40000000 0.00000000 0.057 + -0.28571429 0.40000000 0.00000000 0.057 + -0.14285714 0.40000000 0.00000000 0.057 + + position of ions in fractional coordinates (direct lattice) + 0.52780004 0.02628184 0.98709644 + 0.35267960 0.59383340 0.12109375 + 0.01593397 0.11099228 0.22250695 + 0.84579123 0.52684047 0.50180963 + 0.05905958 0.48450676 0.89607187 + 0.99346315 0.00283639 0.40305936 + 0.82467571 0.42766868 0.68418777 + 0.41504193 0.94344645 0.77729372 + + position of ions in cartesian coordinates (Angst): + 1.84642785 -1.87564274 13.81826035 + 0.86823693 2.31450582 1.69517887 + 0.09223256 0.02987962 3.11485158 + 2.42575434 1.25877579 7.02478083 + 0.34573850 0.28199429 12.54401690 + 2.96585645 -0.79989402 5.64238606 + 2.46097069 0.46403098 9.57787343 + 1.17725658 2.49863088 10.88125385 + + + +-------------------------------------------------------------------------------------------------------- + + + k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1331 + k-point 2 : 0.1429 0.0000 0.0000 plane waves: 1332 + k-point 3 : 0.2857 0.0000-0.0000 plane waves: 1329 + k-point 4 : 0.4286-0.0000 0.0000 plane waves: 1307 + k-point 5 : 0.0000 0.2000 0.0000 plane waves: 1335 + k-point 6 : 0.1429 0.2000 0.0000 plane waves: 1337 + k-point 7 : 0.2857 0.2000 0.0000 plane waves: 1333 + k-point 8 : 0.4286 0.2000 0.0000 plane waves: 1311 + k-point 9 : -0.4286 0.2000 0.0000 plane waves: 1305 + k-point 10 : -0.2857 0.2000 0.0000 plane waves: 1305 + k-point 11 : -0.1429 0.2000 0.0000 plane waves: 1338 + k-point 12 : 0.0000 0.4000 0.0000 plane waves: 1336 + k-point 13 : 0.1429 0.4000 0.0000 plane waves: 1332 + k-point 14 : 0.2857 0.4000 0.0000 plane waves: 1330 + k-point 15 : 0.4286 0.4000 0.0000 plane waves: 1308 + k-point 16 : -0.4286 0.4000 0.0000 plane waves: 1296 + k-point 17 : -0.2857 0.4000 0.0000 plane waves: 1317 + k-point 18 : -0.1429 0.4000 0.0000 plane waves: 1326 + + maximum and minimum number of plane-waves per node : 454 422 + + maximum number of plane-waves: 1338 + maximum index in each direction: + IXMAX= 3 IYMAX= 5 IZMAX= 17 + IXMIN= -3 IYMIN= -5 IZMIN= -17 + + + real space projection operators: + total allocation : 556.16 KBytes + max/ min on nodes : 221.20 165.55 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 32050. kBytes +======================================================================= + + base : 30000. kBytes + nonlr-proj: 368. kBytes + fftplans : 326. kBytes + grid : 475. kBytes + one-center: 24. kBytes + wavefun : 857. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 7 NGY = 11 NGZ = 35 + (NGX = 20 NGY = 32 NGZ =108) + gives a total of 2695 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 32.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for non-local projection operator 301 + Maximum index for augmentation-charges 368 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.319 + Maximum number of real-space cells 5x 3x 1 + Maximum number of reciprocal cells 2x 2x 6 + + FEWALD: cpu time 0.0000: real time 0.0011 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0080: real time 0.0061 + SETDIJ: cpu time 0.0000: real time 0.0027 + EDDAV: cpu time 0.1560: real time 0.1669 + DOS: cpu time 0.0000: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.1640: real time 0.1762 + + eigenvalue-minimisations : 864 + total energy-change (2. order) : 0.5467305E+02 (-0.7000729E+03) + number of electron 32.0000000 magnetization + augmentation part 32.