From 222dbc39f5fcd890f114bce70d0f6dd7941d228c Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Thu, 8 Sep 2022 10:02:40 -0700 Subject: [PATCH 01/21] setting up coding challenge --- dmrdjenovich/README.md | 37 +++++++++++++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) create mode 100644 dmrdjenovich/README.md diff --git a/dmrdjenovich/README.md b/dmrdjenovich/README.md new file mode 100644 index 00000000..cbd01009 --- /dev/null +++ b/dmrdjenovich/README.md @@ -0,0 +1,37 @@ +# K-point convergence tracker (Materials) + +> Ideal candidate: scientists skilled in Density Functional Theory and proficient in python. + +# Overview + +The aim of this task is to create a python package that implements automatic convergence tracking mechanism for a materials simulations engine. The convergence is tracked with respect to the k-point sampling inside a reciprocal cell of a crystalline compound. + +# Requirements + +1. automatically find the dimensions of a k-point mesh that satisfy a certain criteria for total energy (eg. total energy is converged within dE = 0.01meV) +1. the code shall be written in a way that can facilitate easy addition of convergence wrt other characteristics extracted from simulations (forces, pressures, phonon frequencies etc) +1. the code shall support VASP or Quantum ESPRESSO + +# Expectations + +- correctly find k-point mesh that satisfies total energy convergence parameters for a set of 10 materials, starting from Si2, as simplest, to a 10-20-atom supercell of your choice +- modular and object-oriented implementation +- commit early and often - at least once per 24 hours + +# Timeline + +We leave exact timing to the candidate. Must fit Within 5 days total. + +# User story + +As a user of this software I can start it passing: + +- path to input data (eg. pw.in / POSCAR, INCAR, KPOINTS) and +- kinetic energy cutoff + +as parameters and get the k-point dimensions (eg. 5 5 5). + +# Notes + +- create an account at exabyte.io and use it for the calculation purposes +- suggested modeling engine: Quantum ESPRESSO From 66c3cf7e04ee48870448591a4da6df944ad4711c Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Thu, 8 Sep 2022 16:19:56 -0700 Subject: [PATCH 02/21] Preliminary ideas of code structure and abstraction. --- dmrdjenovich/.DS_Store | Bin 0 -> 6148 bytes dmrdjenovich/Convergence.py | 14 ++++++++++++++ dmrdjenovich/computing/Executable.py | 26 ++++++++++++++++++++++++++ dmrdjenovich/computing/Resources.py | 8 ++++++++ dmrdjenovich/computing/__init__.py | 0 dmrdjenovich/simulation/.DS_Store | Bin 0 -> 6148 bytes dmrdjenovich/simulation/QEAnalysis.py | 5 +++++ dmrdjenovich/simulation/QEError.py | 9 +++++++++ dmrdjenovich/simulation/QEProcess.py | 25 +++++++++++++++++++++++++ dmrdjenovich/simulation/QERun.py | 20 ++++++++++++++++++++ dmrdjenovich/simulation/QESetup.py | 19 +++++++++++++++++++ dmrdjenovich/simulation/QESpec.py | 9 +++++++++ dmrdjenovich/simulation/Simulation.py | 13 +++++++++++++ dmrdjenovich/simulation/__init__.py | 0 14 files changed, 148 insertions(+) create mode 100644 dmrdjenovich/.DS_Store create mode 100644 dmrdjenovich/Convergence.py create mode 100644 dmrdjenovich/computing/Executable.py create mode 100644 dmrdjenovich/computing/Resources.py create mode 100644 dmrdjenovich/computing/__init__.py create mode 100644 dmrdjenovich/simulation/.DS_Store create mode 100644 dmrdjenovich/simulation/QEAnalysis.py create mode 100644 dmrdjenovich/simulation/QEError.py create mode 100644 dmrdjenovich/simulation/QEProcess.py create mode 100644 dmrdjenovich/simulation/QERun.py create mode 100644 dmrdjenovich/simulation/QESetup.py create mode 100644 dmrdjenovich/simulation/QESpec.py create mode 100644 dmrdjenovich/simulation/Simulation.py create mode 100644 dmrdjenovich/simulation/__init__.py diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..ce0d6ffb71869433cee9f2658808803d9f3ed6df GIT binary patch literal 6148 zcmeHKOHbQC5T1n;Haw)LDpI+v#5GbKir~P-4dIMhBYJ47VB;uQ*t=Hj#D^%7kCoue zf8ow==%4AOvyZ4i9F+^GpdD%U+sDkV_Z#i52LMQW7`6Z!06g2n5IHV&MixxZ z8X{413?YXIIP`;J#@cpR1}p>r8w2v}*5M2UB#^?L^P8nXECL+83DP*qa>w~a78Yx7 zmX_%>@`w{OAltUEu(B%8qh=-zR ziy;p)ypOBN zovlEIS89TxiNRObs{kGpuOmE_o2v*=rQO{S9sK-!eWXJ)$M$cK{$*Pcrph@V1PWvI z!o(aLy86Pt+kUQPz%uak49NR|p-OZOmKxR7frUx|5Np`21nV-FkUq?yYp~RaBPc|> zB5GG+QVgQqv7Z?`*I=npy8|)F2Qe!Xlc5l`I?m6OIS^N)EiD6SjZ}|A+JQ z|NBn1Wf`yxyebArt>bmtxFz$p&TLM;wG8zXRf@DLH7XY@%yXH1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T0 Date: Fri, 9 Sep 2022 11:39:57 -0700 Subject: [PATCH 03/21] more ideas for implementation and abstraction --- dmrdjenovich/.DS_Store | Bin 6148 -> 6148 bytes dmrdjenovich/computing/BExecutable.py | 98 ++++++++++++++++++++ dmrdjenovich/computing/Executable.py | 4 +- dmrdjenovich/computing/Resources.py | 10 +- dmrdjenovich/simulation/QEAnalysis.py | 6 +- dmrdjenovich/simulation/QEError.py | 13 ++- dmrdjenovich/simulation/QERun.py | 71 +++++++++++++- dmrdjenovich/simulation/QESetup.py | 64 ++++++++++++- dmrdjenovich/simulation/QESpec.py | 128 +++++++++++++++++++++++++- dmrdjenovich/simulation/Simulation.py | 64 ++++++++++++- 10 files changed, 438 insertions(+), 20 deletions(-) create mode 100644 dmrdjenovich/computing/BExecutable.py diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store index ce0d6ffb71869433cee9f2658808803d9f3ed6df..4293cd454a585d9e1c3db591b8b422ed2e73335c 100644 GIT binary patch delta 89 zcmZoMXffEJ%fh&0vK~tzw?uWdp@Er&j)H~d dictionary / list + This mapped dictionary maps a series of key-value pairs + The list will be a series of properties + """ + self.dict = dict + def clone(self): + """ + Creates a deep copy of the provided QESpec object. + """ + copy = {} + for token in QESpec.tokens: + copy[token] = self.dict[token].copy() + return QESpec(copy) + + def get_lattice(self): + pass + + def set_lattice(self, lattice): + pass + + def get_basis(self): + pass + + def set_basis(self, basis): + pass + + def get_encut(self): + """ + Returns the planewave energy cutoff of the provided + QESpec object. + """ + chunk = self.dict["&SYSTEM"] + int(chunk.get("ecutwfc")) + + def set_encut(self, encut): + """ + MUTATES this QESpec object with the provided planewave + energy cutoff. + """ + chunk = self.dict["&SYSTEM"] + chunk["ecutwfc"] = encut + + def get_k_points(self): + """ + Assuming automatic k-point generation, + Returns a list of integers giving the number of k-points + """ + pass + + def set_k_points(self, kpts): + """ + Assuming automatic k-point generation, + MUTATES this QESpec with the provided k-point numbers + """ + pass + + @staticmethod + def parse_file(file): + """ + Given a filepath (str) containing the simulation input + parameters, constructs a corresponding QESpec object. + """ + active = None + qe_dict = {} + with open(file, "r") as f: + lines = f.readlines() + for line in lines: + + if len(line) == 0: + continue + if line == "/": + continue + + token_line = False + for t in QESpec.tokens: + if t in line: + if "&" in t: + active = {} + qe_dict[t] = active + else: + active = [] + qe_dict[t] = active + args = line.split(" ") + if len(args) > 1: + active.append(args[1]) + token_line = True + if token_line + continue + + if "=" in line: + parts = line.split("=") + active[parts[0]] = parts[1] + else: + active.append(line) + + return QESpec(qe_dict) + + def write_to_file(self, dest): + """ + Given a destination filepath (str), writes the appropriate + input file corresponding to this QESpec. + """ + with open(dest, "w") as f: + for token in QESpec.tokens: + if not token in self.dict: + continue + f.write(token + "\n") + vals = self.dict[token] + if "&" in token: + f.writelines(map(lambda val : val[0] + "=" + val[1] + "\n", vals.items)) + f.write("/\n") + else: + f.writelines(vals) + f.write("\n") + + + + diff --git a/dmrdjenovich/simulation/Simulation.py b/dmrdjenovich/simulation/Simulation.py index 73f88f88..908c8be1 100644 --- a/dmrdjenovich/simulation/Simulation.py +++ b/dmrdjenovich/simulation/Simulation.py @@ -4,10 +4,66 @@ class Simulation(Executable): """ Class that automatically handles the details of a simulation task. + 1) Creates the simulation directory & input files + 2) Runs the simulation executable + 3) Processes the output files """ - def get_resources(): - pass + def __init__(self, rsx, dir, setup, run, process): + self.dir = dir + self.rsx = rsx + self.setup = setup + self.run = run + self.process = process - def exec(envr): - pass + @staticmethod + def construct_default(dir, spec): + """ + Creates a default simulation with the given + specification to run in the given directory + """ + if isinstance(spec, QESpec): + return Simulation(dir, QESetup(dir, spec), QERun(dir, spec), QEProcess(dir)) + else: + return None + + @staticmethod + def construct_override(dir, spec, setup, run, process): + """ + Creates a simulation with custom setup, run, + and / or process with the given specification + to run in the given directory. + """ + if isinstance(spec, QESpec): + if setup is None: + setup = QESetup(dir, spec) + if run is None: + run = QERun(dir, spec) + if process is None: + process = QEProcess(dir, spec) + return Simulation(setup, run, process) + else: + return None + + def get_resources(self): + """ + Returns the minimum computational resources + required to run this simulation. + """ + return self.rsx + + def exec(self, envr): + """ + Executes this simulation given the computational + resources passed in. + """ + if not self.setup.exec(envr): + print("Error detected in setup: " + self.dir) + return False + if not self.run.exec(envr): + print("Error detected in run: " + self.dir) + return False + if not self.process.exec(envr): + print("Error detected in process: " + self.dir) + return False + return True From 2c72a8593064460a22d4e1ecaa96deca056c4f4f Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Fri, 9 Sep 2022 16:20:30 -0700 Subject: [PATCH 04/21] fleshing out an initial implementation --- dmrdjenovich/.DS_Store | Bin 6148 -> 6148 bytes dmrdjenovich/simulation/QEAnalysis.py | 21 +++++++--- dmrdjenovich/simulation/QEProcess.py | 57 ++++++++++++++++++++++++-- 3 files changed, 69 insertions(+), 9 deletions(-) diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store index 4293cd454a585d9e1c3db591b8b422ed2e73335c..326fdaa5b2b91098d9ef9948d0e8907752c3c10f 100644 GIT binary patch delta 24 fcmZoMXffE}z{YNAZm6SRXgGN#i^Jx2wpu{|S8@jf delta 16 XcmZoMXffE}z&3dii~Htwwpu{|GQ9<@ diff --git a/dmrdjenovich/simulation/QEAnalysis.py b/dmrdjenovich/simulation/QEAnalysis.py index 394394da..2b92e2de 100644 --- a/dmrdjenovich/simulation/QEAnalysis.py +++ b/dmrdjenovich/simulation/QEAnalysis.py @@ -1,9 +1,20 @@ -# File containing analysis tools that can be employed to analyze -# the raw output of a QuantumEspresso run. +import xml.etree.ElementTree as ET -def get_final_energy(output) +class QEAnalysis: """ - Given the output file of a QE run, returns the final energy + Class containing standard methods for processing the output + of a Quantum Espresso simulation. """ - pass + + def __init__(self, src): + self.root = ET.parse(src).getroot() + + def get_energy(self): + """ + Returns an array of energies, each corresponding to an + ionic relaxation step in order of initial to final + geometry. + """ + raw = self.root.findAll("step/total_energy/etot") + return [float(x.text) for x in raw] diff --git a/dmrdjenovich/simulation/QEProcess.py b/dmrdjenovich/simulation/QEProcess.py index eceaa8f5..dab5eab5 100644 --- a/dmrdjenovich/simulation/QEProcess.py +++ b/dmrdjenovich/simulation/QEProcess.py @@ -1,4 +1,6 @@ -from computing import Executable +from computing import Executable, Resources +import xml.etree.ElementTree as ET +import os class QEProcess(Executable): """ @@ -18,8 +20,55 @@ class QEProcess(Executable): from QEAnalysis.py for custom results parsing. """ - def get_resources(): - pass + req_resources = Resources(0, 1) + + def __init__(self, dir, spec): + self.dir = dir + self.spec = spec + self.error_state = QEError.NO_ERROR + self.stop_flag = False + self.return_flag = False + + def get_dir(self): + return self.dir + + def get_spec(self): + return self.spec + + def get_resources(self): + return QEProcess.req_resources def exec(envr): - pass + if not os.path.isdir(self.dir): + self.handle_error(QEError.SIM_DIR_DOES_NOT_EXIST) + if self.stop_flag: + return self.return_flag + + f_target = os.join(self.dir, + self.spec.dict["&CONTROL"].get("prefix", "pwscf") + .xml) + if not os.path.exists(f_target): + self.handle_error(QEError.UNABLE_TO_READ_OUTPUT) + if self.stop_flag: + return self.return_flag + + QEAnalysis analysis = QEAnalysis(f_target) + get_results(analysis) + + self.error_state = QEError.NO_ERROR + return True + + def get_results(self, analysis): + """ + Method stub meant to be overridden for custom analysis steps. + """ + return + + def handle_error(self, error): + self.error_state = error + if error == QEError.SIM_DIR_DOES_NOT_EXIST: + print("Fatal Error: Sim Directory not found.") + print(self.dir) + self.stop_flag = True + self.return_flag = False + return + From 7a5de691f4f8829f0c73245e9c16348ddc66d9bf Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Mon, 12 Sep 2022 09:51:44 -0700 Subject: [PATCH 05/21] First pass implementation of Quantum Espresso input parsing. --- dmrdjenovich/.DS_Store | Bin 6148 -> 6148 bytes dmrdjenovich/simulation/QESpec.py | 234 ++++++++++++++++++++++++++++-- 2 files changed, 224 insertions(+), 10 deletions(-) diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store index 326fdaa5b2b91098d9ef9948d0e8907752c3c10f..f00d3721556fbd5ffcf76450f5c507867eed83a2 100644 GIT binary patch delta 52 zcmZoMXffDunw4?qWIdKb9?9xzLqj7&9R)*EqsgmSq#3&>A7hbc?3uiVO=9yLwk*cY I>>Pjj0k>ihc>n+a delta 37 tcmZoMXffDunsu@+ODVghxuK4Nq2c6}EDn=5u!