From a4dbac63d32af5683bf73d49817561c390f6036e Mon Sep 17 00:00:00 2001
From: "Steven J. Plimpton" <sjplimp@singsing.sandia.gov>
Date: Tue, 24 Jul 2018 17:22:15 -0600
Subject: [PATCH] more updates to the new MESSAGE package
---
examples/COUPLE/lammps_vasp/OUTCAR | 14953 +++++++++++++++++++++
examples/COUPLE/lammps_vasp/README | 48 +-
examples/COUPLE/lammps_vasp/vasp_wrap.py | 33 +-
lib/message/cslib/src/cslib.py | 4 +-
src/MESSAGE/message.cpp | 2 +-
src/MESSAGE/server.cpp | 2 +-
6 files changed, 15009 insertions(+), 33 deletions(-)
create mode 100644 examples/COUPLE/lammps_vasp/OUTCAR
diff --git a/examples/COUPLE/lammps_vasp/OUTCAR b/examples/COUPLE/lammps_vasp/OUTCAR
new file mode 100644
index 0000000000..6e8ef736cc
--- /dev/null
+++ b/examples/COUPLE/lammps_vasp/OUTCAR
@@ -0,0 +1,14953 @@
+ vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2017 10:32:50) complex
+
+ executed on LinuxIFC date 2017.12.19 15:22:45
+ running on 9 total cores
+ distrk: each k-point on 9 cores, 1 groups
+ distr: one band on NCORES_PER_BAND= 1 cores, 9 groups
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ INCAR:
+ POTCAR: PAW_PBE W_sv_GW 23Mar2010
+ POTCAR: PAW_PBE Be_sv_GW 31Mar2010
+
+ -----------------------------------------------------------------------------
+| |
+| 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 W_sv_GW 23Mar2010
+ VRHFIN =W: 5p6s5d
+ LEXCH = PE
+ EATOM = 1863.8917 eV, 136.9922 Ry
+
+ TITEL = PAW_PBE W_sv_GW 23Mar2010
+ LULTRA = F use ultrasoft PP ?
+ IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
+ RPACOR = 1.500 partial core radius
+ POMASS = 183.850; ZVAL = 14.000 mass and valenz
+ RCORE = 2.300 outmost cutoff radius
+ RWIGS = 2.600; RWIGS = 1.376 wigner-seitz radius (au A)
+ ENMAX = 317.132; ENMIN = 237.849 eV
+ RCLOC = 1.609 cutoff for local pot
+ LCOR = T correct aug charges
+ LPAW = T paw PP
+ EAUG = 807.757
+ DEXC = 0.000
+ RMAX = 2.349 core radius for proj-oper
+ RAUG = 1.300 factor for augmentation sphere
+ RDEP = 2.382 radius for radial grids
+ RDEPT = 1.832 core radius for aug-charge
+
+ Atomic configuration
+ 14 entries
+ n l j E occ.
+ 1 0 0.50 -69464.1497 2.0000
+ 2 0 0.50 -11984.7400 2.0000
+ 2 1 1.50 -10478.3405 6.0000
+ 3 0 0.50 -2757.5605 2.0000
+ 3 1 1.50 -2311.6706 6.0000
+ 3 2 2.50 -1799.5973 10.0000
+ 4 0 0.50 -566.1609 2.0000
+ 4 1 1.50 -419.9482 6.0000
+ 4 2 2.50 -234.8191 10.0000
+ 4 3 3.50 -29.7363 14.0000
+ 5 0 0.50 -75.5905 2.0000
+ 5 1 1.50 -39.9756 6.0000
+ 5 2 2.50 -2.4479 6.0000
+ 5 3 2.50 -1.3606 0.0000
+ Description
+ l E TYP RCUT TYP RCUT
+ 0 -75.5905419 23 1.500
+ 0 -76.9511245 23 1.500
+ 0 108.8466080 23 1.500
+ 1 -39.9756040 23 1.800
+ 1 68.0291300 23 1.800
+ 2 -2.4478587 23 2.150
+ 2 -0.0030619 23 2.150
+ 3 4.0817478 23 2.300
+ local pseudopotential read in
+ partial core-charges read in
+ partial kinetic energy density read in
+ kinetic energy density of atom read in
+ atomic valenz-charges read in
+ non local Contribution for L= 0 read in
+ real space projection operators read in
+ non local Contribution for L= 0 read in
+ real space projection operators read in
+ non local Contribution for L= 0 read in
+ real space projection operators read in
+ non local Contribution for L= 1 read in
+ real space projection operators read in
+ non local Contribution for L= 1 read in
+ real space projection operators read in
+ non local Contribution for L= 2 read in
+ real space projection operators read in
+ non local Contribution for L= 2 read in
+ real space projection operators read in
+ non local Contribution for L= 3 read in
+ real space projection operators read in
+ PAW grid and wavefunctions read in
+
+ number of l-projection operators is LMAX = 8
+ number of lm-projection operators is LMMAX = 26
+
+ POTCAR: PAW_PBE Be_sv_GW 31Mar2010
+ VRHFIN =Be: s2p0
+ LEXCH = PE
+ EATOM = 390.9322 eV, 28.7327 Ry
+
+ TITEL = PAW_PBE Be_sv_GW 31Mar2010
+ LULTRA = F use ultrasoft PP ?
+ IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
+ RPACOR = 0.000 partial core radius
+ POMASS = 9.013; ZVAL = 4.000 mass and valenz
+ RCORE = 1.300 outmost cutoff radius
+ RWIGS = 1.600; RWIGS = 0.847 wigner-seitz radius (au A)
+ ENMAX = 537.454; ENMIN = 403.090 eV
+ RCLOC = 1.007 cutoff for local pot
+ LCOR = T correct aug charges
+ LPAW = T paw PP
+ EAUG = 1293.449
+ RMAX = 1.324 core radius for proj-oper
+ RAUG = 1.300 factor for augmentation sphere
+ RDEP = 1.364 radius for radial grids
+ RDEPT = 1.200 core radius for aug-charge
+
+ Atomic configuration
+ 5 entries
+ n l j E occ.
+ 1 0 0.50 -108.8489 2.0000
+ 1 0 0.50 -107.4860 0.0000
+ 2 1 0.50 -2.9389 2.0000
+ 3 2 1.50 -1.3606 0.0000
+ 4 3 2.50 -1.3606 0.0000
+ Description
+ l E TYP RCUT TYP RCUT
+ 0 -108.8489274 23 1.100
+ 0 -107.4860254 23 1.100
+ 0 95.2407820 23 1.100
+ 1 -2.9389331 23 1.300
+ 1 15.5352276 23 1.300
+ 2 54.4233040 23 1.300
+ local pseudopotential read in
+ kinetic energy density of atom read in
+ atomic valenz-charges read in
+ non local Contribution for L= 0 read in
+ real space projection operators read in
+ non local Contribution for L= 0 read in
+ real space projection operators read in
+ non local Contribution for L= 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 = 6
+ number of lm-projection operators is LMMAX = 14
+
+ PAW_PBE W_sv_GW 23Mar2010 :
+ energy of atom 1 EATOM=-1863.8917
+ kinetic energy error for atom= 0.0147 (will be added to EATOM!!)