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 71.40786630 + Ewald energy TEWEN = -889.93567275 + -Hartree energ DENC = -71.65945745 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -60.02458537 + PAW double counting = 705.16156159 -589.26100038 + entropy T*S EENTRO = -0.00311481 + eigenvalues EBANDS = 49.03088885 + atomic energy EATOM = 839.95656660 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 54.67305259 eV + + energy without entropy = 54.67616740 energy(sigma->0) = 54.67409086 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 0.1480: real time 0.1468 + DOS: cpu time 0.0000: real time 0.0004 + -------------------------------------------- + LOOP: cpu time 0.1480: real time 0.1472 + + eigenvalue-minimisations : 1112 + total energy-change (2. order) :-0.8331376E+02 (-0.7859357E+02) + number of electron 32.0000000 magnetization + augmentation part 32.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 71.40786630 + Ewald energy TEWEN = -889.93567275 + -Hartree energ DENC = -71.65945745 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -60.02458537 + PAW double counting = 705.16156159 -589.26100038 + entropy T*S EENTRO = -0.00637325 + eigenvalues EBANDS = -34.27961633 + atomic energy EATOM = 839.95656660 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -28.64071103 eV + + energy without entropy = -28.63433778 energy(sigma->0) = -28.63858662 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 0.1560: real time 0.1556 + DOS: cpu time 0.0000: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.1560: real time 0.1560 + + eigenvalue-minimisations : 1176 + total energy-change (2. order) :-0.4781538E+01 (-0.4688228E+01) + number of electron 32.0000000 magnetization + augmentation part 32.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 71.40786630 + Ewald energy TEWEN = -889.93567275 + -Hartree energ DENC = -71.65945745 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -60.02458537 + PAW double counting = 705.16156159 -589.26100038 + entropy T*S EENTRO = 0.00022419 + eigenvalues EBANDS = -39.06775213 + atomic energy EATOM = 839.95656660 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -33.42224939 eV + + energy without entropy = -33.42247358 energy(sigma->0) = -33.42232412 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 0.1320: real time 0.1352 + DOS: cpu time 0.0040: real time 0.0005 + -------------------------------------------- + LOOP: cpu time 0.1360: real time 0.1357 + + eigenvalue-minimisations : 1024 + total energy-change (2. order) :-0.5714508E-01 (-0.5710454E-01) + number of electron 32.0000000 magnetization + augmentation part 32.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 71.40786630 + Ewald energy TEWEN = -889.93567275 + -Hartree energ DENC = -71.65945745 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = -60.02458537 + PAW double counting = 705.16156159 -589.26100038 + entropy T*S EENTRO = 0.00056274 + eigenvalues EBANDS = -39.12523575 + atomic energy EATOM = 839.95656660 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -33.47939447 eV + + energy without entropy = -33.47995721 energy(sigma->0) = -33.47958205 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 0.1560: real time 0.1578 + DOS: cpu time 0.0000: real time 0.0005 + CHARGE: cpu time 0.0040: real time 0.0052 + MIXING: cpu time 0.0000: real time 0.0002 + -------------------------------------------- + LOOP: cpu time 0.1600: real time 0.1636 + + eigenvalue-minimisations : 1200 + total energy-change (2. order) :-0.1417013E-02 (-0.1416651E-02) + number of electron 32.0000016 magnetization + augmentation part -5.4340802 magnetization + + Broyden mixing: + rms(total) = 0.35861E+00 rms(broyden)= 0.35858E+00 + rms(prec ) = 0.38773E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 71.40786630 + Ewald energy 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(self) : self.v_places = 6 +class TestVaspOUTCARVdw(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp (self) : + self.system_1 = dpdata.LabeledSystem('poscars/OUTCAR.Ge.vdw', fmt = 'vasp/outcar') + self.system_2 = dpdata.LabeledSystem() + self.system_2.from_vasp_xml('poscars/vasprun.Ge.vdw.xml') + self.places = 5 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + + if __name__ == '__main__': unittest.main()