(M-%a+BsnT_KgKLF(L3*`U+ diff --git a/dmrdjenovich/simulation/QESpec.py b/dmrdjenovich/simulation/QESpec.py index bf8e56f4..fba86971 100644 --- a/dmrdjenovich/simulation/QESpec.py +++ b/dmrdjenovich/simulation/QESpec.py @@ -1,3 +1,5 @@ +import math +import numpy as np class QESpec: """ @@ -27,16 +29,213 @@ def clone(self): copy[token] = self.dict[token].copy() return QESpec(copy) + def get_lattice_type(self): + """ + Returns the type of lattice specification used for this + simulation, an integer code. + """ + return int(self.dict["&SYSTEM"].get("ibrav", 0)) + def get_lattice(self): + """ + Returns the generators of the lattice used for this simulation + as column vectors of 2-dimensional array. + Units are in angstroms ALWAYS + """ + BOHR_CONVERSION = 0.529177 + cell_type = int(self.dict["&SYSTEM"].get("ibrav", 0)) + cell_dim_1 = self.dict["&SYSTEM"].get("celldm(1)", None) + + if cell_type == 0: + SRC = self.dict.get("CELL_PARAMETERS", None) + if SRC is None: + raise Exception("Unable to parse lattice.") + if cell_dim_1 == "A": + factor = 1 + elif cell_dim_1 is not None: + factor = BOHR_CONVERSION*float(cell_dim_1) + else: + factor = BOHR_CONVERSION + if SRC[0] == "bohr": + factor = BOHR_CONVERSION + elif SRC[0] == "angstrom": + factor = 1 + generators = [] + generators.append([float(x)*factor for x in SRC[1].strip().split(" ")]) + generators.append([float(x)*factor for x in SRC[2].strip().split(" ")]) + generators.append([float(x)*factor for x in SRC[3].strip().split(" ")]) + return np.transpose(generators) + + if cell_dim_1 is None or cell_dim_1 == "A": + A = float(self.dict["&SYSTEM"]["A"]) + B = float(self.dict["&SYSTEM"]["B"]) + C = float(self.dict["&SYSTEM"]["C"]) + cell_dim_1 = A + cell_dim_2 = B/A + cell_dim_3 = C/A + cell_dim_4 = float(self.dict["&SYSTEM"]["cosAB"]) + cell_dim_5 = float(self.dict["&SYSTEM"]["cosAC"]) + cell_dim_6 = float(self.dict["&SYSTEM"]["cosBC"]) + elif cell_type != 0: + cell_dim_1 = float(cell_dim_1)*BOHR_CONVERSION + cell_dim_2 = float(self.dict["&SYSTEM"].get("celldm(2)", -1)) + cell_dim_3 = float(self.dict["&SYSTEM"].get("celldm(3)", -1)) + cell_dim_4 = float(self.dict["&SYSTEM"].get("celldm(4)", -1)) + cell_dim_5 = float(self.dict["&SYSTEM"].get("celldm(5)", -1)) + cell_dim_6 = float(self.dict["&SYSTEM"].get("celldm(6)", -1)) + else: + raise Exception("Unable to parse lattice") + + if cell_type == 1: + # SIMPLE CUBIC + a = cell_dim_1 + return [[a, 0, 0],[0, a, 0],[0, 0, a]] + if cell_type == 2: + # FACE-CENTERED-CUBIC + a = cell_dim_1 / 2 + return [[-a, 0, -a],[0, a, a],[a, a, 0]] + if cell_type == 3: + # BODY-CENTERED-CUBIC + a = cell_dim_1 / 2 + return [[a, -a, -a],[a, a, -a],[a, a, a]] + if cell_type == -3: + # BODY-CENTERED-CUBIC + a = cell_dim_1 / 2 + return [[-a, a, a],[a, -a, a],[a, a, -a]] + if cell_type == 4: + # PRIMITIVE-HEXAGONAL-TRIGONAL + a = cell_dim_1 + r = cell_dim_3 + return [[a, -a/2, 0],[0, a*sqrt(3)/2, 0],[0, 0, a*r]] + if cell_type == 5: + # RHOMBOHEDRAL-TRIGONAL + a = cell_dim_1 + c = cell_dim_4 + tx = sqrt((1-c)/2) + ty = sqrt((1-c)/6) + tz = sqrt((1+2c)/3) + return [[a*tx, 0, -a*tx],[-a*ty, 2*a*ty, -a*ty],[a*tz, a*tz, a*tz]] + if cell_type == -5: + # RHOMBOHEDRAL-TRIGONAL + a = cell_dim_1 / sqrt(3) + c = cell_dim_4 + tx = sqrt((1-c)/2) + ty = sqrt((1-c)/6) + tz = sqrt((1+2c)/3) + u = tz - 2*sqrt(2)*ty + v = tz + sqrt(2)*ty + return [[a*u, a*v, a*v], [a*v, a*u, a*v], [a*v, a*v, a*u]] + if cell_type == 6: + # PRIMITIVE-TETRAGONAL + a = cell_dim_1 + r = cell_dim_3 + return [[a, 0, 0], [0, a, 0], [0, 0, a*r]] + if cell_type == 7: + # BODY-CENTERED-TETRAGONAL + a = cell_dim_1 / 2 + r = cell_dim_3 + return [[a, a, -a], [-a, a, -a], [a*r, a*r, a*r]] + if cell_type == 8: + # PRIMITIVE-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a, 0, 0], [0, a*r1, 0], [0, 0, a*r2]] + if cell_type == 9: + # BASE-CENTERED-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a/2, -a/2, 0], [a*r1/2, a*r1/2, 0], [0, 0, a*r2]] + if cell_type == -9: + # BASE-CENTERED-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a/2, a/2, 0], [-a*r1/2, a*r1/2, 0], [0, 0, a*r2]] + if cell_type == 91: + # BASE-CENTERED-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a, 0, 0], [0, a*r1/2, a*r1/2], [0, -a*r2/2, a*r2/2]] + if cell_type == 10: + # FACE-CENTERED-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a/2, a/2, 0], [0, a*r1/2, a*r1/2], [a*r2/2, 0, a*r2/2]] + if cell_type == 11: + # BODY-CENTERED-ORTHORHOMBIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + return [[a/2, a*r1/2, a*r2/2], [-a/2, a*r1/2, a*r2/2], [-a/2, -a*r1/2, a*r2/2]] + if cell_type == 12: + # PRIMITIVE-MONOCLINIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + angle = math.acos(cell_dim_4) + return [[a, a*r1*math.cos(angle), 0], [0, a*r1*math.sin(angle), 0], [0, 0, a*r2]] + if cell_type == -12: + # PRIMITIVE-MONOCLINIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + angle = math.acos(cell_dim_5) + return [[a, 0, a*r2*math.cos(angle)], [0, a*r1, 0], [0, 0, a*r2*math.sin(angle)]] + if cell_type == 13: + # BASE-CENTERED-MONOCLINIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + angle = math.acos(cell_dim_4) + return [[a/2, a*r1*math.cos(angle), a/2], [0, a*r1*math.sin(gamma), 0], [-a*r2/2, 0, a*r2/2]] + if cell_type == -13: + # BASE-CENTERED-MONOCLINIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + angle = math.acos(cell_dim_5) + return [[a/2, -a/2, a*r2*math.cos(angle)], [a*r1/2, a*r1/2, 0], [0, 0, a*r2*math.sin(angle)]] + if cell_type == 14: + # TRICLINIC + a = cell_dim_1 + r1 = cell_dim_2 + r2 = cell_dim_3 + alpha = math.acos(cell_dim_4) + beta = math.acos(cell_dim_5) + gamma = math.acos(cell_dim_6) + return [[a, a*r1*math.cos(gamma), a*r2*math.cos(beta)], + [0, a*r1*math.sin(gamma), a*r2*(math.cos(alpha) - math.cos(beta)*math.cos(gamma))/math.sin(gamma)], + [0, 0, a*r2*sqrt(1 + 2*math.cos(alpha)*math.cos(beta)*math.cos(gamma) - math.cos(alpha**2 - math.cos(beta)**2 - math.cos(gamma)**2)/math.sin(gamma))]] + + def set_lattice(self, generators): + """ + Sets the generators of the lattice used for this simulation + passed in as column vectors of a 2-dimensional array. + Units are in angstroms ALWAYS + """ + self.dict["&SYSTEM"]["ibrav"] = "0" + self.dict["&SYSTEM"]["celldm(1)"] = "A" + build = [] + self.dict["CELL_PARAMETERS"] = build + build[0] = "angstrom" + for i in range(0, len(generators)): + for j in range(0, len(generators)): + build[i] += str(generators[j][i]) + " " + + def get_species(self): pass - def set_lattice(self, lattice): + def set_species(self, species): pass - def get_basis(self): + def get_positions(self): pass - def set_basis(self, basis): + def set_positions(self, basis) pass def get_encut(self): @@ -45,7 +244,7 @@ def get_encut(self): QESpec object. """ chunk = self.dict["&SYSTEM"] - int(chunk.get("ecutwfc")) + float(chunk.get("ecutwfc")) def set_encut(self, encut): """ @@ -60,14 +259,23 @@ def get_k_points(self): Assuming automatic k-point generation, Returns a list of integers giving the number of k-points """ - pass + SRC = self.dict["K_POINTS"] + if SRC[0] != "automatic": + raise Exception("Parsing of these kpoints not yet implemented") + return [int(x) for x in SRC[1].strip().split(" ")] def set_k_points(self, kpts): """ Assuming automatic k-point generation, MUTATES this QESpec with the provided k-point numbers """ - pass + build = [] + self.dict["K_POINTS"] = build + build[0] = "automatic" + build[1] = "" + for kpt in kpts: + build[1] += str(kpt) + " " + build[1].trim() @staticmethod def parse_file(file): @@ -117,16 +325,22 @@ def write_to_file(self, dest): """ with open(dest, "w") as f: for token in QESpec.tokens: - if not token in self.dict: + if not token in self.dict.keys(): continue - f.write(token + "\n") vals = self.dict[token] if "&" in token: + f.write(token + "\n") f.writelines(map(lambda val : val[0] + "=" + val[1] + "\n", vals.items)) f.write("/\n") else: - f.writelines(vals) - f.write("\n") + if " " not in vals[0]: + f.write(token + " " + vals[0] + "\n") + f.writelines(vals[1:]) + f.write("\n") + else: + f.write(token + "\n") + f.writelines(vals) + f.write("\n") From c4a4cd8aba04d90578d1cdab15da7d2511198dc4 Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Mon, 12 Sep 2022 10:18:24 -0700 Subject: [PATCH 06/21] Adding support code for crystallography tasks --- dmrdjenovich/.DS_Store | Bin 6148 -> 8196 bytes dmrdjenovich/crystal/__init__.py | 0 dmrdjenovich/crystal/reciprocal.py | 14 ++++ dmrdjenovich/crystal/voronoi.py | 124 +++++++++++++++++++++++++++++ 4 files changed, 138 insertions(+) create mode 100644 dmrdjenovich/crystal/__init__.py create mode 100644 dmrdjenovich/crystal/reciprocal.py create mode 100644 dmrdjenovich/crystal/voronoi.py diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store index f00d3721556fbd5ffcf76450f5c507867eed83a2..3086b75ce08427dd265fb7f7bafcf92af25f9a02 100644 GIT binary patch delta 303 zcmZoMXmOBWU|?W$DortDU;r^WfEYvza8E20o2aMAD6}zPH}hr%jz7$c**Q2SHn1=X zO-^7H+pNUW$;i*nkjzlTP{~ltP{NSNkTdxJ>xp_av7B_n;N<+=0-%{NfTkih-^C>< zCqD@&&GAcp-iEX3M;w7{3{@#as4B=%AY|RXos63e ygjX|8EZex4or6P=8K@En1h|2OD@fDE!tczJ`DHvoMldizj04%gusNP*4l@8~LK7AM diff --git a/dmrdjenovich/crystal/__init__.py b/dmrdjenovich/crystal/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/dmrdjenovich/crystal/reciprocal.py b/dmrdjenovich/crystal/reciprocal.py new file mode 100644 index 00000000..68735fa8 --- /dev/null +++ b/dmrdjenovich/crystal/reciprocal.py @@ -0,0 +1,14 @@ +import numpy as np + +def get_reciprocal(lattice): + """ + Given an input lattice as a matrix with column vectors + corresponding to lattice generators, returns its + corresponding reciprocal lattice generators as column + vectors in another matrix. + """ + raw = np.linalg.inv(np.transpose(lattice))*2*np.pi + out = list(raw) + for i in range(0, len(out)): + out[i] = list(out[i]) + return out diff --git a/dmrdjenovich/crystal/voronoi.py b/dmrdjenovich/crystal/voronoi.py new file mode 100644 index 00000000..281d53e4 --- /dev/null +++ b/dmrdjenovich/crystal/voronoi.py @@ -0,0 +1,124 @@ +import sys +import numpy as np + +class Voronoi: + """ + Class to enable the construction of an obtuse superbasis + and a wigner seitz cell for any given 3D lattice. + """ + + _tol = 1E-7 + + @staticmethod + def get_voronoi(lattice): + """ + Given a lattice defined by 3 generating vectors, + returns the 7 distinct non-zero voronoi vectors + in the L/2L equivalence class. + The 7 vectors returned and their inverses are + guaranteed to be sufficient to define a wigner + seitz cell for the lattice. + + Generating vectors are column vectors of the given + argument. + + Returns the 7 vectors as column vectors. + """ + lattice = np.transpose(lattice) + if lattice is None or isinstance(lattice, list) or len(lattice) != 3: + raise ValueError("Expecting a 3-vector basis") + oSBasis = np.transpose(Voronoi.obtuse_superbasis(lattice)) + to_return = [oSBasis[0], oSBasis[1], oSBasis[2], oSBasis[3], + [oSBasis[0][i] + oSBasis[1][i] for i in range(0, 3)], + [oSBasis[0][i] + oSBasis[2][i] for i in range(0, 3)], + [oSBasis[0][i] + oSBasis[3][i] for i in range(0, 3)]] + return np.transpose(to_return) + + @staticmethod + def obtuse_basis(lattice): + """ + Given a lattice defined by 3 generating vectors, + returns an obtuse basis for the lattice given by + its three shortest vectors. + + Generating vectors are column vectors of the given + argument. + + Returns the 3 vectors as column vectors. + """ + to_return = [None]*3 + pool = np.transpose(Voronoi.obtuse_superbasis(lattice)) + max = -1 + max_val = 0 + for i in range(0, len(pool)): + val = sum(pool[i][x]**2 for x in range(0, len(pool[i]))) + if val > max_val: + max = i + max_val = val + j = 0 + for i in range(0, len(pool)): + if i == max: + continue + to_return[j] = pool[i] + j += 1 + return np.transpose(to_return) + + @staticmethod + def obtuse_superbasis(lattice): + """ + Given a lattice defined by 3 generating vectors, + returns an obtuse superbasis for the lattice. + + Generating vectors are column vectors of the given + argument. + + Returns the 4 vectors as colunmn vectors. + """ + if len(lattice) != 3: + raise Exception("Voronoi reduction only implemented for 3D lattices") + lattice = np.transpose(lattice) + temp = [None]*(len(lattice)+1) + sum = [0]*3 + for i in range(0, len(lattice)): + temp[i+1] = lattice[i] + for j in range(0, 3): + sum[j] -= lattice[i][j] + is_obtuse = False + while not is_obtuse: + is_obtuse = True + for i in range(0, len(temp)): + if not is_obtuse: + break + for j in range(i + 1, len(temp)): + if not is_obtuse: + break + test = sum((temp[i][k]*temp[j][k] for k in range(0, 3))) + if Voronoi.double_equal(test, 0, Voronoi._tol): + continue + if test > 0: + is_obtuse = False + cache = temp[0] + temp[0] = temp[i] + temp[i] = cache + cache = temp[2] + temp[2] = temp[j] + temp[j] = cache + temp[1] = [temp[1][k] + temp[0][k] for k in range(0, 3)] + temp[3] = [temp[3][k] + temp[0][k] for k in range(0, 3)] + temp[0] = [-temp[0][k] for k in range(0, 3)] + return np.transpose(temp) + + @staticmethod + def double_equal(d1, d2): + """ + Custom double equals method based on a tolerance + specified in the class. + """ + if d1 == 0 or d2 == 0: + return abs(d1) < Voronoi._tol and abs(d2) < Voronoi._tol + if abs(d2) < 1.0 and abs(d1) > abs(d2)*sys.float_info.max: + return False + if abs(d2) > 1.0 and abs(d1) < abs(d2)*sys.float_info.min: + return False + return ((1 - Voronoi._tol) < (d1 / d2)) and ((d1 / d2) < (1 + Voronoi._tol)) + From 8fded2bb1103c5346ff124c98de09871f37c694d Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Tue, 13 Sep 2022 11:38:22 -0700 Subject: [PATCH 07/21] Preliminary implementation checkmark. --- dmrdjenovich/.DS_Store | Bin 8196 -> 8196 