From d9d4ef17c806e2b620f2e5fe9f83abc1de2f4527 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 15 May 2017 17:44:25 -0400 Subject: [PATCH] add gao-weber potentials (regular and with ZBL core) with SiC potential files NOTE: documentation is missing --- potentials/SiC.gw | 19 + potentials/SiC.gw.zbl | 19 + src/MANYBODY/pair_gw.cpp | 763 +++++++++++++++++++++++++++++++++++ src/MANYBODY/pair_gw.h | 196 +++++++++ src/MANYBODY/pair_gw_zbl.cpp | 287 +++++++++++++ src/MANYBODY/pair_gw_zbl.h | 72 ++++ 6 files changed, 1356 insertions(+) create mode 100644 potentials/SiC.gw create mode 100644 potentials/SiC.gw.zbl create mode 100644 src/MANYBODY/pair_gw.cpp create mode 100644 src/MANYBODY/pair_gw.h create mode 100644 src/MANYBODY/pair_gw_zbl.cpp create mode 100644 src/MANYBODY/pair_gw_zbl.h diff --git a/potentials/SiC.gw b/potentials/SiC.gw new file mode 100644 index 0000000000..1c14e3a53e --- /dev/null +++ b/potentials/SiC.gw @@ -0,0 +1,19 @@ +# DATE: 2016-05-06 CONTRIBUTOR: German Samolyuk, samolyuk@gmail.com CITATION: ??? +# Gao-Weber parameters for various elements and mixtures +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# these entries are in LAMMPS "metal" units: + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A + +#E1 E2 E3 m gamma lambda3 c d h n beta lambda2 B R D lambda1 A + +Si Si Si 1 0.013318 0 14 2.1 -1 0.78000 1 1.80821400248640 632.658058300867 2.35 0.15 2.38684248328205 1708.79738703139 +Si Si C 1 0.013318 0 14 2.1 -1 0.78000 1 1.80821400248640 632.658058300867 2.35 0.15 2.38684248328205 1708.79738703139 +Si C Si 1 0.013318 0 14 2.1 -1 0.78000 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 +C Si Si 1 0.011304 0 19 2.5 -1 0.80468 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 +C C Si 1 0.011304 0 19 2.5 -1 0.80469 1 1.76776695296637 203.208547714849 2.35 0.15 2.54558441227157 458.510465798439 +C Si C 1 0.011304 0 19 2.5 -1 0.80469 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 +Si C C 1 0.013318 0 14 2.1 -1 0.78000 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 +C C C 1 0.011304 0 19 2.5 -1 0.80469 1 1.76776695296637 203.208547714849 2.35 0.15 2.54558441227157 458.510465798439 diff --git a/potentials/SiC.gw.zbl b/potentials/SiC.gw.zbl new file mode 100644 index 0000000000..8129763b10 --- /dev/null +++ b/potentials/SiC.gw.zbl @@ -0,0 +1,19 @@ +# DATE: 2016-05-06 CONTRIBUTOR: German Samolyuk, samolyuk@gmail.com CITATION: ??? +# Gao-Weber parameters for various elements and mixtures +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# these entries are in LAMMPS "metal" units: + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A + +#E1 E2 E3 m gamma lambda3 c d h n beta lambda2 B R D lambda1 A Z_i, Z_j, ZBLcut, ZBLexpscale + +Si Si Si 1 0.013318 0 14 2.1 -1 0.78000 1 1.80821400248640 632.658058300867 2.35 0.15 2.38684248328205 1708.79738703139 14 14 .95 14 +Si Si C 1 0.013318 0 14 2.1 -1 0.78000 1 1.80821400248640 632.658058300867 2.35 0.15 2.38684248328205 1708.79738703139 14 14 .95 14 +Si C Si 1 0.013318 0 14 2.1 -1 0.78000 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 14 6 .95 14 +C Si Si 1 0.011304 0 19 2.5 -1 0.80468 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 6 14 .95 14 +C C Si 1 0.011304 0 19 2.5 -1 0.80469 1 1.76776695296637 203.208547714849 2.35 0.15 2.54558441227157 458.510465798439 6 6 .95 14 +C Si C 1 0.011304 0 19 2.5 -1 0.80469 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 6 14 .95 14 +Si C C 1 0.013318 0 14 2.1 -1 0.78000 1 1.96859970919818 428.946015420752 2.35 0.15 3.03361215187440 1820.05673775234 14 6 .95 14 +C C C 1 0.011304 0 19 2.5 -1 0.80469 1 1.76776695296637 203.208547714849 2.35 0.15 2.54558441227157 458.510465798439 6 6 .95 14 diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp new file mode 100644 index 0000000000..e4090dbed2 --- /dev/null +++ b/src/MANYBODY/pair_gw.cpp @@ -0,0 +1,763 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: German Samolyuk (ORNL) + based on PairTersoff by Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_gw.h" +#include "atom.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "force.h" +#include "comm.h" +#include "memory.h" +#include "error.h" + +#include "math_const.