+ PAW_PBE Be_sv_GW 31Mar2010 :
+ energy of atom 2 EATOM= -390.9322
+ kinetic energy error for atom= 0.0274 (will be added to EATOM!!)
+
+
+ POSCAR: WBe3 L1_2
+ 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 0.000 0.000 0.000- 2 2.38 2 2.38 2 2.38 2 2.38 3 2.43 3 2.43 3 2.43 3 2.43
+ 4 2.56 4 2.56 4 2.56 4 2.56
+ 2 0.000 0.500 0.500- 1 2.38 1 2.38 1 2.38 1 2.38
+ 3 0.500 0.000 0.500- 1 2.43 1 2.43 1 2.43 1 2.43
+ 4 0.500 0.500 0.000- 1 2.56 1 2.56 1 2.56 1 2.56
+
+ LATTYP: Found a simple orthorhombic cell.
+ ALAT = 3.1767810000
+ B/A-ratio = 1.1198253830
+ C/A-ratio = 1.1551350250
+
+ Lattice vectors:
+
+ A1 = ( 0.0000000000, 0.0000000000, -3.1767810000)
+ A2 = ( 0.0000000000, -3.5574400000, 0.0000000000)
+ A3 = ( -3.6696110000, 0.0000000000, 0.0000000000)
+
+
+Analysis of symmetry for initial positions (statically):
+=====================================================================
+ Subroutine PRICEL returns:
+ Original cell was already a primitive cell.
+
+
+ Routine SETGRP: Setting up the symmetry group for a
+ simple orthorhombic supercell.
+
+
+ Subroutine GETGRP returns: Found 8 space group operations
+ (whereof 8 operations were pure point group operations)
+ out of a pool of 8 trial point group operations.
+
+
+The static configuration has the point symmetry D_2h.
+
+
+Analysis of symmetry for dynamics (positions and initial velocities):
+=====================================================================
+ Subroutine PRICEL returns:
+ Original cell was already a primitive cell.
+
+
+ Routine SETGRP: Setting up the symmetry group for a
+ simple orthorhombic supercell.
+
+
+ Subroutine GETGRP returns: Found 8 space group operations
+ (whereof 8 operations were pure point group operations)
+ out of a pool of 8 trial point group operations.
+
+
+The dynamic configuration has the point symmetry D_2h.
+
+
+ Subroutine INISYM returns: Found 8 space group operations
+ (whereof 8 operations are pure point group operations),
+ and found 1 'primitive' translations
+
+
+
+ KPOINTS: K-Points
+
+Automatic generation of k-mesh.
+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
+ 2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ 3 1.000000 179.999999 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ 4 -1.000000 179.999999 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
+ 5 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
+ 6 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
+ 7 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
+ 8 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
+
+ Subroutine IBZKPT returns following result:
+ ===========================================
+
+ Found 512 irreducible k-points:
+
+ Following reciprocal coordinates:
+ Coordinates Weight
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+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ Dimension of arrays:
+ k-points NKPTS = 512 k-points in BZ NKDIM = 512 number of bands NBANDS= 18
+ number of dos NEDOS = 301 number of ions NIONS = 4
+ non local maximal LDIM = 8 non local SUM 2l+1 LMDIM = 26
+ total plane-waves NPLWV = 11520
+ max r-space proj IRMAX = 1 max aug-charges IRDMAX= 9112
+ dimension x,y,z NGX = 24 NGY = 24 NGZ = 20
+ dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 40
+ support grid NGXF= 48 NGYF= 48 NGZF= 40
+ ions per type = 1 3
+ NGX,Y,Z is equivalent to a cutoff of 10.87, 11.22, 10.47 a.u.
+ NGXF,Y,Z is equivalent to a cutoff of 21.75, 22.43, 20.93 a.u.
+
+ SYSTEM = unknown system
+ POSCAR = WBe3 L1_2
+
+ 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 = 600.0 eV 44.10 Ry 6.64 a.u. 7.33 7.11 6.34*2*pi/ulx,y,z
+ ENINI = 600.0 initial cutoff
+ ENAUG = 1293.4 eV augmentation charge cutoff
+ NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
+ EDIFF = 0.1E-05 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-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 = 10 prediction: 0-non 1-charg 2-wave 3-comb
+ ISYM = 2 0-nonsym 1-usesym 2-fastsym
+ LCORR = T Harris-Foulkes like correction to forces
+
+ POTIM = 0.5000 time-step for ionic-motion
+ TEIN = 0.0 initial temperature
+ TEBEG = 3500.0; TEEND =3500.0 temperature during run
+ SMASS = -3.00 Nose mass-parameter (am)
+ estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.308E-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 = 183.85 9.01
+ Ionic Valenz
+ ZVAL = 14.00 4.00
+ Atomic Wigner-Seitz radii
+ RWIGS = -1.00 -1.00
+ virtual crystal weights
+ VCA = 1.00 1.00
+ NELECT = 26.0000 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 = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
+
+ Electronic relaxation 2 (details)
+ IALGO = 48 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 = 0.14E-07 absolut break condition
+ DEPER = 0.30 relativ break condition
+
+ TIME = 0.40 timestep for ELM
+
+ volume/ion in A,a.u. = 10.37 69.97
+ Fermi-wavevector in a.u.,A,eV,Ry = 1.401149 2.647788 26.711209 1.963218
+ Thomas-Fermi vector in A = 2.524039
+
+ Write flags
+ LWAVE = T write WAVECAR
+ LDOWNSAMPLE = F k-point downsampling of WAVECAR
+ LCHARG = T 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
+ 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 5
+ 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 = 0.10
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ energy-cutoff : 600.00
+ volume of cell : 41.47
+ direct lattice vectors reciprocal lattice vectors
+ 3.669611000 0.000000000 0.000000000 0.272508448 0.000000000 0.000000000
+ 0.000000000 3.557440000 0.000000000 0.000000000 0.281101016 0.000000000
+ 0.000000000 0.000000000 3.176781000 0.000000000 0.000000000 0.314784053
+
+ length of vectors
+ 3.669611000 3.557440000 3.176781000 0.272508448 0.281101016 0.314784053
+
+
+
+ k-points in units of 2pi/SCALE and weight: K-Points
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+
+ position of ions in fractional coordinates (direct lattice)
+ 0.00000000 0.00000000 0.00000000
+ 0.00000000 0.50000000 0.50000000
+ 0.50000000 0.00000000 0.50000000
+ 0.50000000 0.50000000 0.00000000
+
+ position of ions in cartesian coordinates (Angst):
+ 0.00000000 0.00000000 0.00000000
+ 0.00000000 1.77872000 1.58839050
+ 1.83480550 0.00000000 1.58839050
+ 1.83480550 1.77872000 0.00000000
+
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1389