bytes dmrdjenovich/Convergence.py | 102 +- dmrdjenovich/EnergyConvergence.py | 22 + dmrdjenovich/example/.DS_Store | Bin 0 -> 6148 bytes .../example/static-beta-tin/.DS_Store | Bin 0 -> 6148 bytes .../static-beta-tin/Si.pbe-rrkj.UPF.txt | 2041 +++++++++++++++++ .../beta_relax.save/Si.pbe-rrkj.UPF.txt | 2041 +++++++++++++++++ .../beta_relax.save/charge-density.dat | Bin 0 -> 21088 bytes .../beta_relax.save/data-file-schema.xml | 475 ++++ .../static-beta-tin/beta_relax.save/wfc1.dat | Bin 0 -> 19640 bytes .../static-beta-tin/beta_relax.save/wfc2.dat | Bin 0 -> 19844 bytes .../static-beta-tin/beta_relax.save/wfc3.dat | Bin 0 -> 18620 bytes .../static-beta-tin/beta_relax.save/wfc4.dat | Bin 0 -> 18620 bytes .../example/static-beta-tin/beta_relax.xml | 475 ++++ .../example/static-beta-tin/input.txt | 31 + .../example/static-beta-tin/output.txt | 251 ++ .../static-diamond-cubic/Si.pbe-rrkj.UPF.txt | 2041 +++++++++++++++++ .../diamond_relax.save/Si.pbe-rrkj.UPF.txt | 2041 +++++++++++++++++ .../diamond_relax.save/charge-density.dat | Bin 0 -> 46008 bytes .../diamond_relax.save/data-file-schema.xml | 829 +++++++ .../diamond_relax.save/wfc1.dat | Bin 0 -> 13952 bytes .../diamond_relax.save/wfc2.dat | Bin 0 -> 16156 bytes .../diamond_relax.save/wfc3.dat | Bin 0 -> 15852 bytes .../static-diamond-cubic/diamond_relax.xml | 829 +++++++ .../example/static-diamond-cubic/input.txt | 26 + .../example/static-diamond-cubic/output.txt | 251 ++ dmrdjenovich/simulation/QEProcess.py | 4 +- dmrdjenovich/simulation/QERun.py | 2 +- dmrdjenovich/simulation/QESpec.py | 52 +- dmrdjenovich/simulation/Simulation.py | 4 +- 30 files changed, 11507 insertions(+), 10 deletions(-) create mode 100644 dmrdjenovich/EnergyConvergence.py create mode 100644 dmrdjenovich/example/.DS_Store create mode 100644 dmrdjenovich/example/static-beta-tin/.DS_Store create mode 100644 dmrdjenovich/example/static-beta-tin/Si.pbe-rrkj.UPF.txt create mode 100644 dmrdjenovich/example/static-beta-tin/beta_relax.save/Si.pbe-rrkj.UPF.txt create mode 100644 dmrdjenovich/example/static-beta-tin/beta_relax.save/charge-density.dat create mode 100644 dmrdjenovich/example/static-beta-tin/beta_relax.save/data-file-schema.xml create mode 100644 dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc1.dat create mode 100644 dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc2.dat create mode 100644 dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc3.dat create mode 100644 dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc4.dat create mode 100644 dmrdjenovich/example/static-beta-tin/beta_relax.xml create mode 100644 dmrdjenovich/example/static-beta-tin/input.txt create mode 100644 dmrdjenovich/example/static-beta-tin/output.txt create mode 100644 dmrdjenovich/example/static-diamond-cubic/Si.pbe-rrkj.UPF.txt create mode 100644 dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/Si.pbe-rrkj.UPF.txt create mode 100644 dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/charge-density.dat create mode 100644 dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/data-file-schema.xml create mode 100644 dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc1.dat create mode 100644 dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc2.dat create mode 100644 dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc3.dat create mode 100644 dmrdjenovich/example/static-diamond-cubic/diamond_relax.xml create mode 100644 dmrdjenovich/example/static-diamond-cubic/input.txt create mode 100644 dmrdjenovich/example/static-diamond-cubic/output.txt diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store index 3086b75ce08427dd265fb7f7bafcf92af25f9a02..88f681b9e8b16c29bb9345f8c60d04543314a67f 100644 GIT binary patch delta 266 zcmZp1XmOa}&nU4mU^hRb#N-4)vB|px8`(|GEOitNEhe88c9@(jD7^WPfITBn&>Sw< zB(#p7ogtN>f+3M1m!W_mhanYRBZmA$A<;+_9l7}~E=f80Nem1O99>@$YOkjsaRjo_ w%+1YDAwt#U|3ad?D5g(V6kZB*^X9X{e2g2*mN9N-m-xmq`Hi4In#^KG0MlVgumAu6 delta 121 zcmZp1XmOa}&nUDpU^hRb(BwoxF`lII;)0}{{3Hejh8>gj1PZw&s;dnR%q(;iEG#Fl z7LaD_nw%gc&)5x8y!o$yJtMoJk)e))q3PsR0uGa#h1N~pCNd30Y_jON$xmb?H&zHU OZ)TVH# self.thresh: + self.next_k() + sim_next = self.next_executable() + if not sim_next.exec(envr): + print("Error encountered in simulation.") + return False + + def next_executable(self): + self.spec.set_k_points(self.k) + process = Convergence.CustomProcess(self.dir, self.spec, self) + sim = Simulation.construct_override(self.dir, self.spec, self.rsx, None, None, process) + return sim + + def next_k(self): + last_k = self.ks[len(self.ks) - 1] + if self.homogeneous_k: + self.k = [x + 1 for x in last_k] + else: + lin_density = [last_k[i]/self.r_lengths[i] for i in range(0, len(last_k))] + choice = lin_density.index(min(lin_density)) + self.k = [x for x in last_k] + self.k[choice] += 1 + + class CustomProcess(QEProcess): + def __init__(self, dir, spec, parent): + super(QEProcess, self).__init__(dir, spec) + self.parent = parent + def get_results(self, analysis): + outcome = parent.get_results(analysis) + parent.ks.append(parent.k) + parent.values.append(outcome) + return outcome diff --git a/dmrdjenovich/EnergyConvergence.py b/dmrdjenovich/EnergyConvergence.py new file mode 100644 index 00000000..2946cf0c --- /dev/null +++ b/dmrdjenovich/EnergyConvergence.py @@ -0,0 +1,22 @@ + +class EnergyConvergence(Convergence): + """ + Class responsible for running a series of + Simulations to do a energy convergence test + for a given material system. + """ + + INPUT_NAME = "input.txt" + + def __init__(self, dir, encut, rsx, meta=None, obtusify=True, homogeneous_k=False): + """ + Sets up a convergence test in the specified + directory, using the provided QESpec, and + a metadata string for logging purposes. + """ + super(Convergence, self).__init__(dir, encut, rsx, meta=meta, obtusify=obtusify, homogeneous_k=homogeneous_k) + + @abstractmethod + def get_results(self, analysis): + energies = analysis.get_energy() + return energies[len(energies) - 1] diff --git a/dmrdjenovich/example/.DS_Store b/dmrdjenovich/example/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..e125220fe136498bfb4bfba692d581d179ae6f09 GIT binary patch literal 6148 zcmeH~-A)rh6vxj%k!cB`7Z~tv62o1Mt!OJDCYyp6-Vv9`1)8$UHnL$mL%LfVttESp zPoPiYEBFBVI-D~ztNO8Re=vUWofGe4LWY|y7!bF7_`87OC z;xwyPzq7gd!or)28~9wA|7wnhr=Sjd;j6~ z%hqYqk?O*5Ww;G#TedoqPgwcQXTI~hGEwp^M$#;+6Hp>V5kLnNNQe;4G4ybwLtt0% zd>i5UF~Y-3ytG`p0nlEMos0qf1z106ZEiJ?R=qk&Yi*RHW=;s_cusi-EE*((M!>DVu9oM$yRYSMw(%LlVhX7+}{^wV*Ep~HcBMqTL$ zI0DxR%$sJJ&j07XzW-lOaxF)|5x7+ZSYg-SZQ>`{vvum@=&Tj!N9be}mmAe7SlHuO gSLi5SN7sg9f-0z<)!Zodpt&CbjlmU;z&|B$2|c=>%m4rY literal 0 HcmV?d00001 diff --git a/dmrdjenovich/example/static-beta-tin/.DS_Store b/dmrdjenovich/example/static-beta-tin/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..03d89cc1b24c0244627aa0c196a07a7a82afdabf GIT 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/dev/null +++ b/dmrdjenovich/example/static-beta-tin/beta_relax.save/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 2.500 2.600 0.000000 +3P 0 1 2.00 2.500 2.600 0.000000 +Generation configuration: not available. + + + + + +1.770537269050000e-4 1.797295513200000e-4 1.824458156420000e-4 1.852031310430000e-4 +1.880021179300000e-4 1.908434060860000e-4 1.937276348130000e-4 1.966554530760000e-4 +1.996275196450000e-4 2.026445032490000e-4 2.057070827210000e-4 2.088159471540000e-4 +2.119717960560000e-4 2.151753395060000e-4 2.184272983160000e-4 2.217284041890000e-4 +2.250793998890000e-4 2.284810394030000e-4 2.319340881150000e-4 2.354393229750000e-4 +2.389975326770000e-4 2.426095178310000e-4 2.462760911500000e-4 2.499980776290000e-4 +2.537763147300000e-4 2.576116525730000e-4 2.615049541240000e-4 2.654570953930000e-4 +2.694689656280000e-4 2.735414675170000e-4 2.776755173910000e-4 2.818720454280000e-4 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+ 6.941200000000000e-2 + 7.259297370910645e-2 + + + + diff --git a/dmrdjenovich/example/static-beta-tin/input.txt b/dmrdjenovich/example/static-beta-tin/input.txt new file mode 100644 index 00000000..563b4579 --- /dev/null +++ b/dmrdjenovich/example/static-beta-tin/input.txt @@ -0,0 +1,31 @@ +&control +calculation='scf' +outdir='.' +prefix='beta_relax' +pseudo_dir='.' +tprnfor=.true., +tstress=.true. +/ +&system +ibrav=7, +celldm(1)=8.851118, +celldm(3)=0.450000, +nat=2, +ntyp=1, +ecutwfc=11.024792647423613, +occupations='smearing' +smearing='gaussian' +degauss=1.0E-4, +nbnd=12 +/ +&electrons +conv_thr=1.0E-6, +mixing_beta=0.4 +/ +ATOMIC_SPECIES +Si 28.085000 Si.pbe-rrkj.UPF.txt +ATOMIC_POSITIONS crystal +Si 0.000000 0.000000 0.000000 +Si 0.500000 0.250000 -0.250000 +K_POINTS automatic +2 2 2 0 0 0 \ No newline at end of file diff --git a/dmrdjenovich/example/static-beta-tin/output.txt b/dmrdjenovich/example/static-beta-tin/output.txt new file mode 100644 index 00000000..6b4f100c --- /dev/null +++ b/dmrdjenovich/example/static-beta-tin/output.txt @@ -0,0 +1,251 @@ + + Program PWSCF v.6.4.1 starts on 30Nov2019 at 0:10:20 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Reading input from /Users/david/Library/Mobile Documents/com~apple~CloudDocs/MSE 215/DFT/convergeBeta/(2,150)/input.txt + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 143 143 81 749 749 303 + + + + bravais-lattice index = 7 + lattice parameter (alat) = 8.8511 a.u. + unit-cell volume = 156.0188 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 12 + kinetic-energy cutoff = 11.0248 Ry + charge density cutoff = 44.0992 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.4000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) + + celldm(1)= 8.851118 celldm(2)= 0.000000 celldm(3)= 0.450000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.500000 -0.500000 0.225000 ) + a(2) = ( 0.500000 0.500000 0.225000 ) + a(3) = ( -0.500000 -0.500000 0.225000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 -1.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 2.222222 ) + b(3) = ( -1.000000 0.000000 2.222222 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pbe-rrkj.UPF.txt + MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 883 points, 3 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 16 Sym. Ops., with inversion, found ( 8 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.5000000 0.0000000 0.1125000 ) + + number of k points= 4 gaussian smearing, width (Ry)= 0.0001 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 0.0000000 -1.1111111), wk = 1.0000000 + k( 3) = ( 0.5000000 -0.5000000 -2.2222222), wk = 0.5000000 + k( 4) = ( 0.0000000 0.0000000 -2.2222222), wk = 0.2500000 + + Dense grid: 749 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 1.07 MB + + Initial potential from superposition of free atoms + + starting charge 7.99889, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + 4 random wfcs + + total cpu time spent up to now is 0.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.5 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.64E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.34122109 Ry + Harris-Foulkes estimate = -15.34240397 Ry + estimated scf accuracy < 0.02899266 Ry + + iteration # 2 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 3.62E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.34166844 Ry + Harris-Foulkes estimate = -15.34139399 Ry + estimated scf accuracy < 0.00961710 Ry + + iteration # 3 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.20E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.2 secs + + total energy = -15.34187881 Ry + Harris-Foulkes estimate = -15.34189420 Ry + estimated scf accuracy < 0.00010538 Ry + + iteration # 4 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.32E-06, avg # of iterations = 1.8 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 95 PWs) bands (ev): + + -2.6203 9.2121 9.2121 9.5794 13.3692 20.6977 21.9464 21.9464 + 23.1600 32.7740 32.9590 34.0565 + + k = 0.5000 0.0000-1.1111 ( 96 PWs) bands (ev): + + 6.1831 7.3167 10.9711 13.2971 13.7761 14.5153 19.3360 19.8949 + 23.3431 26.2738 26.5455 28.6967 + + k = 0.5000-0.5000-2.2222 ( 90 PWs) bands (ev): + + 0.6330 0.6330 12.2167 12.2167 14.3676 14.3676 25.5282 25.5282 + 30.8365 30.8365 31.4918 31.4918 + + k = 0.0000 0.0000-2.2222 ( 90 PWs) bands (ev): + + 3.0956 3.0956 4.6650 4.6650 24.4242 24.4242 26.3789 26.3789 + 29.1486 29.1486 31.3390 31.3390 + + the Fermi energy is 13.3538 ev + +! total energy = -15.34188856 Ry + Harris-Foulkes estimate = -15.34188858 Ry + estimated scf accuracy < 0.00000068 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = 10.99274640 Ry + hartree contribution = 0.19305120 Ry + xc contribution = -5.29721028 Ry + ewald contribution = -21.23047588 Ry + smearing contrib. (-TS) = -0.00000000 Ry + + convergence has been achieved in 4 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= 761.43 + 0.00173041 0.00000000 -0.00000000 254.55 0.00 -0.00 + 0.00000000 0.00173041 -0.00000000 0.00 254.55 -0.00 + 0.00000000 -0.00000000 0.01206742 0.00 -0.00 1775.18 + + + Writing output data file beta_relax.save/ + + init_run : 0.02s CPU 0.02s WALL ( 1 calls) + electrons : 0.07s CPU 0.07s WALL ( 1 calls) + forces : 0.00s CPU 0.00s WALL ( 1 calls) + stress : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.05s CPU 0.06s WALL ( 5 calls) + sum_band : 0.01s CPU 0.01s WALL ( 5 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 52 calls) + cegterg : 0.05s CPU 0.06s WALL ( 20 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 0.04s CPU 0.04s WALL ( 61 calls) + g_psi : 0.00s CPU 0.00s WALL ( 37 calls) + cdiaghg : 0.01s CPU 0.01s WALL ( 53 calls) + + Called by h_psi: + h_psi:pot : 0.04s CPU 0.04s WALL ( 61 calls) + h_psi:calbec : 0.00s CPU 0.00s WALL ( 61 calls) + vloc_psi : 0.03s CPU 0.03s WALL ( 61 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 61 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 81 calls) + fft : 0.00s CPU 0.00s WALL ( 58 calls) + ffts : 0.00s CPU 0.00s WALL ( 5 calls) + fftw : 0.03s CPU 0.03s WALL ( 1482 calls) + + Parallel routines + + PWSCF : 0.18s CPU 0.19s WALL + + + This run was terminated on: 0:10:20 30Nov2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG diff --git a/dmrdjenovich/example/static-diamond-cubic/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example/static-diamond-cubic/Si.pbe-rrkj.UPF.txt new file mode 100644 index 00000000..f2abcf75 --- /dev/null +++ b/dmrdjenovich/example/static-diamond-cubic/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. 