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define MAXLINE 1024 +#define DELTA 4 + +/* ---------------------------------------------------------------------- */ + +PairGW::PairGW(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + restartinfo = 0; + one_coeff = 1; + manybody_flag = 1; + + nelements = 0; + elements = NULL; + nparams = maxparam = 0; + params = NULL; + elem2param = NULL; + map = NULL; +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairGW::~PairGW() +{ + if (elements) + for (int i = 0; i < nelements; i++) delete [] elements[i]; + delete [] elements; + memory->destroy(params); + memory->destroy(elem2param); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + delete [] map; + } +} + +/* ---------------------------------------------------------------------- */ + +void PairGW::compute(int eflag, int vflag) +{ + int i,j,k,ii,jj,kk,inum,jnum; + int itag,jtag,itype,jtype,ktype,iparam_ij,iparam_ijk; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,rsq1,rsq2; + double delr1[3],delr2[3],fi[3],fj[3],fk[3]; + double zeta_ij, prefactor; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = vflag_atom = 0; + + double **x = atom->x; + double **f = atom->f; + tagint *tag = atom->tag; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over full neighbor list of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itag = tag[i]; + itype = map[type[i]]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + + // two-body interactions, skip half of them + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtag = tag[j]; + + if (itag > jtag) { + if ((itag+jtag) % 2 == 0) continue; + } else if (itag < jtag) { + if ((itag+jtag) % 2 == 1) continue; + } else { + if (x[j][2] < x[i][2]) continue; + if (x[j][2] == ztmp && x[j][1] < ytmp) continue; + if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; + } + + jtype = map[type[j]]; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + iparam_ij = elem2param[itype][jtype][jtype]; + if (rsq > params[iparam_ij].cutsq) continue; + + repulsive(¶ms[iparam_ij],rsq,fpair,eflag,evdwl); + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + + // three-body interactions + // skip immediately if I-J is not within cutoff + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = map[type[j]]; + iparam_ij = elem2param[itype][jtype][jtype]; + + delr1[0] = x[j][0] - xtmp; + delr1[1] = x[j][1] - ytmp; + delr1[2] = x[j][2] - ztmp; + rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + if (rsq1 > params[iparam_ij].cutsq) continue; + + // accumulate bondorder zeta for each i-j interaction via loop over k + + zeta_ij = 1.0; + + for (kk = 0; kk < jnum; kk++) { + if (jj == kk) continue; + k = jlist[kk]; + k &= NEIGHMASK; + ktype = map[type[k]]; + iparam_ijk = elem2param[itype][jtype][ktype]; + + delr2[0] = x[k][0] - xtmp; + delr2[1] = x[k][1] - ytmp; + delr2[2] = x[k][2] - ztmp; + rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; + if (rsq2 > params[iparam_ijk].cutsq) continue; + + zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,delr1,delr2); + } + + // pairwise force due to zeta + + force_zeta(¶ms[iparam_ij],rsq1,zeta_ij,fpair,prefactor,eflag,evdwl); + + f[i][0] += delr1[0]*fpair; + f[i][1] += delr1[1]*fpair; + f[i][2] += delr1[2]*fpair; + f[j][0] -= delr1[0]*fpair; + f[j][1] -= delr1[1]*fpair; + f[j][2] -= delr1[2]*fpair; + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,-fpair,-delr1[0],-delr1[1],-delr1[2]); + + // attractive term via loop over k + + for (kk = 0; kk < jnum; kk++) { + if (jj == kk) continue; + k = jlist[kk]; + k &= NEIGHMASK; + ktype = map[type[k]]; + iparam_ijk = elem2param[itype][jtype][ktype]; + + delr2[0] = x[k][0] - xtmp; + delr2[1] = x[k][1] - ytmp; + delr2[2] = x[k][2] - ztmp; + rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; + if (rsq2 > params[iparam_ijk].cutsq) continue; + + attractive(¶ms[iparam_ijk],prefactor, + rsq1,rsq2,delr1,delr2,fi,fj,fk); + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + f[j][0] += fj[0]; + f[j][1] += fj[1]; + f[j][2] += fj[2]; + f[k][0] += fk[0]; + f[k][1] += fk[1]; + f[k][2] += fk[2]; + + if (vflag_atom) v_tally3(i,j,k,fj,fk,delr1,delr2); + } // kk + } // jj + } // ii + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- */ + +void PairGW::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + map = new int[n+1]; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairGW::settings(int narg, char **arg) +{ + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairGW::coeff(int narg, char **arg) +{ + int i,j,n; + + if (!allocated) allocate(); + + if (narg != 3 + atom->ntypes) + error->all(FLERR,"Incorrect args for pair coefficients"); + + // insure I,J args are * * + + if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) + error->all(FLERR,"Incorrect args for pair