+ k-point 2 : 0.0667 0.0000 0.0000 plane waves: 1395
+ k-point 3 : 0.1333 0.0000 0.0000 plane waves: 1401
+ k-point 4 : 0.2000 0.0000 0.0000 plane waves: 1393
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+ k-point 8 : 0.4667 0.0000 0.0000 plane waves: 1392
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+ k-point 54 : 0.3333 0.4000 0.0000 plane waves: 1377
+ k-point 55 : 0.4000 0.4000 0.0000 plane waves: 1379
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+ k-point ** : 0.1333 0.4000 0.4000 plane waves: 1382
+ k-point ** : 0.2000 0.4000 0.4000 plane waves: 1381
+ k-point ** : 0.2667 0.4000 0.4000 plane waves: 1384
+ k-point ** : 0.3333 0.4000 0.4000 plane waves: 1387
+ k-point ** : 0.4000 0.4000 0.4000 plane waves: 1387
+ k-point ** : 0.4667 0.4000 0.4000 plane waves: 1393
+ k-point ** : 0.0000 0.4667 0.4000 plane waves: 1391
+ k-point ** : 0.0667 0.4667 0.4000 plane waves: 1384
+ k-point ** : 0.1333 0.4667 0.4000 plane waves: 1382
+ k-point ** : 0.2000 0.4667 0.4000 plane waves: 1388
+ k-point ** : 0.2667 0.4667 0.4000 plane waves: 1388
+ k-point ** : 0.3333 0.4667 0.4000 plane waves: 1382
+ k-point ** : 0.4000 0.4667 0.4000 plane waves: 1388
+ k-point ** : 0.4667 0.4667 0.4000 plane waves: 1390
+ k-point ** : 0.0000 0.0000 0.4667 plane waves: 1394
+ k-point ** : 0.0667 0.0000 0.4667 plane waves: 1378
+ k-point ** : 0.1333 0.0000 0.4667 plane waves: 1374
+ k-point ** : 0.2000 0.0000 0.4667 plane waves: 1371
+ k-point ** : 0.2667 0.0000 0.4667 plane waves: 1369
+ k-point ** : 0.3333 0.0000 0.4667 plane waves: 1371
+ k-point ** : 0.4000 0.0000 0.4667 plane waves: 1373
+ k-point ** : 0.4667 0.0000 0.4667 plane waves: 1372
+ k-point ** : 0.0000 0.0667 0.4667 plane waves: 1381
+ k-point ** : 0.0667 0.0667 0.4667 plane waves: 1381
+ k-point ** : 0.1333 0.0667 0.4667 plane waves: 1371
+ k-point ** : 0.2000 0.0667 0.4667 plane waves: 1375
+ k-point ** : 0.2667 0.0667 0.4667 plane waves: 1371
+ k-point ** : 0.3333 0.0667 0.4667 plane waves: 1372
+ k-point ** : 0.4000 0.0667 0.4667 plane waves: 1373
+ k-point ** : 0.4667 0.0667 0.4667 plane waves: 1368
+ k-point ** : 0.0000 0.1333 0.4667 plane waves: 1392
+ k-point ** : 0.0667 0.1333 0.4667 plane waves: 1383
+ k-point ** : 0.1333 0.1333 0.4667 plane waves: 1374
+ k-point ** : 0.2000 0.1333 0.4667 plane waves: 1376
+ k-point ** : 0.2667 0.1333 0.4667 plane waves: 1375
+ k-point ** : 0.3333 0.1333 0.4667 plane waves: 1378
+ k-point ** : 0.4000 0.1333 0.4667 plane waves: 1378
+ k-point ** : 0.4667 0.1333 0.4667 plane waves: 1377
+ k-point ** : 0.0000 0.2000 0.4667 plane waves: 1398
+ k-point ** : 0.0667 0.2000 0.4667 plane waves: 1394
+ k-point ** : 0.1333 0.2000 0.4667 plane waves: 1384
+ k-point ** : 0.2000 0.2000 0.4667 plane waves: 1376
+ k-point ** : 0.2667 0.2000 0.4667 plane waves: 1377
+ k-point ** : 0.3333 0.2000 0.4667 plane waves: 1380
+ k-point ** : 0.4000 0.2000 0.4667 plane waves: 1380
+ k-point ** : 0.4667 0.2000 0.4667 plane waves: 1381
+ k-point ** : 0.0000 0.2667 0.4667 plane waves: 1386
+ k-point ** : 0.0667 0.2667 0.4667 plane waves: 1391
+ k-point ** : 0.1333 0.2667 0.4667 plane waves: 1383
+ k-point ** : 0.2000 0.2667 0.4667 plane waves: 1385
+ k-point ** : 0.2667 0.2667 0.4667 plane waves: 1382
+ k-point ** : 0.3333 0.2667 0.4667 plane waves: 1381
+ k-point ** : 0.4000 0.2667 0.4667 plane waves: 1387
+ k-point ** : 0.4667 0.2667 0.4667 plane waves: 1390
+ k-point ** : 0.0000 0.3333 0.4667 plane waves: 1386
+ k-point ** : 0.0667 0.3333 0.4667 plane waves: 1382
+ k-point ** : 0.1333 0.3333 0.4667 plane waves: 1378
+ k-point ** : 0.2000 0.3333 0.4667 plane waves: 1385
+ k-point ** : 0.2667 0.3333 0.4667 plane waves: 1386
+ k-point ** : 0.3333 0.3333 0.4667 plane waves: 1386
+ k-point ** : 0.4000 0.3333 0.4667 plane waves: 1389
+ k-point ** : 0.4667 0.3333 0.4667 plane waves: 1392
+ k-point ** : 0.0000 0.4000 0.4667 plane waves: 1387
+ k-point ** : 0.0667 0.4000 0.4667 plane waves: 1390
+ k-point ** : 0.1333 0.4000 0.4667 plane waves: 1383
+ k-point ** : 0.2000 0.4000 0.4667 plane waves: 1378
+ k-point ** : 0.2667 0.4000 0.4667 plane waves: 1382
+ k-point ** : 0.3333 0.4000 0.4667 plane waves: 1385
+ k-point ** : 0.4000 0.4000 0.4667 plane waves: 1389
+ k-point ** : 0.4667 0.4000 0.4667 plane waves: 1393
+ k-point ** : 0.0000 0.4667 0.4667 plane waves: 1380
+ k-point ** : 0.0667 0.4667 0.4667 plane waves: 1390
+ k-point ** : 0.1333 0.4667 0.4667 plane waves: 1386
+ k-point ** : 0.2000 0.4667 0.4667 plane waves: 1386
+ k-point ** : 0.2667 0.4667 0.4667 plane waves: 1381
+ k-point ** : 0.3333 0.4667 0.4667 plane waves: 1383
+ k-point ** : 0.4000 0.4667 0.4667 plane waves: 1388
+ k-point ** : 0.4667 0.4667 0.4667 plane waves: 1390
+
+ maximum and minimum number of plane-waves per node : 1401 1362
+
+ maximum number of plane-waves: 1401
+ maximum index in each direction:
+ IXMAX= 7 IYMAX= 7 IZMAX= 6
+ IXMIN= -7 IYMIN= -7 IZMIN= -6
+
+
+ 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 355020. kBytes
+=======================================================================
+
+ base : 30000. kBytes
+ nonl-proj : 299130. kBytes
+ fftplans : 441. kBytes
+ grid : 1138. kBytes
+ one-center: 129. kBytes
+ wavefun : 24182. kBytes
+
+ INWAV: cpu time 0.0001: real time 0.0007
+ Broyden mixing: mesh for mixing (old mesh)
+ NGX = 15 NGY = 15 NGZ = 13
+ (NGX = 48 NGY = 48 NGZ = 40)
+ gives a total of 2925 points
+
+ initial charge density was supplied:
+ charge density of overlapping atoms calculated
+ number of electron 26.0000000 magnetization
+ keeping initial charge density in first step
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ Maximum index for augmentation-charges 1294 (set IRDMAX)
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+ First call to EWALD: gamma= 0.512
+ Maximum number of real-space cells 3x 3x 3
+ Maximum number of reciprocal cells 3x 3x 3
+
+ FEWALD: cpu time 0.0014: real time 0.0014
+
+
+--------------------------------------- Iteration 1( 1) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0000: real time 0.0186
+ SETDIJ: cpu time 0.0023: real time 0.0038
+ EDDIAG: cpu time 0.8664: real time 0.8695
+ RMM-DIIS: cpu time 0.9891: real time 0.9915
+ ORTHCH: cpu time 0.0915: real time 0.0917