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00000000..f2abcf75 --- /dev/null +++ b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 2.500 2.600 0.000000 +3P 0 1 2.00 2.500 2.600 0.000000 +Generation configuration: not available. + + + + + +1.770537269050000e-4 1.797295513200000e-4 1.824458156420000e-4 1.852031310430000e-4 +1.880021179300000e-4 1.908434060860000e-4 1.937276348130000e-4 1.966554530760000e-4 +1.996275196450000e-4 2.026445032490000e-4 2.057070827210000e-4 2.088159471540000e-4 +2.119717960560000e-4 2.151753395060000e-4 2.184272983160000e-4 2.217284041890000e-4 +2.250793998890000e-4 2.284810394030000e-4 2.319340881150000e-4 2.354393229750000e-4 +2.389975326770000e-4 2.426095178310000e-4 2.462760911500000e-4 2.499980776290000e-4 +2.537763147300000e-4 2.576116525730000e-4 2.615049541240000e-4 2.654570953930000e-4 +2.694689656280000e-4 2.735414675170000e-4 2.776755173910000e-4 2.818720454280000e-4 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-2.500000000000000e-1 -2.500000000000000e-1 + + 2 1 + + + + crystal_symmetry + + 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 + 0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0 + -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + + -2.500000000000000e-1 -2.500000000000000e-1 -2.500000000000000e-1 + + 2 1 + + + + crystal_symmetry + + -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 + + -2.500000000000000e-1 -2.500000000000000e-1 -2.500000000000000e-1 + + 2 1 + + + + + false + 5.512396323711807e0 + 2.204958529484723e1 + + + + 1639 + 1639 + 210 + + -1.000000000000000e0 -1.000000000000000e0 1.000000000000000e0 + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + -1.000000000000000e0 1.000000000000000e0 -1.000000000000000e0 + + + + PBE + + + false + false + false + 0.000000000000000e0 + 0.000000000000000e0 + false + + + -7.766104737365683e0 + 8.473546257494860e-2 + 7.151129921534704e-1 + -3.034919438478408e0 + -2.335847255075522e0 + -7.835342634992964e0 + + + false + false + false + 4 + 8.000000000000000e0 + 8 + true + 1.670935235343877e-1 + + Monkhorst-Pack + + 3 + fixed + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 181 + + -2.234891721140181e-1 1.670934810695326e-1 1.670934833248125e-1 1.670935235343877e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + 5.000000000000000e-1 -5.000000000000000e-1 5.000000000000000e-1 + 210 + + -1.556030618867352e-1 -5.838030809498735e-2 1.283380223755366e-1 1.283380273652811e-1 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + 0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0 + 206 + + -9.704370995830322e-2 -9.704370778461479e-2 7.877367724586525e-2 7.877367897995238e-2 + + + 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 + + + + + 3.209883240645392e-35 3.209883240645392e-35 -3.209883240645392e-35 + -3.209883240645392e-35 -3.209883240645392e-35 3.209883240645392e-35 + + + -3.063337947644426e-4 0.000000000000000e0 0.000000000000000e0 + 0.000000000000000e0 -3.063337947644426e-4 5.421010862427522e-20 + 0.000000000000000e0 5.421010862427522e-20 -3.063337947644426e-4 + + + 0 + + + 1.625800000000000e-1 + 1.687190532684326e-1 + + + 5.554199999999999e-2 + 5.583810806274414e-2 + + + + diff --git a/dmrdjenovich/example/static-diamond-cubic/input.txt b/dmrdjenovich/example/static-diamond-cubic/input.txt new file mode 100644 index 00000000..be417f20 --- /dev/null +++ b/dmrdjenovich/example/static-diamond-cubic/input.txt @@ -0,0 +1,26 @@ +&control +calculation='scf' +outdir='.' +prefix='diamond_relax' +pseudo_dir='.' +tprnfor=.true., +tstress=.true. +/ +&system +ibrav=2, +celldm(1)=11.000000, +nat=2, +ntyp=1, +ecutwfc=11.024792647423613, +/ +&electrons +conv_thr=1.0E-6, +mixing_beta=0.4 +/ +ATOMIC_SPECIES +Si 28.085000 Si.pbe-rrkj.UPF.txt +ATOMIC_POSITIONS crystal +Si 0.000000 0.000000 0.000000 +Si 0.250000 0.250000 0.250000 +K_POINTS automatic +2 2 2 0 0 0 \ No newline at end of file diff --git a/dmrdjenovich/example/static-diamond-cubic/output.txt b/dmrdjenovich/example/static-diamond-cubic/output.txt new file mode 100644 index 00000000..acc33f85 --- /dev/null +++ b/dmrdjenovich/example/static-diamond-cubic/output.txt @@ -0,0 +1,251 @@ + + Program PWSCF v.6.4.1 starts on 30Nov2019 at 0: 8:18 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Reading input from /Users/david/Library/Mobile Documents/com~apple~CloudDocs/MSE 215/DFT/convergeDiamond/(2,150)/input.txt + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 187 187 61 1639 1639 331 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 11.0000 a.u. + unit-cell volume = 332.7500 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 11.0248 Ry + charge density cutoff = 44.0992 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.4000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) + + celldm(1)= 11.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pbe-rrkj.UPF.txt + MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 883 points, 3 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000 + + Dense grid: 1639 G-vectors FFT dimensions: ( 20, 20, 20) + + Estimated max dynamical RAM per process > 1.59 MB + + Initial potential from superposition of free atoms + + starting charge 7.99889, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 8.96E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53399989 Ry + Harris-Foulkes estimate = -15.54456435 Ry + estimated scf accuracy < 0.07876209 Ry + + iteration # 2 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 9.85E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53105558 Ry + Harris-Foulkes estimate = -15.53476647 Ry + estimated scf accuracy < 0.02535267 Ry + + iteration # 3 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 3.17E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53209312 Ry + Harris-Foulkes estimate = -15.53209988 Ry + estimated scf accuracy < 0.00023191 Ry + + iteration # 4 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 2.90E-06, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53220781 Ry + Harris-Foulkes estimate = -15.53220666 Ry + estimated scf accuracy < 0.00000494 Ry + + iteration # 5 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 6.17E-08, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 181 PWs) bands (ev): + + -6.0814 4.5468 4.5468 4.5468 + + k = 0.5000-0.5000 0.5000 ( 210 PWs) bands (ev): + + -4.2342 -1.5886 3.4923 3.4923 + + k = 0.0000-1.0000 0.0000 ( 206 PWs) bands (ev): + + -2.6407 -2.6407 2.1435 2.1435 + + highest occupied level (ev): 4.5468 + +! total energy = -15.53220947 Ry + Harris-Foulkes estimate = -15.53220942 Ry + estimated scf accuracy < 0.00000031 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = 3.37994432 Ry + hartree contribution = 1.43022598 Ry + xc contribution = -4.67169451 Ry + ewald contribution = -15.67068527 Ry + + convergence has been achieved in 5 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -90.13 + -0.00061267 0.00000000 0.00000000 -90.13 0.00 0.00 + 0.00000000 -0.00061267 0.00000000 0.00 -90.13 0.00 + 0.00000000 0.00000000 -0.00061267 0.00 0.00 -90.13 + + + Writing output data file diamond_relax.save/ + + init_run : 0.02s CPU 0.03s WALL ( 1 calls) + electrons : 0.06s CPU 0.06s WALL ( 1 calls) + forces : 0.00s CPU 0.00s WALL ( 1 calls) + stress : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.03s CPU 0.03s WALL ( 6 calls) + sum_band : 0.01s CPU 0.01s WALL ( 6 calls) + v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 45 calls) + cegterg : 0.03s CPU 0.03s WALL ( 18 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 0.03s CPU 0.03s WALL ( 57 calls) + g_psi : 0.00s CPU 0.00s WALL ( 36 calls) + cdiaghg : 0.00s CPU 0.00s WALL ( 51 calls) + + Called by h_psi: + h_psi:pot : 0.03s CPU 0.03s WALL ( 57 calls) + h_psi:calbec : 0.00s CPU 0.00s WALL ( 57 calls) + vloc_psi : 0.03s CPU 0.03s WALL ( 57 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 57 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 72 calls) + fft : 0.01s CPU 0.01s WALL ( 68 calls) + ffts : 0.00s CPU 0.00s WALL ( 6 calls) + fftw : 0.03s CPU 0.03s WALL ( 480 calls) + + Parallel routines + + PWSCF : 0.16s CPU 0.17s WALL + + + This run was terminated on: 0: 8:19 30Nov2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG diff --git a/dmrdjenovich/simulation/QEProcess.py b/dmrdjenovich/simulation/QEProcess.py index dab5eab5..c062e1de 100644 --- a/dmrdjenovich/simulation/QEProcess.py +++ b/dmrdjenovich/simulation/QEProcess.py @@ -51,6 +51,8 @@ def exec(envr): if self.stop_flag: return self.return_flag + # Maybe some future code for checking for errors in stdout ... + QEAnalysis analysis = QEAnalysis(f_target) get_results(analysis) @@ -61,7 +63,7 @@ def get_results(self, analysis): """ Method stub meant to be overridden for custom analysis steps. """ - return + return None def handle_error(self, error): self.error_state = error diff --git a/dmrdjenovich/simulation/QERun.py b/dmrdjenovich/simulation/QERun.py index 15b94a25..41536905 100644 --- a/dmrdjenovich/simulation/QERun.py +++ b/dmrdjenovich/simulation/QERun.py @@ -26,7 +26,7 @@ def get_shell_name(self): return "bash" def get_shell_string(self): - pass + return "echo \"Hello world.\""#"pw.x -in pw.in" def get_std_out(self): return os.join(self.dir, "stdout.txt") diff --git a/dmrdjenovich/simulation/QESpec.py b/dmrdjenovich/simulation/QESpec.py index fba86971..f407e3ea 100644 --- a/dmrdjenovich/simulation/QESpec.py +++ b/dmrdjenovich/simulation/QESpec.py @@ -233,10 +233,56 @@ def set_species(self, species): pass def get_positions(self): - pass + """ + Returns the atomic motif in relative coordinates + of the crystal [[species],[positions]]. + Positions are arranged as column vectors of a + matrix. + """ + SRC = self.dict["ATOMIC_POSITIONS"] + if SRC[0] == "alat": + raise Exception("Not yet implemented.") + if SRC[0] == "crystal_sg": + raise Exception("Not yet implemented.") - def set_positions(self, basis) - pass + species = [] + loc = [] + for i in range(1, len(SRC)): + tokens = SRC[i].strip().split(" ") + species.append(tokens[0]) + loc.append([float(x) for x in tokens[1:]]) + loc = list(np.transpose(loc)) + for i in range(0, len(loc)): + loc[i] = list(loc[i]) + if SRC[0] == "crystal": + return [species, loc] + + mult = np.linalg.inv(self.get_lattice()) + loc = np.matmul(mult, loc) + loc = list(loc) + for i in range(0, len(loc)): + loc[i] = list(loc[i]) + if SRC[0] == "angstrom": + return [species, loc] + BOHR_CONVERSION = 0.529177 + if SRC[0] == "bohr": + for i in range(0, len(loc)): + for j in range(0, len(loc[i])): + loc[i][j] *= BOHR_CONVERSION + return [species, loc] + + def set_positions(self, species, positions) + """ + Sets the atomic motif in relative coordinates + of the crystal, positions are specified as + column vectors. + """ + SRC = [] + self.dict["ATOMIC_POSITIONS"] = SRC + SRC[0] = "crystal" + transp = np.transpose(positions) + for i in range(0, len(species)): + SRC[i+1] = species[i] + " " + " ".join((str(transp[i][x]) for x in range(0, len(transp[i])))) def get_encut(self): """ diff --git a/dmrdjenovich/simulation/Simulation.py b/dmrdjenovich/simulation/Simulation.py index 908c8be1..c5aef83b 100644 --- a/dmrdjenovich/simulation/Simulation.py +++ b/dmrdjenovich/simulation/Simulation.py @@ -28,7 +28,7 @@ def construct_default(dir, spec): return None @staticmethod - def construct_override(dir, spec, setup, run, process): + def construct_override(dir, spec, rsx, setup, run, process): """ Creates a simulation with custom setup, run, and / or process with the given specification @@ -38,7 +38,7 @@ def construct_override(dir, spec, setup, run, process): if setup is None: setup = QESetup(dir, spec) if run is None: - run = QERun(dir, spec) + run = QERun(dir, rsx) if process is None: process = QEProcess(dir, spec) return Simulation(setup, run, process) From 6044684dca6bd2aa1fe62066305fa624a619d69f Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Tue, 13 Sep 2022 11:55:46 -0700 Subject: [PATCH 08/21] file renames --- dmrdjenovich/.DS_Store | Bin 8196 -> 8196 bytes dmrdjenovich/Convergence.py | 10 ++++------ dmrdjenovich/Test.py | 10 ++++++++++ dmrdjenovich/Test.pyc | Bin 0 -> 455 bytes dmrdjenovich/__init__.py | 0 dmrdjenovich/computing/Executable.py | 2 +- dmrdjenovich/computing/Resources.py | 4 ++-- dmrdjenovich/computing/__init__.pyc | Bin 0 -> 108 bytes .../{BExecutable.py => b_executable.py} | 2 +- dmrdjenovich/computing/resources.pyc | Bin 0 -> 846 bytes dmrdjenovich/convergence.pyc | Bin 0 -> 4170 bytes ...gyConvergence.py => energy_convergence.py} | 1 + dmrdjenovich/energy_convergence.pyc | Bin 0 -> 1234 bytes dmrdjenovich/example/.DS_Store | Bin 6148 -> 6148 bytes .../{QEAnalysis.py => qe_analysis.py} | 0 .../simulation/{QEError.py => qe_error.py} | 0 .../{QEProcess.py => qe_process.py} | 2 +- .../simulation/{QERun.py => qe_run.py} | 2 +- .../simulation/{QESetup.py => qe_setup.py} | 2 +- .../simulation/{QESpec.py => qe_spec.py} | 0 20 files changed, 22 insertions(+), 13 deletions(-) create mode 100644 dmrdjenovich/Test.py create mode 100644 dmrdjenovich/Test.pyc create mode 100644 dmrdjenovich/__init__.py create mode 100644 dmrdjenovich/computing/__init__.pyc rename dmrdjenovich/computing/{BExecutable.py => b_executable.py} (99%) create mode 100644 dmrdjenovich/computing/resources.pyc create mode 100644 dmrdjenovich/convergence.pyc rename dmrdjenovich/{EnergyConvergence.py => energy_convergence.py} (97%) create mode 100644 dmrdjenovich/energy_convergence.pyc rename dmrdjenovich/simulation/{QEAnalysis.py => qe_analysis.py} (100%) rename dmrdjenovich/simulation/{QEError.py => qe_error.py} (100%) rename dmrdjenovich/simulation/{QEProcess.py => qe_process.py} (99%) rename dmrdjenovich/simulation/{QERun.py => qe_run.py} (98%) rename dmrdjenovich/simulation/{QESetup.py => qe_setup.py} (98%) rename dmrdjenovich/simulation/{QESpec.py => qe_spec.py} (100%) diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store index 88f681b9e8b16c29bb9345f8c60d04543314a67f..daf0b753016f36f36014917eda13308be6bbaf11 100644 GIT binary patch delta 50 ycmZp1XmQxERDjWJvb~VY=2rqCjErWR?S)!