coefficients"); + + // read args that map atom types to elements in potential file + // map[i] = which element the Ith atom type is, -1 if NULL + // nelements = # of unique elements + // elements = list of element names + + if (elements) { + for (i = 0; i < nelements; i++) delete [] elements[i]; + delete [] elements; + } + elements = new char*[atom->ntypes]; + for (i = 0; i < atom->ntypes; i++) elements[i] = NULL; + + nelements = 0; + for (i = 3; i < narg; i++) { + if (strcmp(arg[i],"NULL") == 0) { + map[i-2] = -1; + continue; + } + for (j = 0; j < nelements; j++) + if (strcmp(arg[i],elements[j]) == 0) break; + map[i-2] = j; + if (j == nelements) { + n = strlen(arg[i]) + 1; + elements[j] = new char[n]; + strcpy(elements[j],arg[i]); + nelements++; + } + } + + // read potential file and initialize potential parameters + + read_file(arg[2]); + setup_params(); + + // clear setflag since coeff() called once with I,J = * * + + n = atom->ntypes; + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) + setflag[i][j] = 0; + + // set setflag i,j for type pairs where both are mapped to elements + + int count = 0; + for (i = 1; i <= n; i++) + for (j = i; j <= n; j++) + if (map[i] >= 0 && map[j] >= 0) { + setflag[i][j] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairGW::init_style() +{ + if (atom->tag_enable == 0) + error->all(FLERR,"Pair style GW requires atom IDs"); + if (force->newton_pair == 0) + error->all(FLERR,"Pair style GW requires newton pair on"); + + // need a full neighbor list + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairGW::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cutmax; +} + +/* ---------------------------------------------------------------------- */ + +void PairGW::read_file(char *file) +{ + int params_per_line = 17; + char **words = new char*[params_per_line+1]; + + memory->sfree(params); + params = NULL; + nparams = maxparam = 0; + + // open file on proc 0 + + FILE *fp; + if (comm->me == 0) { + fp = force->open_potential(file); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open GW potential file %s",file); + error->one(FLERR,str); + } + } + + // read each line out of file, skipping blank lines or leading '#' + // store line of params if all 3 element tags are in element list + + int n,nwords,ielement,jelement,kelement; + char line[MAXLINE],*ptr; + int eof = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + if (nwords == 0) continue; + + // concatenate additional lines until have params_per_line words + + while (nwords < params_per_line) { + n = strlen(line); + if (comm->me == 0) { + ptr = fgets(&line[n],MAXLINE-n,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + } + + if (nwords != params_per_line) + error->all(FLERR,"Incorrect format in GW potential file"); + + // words = ptrs to all words in line + + nwords = 0; + words[nwords++] = strtok(line," \t\n\r\f"); + while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; + + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next line + + for (ielement = 0; ielement < nelements; ielement++) + if (strcmp(words[0],elements[ielement]) == 0) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (strcmp(words[1],elements[jelement]) == 0) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (strcmp(words[2],elements[kelement]) == 0) break; + if (kelement == nelements) continue; + + // load up parameter settings and error check their values + + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = atof(words[3]); + params[nparams].gamma = atof(words[4]); + params[nparams].lam3 = atof(words[5]); + params[nparams].c = atof(words[6]); + params[nparams].d = atof(words[7]); + params[nparams].h = atof(words[8]); + params[nparams].powern = atof(words[9]); + params[nparams].beta = atof(words[10]); + params[nparams].lam2 = atof(words[11]); + params[nparams].bigb = atof(words[12]); + params[nparams].bigr = atof(words[13]); + params[nparams].bigd = atof(words[14]); + params[nparams].lam1 = atof(words[15]); + params[nparams].biga = atof(words[16]); + + // currently only allow m exponent of 1 or 3 + + params[nparams].powermint = int(params[nparams].powerm); + + if (params[nparams].c < 0.0 || params[nparams].d < 0.0 || + params[nparams].powern < 0.0 || params[nparams].beta < 0.0 || + params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 || + params[nparams].bigr < 0.0 ||params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && params[nparams].powermint != 1) || + params[nparams].gamma < 0.0) + error->all(FLERR,"Illegal