+ DOS: cpu time 0.0040: real time 0.0040
+ --------------------------------------------
+ LOOP: cpu time 1.9534: real time 1.9792
+
+ eigenvalue-minimisations : 9216
+ total energy-change (2. order) :-0.5752413E+03 (-0.2415436E+04)
+ number of electron 26.0000000 magnetization
+ augmentation part 26.0000000 magnetization
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -527.41646070
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 35.33916255
+ PAW double counting = 1941.62980019 -1939.43826086
+ entropy T*S EENTRO = -0.00530052
+ eigenvalues EBANDS = -1293.52360327
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -575.24128006 eV
+
+ energy without entropy = -575.23597954 energy(sigma->0) = -575.23862980
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 2) ---------------------------------------
+
+
+ EDDIAG: cpu time 0.8612: real time 0.9058
+ RMM-DIIS: cpu time 1.0247: real time 1.0272
+ ORTHCH: cpu time 0.0935: real time 0.0937
+ DOS: cpu time 0.0037: real time 0.0037
+ --------------------------------------------
+ LOOP: cpu time 1.9831: real time 2.0305
+
+ eigenvalue-minimisations : 9216
+ total energy-change (2. order) : 0.6776269E+03 (-0.4029736E+03)
+ number of electron 26.0000000 magnetization
+ augmentation part 26.0000000 magnetization
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -527.41646070
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 35.33916255
+ PAW double counting = 1941.62980019 -1939.43826086
+ entropy T*S EENTRO = -0.00481541
+ eigenvalues EBANDS = -615.89714414
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = 102.38566418 eV
+
+ energy without entropy = 102.39047960 energy(sigma->0) = 102.38807189
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 3) ---------------------------------------
+
+
+ EDDIAG: cpu time 0.8578: real time 0.8850
+ RMM-DIIS: cpu time 0.9854: real time 0.9876
+ ORTHCH: cpu time 0.0927: real time 0.0950
+ DOS: cpu time 0.0039: real time 0.0038
+ --------------------------------------------
+ LOOP: cpu time 1.9398: real time 1.9715
+
+ eigenvalue-minimisations : 9216
+ total energy-change (2. order) :-0.1313635E+03 (-0.1511722E+03)
+ number of electron 26.0000000 magnetization
+ augmentation part 26.0000000 magnetization
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -527.41646070
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 35.33916255
+ PAW double counting = 1941.62980019 -1939.43826086
+ entropy T*S EENTRO = -0.00684255
+ eigenvalues EBANDS = -747.25860832
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -28.97782713 eV
+
+ energy without entropy = -28.97098459 energy(sigma->0) = -28.97440586
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 4) ---------------------------------------
+
+
+ EDDIAG: cpu time 0.8663: real time 0.8792
+ RMM-DIIS: cpu time 2.9235: real time 2.9296
+ ORTHCH: cpu time 0.0974: real time 0.0994
+ DOS: cpu time 0.0037: real time 0.0037
+ --------------------------------------------
+ LOOP: cpu time 3.8909: real time 3.9119
+
+ eigenvalue-minimisations : 29178
+ total energy-change (2. order) :-0.2071636E+02 (-0.8645846E+02)
+ number of electron 26.0000000 magnetization
+ augmentation part 26.0000000 magnetization
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -527.41646070
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 35.33916255
+ PAW double counting = 1941.62980019 -1939.43826086
+ entropy T*S EENTRO = -0.00577549
+ eigenvalues EBANDS = -767.97603184
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -49.69418359 eV
+
+ energy without entropy = -49.68840810 energy(sigma->0) = -49.69129585
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 5) ---------------------------------------
+
+
+ EDDIAG: cpu time 0.8588: real time 0.8713
+ RMM-DIIS: cpu time 3.2869: real time 3.2931
+ ORTHCH: cpu time 0.0916: real time 0.0917
+ DOS: cpu time 0.0037: real time 0.0037
+ CHARGE: cpu time 0.2189: real time 0.2195
+ MIXING: cpu time 0.0004: real time 0.0004
+ --------------------------------------------
+ LOOP: cpu time 4.4603: real time 4.4798
+
+ eigenvalue-minimisations : 32343
+ total energy-change (2. order) :-0.2221706E+01 (-0.1791219E+02)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7185645 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.99154E+01 rms(broyden)= 0.99154E+01
+ rms(prec ) = 0.10501E+02
+ weight for this iteration 100.00
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -527.41646070
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 35.33916255
+ PAW double counting = 1941.62980019 -1939.43826086
+ entropy T*S EENTRO = -0.00286525
+ eigenvalues EBANDS = -770.20064788
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -51.91588940 eV
+
+ energy without entropy = -51.91302415 energy(sigma->0) = -51.91445678
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 6) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0063: real time 0.0063
+ SETDIJ: cpu time 0.0030: real time 0.0030
+ EDDIAG: cpu time 0.8572: real time 0.8594
+ RMM-DIIS: cpu time 3.1432: real time 3.1501
+ ORTHCH: cpu time 0.0945: real time 0.0962
+ DOS: cpu time 0.0037: real time 0.0037
+ CHARGE: cpu time 0.2174: real time 0.2178
+ MIXING: cpu time 0.0010: real time 0.0005
+ --------------------------------------------
+ LOOP: cpu time 4.3263: real time 4.3370
+
+ eigenvalue-minimisations : 32157
+ total energy-change (2. order) : 0.3557072E+01 (-0.5126209E+01)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7344693 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.63965E+01 rms(broyden)= 0.63965E+01
+ rms(prec ) = 0.64289E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 2.3193
+ 2.3193
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -478.34595767
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.69314398
+ PAW double counting = 2583.11263522 -2584.59837190
+ entropy T*S EENTRO = -0.00315334
+ eigenvalues EBANDS = -810.39049628
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.35881744 eV
+
+ energy without entropy = -48.35566410 energy(sigma->0) = -48.35724077
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 7) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0086: real time 0.0151
+ SETDIJ: cpu time 0.0028: real time 0.0028
+ EDDIAG: cpu time 0.8614: real time 0.8634