^6i~!%Gna@9NW@?CKRcM($^-z95Dwn} delta 50 xcmZp1XmQxERDjWPvb~VY=2rqCjEv@+?S)zx!6I&(xkOw*BL1TP*}>FSCIFBK4(I>? diff --git a/dmrdjenovich/Convergence.py b/dmrdjenovich/Convergence.py index ae56151e..b785a0d9 100644 --- a/dmrdjenovich/Convergence.py +++ b/dmrdjenovich/Convergence.py @@ -1,4 +1,4 @@ -from computing import Executable +from computing import executable from crystal import reciprocal from crystal import voronoi @@ -14,16 +14,14 @@ class Convergence(Executable): a given material system. """ - INPUT_NAME = "input.txt" - - def __init__(self, dir, encut, thresh, rsx, meta=None, obtusify=True, homogeneous_k=False): + def __init__(self, dir, encut, thresh, rsx, input_name="input.txt", meta=None, obtusify=True, homogeneous_k=False): """ Sets up a convergence test in the specified directory, using the provided QESpec, and a metadata string for logging purposes. """ self.dir = dir - self.spec = QESpec.parse_file(os.join("/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/simulation", Convergence.INPUT_NAME)) + self.spec = QESpec.parse_file(os.join("/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/simulation", input_name)) self.spec.set_encut(encut) self.thresh = thresh if obtusify: @@ -66,7 +64,7 @@ def get_results(self, analysis): def get_resources(self): return self.rsx - def exec(self, envr): + def run(self, envr): sim_start = self.next_executable() if not sim_start.exec(envr): print("Error encountered in starting simulation.") diff --git a/dmrdjenovich/Test.py b/dmrdjenovich/Test.py new file mode 100644 index 00000000..8c3a486c --- /dev/null +++ b/dmrdjenovich/Test.py @@ -0,0 +1,10 @@ +from computing import resources +import energy_convergence + +dir = "/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/example/static-beta-tin" +encut = 11.1 +thresh = 0.001 +rsx = resources.Resources(1, -1) + +conv = energy_convergence.EnergyConvergence(dir, encut, thresh, rsx) + diff --git a/dmrdjenovich/Test.pyc b/dmrdjenovich/Test.pyc new file mode 100644 index 0000000000000000000000000000000000000000..e304a3f77d4ad6fc8f534569cd1a31d7b524bae3 GIT binary patch literal 455 zcmYjN$w~u35Up9V5<&9?o@6eu54nm4GzSk6iRLm0GU+Zd9cH7uCMM^6jh~}`B3=cp z9t>Jt{c7P+Tkv_*pT3<+3BS@}JK=Ai7!<1q89?qq?1ATEA2J_eA5;Kw04jty1l5AL z1?a)L4T=?D&zugR59=;q02l%?p#yv7_gs;OsKX8PH%sKPM?D6EwycdrduJCMiiJgE zg-SMBiJMZ^ITmEaZ9!-Xo9ar;5*nLC7au^4m#WV2(hX|| N49DKUZ+q?y{U5*&ZhHU# literal 0 HcmV?d00001 diff --git a/dmrdjenovich/__init__.py b/dmrdjenovich/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/dmrdjenovich/computing/Executable.py b/dmrdjenovich/computing/Executable.py index 781f9427..fe83e64b 100644 --- a/dmrdjenovich/computing/Executable.py +++ b/dmrdjenovich/computing/Executable.py @@ -17,7 +17,7 @@ def get_resources(self): pass @abstractmethod - def exec(self, envr): + def run(self, envr): """ Given a Resource object representing the available computational resources, runs diff --git a/dmrdjenovich/computing/Resources.py b/dmrdjenovich/computing/Resources.py index e737ad95..3c3e765a 100644 --- a/dmrdjenovich/computing/Resources.py +++ b/dmrdjenovich/computing/Resources.py @@ -9,8 +9,8 @@ def __init__(self, nodes, time): self.nodes = nodes self.time = time - def get_nodes(self) + def get_nodes(self): return self.nodes - def get_time(self) + def get_time(self): return self.time diff --git a/dmrdjenovich/computing/__init__.pyc b/dmrdjenovich/computing/__init__.pyc new file mode 100644 index 0000000000000000000000000000000000000000..b46daf89bb179cc4efab7561304caae4b5144847 GIT binary patch literal 108 zcmZSn%*!>YR4O@{0SXv_v;zH6{U fnR%Hd@$q^El_eZN8Jpbvl+v73JCOboAZ7pnP!AG7 literal 0 HcmV?d00001 diff --git a/dmrdjenovich/computing/BExecutable.py b/dmrdjenovich/computing/b_executable.py similarity index 99% rename from dmrdjenovich/computing/BExecutable.py rename to dmrdjenovich/computing/b_executable.py index e34c159f..2a496e81 100644 --- a/dmrdjenovich/computing/BExecutable.py +++ b/dmrdjenovich/computing/b_executable.py @@ -54,7 +54,7 @@ def receive_environment(self, envr): """ pass - def exec(self, envr): + def run(self, envr): """ Runs the specified shell string computational task. 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""" self.dir = dir - self.spec = QESpec.parse_file(os.join("/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/simulation", input_name)) + self.spec = QESpec.parse_file(os.path.join("/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/simulation", input_name)) self.spec.set_encut(encut) self.thresh = thresh if obtusify: @@ -57,7 +58,6 @@ def _set_obtuse_reciprocal_lattice(spec): except Exception, e: return - @abstractmethod def get_results(self, analysis): pass @@ -66,18 +66,18 @@ def get_resources(self): def run(self, envr): sim_start = self.next_executable() - if not sim_start.exec(envr): + if not sim_start.run(envr): print("Error encountered in starting simulation.") return False self.next_k() sim_next = self.next_executable() - if not sim_next.exec(envr): + if not sim_next.run(envr): print("Error encountered in simulation.") return False while math.abs(self.vals[len(self.vals) - 1] - self.vals[len(self.vals) - 2]) > self.thresh: self.next_k() sim_next = self.next_executable() - if not sim_next.exec(envr): + if not sim_next.run(envr): print("Error encountered in simulation.") return False diff --git a/dmrdjenovich/computing/Executable.py b/dmrdjenovich/computing/Executable.py index fe83e64b..67480560 100644 --- a/dmrdjenovich/computing/Executable.py +++ b/dmrdjenovich/computing/Executable.py @@ -1,6 +1,5 @@ -from abc import ABC, abstractmethod -class Executable(ABC): +class Executable(object): """ Class representing a chunk of computational work. @@ -8,7 +7,6 @@ class Executable(ABC): by a Resources object. 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run(envr): # Maybe some future code for checking for errors in stdout ... - QEAnalysis analysis = QEAnalysis(f_target) + analysis = QEAnalysis(f_target) get_results(analysis) self.error_state = QEError.NO_ERROR diff --git a/dmrdjenovich/simulation/qe_process.pyc b/dmrdjenovich/simulation/qe_process.pyc new file mode 100644 index 0000000000000000000000000000000000000000..f81fbb04cb3546df97a00fcb8aa67e31370f630f GIT binary patch literal 2926 zcmb7G-EJF26h3P^KX%e4OWq(jLHnSiDN zC9Cu^(MzK5CmWQsXw+SUvGgzebpvp|1JXY>apj}K%+zabtcAvvm5q&CitYDr7g2WN zQaA7{vfqDXOGvm^BD#Y&?gtP<90=l=G{`hLIt28xL6a6GP4)_5z$0c>*jP+?@3a`>)TH0LRtJEoT>}?c#lc=dJbFpBfXR_zi zQdA^ro<%Wa(gH@OX=YR$Wf>M=w#vNg`D4E{_HAU-vT|zIJcUKK3*kZ?Mf15SR8rZr zcr12|91;AKoz`#+kcZa86Sd#(TU*+5Aq<}yYtzKY-Xl1b84>CBdc6--Zv0V+AWEy^ z%K0)ErPzT55r)-&Q})<+lm^G~imuABr_-v4IhjrrN|KgE)0>~1GkKZ~HIFRst?i{a zR!X@r<0c4?2F6_s_X)`JfSwa+Fb!b>@(r3bg>R8x5oYz2K{XL7p4APy>!6+$CaLu; zJl)*Hp1Wa@KF<<^q3(y_F!URkNJg~tkvC9HbT7)BkB-lpP@2 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get_lattice(self): c = cell_dim_4 tx = sqrt((1-c)/2) ty = sqrt((1-c)/6) - tz = sqrt((1+2c)/3) + tz = sqrt((1+2*c)/3) return [[a*tx, 0, -a*tx],[-a*ty, 2*a*ty, -a*ty],[a*tz, a*tz, a*tz]] if cell_type == -5: # RHOMBOHEDRAL-TRIGONAL @@ -121,7 +121,7 @@ def get_lattice(self): c = cell_dim_4 tx = sqrt((1-c)/2) ty = sqrt((1-c)/6) - tz = sqrt((1+2c)/3) + tz = sqrt((1+2*c)/3) u = tz - 2*sqrt(2)*ty v = tz + sqrt(2)*ty return [[a*u, a*v, a*v], [a*v, a*u, a*v], [a*v, a*v, a*u]] @@ -271,7 +271,7 @@ def get_positions(self): loc[i][j] *= BOHR_CONVERSION return [species, loc] - def set_positions(self, species, positions) + def set_positions(self, species, positions): """ Sets the atomic motif in relative coordinates of the crystal, positions are specified as @@ -353,7 +353,7 @@ def parse_file(file): if len(args) > 1: active.append(args[1]) token_line = True - if token_line + if token_line: continue if "=" in line: diff --git a/dmrdjenovich/simulation/qe_spec.pyc b/dmrdjenovich/simulation/qe_spec.pyc 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create mode 100644 dmrdjenovich/testing.pyc diff --git a/dmrdjenovich/Convergence.py b/dmrdjenovich/Convergence.py index 05f10c57..a5af6bf5 100644 --- a/dmrdjenovich/Convergence.py +++ b/dmrdjenovich/Convergence.py @@ -22,22 +22,22 @@ def __init__(self, dir, encut, thresh, rsx, input_name="input.txt", meta=None, o a metadata string for logging purposes. """ self.dir = dir - self.spec = QESpec.parse_file(os.path.join("/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/simulation", input_name)) + self.spec = QESpec.parse_file(os.path.join(dir, input_name)) self.spec.set_encut(encut) self.thresh = thresh if obtusify: - Convergence._set_obtuse_reciprocal_lattice(spec) - lattice = spec.get_lattice() - r_lattice = np.transpose(reciprocal.get_reciprocal(self.lattice)) - self.r_lengths = r_lattice[0]*r_lattice[0] + Convergence._set_obtuse_reciprocal_lattice(self.spec) + lattice = self.spec.get_lattice() + r_lattice = np.transpose(reciprocal.get_reciprocal(lattice)) + r_lengths = r_lattice[0]*r_lattice[0] for i in range(1, len(r_lattice)): - self.r_lengths += self.r_lattice[i]*self.r_lattice[i] - self.r_lengths = list(self.r_lengths) + r_lengths += r_lattice[i]*r_lattice[i] + self.r_lengths = list(r_lengths) for i in range(0, len(self.r_lengths)): self.r_lengths[i] = self.r_lengths[i]**0.5 self.meta = meta self.rsx = rsx - self.k = spec.get_k_points() + self.k = self.spec.get_k_points() self.ks = [] self.values = [] diff --git a/dmrdjenovich/Test.pyc b/dmrdjenovich/Test.pyc deleted file mode 100644 index e304a3f77d4ad6fc8f534569cd1a31d7b524bae3..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 455 zcmYjN$w~u35Up9V5<&9?o@6eu54nm4GzSk6iRLm0GU+Zd9cH7uCMM^6jh~}`B3=cp z9t>Jt{c7P+Tkv_*pT3<+3BS@}JK=Ai7!<1q89?qq?1ATEA2J_eA5;Kw04jty1l5AL z1?a)L4T=?D&zugR59=;q02l%?p#yv7_gs;OsKX8PH%sKPM?D6EwycdrduJCMiiJgE zg-SMBiJMZ^ITmEaZ9!-Xo9ar;5*nLC7au^4m#WV2(hX|| N49DKUZ+q?y{U5*&ZhHU# diff --git a/dmrdjenovich/convergence.pyc b/dmrdjenovich/convergence.pyc index 9b5ac92388001911f4885a18157828b8cb95b50f..de6b688e7ca1debc5b1c9422ebb23d6725ba799d 100644 GIT binary patch delta 671 zcmX|9J8#oa6#h;UyEt|p#CbJMD5*fQ7+5+KDM&~ZA*LV#QkSAA!d9>aCTT8G2U{8X z3(y_-0SpW*K-2{W;CHaFGj>Me9EV{0p7;0NbB_G>`j=~F{-RVo`1#4ao4Zj0VDLHQ zvv^2ALP&rypa@Y8Dvzju$Uve`ayOU9P!^)1ltd=Z2oy6Ub0QmOKx#obh)PgpL=_~K 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-celldm(3)=0.450000, -nat=2, -ntyp=1, -ecutwfc=11.024792647423613, +ibrav=7 +celldm(1)=8.851118 +celldm(3)=0.450000 +nat=2 +ntyp=1 +ecutwfc=11.024792647423613 occupations='smearing' smearing='gaussian' -degauss=1.0E-4, +degauss=1.0E-4 nbnd=12 / &electrons -conv_thr=1.0E-6, +conv_thr=1.0E-6 mixing_beta=0.4 / ATOMIC_SPECIES diff --git a/dmrdjenovich/simulation/qe_spec.py b/dmrdjenovich/simulation/qe_spec.py index 18aa0ac1..b30eac8a 100644 --- a/dmrdjenovich/simulation/qe_spec.py +++ b/dmrdjenovich/simulation/qe_spec.py @@ -334,25 +334,30 @@ def parse_file(file): with open(file, "r") as f: lines = f.readlines() for line in lines: - + + line = line.strip() if len(line) == 0: continue if line == "/": continue + if "!" in line: + continue token_line = False - for t in QESpec.tokens: - if t in line: - if "&" in t: - active = {} - qe_dict[t] = active - else: - active = [] - qe_dict[t] = active - args = line.split(" ") - if len(args) > 1: - active.append(args[1]) - token_line = True + if not "=" in line: + for t in QESpec.tokens: + if t in line.upper(): + if "&" in t: + active = {} + qe_dict[t] = active + else: + active = [] + qe_dict[t] = active + args = line.split(" ") + if len(args) > 1: + active.append(args[1]) + token_line = True + if token_line: continue diff --git a/dmrdjenovich/simulation/qe_spec.pyc b/dmrdjenovich/simulation/qe_spec.pyc index 4b32c6cdfed04e4266a9e7f7f148e30056cadcb5..e9878e258e7dd252c3bc2d7ad079a41806dc1436 100644 GIT binary patch delta 584 zcmXX?!D~ z6e_rQxT-tXE{a>%E?l}2m;Qo3;JMGjn>**8d*3TWtd?-NDXxUa+Yh8D!}IB^Cel z-;-ogLt0V)q8eslCugZ*P(pT9oS+}WRh4P5AZmI^O~+??Iyxz(*5v=x7o(7QDe6n{ z@VKG|M@$haDl%x?;}s_h!5}oLMyJD_K7GzNIId3cEQ$T;?a%iYxL#l*#HIE%;+_&u zk~(Ai1_Kufyc%_fd5s|J?xuUaVfS@=k(u9JZp2&`a4;HmGk>&ve)l0WSSwcMq%Je2 z&c7uJpV2rQDwZ`Xv0Py`FSF+B)}0?BW53k=C~y3?=1s}`pXLiW@*Ay9$^CKb%jLI} WZog+p)Wok|U-aq9y0rYKmA!x9vTj%a delta 476 zcmXYtu}i~16vn@oCfBs2Dz$@E5C@f5F>PIR&`of&v~83+lI z9m2rCU4fzmWCAS%1Fo9r=17`2ICChn5OU4JfZ!Ww8|YLJlyM1d`ia;%pE{w5NT54J 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0000000000000000000000000000000000000000..e0220df6d98c89215f47b278c26a7a8147ac1604 GIT binary patch literal 469 zcmYLFy-ve05I*OxKLV-r37Alp;-M>oO2EKSgo?UELMXLQjjP0|Y^Ss{8*jqvu<{g$ z6$#D()U*A4_TAa{ox{(={>%HZ5b$R)@r0IrAdoZ}lmHcji~;lK0LlQW5VDZYL=ngc zvKV9xSpvvl)d89KtIq*sUBD190*nDE+J$FI?t$#UecGi8>YFTOv~xWIgSKvrK>O=D zBGv)oUyI@!Eu{c>k_$jxl>}aK$nl4(#vscCzIvZ>&M%4ad)A-vfH#z*y!~CH_i5Ef(!tv;SV5Pc?SyB4YneN(_6jZF#i5?