GW parameter"); + + nparams++; + } + + delete [] words; +} + +/* ---------------------------------------------------------------------- */ + +void PairGW::setup_params() +{ + int i,j,k,m,n; + + // set elem2param for all element triplet combinations + // must be a single exact match to lines read from file + // do not allow for ACB in place of ABC + + memory->destroy(elem2param); + memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param"); + + for (i = 0; i < nelements; i++) + for (j = 0; j < nelements; j++) + for (k = 0; k < nelements; k++) { + n = -1; + for (m = 0; m < nparams; m++) { + if (i == params[m].ielement && j == params[m].jelement && + k == params[m].kelement) { + if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); + n = m; + } + } + if (n < 0) error->all(FLERR,"Potential file is missing an entry"); + elem2param[i][j][k] = n; + } + + + // compute parameter values derived from inputs + + for (m = 0; m < nparams; m++) { + params[m].cut = params[m].bigr + params[m].bigd; + params[m].cutsq = params[m].cut*params[m].cut; + + params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern); + params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern); + params[m].c3 = 1.0/params[m].c2; + params[m].c4 = 1.0/params[m].c1; + } + + // set cutmax to max of all params + + cutmax = 0.0; + for (m = 0; m < nparams; m++) + if (params[m].cut > cutmax) cutmax = params[m].cut; +} + +/* ---------------------------------------------------------------------- */ + +void PairGW::repulsive(Param *param, double rsq, double &fforce, + int eflag, double &eng) +{ + double r,tmp_fc,tmp_fc_d,tmp_exp; + + r = sqrt(rsq); + tmp_fc = gw_fc(r,param); + tmp_fc_d = gw_fc_d(r,param); + tmp_exp = exp(-param->lam1 * r); + fforce = -param->biga * tmp_exp * (tmp_fc_d - tmp_fc*param->lam1) / r; + if (eflag) eng = tmp_fc * param->biga * tmp_exp; +} + +/* ---------------------------------------------------------------------- */ + +double PairGW::zeta(Param *param, double rsqij, double rsqik, + double *delrij, double *delrik) +{ + double rij,rik,costheta,arg,ex_delr; + + rij = sqrt(rsqij); + rik = sqrt(rsqik); + costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] + + delrij[2]*delrik[2]) / (rij*rik); + + if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0); + else arg = param->lam3 * (rij-rik); + + if (arg > 69.0776) ex_delr = 1.e30; + else if (arg < -69.0776) ex_delr = 0.0; + else ex_delr = exp(arg); + + return gw_fc(rik,param) * gw_gijk(costheta,param) * ex_delr; +} + +/* ---------------------------------------------------------------------- */ + +void PairGW::force_zeta(Param *param_i, double rsq, double zeta_ij, + double &fforce, double &prefactor, + int eflag, double &eng) +{ + double r,fa,fa_d,bij; + + r = sqrt(rsq); + fa = gw_fa(r,param_i); + fa_d = gw_fa_d(r,param_i); + bij = gw_bij(zeta_ij,param_i); + fforce = 0.5*bij*fa_d / r; + prefactor = -0.5*fa * gw_bij_d(zeta_ij,param_i); + if (eflag) eng = 0.5*bij*fa; +} + +/* ---------------------------------------------------------------------- + attractive term + use param_ij cutoff for rij test + use param_ijk cutoff for rik test +------------------------------------------------------------------------- */ + +void PairGW::attractive(Param *param, double prefactor, + double rsqij, double rsqik, + double *delrij, double *delrik, + double *fi, double *fj, double *fk) +{ + double rij_hat[3],rik_hat[3]; + double rij,rijinv,rik,rikinv; + + rij = sqrt(rsqij); + rijinv = 1.0/rij; + vec3_scale(rijinv,delrij,rij_hat); + + rik = sqrt(rsqik); + rikinv = 1.0/rik; + vec3_scale(rikinv,delrik,rik_hat); + + gw_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,fi,fj,fk,param); +} + +/* ---------------------------------------------------------------------- */ + +double PairGW::gw_fc(double r, Param *param) +{ + double gw_R = param->bigr; + double gw_D = param->bigd; + + if (r < gw_R-gw_D) return 1.0; + if (r > gw_R+gw_D) return 0.0; + return 0.5*(1.0 - sin(MY_PI2*(r - gw_R)/gw_D)); +} + +/* ---------------------------------------------------------------------- */ + +double PairGW::gw_fc_d(double r, Param *param) +{ + double gw_R = param->bigr; + double gw_D = param->bigd; + + if (r < gw_R-gw_D) return 0.0; + if (r > gw_R+gw_D) return 0.0; + return -(MY_PI4/gw_D) * cos(MY_PI2*(r - gw_R)/gw_D); +} + +/* ---------------------------------------------------------------------- */ + +double PairGW::gw_fa(double r, Param *param) +{ + if (r > param->bigr + param->bigd) return 