+ RMM-DIIS: cpu time 3.0067: real time 3.0125
+ ORTHCH: cpu time 0.0904: real time 0.0906
+ DOS: cpu time 0.0038: real time 0.0038
+ CHARGE: cpu time 0.2174: real time 0.2189
+ MIXING: cpu time 0.0004: real time 0.0004
+ --------------------------------------------
+ LOOP: cpu time 4.1915: real time 4.2075
+
+ eigenvalue-minimisations : 31891
+ total energy-change (2. order) :-0.1869340E+00 (-0.1169757E+01)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7769450 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.10740E+01 rms(broyden)= 0.10740E+01
+ rms(prec ) = 0.13069E+01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.5887
+ 1.0277 2.1498
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -468.77317788
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.19468253
+ PAW double counting = 3317.64592811 -3318.50891194
+ entropy T*S EENTRO = -0.00279364
+ eigenvalues EBANDS = -820.27486120
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.54575148 eV
+
+ energy without entropy = -48.54295784 energy(sigma->0) = -48.54435466
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 8) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0061: real time 0.0062
+ SETDIJ: cpu time 0.0027: real time 0.0027
+ EDDIAG: cpu time 0.8569: real time 0.8592
+ RMM-DIIS: cpu time 3.1012: real time 3.1079
+ ORTHCH: cpu time 0.0908: real time 0.0928
+ DOS: cpu time 0.0038: real time 0.0038
+ CHARGE: cpu time 0.2182: real time 0.2185
+ MIXING: cpu time 0.0005: real time 0.0005
+ --------------------------------------------
+ LOOP: cpu time 4.2803: real time 4.2918
+
+ eigenvalue-minimisations : 29478
+ total energy-change (2. order) : 0.4696527E+00 (-0.1641795E+00)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7495559 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.94387E+00 rms(broyden)= 0.94387E+00
+ rms(prec ) = 0.94566E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.7834
+ 1.5400 1.9052 1.9052
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -481.10425992
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.50004761
+ PAW double counting = 3311.78596750 -3311.19575724
+ entropy T*S EENTRO = -0.00267424
+ eigenvalues EBANDS = -809.23280508
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.07609882 eV
+
+ energy without entropy = -48.07342458 energy(sigma->0) = -48.07476170
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 9) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0065: real time 0.0165
+ SETDIJ: cpu time 0.0029: real time 0.0029
+ EDDIAG: cpu time 0.8609: real time 0.8633
+ RMM-DIIS: cpu time 2.9123: real time 2.9192
+ ORTHCH: cpu time 0.0968: real time 0.0971
+ DOS: cpu time 0.0038: real time 0.0038
+ CHARGE: cpu time 0.2174: real time 0.2179
+ MIXING: cpu time 0.0005: real time 0.0005
+ --------------------------------------------
+ LOOP: cpu time 4.1010: real time 4.1212
+
+ eigenvalue-minimisations : 31189
+ total energy-change (2. order) :-0.4703762E-01 (-0.5300665E-01)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7619850 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.37364E+00 rms(broyden)= 0.37364E+00
+ rms(prec ) = 0.50262E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.8041
+ 2.5350 2.5350 1.0732 1.0732
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -476.54735144
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.37995814
+ PAW double counting = 3192.69887022 -3192.42542193
+ entropy T*S EENTRO = -0.00286656
+ eigenvalues EBANDS = -813.39970742
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.12313644 eV
+
+ energy without entropy = -48.12026988 energy(sigma->0) = -48.12170316
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 10) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0062: real time 0.0062
+ SETDIJ: cpu time 0.0027: real time 0.0027
+ EDDIAG: cpu time 0.8582: real time 0.8613
+ RMM-DIIS: cpu time 3.1267: real time 3.1349
+ ORTHCH: cpu time 0.0904: real time 0.0905
+ DOS: cpu time 0.0037: real time 0.0037
+ CHARGE: cpu time 0.2194: real time 0.2197
+ MIXING: cpu time 0.0020: real time 0.0015
+ --------------------------------------------
+ LOOP: cpu time 4.3092: real time 4.3205
+
+ eigenvalue-minimisations : 29390
+ total energy-change (2. order) : 0.2966125E-01 (-0.4742700E-01)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7423041 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.31849E+00 rms(broyden)= 0.31849E+00
+ rms(prec ) = 0.35866E+00
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.5899
+ 2.6842 1.6840 1.6840 1.0048 0.8926
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -482.81360439
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.53890578
+ PAW double counting = 3121.35646553 -3120.29858400
+ entropy T*S EENTRO = -0.00297373
+ eigenvalues EBANDS = -808.04706694
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.09347519 eV
+
+ energy without entropy = -48.09050147 energy(sigma->0) = -48.09198833
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 11) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0050: real time 0.0156
+ SETDIJ: cpu time 0.0028: real time 0.0028
+ EDDIAG: cpu time 0.8582: real time 0.8607
+WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 2
+ RMM-DIIS: cpu time 3.6274: real time 3.6355
+ ORTHCH: cpu time 0.0911: real time 0.0912
+ DOS: cpu time 0.0038: real time 0.0038
+ CHARGE: cpu time 0.2177: real time 0.2182
+ MIXING: cpu time 0.0005: real time 0.0005
+ --------------------------------------------
+ LOOP: cpu time 4.8065: real time 4.8283
+
+ eigenvalue-minimisations : 29737
+ total energy-change (2. order) : 0.2156037E-01 (-0.5977483E-02)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7466636 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.53781E-01 rms(broyden)= 0.53781E-01
+ rms(prec ) = 0.62072E-01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.3891
+ 2.6733 1.7034 1.7034 1.0132 0.8845 0.3572
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -480.78216452
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.47821903
+ PAW double counting = 3189.30069522 -3188.42317580
+ entropy T*S EENTRO = -0.00299710
+ eigenvalues EBANDS = -809.81587419
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.07191482 eV
+