&*5x Z{J))5wQNc}_oeIs!GH~dg!wTHegMt4aJ&Ej literal 0 HcmV?d00001 From c56f669deedf004ed796b6eb4c480b56ef21b285 Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Tue, 13 Sep 2022 14:07:08 -0700 Subject: [PATCH 11/21] More error fixes, close to working --- dmrdjenovich/.DS_Store | Bin 8196 -> 8196 bytes dmrdjenovich/Convergence.py | 21 ++-- dmrdjenovich/computing/b_executable.pyc | Bin 0 -> 3530 bytes dmrdjenovich/computing/b_executable_p2.py | 94 ++++++++++++++++++ dmrdjenovich/computing/b_executable_p2.pyc | Bin 0 -> 3580 bytes .../{b_executable.py => b_executable_p3.py} | 12 +-- dmrdjenovich/convergence.pyc | Bin 4666 -> 5587 bytes dmrdjenovich/example/.DS_Store | Bin 6148 -> 6148 bytes .../example/static-beta-tin/input.txt | 33 +++--- .../example/static-beta-tin/stderr.txt | 0 .../example/static-beta-tin/stdout.txt | 1 + dmrdjenovich/simulation/Simulation.py | 28 +++--- dmrdjenovich/simulation/qe_analysis.py | 2 +- dmrdjenovich/simulation/qe_analysis.pyc | Bin 1114 -> 1364 bytes dmrdjenovich/simulation/qe_error.py | 2 + dmrdjenovich/simulation/qe_error.pyc | Bin 0 -> 843 bytes dmrdjenovich/simulation/qe_process.py | 7 +- dmrdjenovich/simulation/qe_process.pyc | Bin 2926 -> 3536 bytes dmrdjenovich/simulation/qe_run.py | 20 ++-- dmrdjenovich/simulation/qe_run.pyc | Bin 0 -> 3863 bytes dmrdjenovich/simulation/qe_setup.py | 11 +- dmrdjenovich/simulation/qe_setup.pyc | Bin 0 -> 3119 bytes dmrdjenovich/simulation/qe_spec.py | 13 ++- dmrdjenovich/simulation/qe_spec.pyc | Bin 12376 -> 13665 bytes dmrdjenovich/simulation/simulation.pyc | Bin 0 -> 3126 bytes dmrdjenovich/testing.py | 2 +- 26 files changed, 180 insertions(+), 66 deletions(-) create mode 100644 dmrdjenovich/computing/b_executable.pyc create mode 100644 dmrdjenovich/computing/b_executable_p2.py create mode 100644 dmrdjenovich/computing/b_executable_p2.pyc rename dmrdjenovich/computing/{b_executable.py => b_executable_p3.py} (93%) create mode 100644 dmrdjenovich/example/static-beta-tin/stderr.txt create mode 100644 dmrdjenovich/example/static-beta-tin/stdout.txt create mode 100644 dmrdjenovich/simulation/qe_error.pyc create mode 100644 dmrdjenovich/simulation/qe_run.pyc create mode 100644 dmrdjenovich/simulation/qe_setup.pyc create mode 100644 dmrdjenovich/simulation/simulation.pyc diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store index daf0b753016f36f36014917eda13308be6bbaf11..c2d91ad7b5b92142e95398e3173adb511c164f41 100644 GIT binary patch delta 75 zcmZp1XmQxESb)RK*i1*k)Y4${Y5_53IB)W50sGAyA})*^mIjtUc~cXx$Yjx-?C2te FOaT2+6kz}W delta 43 pcmZp1XmQxESYWb^ko)FW0@s;<4A0G6B2J88k;$Sv*`bU=CIDY04-o(W diff --git a/dmrdjenovich/Convergence.py b/dmrdjenovich/Convergence.py index a5af6bf5..efc84fe8 100644 --- a/dmrdjenovich/Convergence.py +++ b/dmrdjenovich/Convergence.py @@ -3,6 +3,7 @@ from crystal.voronoi import Voronoi from simulation.qe_spec import QESpec from simulation.qe_process import QEProcess +from simulation.simulation import Simulation import math import os @@ -36,6 +37,7 @@ def __init__(self, dir, encut, thresh, rsx, input_name="input.txt", meta=None, o for i in range(0, len(self.r_lengths)): self.r_lengths[i] = self.r_lengths[i]**0.5 self.meta = meta + self.homogeneous_k = homogeneous_k self.rsx = rsx self.k = self.spec.get_k_points() self.ks = [] @@ -59,6 +61,10 @@ def _set_obtuse_reciprocal_lattice(spec): return def get_results(self, analysis): + """ + Extract the value used to test convergence using the + provided QEAnalysis object. + """ pass def get_resources(self): @@ -74,7 +80,8 @@ def run(self, envr): if not sim_next.run(envr): print("Error encountered in simulation.") return False - while math.abs(self.vals[len(self.vals) - 1] - self.vals[len(self.vals) - 2]) > self.thresh: + while abs(self.values[len(self.values) - 1] - + self.values[len(self.values) - 2]) > self.thresh: self.next_k() sim_next = self.next_executable() if not sim_next.run(envr): @@ -88,21 +95,21 @@ def next_executable(self): return sim def next_k(self): - last_k = self.ks[len(self.ks) - 1] + last_k = self.k if self.homogeneous_k: self.k = [x + 1 for x in last_k] else: - lin_density = [last_k[i]/self.r_lengths[i] for i in range(0, len(last_k))] + lin_density = [last_k[i]/self.r_lengths[i] for i in range(0, len(self.r_lengths))] choice = lin_density.index(min(lin_density)) self.k = [x for x in last_k] self.k[choice] += 1 class CustomProcess(QEProcess): def __init__(self, dir, spec, parent): - super(QEProcess, self).__init__(dir, spec) + super(Convergence.CustomProcess, self).__init__(dir, spec) self.parent = parent def get_results(self, analysis): - outcome = parent.get_results(analysis) - parent.ks.append(parent.k) - parent.values.append(outcome) + outcome = self.parent.get_results(analysis) + self.parent.ks.append(self.parent.k) + self.parent.values.append(outcome) return outcome diff --git a/dmrdjenovich/computing/b_executable.pyc b/dmrdjenovich/computing/b_executable.pyc new file mode 100644 index 0000000000000000000000000000000000000000..26a30c4441dafe9c5fbac6462d05fb02289405df GIT binary patch literal 3530 zcmdT{&2Ah;5U!rtAFt!sA;2Nx(ozoDL-0yL9FS0i5=;^)G18deu$N&x)0-W8c4q1B zv9oA>A)HX&ffwMNcmxhS0DM)mKOlk<3B?g>Pj7cmRex1qS6A1DzhBRe21L6hNMQ9(3OG*qN`98eL^FpziXhcpZ+3&|)NDau;(BhhoBZ-y-vJ?OWwO#TNx zeTAOiM6>tIq_t0u3bXGoVSHyju`+{&*#h?njUh${IKwJNV9Y=|fC;73UVslfl(l81 zOIb%c8X`T%} zuhM#AO78{_cg*)0w}5 zwVxUvyRj*X*m(<~Ee2&rsr4!*zJ<_BnJANqVXm3_1-*ag|nC^n$~e zvJR>9XqV`XPZW%_K4gd$xT1?d_cz`9k*y6(sM=b6Y{v*@mA3fib~w4 zT{_3LkG4(U|3b4DqTUtt4$X1@cj=@@wkE$J!+@R#tO8vI?TKWU<|q&v$)80M!$z{r zk|#nTU^uNPcB& 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If null, no redirect will occur. + """ + pass + + def get_std_err(self): + """ + Returns the absolute canonical filepath for the redirected + standard error stream. If null, no redirect will occur. + """ + pass + + def get_working_dir(self): + """ + Returns the absolute canonical filepath for the working + directory in which the command will be run. + """ + pass + + def receive_environment(self, envr): + """ + Given the current execution envrionment resources, + sets up the executable to run appropriately. + """ + pass + + def run(self, envr): + """ + Runs the specified shell string computational task. + """ + cmd = self.get_shell_string() + wd_str = self.get_working_dir() + if not os.path.isdir(wd_str): + raise RuntimeException("Unable to locate working directory.") + std_out = None + std_err = None + + try: + std_out_call = self.get_std_out() + if not std_out_call is None: + std_out = open(std_out_call, "w") + std_err_call = self.get_std_err() + if not std_err_call is None: + std_err = open(std_err_call, "w") + result = subprocess.call([self.get_shell_name(), "-c", cmd], + stdout=std_out, stderr=std_err, + cwd=wd_str) + return result == 0 + + except IOError as e: + print(e) + return False + + finally: + if not std_out is None: + try: + std_out.close() + except IOError as e2: + pass + if not std_err is None: + try: + std_err.close() + except IOError as e2: + pass + + + + diff --git a/dmrdjenovich/computing/b_executable_p2.pyc b/dmrdjenovich/computing/b_executable_p2.pyc new file mode 100644 index 0000000000000000000000000000000000000000..69043288c3bc7e4695fed5bef3349d645274b211 GIT binary patch literal 3580 zcmdT{&2Ah;5U!rtAFt!sQQ#7BX~BU-O1zRI4oE0M2_}h@7&KOtU?GjiGrifdXQzkm z9&Z-yUI-_|i5K77fM;OA7>pYD4uC@6X)oZ9 zI+V5jOqa5b?`%-k^_?C?hy4v+HbJu~@w-zb*2<)IdYrgCO^RYFM@g9#dHGbjk&>Bm zNnTi~htj4amDT=B;*}5Y?LT-RU1HBanQ$t)KJYxRu#i$ zis$VSn!zKhj2&djd7ceE)oDFerL%+kymo0vc{O;LxSJ*!7&XyOL2_)eQ&sBoJRJ>S zS5-SWIyi~dY9HfjZx@bV!SYX)i|t4iMQojc+!o`quhe=O8OIQMAsJ;dR?I$c#)9y_ z({irQK#9}R)a7agmR`{KLV_Z;>f*@R2HKh&cIhf+8fw}vqvrd6qb51Ax~LsIO-fyI z^vYpgs48(IIn>5eW>l6Nl_F|Z+*pU;N=zno?IbozCF5Ore<;hkD6Y#AL@soi*wblR zn>T^POG^@67Q^&wug>5PuZuxt40!&ZatPz)t8+O2FC0#^IYT~Jg)5`?N=JDy?z~dQ2K|wR3Q(sQZ1K$^1TFgUo0iA|)+M-!V z&js0!$l>zGS3%zjDsjVZ&>VFE+BSXjGfjW=>Rqqip&1H<4La+QsmX2lVL;CVR)H>q z_Pk`5W~d+<$)CI=hK*#KB~i_sUh?u=ET4rm3+O2d6Bq{cHqBra;MmA;4j^BKoS`gw zTwbFVil4JhGQX3U_ejioboZXyro$(X0m=Fe@C`BD=HclMV~EFJ-w;d94}_R+lEBOp zwi{rL%CT2zuT_p$Dqk&Bj=jngC>-{Cybb$kR&f^9i!#JkD$R#EE?0l2bDHBKr>O!^ zE$I>$4p%?xaI^1WrAH-~cO007P7#lCac<=5)bBbzD-*x{H&WMO8(fB*zU(43xe&AI zB+K!lgFcrR5l=;3G>8ErZGANJb%zK*rD*}+>kzo$^0C@~ma2;F^l}HfR1wShk*-u3 zF|e;nZGD2{gX7jL$#r1FC&e+?{m=I~&3lZ`k^<+DS4j(PRiC5QAFPODx3PJgc{e5* zS3!OSIL9~Es?YBE+Nhb28E-X#kIe*IhdfXh&eNs5(`xVHPA=1p6#OAx_7)myZHX;$ zRqTk4=ma5!81cAi-@&^lwu2qf7QJvwgkl?#UCcJUK9~PEaYS*<6;K>|>f?Bqw{{0U=gcTWHS literal 0 HcmV?d00001 diff --git a/dmrdjenovich/computing/b_executable.py b/dmrdjenovich/computing/b_executable_p3.py similarity index 93% rename from dmrdjenovich/computing/b_executable.py rename to dmrdjenovich/computing/b_executable_p3.py index 2a496e81..da89c6d8 100644 --- a/dmrdjenovich/computing/b_executable.py +++ b/dmrdjenovich/computing/b_executable_p3.py @@ -1,21 +1,20 @@ -from abc import ABC, abstractmethod +from executable import Executable + import os import subprocess -class BExecutable(Executable): +class BExecutableP3(Executable): """ Class automatically handling the details of scheduling a - SHELL task. + SHELL task using python 3. """ - @abstractmethod def get_shell_string(self): """ Returns the command that will be interpreted by the SHELL. """ pass - @abstractmethod def get_shell_name(self): """ Returns the name of the SHELL that will be invoked to run @@ -23,7 +22,6 @@ def get_shell_name(self): """ pass - @abstractmethod def get_std_out(self): """ Returns the absolute canonical filepath for the redirected @@ -31,7 +29,6 @@ def get_std_out(self): """ pass - @abstractmethod def get_std_err(self): """ Returns the absolute canonical filepath for the redirected @@ -39,7 +36,6 @@ def get_std_err(self): """ pass - @abstractmethod def get_working_dir(self): """ Returns the absolute canonical filepath for the working diff --git a/dmrdjenovich/convergence.pyc b/dmrdjenovich/convergence.pyc index de6b688e7ca1debc5b1c9422ebb23d6725ba799d..a14587e74348e857f2293890eda452de64b88ffa 100644 GIT binary patch literal 5587 zcmcIo+ioOR72VZ0yL}nYc&?tAB!##&Qe;0wC?O09WG*BUSfQL@l7>(!cOAQ{U0u~v z=d`hqIIFNoI0s9Tf8!~Q6zv=r;$y+jROTX>=Ey+7FUXlKa z@3$pim2p@4UEl9Wz9!>!>970#isT#8-_X54Z%Ti2PG6D!mZYm<0yzpK?aE7$7b2ha zuS&Wi2fZ~MG5Z%jy#SPB_wkt-OkHxAo8?$#2HB)42TAV7R>1f3vMP%*^8+0W{Os|; z#0-4DtNo8L#aO#s=O7zT^TcIkvG3Nw@~|vUO?7OFfmx`pjqwlg*eMz#)Ebo5Z%~iv zx|o)jHg)*2CH;<=6-k>a74*9*X^S)zm9~{wleDA6I_2dnsA*LR=%_2^it1&JBdV7z zi4J-j-2MX1T8PiXJh3*cjGdH)&7ha?sI0sy?OiOSK zmSTp^SjPpFISG%mQ&WWF#9@&n5AC^iX1uE}EtQxRld0QvXKujWCLZeNAs+iFOg0N- zCKAJRfs7jBnlft1sIB8|dC`y;o}ojwQAb8AGSk6e*3_A+GFy@Am*ToITC15bCn&JC zpRrEGTy({4$Y@jC6&Y>GtjmS*y}%skIFOzC=f=gloV_Iu{)OXQ<6Ckzl~VG=mh@UcpEdG|3RL)ZN3CE1-dS0@8}|dE`pO>U##=GuA@U-0Or5Wqh9B#51xM^ z&t@uZd_!iC4vXECSxbpqbD3^aCce5O$DY`k6L;xD2R&-p{vM5*f^KkNoDHXwuQF#= zgl=d;3-`~CGLtUmq!}W|mDTy1;ndPw$c8{V%~F$wK49JqlVUj|3CG4IY2x5luHqCr zTV5U?lb%egNokGs4#HDqIHF_>UI@a^-{0Tw-NP?j0Z@}w5q~wXCrM>Ze3a$JH856M z*TT;vaYH3WWmYIbG2jl6-?$i|IdzWV?S=?}VWi~i=*N6r9=a(OUE)KG@OIh2Xm}rk zW8UYM#YES2RZ<|BtcetKuHX$hmy0-RA50kK>2u=`mS@)K0#%HmV>k2?P+^XdF)YU= zu*8&88=vUR%AUb({qiUAgc4dripYto;KZtAr%66Fw#OyB0!)4s5#sb5s)2}yjP7zw zA(K%V7s=Q}cR03+Mpcm=oku$y;qQ zJt_y&G32&;9~Hoc!Va^^-cJ+vR+a2k=GP@)WG@|8>BtoDronLU6^z-Poa>3=I4d$2 zBbZ=I-KWzHz7|{!x}rP9S?LD05{A5$Y2Rz7(1KFLVQ}`vca?BhO_`;Cu>suO@fP6 zO`!*$Qj{K@ZGRb2y)E>CWZr*j`^D~jVj>Qz_eNB1MCVpVtK;D?v6+poag^}_ct_q- zGS7-6KUU|=ic@u4`aYr|V_LM)Ely%?WO&Uzh_1>0f=$EV@!7ykIIBlnMRauaSnHC? 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OpA$oo!|9txL;4MJ_g%IC delta 708 zcmZ8eO>5Lp6g@ZJlf2Y+rqzbDWl#&F;-U&7=whT)cYS~K z)tSKojf=egr^vbgioC0f%ueY;?r#nU+L);NYAQ;s$;p&sdn1mg9fw{uWu8iFi&tfZ5bBYYc0B+9 diff --git a/dmrdjenovich/simulation/qe_run.py b/dmrdjenovich/simulation/qe_run.py index 124158d2..662aedb3 100644 --- a/dmrdjenovich/simulation/qe_run.py +++ b/dmrdjenovich/simulation/qe_run.py @@ -1,7 +1,9 @@ -from computing import Executable +from computing.executable import Executable +from computing.b_executable_p2 import BExecutableP2 +from qe_error import QEError import os -class QERun(BExecutable): +class QERun(BExecutableP2): """ Class responsible for actually calling the QuantumEspresso executable from within a prepared @@ -17,7 +19,9 @@ class QERun(BExecutable): def __init__(self, dir, spec): self.dir = dir self.spec = spec - self.error_state = QE.NO_ERROR + self.error_state = QEError.NO_ERROR + self.stop_flag = False + self.return_flag = False def get_resources(self): return self.spec @@ -29,10 +33,10 @@ def get_shell_string(self): return "echo \"Hello world.\""#"pw.x -in pw.in" def get_std_out(self): - return os.join(self.dir, "stdout.txt") + return os.path.join(self.dir, "stdout.txt") def get_std_err(self): - return os.join(self.dir, "stderr.txt") + return os.path.join(self.dir, "stderr.txt") def get_working_dir(self): return self.dir @@ -42,13 +46,13 @@ def run(self, envr): self.handle_error(QEError.SIM_DIR_DOES_NOT_EXIST) if self.stop_flag: return self.return_flag - if envr.get_nodes() < self.spec.get_nodes() or - envr.get_time() != -1 and spec.get_time() != -1 and + if envr.get_nodes() < self.spec.get_nodes() or \ + envr.get_time() != -1 and spec.get_time() != -1 and \ envr.get_time() < spec.get_time(): self.handle_error(QEError.INSUFFICIENT_RESOURCES) if self.stop_flag: return self.return_flag - result = super().exec(envr) + result = super(QERun, self).run(envr) if not result: self.handle_error(QEError.NONZERO_PROCESS_EXIT) if self.stop_flag: diff --git a/dmrdjenovich/simulation/qe_run.pyc b/dmrdjenovich/simulation/qe_run.pyc new file mode 100644 index 0000000000000000000000000000000000000000..fbf69981595aab564fa8d08e028fc7991d12f390 GIT binary patch literal 3863 zcmc&1%Whjm^jtf3>?D1LqVgVv3b_busj#R30czsVENZvov;uENH+RPIb?(E=%uO0p zR%Op8Ai*E-ONa&QegK?vt`mo-Rm&p5&Wz7I&TGyy)n^x${`yly5zIbS{QVk-dxVq5 zzW@?