0.0; + return -param->bigb * exp(-param->lam2 * r) * gw_fc(r,param); +} + +/* ---------------------------------------------------------------------- */ + +double PairGW::gw_fa_d(double r, Param *param) +{ + if (r > param->bigr + param->bigd) return 0.0; + return param->bigb * exp(-param->lam2 * r) * + (param->lam2 * gw_fc(r,param) - gw_fc_d(r,param)); +} + +/* ---------------------------------------------------------------------- */ + +double PairGW::gw_bij(double zeta_ij, Param *param_i) +{ + double tmp = param_i->beta * zeta_ij; + return pow(tmp,-param_i->powern); +} + +/* ---------------------------------------------------------------------- */ + +double PairGW::gw_bij_d(double zeta_ij, Param *param_i) +{ + double tmp = param_i->beta * zeta_ij; + return - param_i->powern * pow(tmp,-param_i->powern-1)*tmp / zeta_ij; +} + +/* ---------------------------------------------------------------------- */ + +void PairGW::gw_zetaterm_d(double prefactor, + double *rij_hat, double rij, + double *rik_hat, double rik, + double *dri, double *drj, double *drk, + Param *param) +{ + double gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp; + double dcosdri[3],dcosdrj[3],dcosdrk[3]; + + fc = gw_fc(rik,param); + dfc = gw_fc_d(rik,param); + if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0); + else tmp = param->lam3 * (rij-rik); + + if (tmp > 69.0776) ex_delr = 1.e30; + else if (tmp < -69.0776) ex_delr = 0.0; + else ex_delr = exp(tmp); + + if (param->powermint == 3) + ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr; + else ex_delr_d = param->lam3 * ex_delr; + + cos_theta = vec3_dot(rij_hat,rik_hat); + gijk = gw_gijk(cos_theta,param); + gijk_d = gw_gijk_d(cos_theta,param); + costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk); + + // compute the derivative wrt Ri + // dri = -dfc*gijk*ex_delr*rik_hat; + // dri += fc*gijk_d*ex_delr*dcosdri; + // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat); + + vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri); + vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri); + vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,dri,dri); + vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,dri); + vec3_scale(prefactor,dri,dri); + + // compute the derivative wrt Rj + // drj = fc*gijk_d*ex_delr*dcosdrj; + // drj += fc*gijk*ex_delr_d*rij_hat; + + vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj); + vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,drj); + vec3_scale(prefactor,drj,drj); + + // compute the derivative wrt Rk + // drk = dfc*gijk*ex_delr*rik_hat; + // drk += fc*gijk_d*ex_delr*dcosdrk; + // drk += -fc*gijk*ex_delr_d*rik_hat; + + vec3_scale(dfc*gijk*ex_delr,rik_hat,drk); + vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk); + vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,drk); + vec3_scale(prefactor,drk,drk); +} + +/* ---------------------------------------------------------------------- */ + +void PairGW::costheta_d(double *rij_hat, double rij, + double *rik_hat, double rik, + double *dri, double *drj, double *drk) +{ + // first element is devative wrt Ri, second wrt Rj, third wrt Rk + + double cos_theta = vec3_dot(rij_hat,rik_hat); + + vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj); + vec3_scale(1.0/rij,drj,drj); + vec3_scaleadd(-cos_theta,rik_hat,rij_hat,drk); + vec3_scale(1.0/rik,drk,drk); + vec3_add(drj,drk,dri); + vec3_scale(-1.0,dri,dri); +} diff --git a/src/MANYBODY/pair_gw.h b/src/MANYBODY/pair_gw.h new file mode 100644 index 0000000000..eedc2a1f9f --- /dev/null +++ b/src/MANYBODY/pair_gw.h @@ -0,0 +1,196 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(gw,PairGW) + +#else + +#ifndef LMP_PAIR_GW_H +#define LMP_PAIR_GW_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairGW : public Pair { + public: + PairGW(class LAMMPS *); + virtual ~PairGW(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + + protected: + struct Param { + double lam1,lam2,lam3; + double c,d,h; + double gamma,powerm; + double powern,beta; + double biga,bigb,bigd,bigr; + double cut,cutsq; + double c1,c2,c3,c4; + int ielement,jelement,kelement; + int powermint; + double Z_i,Z_j; + double ZBLcut,ZBLexpscale; + }; + + Param *params; // parameter set for an I-J-K interaction + char **elements; // names of unique elements + int ***elem2param; // mapping from element triplets to paramegw + int *map; // mapping from atom types to elements + double cutmax; // max cutoff for all elements + int nelements; // # of unique elements + int nparams; // # of stored parameter sets + int maxparam; // max # of parameter sets + + int **pages; // neighbor list pages + int maxlocal; // size of numneigh, firstneigh arrays + int maxpage; // # of pages currently allocated + int pgsize; // size of neighbor page + int oneatom; // max # of neighbors for one atom + + + int *GW_numneigh; // # of pair neighbors for each atom + int **GW_firstneigh; // ptr to 1st neighbor of each atom + + void GW_neigh(); + void add_pages(int howmany = 1); + + void allocate(); + virtual void read_file(char *); + void setup_params(); + virtual void repulsive(Param *, double, double &, int, double &); + double zeta(Param *, double, double, double *, double *); + virtual void force_zeta(Param *, double, double, double &, + double &, int, double &); + void attractive(Param *, double, double, double, double *, double *, + double *, double *, double *); + + double gw_fc(double, Param *); + double gw_fc_d(double, Param *); + virtual double gw_fa(double, Param *); + virtual double gw_fa_d(double, Param *); + double gw_bij(double, Param *); + double gw_bij_d(double, Param *); + + void gw_zetaterm_d(double, double *, double, double *, double, + double *, double *, double *, Param *); + void costheta_d(double *, double, double *, double, + double *, double *, double *); + + // inlined functions for efficiency + + inline double gw_gijk(const double costheta, + const Param * const param) const { + const double gw_c = param->c * param->c; + const double gw_d = param->d * param->d; + const double hcth = param->h - costheta; + + //printf("gw_gijk: gw_c=%f gw_d=%f hcth=%f=%f-%f\n", gw_c, gw_d, hcth, param->h, costheta); + + return param->gamma*(1.0 + gw_c/gw_d - gw_c / (gw_d + hcth*hcth)); + } + + inline double gw_gijk_d(const double costheta, + const Param * const param) const { + const double gw_c = param->c * param->c; + const double gw_d = param->d * param->d; + const double hcth = param->h - costheta; + const double numerator = -2.0 * gw_c * hcth; + const double denominator = 1.0/(gw_d + hcth*hcth); + return param->gamma*numerator*denominator*denominator; + } + + inline double vec3_dot(const double x[3], const double y[3]) const { + return x[0]*y[0] + x[1]*y[1] + x[2]*y[2]; + } + + inline void vec3_add(const double x[3], const double y[3], + double * const z) const { + z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2]; + } + + inline void vec3_scale(const double k, const double x[3], + double y[3]) const { + y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2]; + } + + inline void vec3_scaleadd(const double k, const double x[3], + const double y[3], double * const z) const { + z[0] = k*x[0]+y[0]; + z[1] = k*x[1]+y[1]; + z[2] = k*x[2]+y[2]; + } +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style GW requires atom IDs + +This is a requirement to use the GW potential. + +E: Pair style GW requires newton pair on + +See the newton command. This is a restriction to use the GW +potential. + +E: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +E: Cannot open GW potential file %s + +The specified GW potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect format in GW potential file + +Incorrect number of words per line in the potential file. + +E: Illegal GW parameter + +One or more of the coefficients defined in the potential file is +invalid. + +E: Potential file has duplicate entry + +The potential file for a SW or GW potential has more than +one entry for the same 3 ordered elements. + +E: Potential file is missing an entry + +The potential file for a SW or GW potential does not have a +needed entry. + +*/ diff --git a/src/MANYBODY/pair_gw_zbl.cpp b/src/MANYBODY/pair_gw_zbl.cpp new file mode 100644 index 0000000000..a4e1ccb1f9 --- /dev/null +++ b/src/MANYBODY/pair_gw_zbl.cpp @@ -0,0 +1,287 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: German Samolyuk (ORNL) + Based on PairTersoffZBL by Aidan Thompson (SNL) and David Farrell (NWU) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_gw_zbl.h" +#include "atom.h" +#include "update.