+ energy without entropy = -48.06891772 energy(sigma->0) = -48.07041627
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 12) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0062: real time 0.0062
+ SETDIJ: cpu time 0.0028: real time 0.0028
+ EDDIAG: cpu time 0.8529: real time 0.8567
+WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 2
+ RMM-DIIS: cpu time 3.4862: real time 3.4923
+ ORTHCH: cpu time 0.0915: real time 0.0917
+ DOS: cpu time 0.0037: real time 0.0037
+ CHARGE: cpu time 0.2184: real time 0.2187
+ MIXING: cpu time 0.0006: real time 0.0006
+ --------------------------------------------
+ LOOP: cpu time 4.6622: real time 4.6726
+
+ eigenvalue-minimisations : 30551
+ total energy-change (2. order) : 0.8869093E-03 (-0.8814040E-03)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7475456 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.17327E-01 rms(broyden)= 0.17326E-01
+ rms(prec ) = 0.19640E-01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.3147
+ 2.6706 1.6701 1.6701 1.0021 0.9039 0.6430 0.6430
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -480.57803071
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.47228286
+ PAW double counting = 3197.70507194 -3196.84324057
+ entropy T*S EENTRO = -0.00301416
+ eigenvalues EBANDS = -809.99747983
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.07102791 eV
+
+ energy without entropy = -48.06801376 energy(sigma->0) = -48.06952083
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 13) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0063: real time 0.0063
+ SETDIJ: cpu time 0.0028: real time 0.0028
+ EDDIAG: cpu time 0.8539: real time 0.8558
+ RMM-DIIS: cpu time 3.3017: real time 3.3099
+ ORTHCH: cpu time 0.0903: real time 0.0905
+ DOS: cpu time 0.0037: real time 0.0037
+ CHARGE: cpu time 0.2175: real time 0.2177
+ MIXING: cpu time 0.0006: real time 0.0005
+ --------------------------------------------
+ LOOP: cpu time 4.4767: real time 4.4872
+
+ eigenvalue-minimisations : 27907
+ total energy-change (2. order) :-0.1094469E-03 (-0.1819417E-03)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7473309 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.41060E-01 rms(broyden)= 0.41060E-01
+ rms(prec ) = 0.43597E-01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.5889
+ 2.6762 2.6235 1.8063 1.8063 1.0829 1.0829 0.8167 0.8167
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -480.71544123
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.47703876
+ PAW double counting = 3194.30045733 -3193.42429176
+ entropy T*S EENTRO = -0.00304443
+ eigenvalues EBANDS = -809.87923859
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.07113736 eV
+
+ energy without entropy = -48.06809293 energy(sigma->0) = -48.06961515
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 14) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0064: real time 0.0152
+ SETDIJ: cpu time 0.0027: real time 0.0027
+ EDDIAG: cpu time 0.8625: real time 0.8642
+ RMM-DIIS: cpu time 3.4730: real time 3.4807
+ ORTHCH: cpu time 0.0958: real time 0.0960
+ DOS: cpu time 0.0033: real time 0.0033
+ CHARGE: cpu time 0.2181: real time 0.2185
+ MIXING: cpu time 0.0006: real time 0.0006
+ --------------------------------------------
+ LOOP: cpu time 4.6625: real time 4.6814
+
+ eigenvalue-minimisations : 28867
+ total energy-change (2. order) :-0.4802788E-04 (-0.5334102E-04)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7471770 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.11318E-01 rms(broyden)= 0.11318E-01
+ rms(prec ) = 0.20045E-01
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.4879
+ 2.6297 2.6297 1.6936 1.3132 1.1879 1.1879 0.9918 0.8785 0.8785
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -480.78948024
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.47969724
+ PAW double counting = 3200.45165620 -3199.56117304
+ entropy T*S EENTRO = -0.00304439
+ eigenvalues EBANDS = -809.82222371
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.07118539 eV
+
+ energy without entropy = -48.06814100 energy(sigma->0) = -48.06966319
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 15) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0062: real time 0.0062
+ SETDIJ: cpu time 0.0028: real time 0.0028
+ EDDIAG: cpu time 0.8568: real time 0.8614
+ RMM-DIIS: cpu time 3.2087: real time 3.2162
+ ORTHCH: cpu time 0.0943: real time 0.0959
+ DOS: cpu time 0.0037: real time 0.0037
+ CHARGE: cpu time 0.2176: real time 0.2180
+ MIXING: cpu time 0.0006: real time 0.0006
+ --------------------------------------------
+ LOOP: cpu time 4.3907: real time 4.4048
+
+ eigenvalue-minimisations : 27375
+ total energy-change (2. order) : 0.7992486E-04 (-0.8025044E-04)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7478758 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.46851E-02 rms(broyden)= 0.46851E-02
+ rms(prec ) = 0.51870E-02
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.3579
+ 2.7839 2.5249 1.4729 1.4729 1.1537 1.1537 0.9594 0.9133 0.9133 0.2310
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -480.57031732
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.47337481
+ PAW double counting = 3205.37333857 -3204.50053139
+ entropy T*S EENTRO = -0.00305052
+ eigenvalues EBANDS = -810.01730217
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.07110546 eV
+
+ energy without entropy = -48.06805494 energy(sigma->0) = -48.06958020
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 16) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0062: real time 0.0169
+ SETDIJ: cpu time 0.0029: real time 0.0029
+ EDDIAG: cpu time 0.8529: real time 0.8553
+ RMM-DIIS: cpu time 2.8952: real time 2.9013
+ ORTHCH: cpu time 0.0905: real time 0.0907
+ DOS: cpu time 0.0037: real time 0.0037
+ CHARGE: cpu time 0.2153: real time 0.2156
+ MIXING: cpu time 0.0008: real time 0.0008
+ --------------------------------------------
+ LOOP: cpu time 4.0684: real time 4.0872
+
+ eigenvalue-minimisations : 26944
+ total energy-change (2. order) : 0.6773008E-05 (-0.9673818E-05)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7479216 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.39083E-02 rms(broyden)= 0.39083E-02
+ rms(prec ) = 0.48812E-02
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.3253