|G=O0M0j(>LR3NRwuv)IGkSsu2gJG>)FF;aw`*-~d%ngCS!Bn;6S+G$ zoWjWf$&4ZoE2IU=fFhT28AGEgIlXom$R0A*x>hYiq+eAEQpU|ItRLLcWDQctw8ZQkbTQE215aAM8uo6Ng4WSNO^IGvhI z=)%sJ&ln*EMndAqAMYD2b`HhtX-`n??;C4lZAfsWmg&Us>$lqN_Dzu*Kh8C48Wqmx zDHBBuRGlv)*OFL7enq2#W1U{^Q=Faz@B{#j^`yc;0KNi~D#Hta2By>c5rCEf^d2&D zuhqcW6G0tYzkt7PY9dM0JstJ>sw-t*`ej_OK+5^h8+Mw_Fmc8=3CZVEHA=!=zGsau zY{u&rkuK?)WF(1!B!6q+C?_Wo>O6GDx{eO_W8K-vqavlZ?`+|N+RTmPY3E+(Ke1uQ znuFXMyqQ`(FyRk_Um4&H!2X|gkY)AGn(Kr`tcM&}o2f0mjd+pq{xco0IoabnNjvnOH>@%+; z;L&FSm~iA_%%L@&R*nq9PUpPN3*YvSeT&S6p$U*Xw$(KBV+JO9oN;t;SjzKpHR8fX z^ID;V@8j~c#s0IVm?Mrgl~<6Wyh;;U_L`u}Tldt)mQ)-4?m+eW+p7ER)?iywd6QH-xX_VpvRoU-b%BcvZTT2WI1$ zEesb@&I`O{vVH667M6)3@n>F^PMGqfcg*qX@a_E6~DIFaQZ+rZfQw!3}$`hA;Y z>2~5EEbr~c*i8yoj7D)3V{bzpZdu;juJa<~ai~RzY_gAkFqV4T*o*xzDNLK2W_A$v zU-<@-D4Q!m5c_O{AaY#!Hcjv0#9cz^MAU?F0Gz$+Tt`-4;c%3IsRO$d)Pe^7HiLy1 zz%2^XSqn$agi`$9jZ$f@i-eXG97^dtQcBWgNqv)~^eL%|OU?q<2%@lL_mw2bTwR9F zsQctFr|@(nM}4_oX)ZRaC%&s?<4vbgo=yu-9sc~E7wU<@lU3)ZJ8FKerne-OE`B2H gdFQFD%zTt(&PP+0;EU2MUy?|!fz#!HzAKe~0K{8)iU0rr literal 0 HcmV?d00001 diff --git a/dmrdjenovich/simulation/qe_setup.py b/dmrdjenovich/simulation/qe_setup.py index 3167ddb1..53116b16 100644 --- a/dmrdjenovich/simulation/qe_setup.py +++ b/dmrdjenovich/simulation/qe_setup.py @@ -1,4 +1,7 @@ -from computing import Executable, Resources +from computing.executable import Executable +from computing.resources import Resources +from qe_error import QEError + import os class QESetup(Executable): @@ -45,14 +48,14 @@ def run(self, envr): if self.stop_flag: return self.return_flag - spec_path = os.join(self.dir, "input.txt") + spec_path = os.path.join(self.dir, "input.txt") try: self.spec.write_to_file(spec_path) except IOError: self.handle_error(QEError.CANT_WRITE_INPUT_FILES) if self.stop_flag: return self.return_flag - self.error_state = QE.NO_ERROR + self.error_state = QEError.NO_ERROR return True def handle_error(self, error): @@ -65,7 +68,7 @@ def handle_error(self, error): self.stop_flag = True self.return_flag = True return - if error = QEError.CANT_WRITE_INPUT_FILES: + if error == QEError.CANT_WRITE_INPUT_FILES: print("Fatal Error: Can't write the input files.") print(self.dir) self.stop_flag = True diff --git a/dmrdjenovich/simulation/qe_setup.pyc b/dmrdjenovich/simulation/qe_setup.pyc new file mode 100644 index 0000000000000000000000000000000000000000..61856dc5e4a549788ac749c2e5e9f6ae41d679af GIT binary patch literal 3119 zcmcgu&2Jk;6o0dJ?AT43lqNKX0^1;jDbWV_Ke?ry!U?dzGiBFEVqCC%@0F3{nYUPTWt0b zb`kyrBmk*^i2y-k4-ya38cb@{xCTib(gm0-RO31%4VW|_S^zCzPe9awR{$pfKTVnt z)nU|WqUiW9{B#6Tu8m#)g$_#>JWX^p*TOleZC;vC+iHrqcKdx}ax-+*V5D7HyaD|? 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""" chunk = self.dict["&SYSTEM"] - chunk["ecutwfc"] = encut + chunk["ecutwfc"] = str(encut) def get_k_points(self): """ @@ -317,11 +317,11 @@ def set_k_points(self, kpts): """ build = [] self.dict["K_POINTS"] = build - build[0] = "automatic" - build[1] = "" + build.append("automatic") + build.append("") for kpt in kpts: build[1] += str(kpt) + " " - build[1].trim() + build[1].strip() @staticmethod def parse_file(file): @@ -342,6 +342,9 @@ def parse_file(file): continue if "!" in line: continue + line = line.replace(",", "") + line = line.replace("'", "") + line = line.replace("\"", "") token_line = False if not "=" in line: @@ -381,7 +384,7 @@ def write_to_file(self, dest): vals = self.dict[token] if "&" in token: f.write(token + "\n") - f.writelines(map(lambda val : val[0] + "=" + val[1] + "\n", vals.items)) + f.writelines(map(lambda val : val[0] + "=" + val[1] + "\n", vals.items())) f.write("/\n") else: if " " not in vals[0]: diff --git a/dmrdjenovich/simulation/qe_spec.pyc b/dmrdjenovich/simulation/qe_spec.pyc index e9878e258e7dd252c3bc2d7ad079a41806dc1436..fae1e53070089da9425aa4df922763713b68870b 100644 GIT binary patch delta 2325 zcmb_e&2JM|5TEhK+DU90Tw$;a{`>b7~k>6+NNY8#f>Xs*|5OS*WTPK(2le-uHrN24FGDy+-e58Vo|+RxLoib|Cg zM)rz=lu-4fVmo_D4OF&0|ItW94OY7SQ%`S54b}niXP>VID&21Nr&JA=xRWa#>ciFX zh%6$5DdUI8W%8J|#9z6uyFys3B&3)W)<9krhX(_9m2ofzM>ml?T_r;D9-g;k#$i}Y zMu@hUc+Ut2#zsMMoLJ~3KP=A}5vqkK?dS&N~hH0Eb|P8?Z=^`o1J8I z$=>*JawFu$rEVl>IYRanqghs$bi$L7-E0uK2^qchL_Tw{Jz&DHXkU*ccuOS8$Jh}k%k%7sZ_0;NRp$5d{_J%yc6w!bqABj?11L!n zh1t(N;#v92%@r(Qc(BKv3XWQF<{Yx1*OFF5NU~2y2U23)+DP0-L)-I zL=;7aUMv*!=1C+6{|IlMM0)Abo8U=QaK5y8z_-K9eDnJK=G%kfw`EoO)#JMV{ge7v zl05)G@o_IL%KzF%y8MBWSe@FJ<`pAb7kzz@`2n9?}FT0_X@n%LXRB7=NxJyR&W@4ux9D{>J;z zZadLSJ7mvbfO|NY^wl5oYrvU`a>56&v^r1XF@Kg08|~ zN=la_kUPxq6>U%lK-~@tnu8lvA5dJoK(&dv$pV{T2vKMb>St|UlUQcmLR@8G$U;;K z>-1wH+yddHJKT4TKsQZCCTJt_uEXS7 zbO2|_j0R{gI(^#DT=GV^1-~P~pMuP2?T;XpDV)v!q~Fo=NEC}{v=j^CL1QbXB9`e{ z{4(C7FY&G=%_rQrMN5e>tk8C15g*ciBGBoaN%r}l5TCPswv)D`gg+JHWz`4dNF`P%PX(chG_(j2(K8_7m(y{#jxW7G&h1{> zNR4<15+8!^#0TNE9{_$cdp^ev;w`bg>z&!%+u8a3X6CwY?rgsKTg5RopDz9%qnTrL z34R`BM7c*(k35z;lyxZY(zNU3E@eH+eVY1C?ormKd_dEIlYPpDlyA^<19G3VM>CI- z0sT&NLG;UXlae7#MjJRT{Rf|shmqYxckoKbwT*twwA1yWdwwuk=-9~vCu>_ToWd7H zP!~?*M?OFJp(@LMVB|TX-pv0HKkb=pGEj53k+f?}MXOS_=&LgX$+Lk#Ch@&h!Q}d`uGR;$3CE7-5 zW>h&-k?b<9t;$B`#jYs#cGP~QBin4cv?fU_9ow=xQ=h1`SkzX{QaoFBeYT_E6nD<0 zExPruta`Yk8ecU}FKfI0oS5&$jh(iSX7AMdM1pEaCBSl2^&G zF3Qt1o{v|4yfoZhoXHKsFfCFWhIjcarZRaO%{OMlxbaQ*(abY+R@`Vky68~#n5=jb z{)AuPTX-0H+?U548H+!i{=%mT$SQ5b$e0s!0;#aC;Y$RH&7wN9YGt~5ncBI~?Oc2o( zpyS#g{U`~L2aM^1b`vs@8mqEWO{~1d47J9HcGv$h!(}X{prb~>(clQdZhwmqLK2B< z7tY(fgc%jw=I#!6@1VOGUhwHFUX-W0s?tQ?ht}{E4Ys`7-getQ?8Hp;WfPLH?EnsC z)FnJKgQE3ZfCPsuBN3G&S>$!D;xb3Rm6(e%RcTY!6-rmTr_v`ivV5`(NIOr>C5%`8 zmIUjfNaF7nPQDqxF-%9=hOP0RLt!}d$&dMO*~CTgP2-|t6b&RfkIa3J1@>Eq?mc~m z{5N5tN2?W2xExKO>4$w=x2>eLDa_l6(Zze$nB2CqXKxa(Flxr7SX*QZ8L~ bU$J%a5_8vUzMX#oWr^k# literal 0 HcmV?d00001 diff --git a/dmrdjenovich/testing.py b/dmrdjenovich/testing.py index d7a00072..ed583bbd 100644 --- a/dmrdjenovich/testing.py +++ b/dmrdjenovich/testing.py @@ -7,4 +7,4 @@ rsx = resources.Resources(1, -1) conv = EnergyConvergence(dir, encut, thresh, rsx) - +conv.run(rsx) From 9e10e5f315cc52c95e9ff69b7f12ebc89d3af8c1 Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Tue, 13 Sep 2022 14:14:07 -0700 Subject: [PATCH 12/21] minor changes for running on exabyte.io --- dmrdjenovich/simulation/qe_run.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/dmrdjenovich/simulation/qe_run.py b/dmrdjenovich/simulation/qe_run.py index 662aedb3..82ce6b70 100644 --- a/dmrdjenovich/simulation/qe_run.py +++ b/dmrdjenovich/simulation/qe_run.py @@ -16,9 +16,12 @@ class QERun(BExecutableP2): error handling. """ - def __init__(self, dir, spec): + PROCESSES_PER_NODE = 1 + + def __init__(self, dir, spec, input_file="input.txt"): self.dir = dir self.spec = spec + self.input_file = input_file self.error_state = QEError.NO_ERROR self.stop_flag = False self.return_flag = False @@ -30,7 +33,10 @@ def get_shell_name(self): return "bash" def get_shell_string(self): - return "echo \"Hello world.\""#"pw.x -in pw.in" + return "mpirun -np " + + str(self.spec.get_nodes()*PROCESSES_PER_NODE) + + " pw.x -in " + + self.input_file def get_std_out(self): return os.path.join(self.dir, "stdout.txt") From 212be7ce84d5a153358b74f4603346e61275fe5a Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Tue, 13 Sep 2022 14:16:43 -0700 Subject: [PATCH 13/21] minor changes for running on exabyte.io --- dmrdjenovich/.DS_Store | Bin 8196 -> 8196 bytes dmrdjenovich/Convergence.py | 8 +++++++- dmrdjenovich/example/.DS_Store | Bin 6148 -> 6148 bytes 3 files changed, 7 insertions(+), 1 deletion(-) diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store index c2d91ad7b5b92142e95398e3173adb511c164f41..3d72de3b367178950f79cb50199b89d078db1cce 100644 GIT binary patch delta 38 ocmZp1XmQwZP?*`$&}_25sLN&!5f{eEHbU;3CyVZ6hcXJ80P|rCH~;_u delta 52 ucmZp1XmQwZP Date: Tue, 13 Sep 2022 14:19:19 -0700 Subject: [PATCH 14/21] minor error fixes --- dmrdjenovich/Convergence.py | 5 +++-- dmrdjenovich/convergence.pyc | Bin 5587 -> 6172 bytes .../example/static-beta-tin/stderr.txt | 1 + .../example/static-beta-tin/stdout.txt | 1 - dmrdjenovich/simulation/qe_run.py | 6 +++--- dmrdjenovich/simulation/qe_run.pyc | Bin 3863 -> 4026 bytes 6 files changed, 7 insertions(+), 6 deletions(-) diff --git a/dmrdjenovich/Convergence.py b/dmrdjenovich/Convergence.py index 4cf81318..3c8802ae 100644 --- a/dmrdjenovich/Convergence.py +++ b/dmrdjenovich/Convergence.py @@ -2,6 +2,7 @@ from crystal import reciprocal from crystal.voronoi import Voronoi from simulation.qe_spec import QESpec +from simulation.qe_run import QERun from simulation.qe_process import QEProcess from simulation.simulation import Simulation @@ -91,7 +92,7 @@ def run(self, envr): def next_executable(self): self.spec.set_k_points(self.k) - run = Convergence.CustomRun(self.dir, self.rsx, self.input_file) + run = Convergence.CustomRun(self.dir, self.rsx, self.input_name) process = Convergence.CustomProcess(self.dir, self.spec, self) sim = Simulation.construct_override(self.dir, self.spec, self.rsx, None, run, process) return sim @@ -108,7 +109,7 @@ def next_k(self): class CustomRun(QERun): def __init__(self, dir, spec, input_file): - super(QERun, self).__init__(dir, spec, input_file=input_file) + super(Convergence.CustomRun, self).__init__(dir, spec, input_file=input_file) class CustomProcess(QEProcess): def __init__(self, dir, spec, parent): diff --git a/dmrdjenovich/convergence.pyc b/dmrdjenovich/convergence.pyc index a14587e74348e857f2293890eda452de64b88ffa..c523dc09ddbcd2ef8f5f3fce0e3d7247cef2ded8 100644 GIT binary patch delta 1730 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b/dmrdjenovich/example/static-beta-tin/stdout.txt @@ -1 +0,0 @@ -Hello world. diff --git a/dmrdjenovich/simulation/qe_run.py b/dmrdjenovich/simulation/qe_run.py index 82ce6b70..70462be7 100644 --- a/dmrdjenovich/simulation/qe_run.py +++ b/dmrdjenovich/simulation/qe_run.py @@ -33,9 +33,9 @@ def get_shell_name(self): return "bash" def get_shell_string(self): - return "mpirun -np " + - str(self.spec.get_nodes()*PROCESSES_PER_NODE) + - " pw.x -in " + + return "mpirun -np " + \ + str(self.spec.get_nodes()*QERun.PROCESSES_PER_NODE) + \ + " pw.x -in " + \ self.input_file def get_std_out(self): diff --git a/dmrdjenovich/simulation/qe_run.pyc b/dmrdjenovich/simulation/qe_run.pyc index fbf69981595aab564fa8d08e028fc7991d12f390..9903f1366e2fc1d3fc994026e8771b35239f9c4c 100644 GIT binary patch delta 916 zcmZ9JO-~b16o${8>D+dv(^d;uARt9ql!OmsT#)#&kTx-z0N%19#0lXJG6YN086qSk zEMTXJA2;e>aN~-&aj6?u`~mmw4S&G%-fB$Da&YEIM94Aba`YcJOyPwTv2iazhBODC4$S1waawO=8C}MCdaOhfa 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4026 bytes 6 files changed, 7 insertions(+), 4 deletions(-) diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store index 3d72de3b367178950f79cb50199b89d078db1cce..e9b9417e8d99645395e058ef88e649d9f9a4bfc5 100644 GIT binary patch delta 52 ucmZp1XmQwZPpeO<^sJZ#D+Bt9xLWm_u95NCfI4~E>v3q8EvAZo-dC5qV z({8?lui(r00P?ClArbe*vTLe)tE*qVdfl7-{pkF!^RMdK9G?uo-{GSxm;nQ@ufB&Io$nOkFiTc4O_ZdUmz^7w!7dRSY+7*t$@=S|H5u$x1;%ISd18k7l^?;|#V#VZizAi4=aQd4g?S#Z<^F@M3rrf848IJc(^M?cjUV^~zkoL~&n0L# zINE7w4d{Z!Df-YHR0>+_3U<(#(!9lC= zqC2U%o0;`oD7?d8PffAPWhK3VIk$MO+KR}c(mn?AFI#6faj?S}f)86;SybsA*|^c@ zmG8#3VvktM(KgXm!A?l+JLKrEMZv5KBw1y*{>BB{Rp7=~t))G&>n=5bL@hq_BVY0> zu4N>jwDbxeJ%fQTpa*CJVz^F^3OQuv099gM>pWqG^{Lr@LZO;FsK>GwVOgB3*n)VCsEI9 z*)}_V+VC$iz#VX{SIld4TQ39HTfGuK|6-LZ3wr+5RqD2mk4HueY+X>A3fW7^sY2E6 z$&(ILve5PY7tF%2fWr|RTc*!2Bx$Zm9wy6Nx_j)Mw7o2~n6m6*Gqy66mX&1_YxuHk z8G|dt(c9|BswJnK7Edwvz8v-L>!MP{333uu%}?g()3c?XG=74KI(9hDkohHQp8g9= kx2{m}!I>-M1}{Xbn(%)DuWWxa@%ybH&>|iukJAUUx2`Unb2n!(wo&bu9)S(eFWgtsHi3?HN1l1{`QwRD6-gyB= z23~|GfsLiyrIpHnIK}5X`+VQ`U0&Be%Tw#CR(b!}i6U5bP5Ozv8gu#TjUW$IiOrX4l^5q(vm~qfn1>Lnc3p)w;SGP&Af(v?z3Tr=qelQ zuY6#*i@hfJ+sTUTl8e4pCrd!QX=VEQWJq|;dBEd zgh6d#w32-EFp(v^sTyPVnP=v Date: Tue, 13 Sep 2022 16:36:58 -0700 Subject: [PATCH 16/21] updates for running on mat3ra cloud --- dmrdjenovich/energy_convergence.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/dmrdjenovich/energy_convergence.py b/dmrdjenovich/energy_convergence.py index 82693e93..ec9076a1 100644 --- a/dmrdjenovich/energy_convergence.py +++ b/dmrdjenovich/energy_convergence.py @@ -1,9 +1,9 @@ from computing.resources import Resources from convergence import Convergence +import sys def converge_energy(dir, encut, thresh): conv = EnergyConvergence(dir, encut, thresh, Resources(1, -1), homogeneous_k=True) - class EnergyConvergence(Convergence): """ @@ -23,3 +23,8 @@ def __init__(self, dir, encut, thresh, rsx, input_name="input.txt", meta=None, o def get_results(self, analysis): energies = analysis.get_energy() return energies[len(energies) - 1] + +def cmd_line(): + converge_energy(sys.argv[1], float(sys.argv[2]), float(sys.argv[3])) + +cmd_line() From fa5bd1a0b29e880919751f360a60ec3741f5c7dc Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Tue, 13 Sep 2022 16:50:08 -0700 Subject: [PATCH 17/21] update for running on mat3ra platform --- dmrdjenovich/job.pbs | 14 ++++++++++++++ 1 file changed, 14 insertions(+) create mode 100644 dmrdjenovich/job.pbs diff --git a/dmrdjenovich/job.pbs b/dmrdjenovich/job.pbs new file mode 100644 index 00000000..9b6f4ae8 --- /dev/null +++ b/dmrdjenovich/job.pbs @@ -0,0 +1,14 @@ +#!/bin/bash + +#PBS -N Auto-Convergence-Tests +#PBS -j oe +#PBS -l nodes=1 +#PBS -l ppn=1 +#PBS -l walltime=00:00:15:00 +#PBS -q D + +module add espresso/540-i-174-impi-044 + +cd /home/dmrdjenovich/example_1 + +python /home/dmrdjenovich/rewotes/rewotes/dmrdjenovich/energy_convergence.py . 11.1 0.001 \ No newline at end of file From 75802f8281de334408a21f9f667be600eda3f7a4 Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Tue, 13 Sep 2022 16:52:56 -0700 Subject: [PATCH 18/21] update for running on mat3ra platform --- dmrdjenovich/job.pbs | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dmrdjenovich/job.pbs b/dmrdjenovich/job.pbs index 9b6f4ae8..41ecf9d5 100644 --- a/dmrdjenovich/job.pbs +++ b/dmrdjenovich/job.pbs @@ -9,6 +9,6 @@ module add espresso/540-i-174-impi-044 -cd /home/dmrdjenovich/example_1 +cd /home/dmrdjenovich/example_1/static-beta-tin python /home/dmrdjenovich/rewotes/rewotes/dmrdjenovich/energy_convergence.py . 