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "force.h" +#include "comm.h" +#include "memory.h" +#include "error.h" + +#include "math_const.h" +using namespace LAMMPS_NS; +using namespace MathConst; + +#define MAXLINE 1024 +#define DELTA 4 + +/* ---------------------------------------------------------------------- */ + +PairGWZBL::PairGWZBL(LAMMPS *lmp) : PairGW(lmp) +{ + // hard-wired constants in metal or real units + // a0 = Bohr radius + // epsilon0 = permittivity of vacuum = q / energy-distance units + // e = unit charge + // 1 Kcal/mole = 0.043365121 eV + + if (strcmp(update->unit_style,"metal") == 0) { + global_a_0 = 0.529; + global_epsilon_0 = 0.00552635; + global_e = 1.0; + } else if (strcmp(update->unit_style,"real") == 0) { + global_a_0 = 0.529; + global_epsilon_0 = 0.00552635 * 0.043365121; + global_e = 1.0; + } else error->all(FLERR,"Pair gw/zbl requires metal or real units"); +} + +/* ---------------------------------------------------------------------- */ + +void PairGWZBL::read_file(char *file) +{ + int params_per_line = 21; + char **words = new char*[params_per_line+1]; + + memory->sfree(params); + params = NULL; + nparams = maxparam = 0; + + // open file on proc 0 + + FILE *fp; + if (comm->me == 0) { + fp = force->open_potential(file); + if (fp == NULL) { + char str[128]; + sprintf(str,"Cannot open GW potential file %s",file); + error->one(FLERR,str); + } + } + + // read each line out of file, skipping blank lines or leading '#' + // store line of params if all 3 element tags are in element list + + int n,nwords,ielement,jelement,kelement; + char line[MAXLINE],*ptr; + int eof = 0; + + while (1) { + if (comm->me == 0) { + ptr = fgets(line,MAXLINE,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + + // strip comment, skip line if blank + + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + if (nwords == 0) continue; + + // concatenate additional lines until have params_per_line words + + while (nwords < params_per_line) { + n = strlen(line); + if (comm->me == 0) { + ptr = fgets(&line[n],MAXLINE-n,fp); + if (ptr == NULL) { + eof = 1; + fclose(fp); + } else n = strlen(line) + 1; + } + MPI_Bcast(&eof,1,MPI_INT,0,world); + if (eof) break; + MPI_Bcast(&n,1,MPI_INT,0,world); + MPI_Bcast(line,n,MPI_CHAR,0,world); + if ((ptr = strchr(line,'#'))) *ptr = '\0'; + nwords = atom->count_words(line); + } + + if (nwords != params_per_line) + error->all(FLERR,"Incorrect format in GW potential file"); + + // words = ptrs to all words in line + + nwords = 0; + words[nwords++] = strtok(line," \t\n\r\f"); + while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue; + + // ielement,jelement,kelement = 1st args + // if all 3 args are in element list, then parse this line + // else skip to next line + + for (ielement = 0; ielement < nelements; ielement++) + if (strcmp(words[0],elements[ielement]) == 0) break; + if (ielement == nelements) continue; + for (jelement = 0; jelement < nelements; jelement++) + if (strcmp(words[1],elements[jelement]) == 0) break; + if (jelement == nelements) continue; + for (kelement = 0; kelement < nelements; kelement++) + if (strcmp(words[2],elements[kelement]) == 0) break; + if (kelement == nelements) continue; + + // load up parameter settings and error check their values + + if (nparams == maxparam) { + maxparam += DELTA; + params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), + "pair:params"); + } + + params[nparams].ielement = ielement; + params[nparams].jelement = jelement; + params[nparams].kelement = kelement; + params[nparams].powerm = atof(words[3]); + params[nparams].gamma = atof(words[4]); + params[nparams].lam3 = atof(words[5]); + params[nparams].c = atof(words[6]); + params[nparams].d = atof(words[7]); + params[nparams].h = atof(words[8]); + params[nparams].powern = atof(words[9]); + params[nparams].beta = atof(words[10]); + params[nparams].lam2 = atof(words[11]); + params[nparams].bigb = atof(words[12]); + params[nparams].bigr = atof(words[13]); + params[nparams].bigd = atof(words[14]); + params[nparams].lam1 = atof(words[15]); + params[nparams].biga = atof(words[16]); + params[nparams].Z_i = atof(words[17]); + params[nparams].Z_j = atof(words[18]); + params[nparams].ZBLcut = atof(words[19]); + params[nparams].ZBLexpscale = atof(words[20]); + + // currently only allow m exponent of 1 or 3 + + params[nparams].powermint = int(params[nparams].powerm); + + if ( + params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 || + params[nparams].d < 0.0 || params[nparams].powern < 0.0 || + params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 || + params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 || + params[nparams].bigd < 0.0 || + params[nparams].bigd > params[nparams].bigr || + params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 || + params[nparams].powerm - params[nparams].powermint != 0.0 || + (params[nparams].powermint != 3 && params[nparams].powermint != 1) || + params[nparams].gamma < 0.0 || + params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 || + params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0) + error->all(FLERR,"Illegal GW parameter"); + + nparams++; + } + + delete [] words; +} + +/* ---------------------------------------------------------------------- */ + +void PairGWZBL::repulsive(Param *param, double rsq, double &fforce, + int eflag, double &eng) +{ + double r,tmp_fc,tmp_fc_d,tmp_exp; + + // GW repulsive portion + + r = sqrt(rsq); + tmp_fc = gw_fc(r,param); + tmp_fc_d = gw_fc_d(r,param); + tmp_exp = exp(-param->lam1 * r); + double fforce_gw = param->biga * tmp_exp * (tmp_fc_d - tmp_fc*param->lam1); + double eng_gw = tmp_fc * param->biga * tmp_exp; + + // ZBL repulsive portion + + double esq = pow(global_e,2.0); + double a_ij = (0.8854*global_a_0) / + (pow(param->Z_i,0.23) + pow(param->Z_j,0.23)); + double premult = (param->Z_i * param->Z_j * esq)/(4.0*MY_PI*global_epsilon_0); + double r_ov_a = r/a_ij; + double phi = 0.1818*exp(-3.2*r_ov_a) + 0.5099*exp(-0.9423*r_ov_a) + + 0.2802*exp(-0.4029*r_ov_a) + 0.02817*exp(-0.2016*r_ov_a); + double dphi = (1.0/a_ij) * (-3.2*0.1818*exp(-3.2*r_ov_a) - + 0.9423*0.5099*exp(-0.9423*r_ov_a) - + 0.4029*0.2802*exp(-0.4029*r_ov_a) - + 0.2016*0.02817*exp(-0.2016*r_ov_a)); + double fforce_ZBL = premult*-phi/rsq + premult*dphi/r; + double eng_ZBL = premult*(1.0/r)*phi; + + // combine two parts with smoothing by Fermi-like function + + fforce = -(-F_fermi_d(r,param) * eng_ZBL + + (1.0 - F_fermi(r,param))*fforce_ZBL + + F_fermi_d(r,param)*eng_gw + F_fermi(r,param)*fforce_gw) / r; + + if (eflag) + eng = (1.0 - F_fermi(r,param))*eng_ZBL + F_fermi(r,param)*eng_gw; +} + +/* ---------------------------------------------------------------------- */ + +double PairGWZBL::gw_fa(double r, Param *param) +{ + if (r > param->bigr + param->bigd) return 0.0; + return -param->bigb * exp(-param->lam2 * r) * gw_fc(r,param) * + F_fermi(r,param); +} + +/* ---------------------------------------------------------------------- */ + +double PairGWZBL::gw_fa_d(double r, Param *param) +{ + if (r > param->bigr + param->bigd) return 0.0; + return param->bigb * exp(-param->lam2 * r) * + (param->lam2 * gw_fc(r,param) * F_fermi(r,param) - + gw_fc_d(r,param) * F_fermi(r,param) - gw_fc(r,param) * + F_fermi_d(r,param)); +} + +/* ---------------------------------------------------------------------- + Fermi-like smoothing function +------------------------------------------------------------------------- */ + +double PairGWZBL::F_fermi(double r, Param *param) +{ + return 1.0 / (1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut))); +} + +/* ---------------------------------------------------------------------- + Fermi-like smoothing function derivative with respect to r +------------------------------------------------------------------------- */ + +double PairGWZBL::F_fermi_d(double r, Param *param) +{ + return param->ZBLexpscale*exp(-param->ZBLexpscale*(r-param->ZBLcut)) / + pow(1.0 + exp(-param->ZBLexpscale*(r-param->ZBLcut)),2.0); +} diff --git a/src/MANYBODY/pair_gw_zbl.h b/src/MANYBODY/pair_gw_zbl.h new file mode 100644 index 0000000000..0ed7f1de56 --- /dev/null +++ b/src/MANYBODY/pair_gw_zbl.h @@ -0,0 +1,72 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(gw/zbl,PairGWZBL) + +#else + +#ifndef LMP_PAIR_GW_ZBL_H +#define LMP_PAIR_GW_ZBL_H + +#include "pair_gw.h" + +namespace LAMMPS_NS { + +class PairGWZBL : public PairGW { + public: + PairGWZBL(class LAMMPS *); + ~PairGWZBL() {} + + private: + double global_a_0; // Bohr radius for Coulomb repulsion + double global_epsilon_0; // permittivity of vacuum for Coulomb repulsion + double global_e; // proton charge (negative of electron charge) + + void read_file(char *); + void repulsive(Param *, double, double &, int, double &); + + double gw_fa(double, Param *); + double gw_fa_d(double, Param *); + + double F_fermi(double, Param *); + double F_fermi_d(double, Param *); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Pair GW/zbl requires metal or real units + +This is a current restriction of this pair potential. + +E: Cannot open GW potential file %s + +The specified GW potential file cannot be opened. Check that the +path and name are correct. + +E: Incorrect format in GW potential file + +Incorrect number of words per line in the potential file. + +E: Illegal GW parameter + +One or more of the coefficients defined in the potential file is +invalid. + +*/