+ 2.8948 2.4553 1.5944 1.2157 1.2157 1.0656 1.0656 0.9218 0.9218 0.6138
+ 0.6138
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -480.57208370
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.47337122
+ PAW double counting = 3205.24324251 -3204.37022275
+ entropy T*S EENTRO = -0.00304889
+ eigenvalues EBANDS = -810.01573963
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.07109869 eV
+
+ energy without entropy = -48.06804980 energy(sigma->0) = -48.06957425
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 17) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0061: real time 0.0061
+ SETDIJ: cpu time 0.0027: real time 0.0027
+ EDDIAG: cpu time 0.8539: real time 0.8561
+ RMM-DIIS: cpu time 2.4896: real time 2.4948
+ ORTHCH: cpu time 0.0919: real time 0.0936
+ DOS: cpu time 0.0037: real time 0.0037
+ CHARGE: cpu time 0.2152: real time 0.2157
+ MIXING: cpu time 0.0007: real time 0.0007
+ --------------------------------------------
+ LOOP: cpu time 3.6630: real time 3.6735
+
+ eigenvalue-minimisations : 21111
+ total energy-change (2. order) :-0.1378648E-06 (-0.3109433E-05)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7479123 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.28181E-02 rms(broyden)= 0.28181E-02
+ rms(prec ) = 0.39149E-02
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.4710
+ 2.9079 2.2924 2.2924 1.6621 1.6621 1.2410 1.2410 0.9431 0.9431 0.9557
+ 0.9062 0.6049
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -480.57833821
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.47347056
+ PAW double counting = 3205.16062297 -3204.28612410
+ entropy T*S EENTRO = -0.00305011
+ eigenvalues EBANDS = -810.01106249
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.07109883 eV
+
+ energy without entropy = -48.06804872 energy(sigma->0) = -48.06957377
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 18) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0113: real time 0.0161
+ SETDIJ: cpu time 0.0028: real time 0.0028
+ EDDIAG: cpu time 0.8562: real time 0.8582
+ RMM-DIIS: cpu time 3.0636: real time 3.0697
+ ORTHCH: cpu time 0.0905: real time 0.0907
+ DOS: cpu time 0.0036: real time 0.0037
+ CHARGE: cpu time 0.2153: real time 0.2157
+ MIXING: cpu time 0.0008: real time 0.0008
+ --------------------------------------------
+ LOOP: cpu time 4.2441: real time 4.2575
+
+ eigenvalue-minimisations : 25981
+ total energy-change (2. order) : 0.2551284E-05 (-0.2256845E-05)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7478071 magnetization
+
+ Broyden mixing:
+ rms(total) = 0.71135E-03 rms(broyden)= 0.71134E-03
+ rms(prec ) = 0.91622E-03
+ weight for this iteration 100.00
+
+ eigenvalues of (default mixing * dielectric matrix)
+ average eigenvalue GAMMA= 1.4171
+ 2.6811 2.5386 1.7609 1.7609 1.7689 1.4591 1.4591 0.8833 0.8833 1.0096
+ 0.8463 0.6854 0.6854
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -480.61644072
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.47429532
+ PAW double counting = 3204.55531159 -3203.67482965
+ entropy T*S EENTRO = -0.00304973
+ eigenvalues EBANDS = -809.97976563
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.07109628 eV
+
+ energy without entropy = -48.06804655 energy(sigma->0) = -48.06957141
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+--------------------------------------- Iteration 1( 19) ---------------------------------------
+
+
+ POTLOK: cpu time 0.0061: real time 0.0061
+ SETDIJ: cpu time 0.0028: real time 0.0028
+ EDDIAG: cpu time 0.8529: real time 0.8552
+ RMM-DIIS: cpu time 2.5286: real time 2.5345
+ ORTHCH: cpu time 0.0907: real time 0.0909
+ DOS: cpu time 0.0037: real time 0.0037
+ --------------------------------------------
+ LOOP: cpu time 3.4848: real time 3.4932
+
+ eigenvalue-minimisations : 18928
+ total energy-change (2. order) : 0.3110167E-06 (-0.2199411E-06)
+ number of electron 26.0000010 magnetization
+ augmentation part 1.7478071 magnetization
+
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 131.43308500
+ Ewald energy TEWEN = -1959.85115532
+ -Hartree energ DENC = -480.61520692
+ -exchange EXHF = 0.00000000
+ -V(xc)+E(xc) XCENC = 33.47431066
+ PAW double counting = 3204.45646866 -3203.57677692
+ entropy T*S EENTRO = -0.00304986
+ eigenvalues EBANDS = -809.98022412
+ atomic energy EATOM = 3036.59145287
+ Solvation Ediel_sol = 0.00000000
+ ---------------------------------------------------
+ free energy TOTEN = -48.07109596 eV
+
+ energy without entropy = -48.06804610 energy(sigma->0) = -48.06957103
+
+
+--------------------------------------------------------------------------------------------------------
+
+
+
+
+ average (electrostatic) potential at core
+ the test charge radii are 0.9757 0.6353
+ (the norm of the test charge is 1.0000)
+ 1 -88.4748 2 -52.0480 3 -52.1785 4 -52.6183
+
+
+
+ E-fermi : 7.8828 XC(G=0): -12.0496 alpha+bet :-19.6080
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+
+ k-point 1 : 0.0000 0.0000 0.0000
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+ k-point 2 : 0.0667 0.0000 0.0000
+ band No. band energies occupation
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+ k-point 4 : 0.2000 0.0000 0.0000
+ band No. band energies occupation
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+ k-point 5 : 0.2667 0.0000 0.0000
+ band No. band energies occupation
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+ k-point 6 : 0.3333 0.0000 0.0000
+ band No. band energies occupation
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+ k-point 7 : 0.4000 0.0000 0.0000
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+ k-point 9 : 0.0000 0.0667 0.0000
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+ k-point 10 : 0.0667 0.0667 0.0000
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+ k-point 11 : 0.1333 0.0667 0.0000
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diff --git a/examples/COUPLE/lammps_vasp/README b/examples/COUPLE/lammps_vasp/README
index 3d83ff7dc1..ab347be568 100644
--- a/examples/COUPLE/lammps_vasp/README
+++ b/examples/COUPLE/lammps_vasp/README
@@ -5,7 +5,7 @@ See the MESSAGE package (doc/Section_messages.html#MESSAGE) and
Section_howto.html#howto10 for more details on how client/server
coupling works in LAMMPS.
-In this dir, the vasp_warp.py is a wrapper on the VASP quantum DFT
+In this dir, the vasp_wrap.py is a wrapper on the VASP quantum DFT
code so it can work as a "server" code which LAMMPS drives as a
"client" code to perform ab initio MD. LAMMPS performs the MD
timestepping, sends VASP a current set of coordinates each timestep,
@@ -34,6 +34,40 @@ You can leave off the -z if you do not have ZMQ on your system.
----------------
+Prepare to use VASP and the vasp_wrapper.py script
+
+You can run the vasp_wrap.py script as-is to test that the
+coupling between it and LAMMPS is functional. But the as-is
+version will not attempt to run VASP.
+
+To do this, you must edit the 1st vaspcmd line at the top of
+vasp_wrapper.py to be the launch command needed to run VASP on your
+system. It can be a command to run VASP in serial or in parallel,
+e.g. an mpirun command. Then comment out the 2nd vaspcmd line
+immediately following it.
+
+Insure you have the necessary VASP input files in this
+directory, suitable for the VASP calculation you want to perform:
+
+INCAR
+KPOINTS
+POSCAR_template
+POTCAR
+
+Examples of all but the POTCAR file are provided. As explained below,
+POSCAR_W is an input file for a 2-atom unit cell of tungsten and can
+be used to test the LAMMPS/VASP coupling. The POTCAR file is a
+proprietary VASP file, so use one from your VASP installation.
+
+Note that the POSCAR_template file should be matched to the LAMMPS
+input script (# of atoms and atom types, box size, etc). The provided
+POSCAR_W matches in.client.W.
+
+NOTE: explain how vasp_wrapper.py finds the cslib.py wrapper on the
+CSlib to import.
+
+----------------
+
To run in client/server mode:
Both the client (LAMMPS) and server (vasp_wrap.py) must use the same
@@ -76,15 +110,3 @@ ZMQ mode of messaging:
% mpirun -np 2 lmp_mpi -v mode zmq < in.client.W
% python vasp_wrap.py zmq POSCAR_W
-
---------------
-
-The provided data.W file (for LAMMPS) and POSCAR_W file (for VASP) are
-for a simple 2-atom unit cell of bcc tungsten (W). You could
-replicate this with LAMMPS to create a larger system. The
-vasp_wrap.py script needs to be generalized to create an appropriate
-POSCAR_W file for a larger box.
-
-VASP input file include the sample INCAR and KPOINTS files provided.
-A POTCAR file is also needed, which should come from your VASP package
-installation.
diff --git a/examples/COUPLE/lammps_vasp/vasp_wrap.py b/examples/COUPLE/lammps_vasp/vasp_wrap.py
index 35955b6adb..30d449e31c 100644
--- a/examples/COUPLE/lammps_vasp/vasp_wrap.py
+++ b/examples/COUPLE/lammps_vasp/vasp_wrap.py
@@ -23,13 +23,15 @@
# could make syntax for launching VASP more flexible
# e.g. command-line arg for # of procs
-import sys
-import commands
+import sys,subprocess
import xml.etree.ElementTree as ET
from cslib import CSlib
+# comment out 2nd line once 1st line is correct for your system
+
vaspcmd = "srun -N 1 --ntasks-per-node=4 " + \
"-n 4 /projects/vasp/2017-build/cts1/vasp5.4.4/vasp_tfermi/bin/vasp_std"
+vaspcmd = "touch tmp"
# enums matching FixClientMD class in LAMMPS
@@ -84,18 +86,18 @@ def poscar_write(poscar,natoms,ntypes,types,coords,box):
# header, including box size
- print >>psnew,psold[0],
- print >>psnew,psold[1],
- print >>psnew,"%g 0.0 0.0" % box[0]
- print >>psnew,"0.0 %g 0.0" % box[1]
- print >>psnew,"0.0 0.0 %g" % box[2]
- print >>psnew,psold[5],
- print >>psnew,psold[6],
+ psnew.write(psold[0])
+ psnew.write(psold[1])
+ psnew.write("%g 0.0 0.0\n" % box[0])
+ psnew.write("0.0 %g 0.0\n" % box[1])
+ psnew.write("0.0 0.0 %g\n" % box[2])
+ psnew.write(psold[5])
+ psnew.write(psold[6])
# per-atom coords
# grouped by types
-
- print >>psnew,"Cartesian"
+
+ psnew.write("Cartesian\n")
for itype in range(1,ntypes+1):
for i in range(natoms):
@@ -103,8 +105,8 @@ def poscar_write(poscar,natoms,ntypes,types,coords,box):
x = coords[3*i+0]
y = coords[3*i+1]
z = coords[3*i+2]
- aline = " %g %g %g" % (x,y,z)
- print >>psnew,aline
+ aline = " %g %g %g\n" % (x,y,z)
+ psnew.write(aline)
psnew.close()
@@ -209,10 +211,9 @@ while 1:
# invoke VASP
- print "Launching VASP ..."
+ print "\nLaunching VASP ..."
print vaspcmd
- out = commands.getoutput(vaspcmd)
- print out
+ subprocess.check_output(vaspcmd,stderr=subprocess.STDOUT,shell=True)
# process VASP output
diff --git a/lib/message/cslib/src/cslib.py b/lib/message/cslib/src/cslib.py
index e2ed78b61b..0ba3516255 100644
--- a/lib/message/cslib/src/cslib.py
+++ b/lib/message/cslib/src/cslib.py
@@ -6,8 +6,8 @@
# Copyright 2018 National Technology & Engineering Solutions of
# Sandia, LLC (NTESS). Under the terms of Contract DE-NA0003525 with
# NTESS, the U.S. Government retains certain rights in this software.
-# This software is distributed under the GNU Lesser General Public
-# License (LGPL).
+# This software is distributed under the modified Berkeley Software
+# Distribution (BSD) License.
#
# See the README file in the top-level CSlib directory.
# -------------------------------------------------------------------------
diff --git a/src/MESSAGE/message.cpp b/src/MESSAGE/message.cpp
index a6ecf5cd60..329ce1fbd9 100644
--- a/src/MESSAGE/message.cpp
+++ b/src/MESSAGE/message.cpp
@@ -11,7 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
-#include <cstring.h>
+#include <cstring>
#include "message.h"
#include "error.h"
diff --git a/src/MESSAGE/server.cpp b/src/MESSAGE/server.cpp
index c8de6de466..f587fb76df 100644
--- a/src/MESSAGE/server.cpp
+++ b/src/MESSAGE/server.cpp
@@ -11,7 +11,7 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
-#include <cstring.h>
+#include <cstring>
#include "server.h"
#include "error.h"