11.1 0.001 \ No newline at end of file From 32654f4b086c9c5ab3577bd8c6d01096fcc7f365 Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Tue, 13 Sep 2022 17:27:56 -0700 Subject: [PATCH 19/21] Reconfigured files for a local test. --- dmrdjenovich/.DS_Store | Bin 8196 -> 8196 bytes dmrdjenovich/Convergence.py | 6 +- dmrdjenovich/convergence.pyc | Bin 6172 -> 6235 bytes dmrdjenovich/energy_convergence.py | 5 +- dmrdjenovich/example-1/.DS_Store | Bin 0 -> 6148 bytes .../example-1/static-beta-tin/.DS_Store | Bin 0 -> 6148 bytes .../static-beta-tin/Si.pbe-rrkj.UPF.txt | 2041 +++++++++++++++++ .../beta_relax.save/Si.pbe-rrkj.UPF.txt | 2041 +++++++++++++++++ .../beta_relax.save/charge-density.dat | Bin 0 -> 21088 bytes .../beta_relax.save/data-file-schema.xml | 475 ++++ .../static-beta-tin/beta_relax.save/wfc1.dat | Bin 0 -> 19640 bytes .../static-beta-tin/beta_relax.save/wfc2.dat | Bin 0 -> 19844 bytes .../static-beta-tin/beta_relax.save/wfc3.dat | Bin 0 -> 18620 bytes .../static-beta-tin/beta_relax.save/wfc4.dat | Bin 0 -> 18620 bytes .../example-1/static-beta-tin/beta_relax.xml | 671 ++++++ .../example-1/static-beta-tin/input.txt | 30 + .../example-1/static-beta-tin/output.txt | 345 +++ .../example-1/static-beta-tin/stderr.txt | 0 .../example-1/static-beta-tin/stdout.txt | 6 + .../static-diamond-cubic/Si.pbe-rrkj.UPF.txt | 2041 +++++++++++++++++ .../diamond_relax.save/Si.pbe-rrkj.UPF.txt | 2041 +++++++++++++++++ .../diamond_relax.save/charge-density.dat | Bin 0 -> 46008 bytes .../diamond_relax.save/data-file-schema.xml | 829 +++++++ .../diamond_relax.save/wfc1.dat | Bin 0 -> 13952 bytes .../diamond_relax.save/wfc2.dat | Bin 0 -> 16156 bytes .../diamond_relax.save/wfc3.dat | Bin 0 -> 15852 bytes .../static-diamond-cubic/diamond_relax.xml | 829 +++++++ .../example-1/static-diamond-cubic/input.txt | 26 + .../example-1/static-diamond-cubic/output.txt | 251 ++ dmrdjenovich/job.pbs | 3 +- dmrdjenovich/simulation/qe_run.py | 12 +- dmrdjenovich/simulation/qe_run.pyc | Bin 4026 -> 4117 bytes 32 files changed, 11645 insertions(+), 7 deletions(-) create mode 100644 dmrdjenovich/example-1/.DS_Store create mode 100644 dmrdjenovich/example-1/static-beta-tin/.DS_Store create mode 100644 dmrdjenovich/example-1/static-beta-tin/Si.pbe-rrkj.UPF.txt create mode 100644 dmrdjenovich/example-1/static-beta-tin/beta_relax.save/Si.pbe-rrkj.UPF.txt create mode 100644 dmrdjenovich/example-1/static-beta-tin/beta_relax.save/charge-density.dat create mode 100644 dmrdjenovich/example-1/static-beta-tin/beta_relax.save/data-file-schema.xml create mode 100644 dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc1.dat create mode 100644 dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc2.dat create mode 100644 dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc3.dat create mode 100644 dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc4.dat create mode 100644 dmrdjenovich/example-1/static-beta-tin/beta_relax.xml create mode 100644 dmrdjenovich/example-1/static-beta-tin/input.txt create mode 100644 dmrdjenovich/example-1/static-beta-tin/output.txt create mode 100644 dmrdjenovich/example-1/static-beta-tin/stderr.txt create mode 100644 dmrdjenovich/example-1/static-beta-tin/stdout.txt create mode 100644 dmrdjenovich/example-1/static-diamond-cubic/Si.pbe-rrkj.UPF.txt create mode 100644 dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/Si.pbe-rrkj.UPF.txt create mode 100644 dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/charge-density.dat create mode 100644 dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/data-file-schema.xml create mode 100644 dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc1.dat create mode 100644 dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc2.dat create mode 100644 dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc3.dat create mode 100644 dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.xml create mode 100644 dmrdjenovich/example-1/static-diamond-cubic/input.txt create mode 100644 dmrdjenovich/example-1/static-diamond-cubic/output.txt diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store index e9b9417e8d99645395e058ef88e649d9f9a4bfc5..5f8867c38a4d82b61bf628dfaed5b6dacd5a0970 100644 GIT binary patch delta 122 zcmZp1XmOa}&nUGqU^hRb)Z|1#vCT>XQ&@yK8B!T47!nzB844J3fNWg`!^sZ9C$Ney e7g;*lM#z2hWYKcQ&Fm82SSG(0oI*fl2_pca4j`=n delta 74 zcmZp1XmOa}&nU4mU^hRb#NXQ&=WH5fhz!LbQ>?($Gvt!PL}rbD-EZ#)%Do RH?vE8W10L`&>vmq7XXk^865xs diff --git a/dmrdjenovich/Convergence.py b/dmrdjenovich/Convergence.py index 3c8802ae..94c2f11f 100644 --- a/dmrdjenovich/Convergence.py +++ b/dmrdjenovich/Convergence.py @@ -89,6 +89,7 @@ def run(self, envr): if not sim_next.run(envr): print("Error encountered in simulation.") return False + return True def next_executable(self): self.spec.set_k_points(self.k) @@ -100,7 +101,10 @@ def next_executable(self): def next_k(self): last_k = self.k if self.homogeneous_k: - self.k = [x + 1 for x in last_k] + self.k = list(last_k) + self.k[0] += 1 + self.k[1] += 1 + self.k[2] += 1 else: lin_density = [last_k[i]/self.r_lengths[i] for i in range(0, len(self.r_lengths))] 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Ry +Suggested minimum cutoff for charge density: 0. 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/dev/null +++ b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 2.500 2.600 0.000000 +3P 0 1 2.00 2.500 2.600 0.000000 +Generation configuration: not available. + + + + + +1.770537269050000e-4 1.797295513200000e-4 1.824458156420000e-4 1.852031310430000e-4 +1.880021179300000e-4 1.908434060860000e-4 1.937276348130000e-4 1.966554530760000e-4 +1.996275196450000e-4 2.026445032490000e-4 2.057070827210000e-4 2.088159471540000e-4 +2.119717960560000e-4 2.151753395060000e-4 2.184272983160000e-4 2.217284041890000e-4 +2.250793998890000e-4 2.284810394030000e-4 2.319340881150000e-4 2.354393229750000e-4 +2.389975326770000e-4 2.426095178310000e-4 2.462760911500000e-4 2.499980776290000e-4 +2.537763147300000e-4 2.576116525730000e-4 2.615049541240000e-4 2.654570953930000e-4 +2.694689656280000e-4 2.735414675170000e-4 2.776755173910000e-4 2.818720454280000e-4 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1.078086038022900e-3 2.710505431213761e-19 4.336808689942018e-19 + 1.626303258728257e-19 1.078086038022900e-3 -5.421010862427522e-19 + 4.336808689942018e-19 -7.589415207398531e-19 4.377503291168859e-3 + + + 0 + + + 5.422970000000000e-1 + 5.618891716003418e-1 + + + 4.052550000000000e-1 + 4.187479019165039e-1 + + + + diff --git a/dmrdjenovich/example-1/static-beta-tin/input.txt b/dmrdjenovich/example-1/static-beta-tin/input.txt new file mode 100644 index 00000000..c5f7159c --- /dev/null +++ b/dmrdjenovich/example-1/static-beta-tin/input.txt @@ -0,0 +1,30 @@ +&CONTROL +calculation=scf +pseudo_dir=. +tprnfor=.true. +prefix=beta_relax +outdir=. +tstress=.true. +/ +&SYSTEM +nbnd=12 +ecutwfc=14.6997235299 +occupations=smearing +celldm(1)=8.851118 +ibrav=7 +celldm(3)=0.450000 +degauss=1.0E-4 +smearing=gaussian +nat=2 +ntyp=1 +/ +&ELECTRONS +mixing_beta=0.4 +conv_thr=1.0E-6 +/ +ATOMIC_SPECIES +Si 28.085000 Si.pbe-rrkj.UPF.txt +ATOMIC_POSITIONS crystal +Si 0.000000 0.000000 0.000000Si 0.500000 0.250000 -0.250000 +K_POINTS automatic +5 5 5 0 0 0 diff --git a/dmrdjenovich/example-1/static-beta-tin/output.txt b/dmrdjenovich/example-1/static-beta-tin/output.txt new file mode 100644 index 00000000..fb82e263 --- /dev/null +++ b/dmrdjenovich/example-1/static-beta-tin/output.txt @@ -0,0 +1,345 @@ + + Program PWSCF v.6.4.1 starts on 30Nov2019 at 0:10:38 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Reading input from /Users/david/Library/Mobile Documents/com~apple~CloudDocs/MSE 215/DFT/convergeBeta/(5,200)/input.txt + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 193 193 93 1165 1165 363 + + + + bravais-lattice index = 7 + lattice parameter (alat) = 8.8511 a.u. + unit-cell volume = 156.0188 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 12 + kinetic-energy cutoff = 14.6997 Ry + charge density cutoff = 58.7989 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.4000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) + + celldm(1)= 8.851118 celldm(2)= 0.000000 celldm(3)= 0.450000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.500000 -0.500000 0.225000 ) + a(2) = ( 0.500000 0.500000 0.225000 ) + a(3) = ( -0.500000 -0.500000 0.225000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 -1.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 2.222222 ) + b(3) = ( -1.000000 0.000000 2.222222 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pbe-rrkj.UPF.txt + MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 883 points, 3 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 16 Sym. Ops., with inversion, found ( 8 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.5000000 0.0000000 0.1125000 ) + + number of k points= 18 gaussian smearing, width (Ry)= 0.0001 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000 + k( 2) = ( -0.2000000 0.0000000 0.4444444), wk = 0.1280000 + k( 3) = ( -0.4000000 0.0000000 0.8888889), wk = 0.1280000 + k( 4) = ( -0.2000000 0.2000000 0.8888889), wk = 0.1280000 + k( 5) = ( -0.4000000 0.2000000 1.3333333), wk = 0.2560000 + k( 6) = ( 0.4000000 0.2000000 -0.4444444), wk = 0.2560000 + k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0640000 + k( 8) = ( -0.4000000 0.4000000 1.7777778), wk = 0.1280000 + k( 9) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0640000 + k( 10) = ( 0.0000000 0.0000000 0.8888889), wk = 0.0320000 + k( 11) = ( -0.2000000 0.0000000 1.3333333), wk = 0.1280000 + k( 12) = ( 0.6000000 0.0000000 -0.4444444), wk = 0.1280000 + k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0640000 + k( 14) = ( -0.2000000 0.2000000 1.7777778), wk = 0.1280000 + k( 15) = ( 0.6000000 0.2000000 0.0000000), wk = 0.1280000 + k( 16) = ( 0.4000000 -0.6000000 -1.3333333), wk = 0.1280000 + k( 17) = ( 0.0000000 0.0000000 1.7777778), wk = 0.0320000 + k( 18) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0640000 + + Dense grid: 1165 G-vectors FFT dimensions: ( 16, 16, 16) + + Estimated max dynamical RAM per process > 1.78 MB + + Initial potential from superposition of free atoms + + starting charge 7.99889, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + 4 random wfcs + + total cpu time spent up to now is 0.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 14.70 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.6 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.65E-04, avg # of iterations = 1.3 + + total cpu time spent up to now is 0.3 secs + + total energy = -15.56658056 Ry + Harris-Foulkes estimate = -15.56916329 Ry + estimated scf accuracy < 0.02117256 Ry + + iteration # 2 ecut= 14.70 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 2.65E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.3 secs + + total energy = -15.56643387 Ry + Harris-Foulkes estimate = -15.56687227 Ry + estimated scf accuracy < 0.00619196 Ry + + iteration # 3 ecut= 14.70 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 7.74E-05, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.4 secs + + total energy = -15.56677101 Ry + Harris-Foulkes estimate = -15.56676424 Ry + estimated scf accuracy < 0.00013937 Ry + + iteration # 4 ecut= 14.70 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.74E-06, avg # of iterations = 3.3 + + total cpu time spent up to now is 0.5 secs + + total energy = -15.56678340 Ry + Harris-Foulkes estimate = -15.56678371 Ry + estimated scf accuracy < 0.00000116 Ry + + iteration # 5 ecut= 14.70 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.46E-08, avg # of iterations = 2.5 + + total cpu time spent up to now is 0.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 135 PWs) bands (ev): + + -2.6874 9.1350 9.1350 9.3300 13.2802 20.4399 21.9010 21.9010 + 23.1437 32.6439 32.8542 33.3085 + + k =-0.2000 0.0000 0.4444 ( 146 PWs) bands (ev): + + -1.1416 8.1855 9.3732 12.8080 16.0398 18.1461 20.1210 23.0751 + 23.3804 24.6756 24.9865 27.1697 + + k =-0.4000 0.0000 0.8889 ( 141 PWs) bands (ev): + + 3.3852 9.3763 11.1949 11.5682 14.7105 16.7712 18.6713 20.4477 + 21.4332 22.8372 26.9248 28.4177 + + k =-0.2000 0.2000 0.8889 ( 144 PWs) bands (ev): + + 2.8880 9.7192 12.4236 12.5865 14.3620 16.8211 17.9023 19.1902 + 21.4865 21.9771 24.3333 30.7922 + + k =-0.4000 0.2000 1.3333 ( 145 PWs) bands (ev): + + 4.8476 7.1488 9.9218 12.1822 14.0549 16.0762 19.6210 22.2897 + 23.3726 25.3230 26.9874 27.7118 + + k = 0.4000 0.2000-0.4444 ( 150 PWs) bands (ev): + + -0.1137 4.8822 9.9129 14.5846 14.6668 18.4367 20.0437 21.7466 + 23.1294 27.4191 28.5417 30.9959 + + k = 0.2000 0.2000 0.0000 ( 150 PWs) bands (ev): + + -2.1707 5.3631 9.6108 11.4067 16.3495 16.7835 18.6680 26.1974 + 26.4426 32.0412 32.0854 32.1583 + + k =-0.4000 0.4000 1.7778 ( 150 PWs) bands (ev): + + 1.9174 1.9210 11.7669 11.8485 16.0621 16.7753 20.4423 21.9062 + 27.5804 27.6382 30.2592 32.2051 + + k = 0.4000 0.4000 0.0000 ( 152 PWs) bands (ev): + + -0.6201 1.9229 11.0447 13.0637 13.4406 15.4846 22.1339 27.4808 + 30.8051 30.8673 31.4362 31.4460 + + k = 0.0000 0.0000 0.8889 ( 147 PWs) bands (ev): + + 2.3876 11.4482 13.6560 13.6560 13.8333 16.0821 16.0821 17.9126 + 18.5384 25.8266 26.1566 26.1566 + + k =-0.2000 0.0000 1.3333 ( 151 PWs) bands (ev): + + 6.2038 7.6492 9.3685 9.7653 11.5311 18.3607 19.1846 22.5673 + 25.9236 27.4881 28.2073 29.2831 + + k = 0.6000 0.0000-0.4444 ( 151 PWs) bands (ev): + + 0.9016 5.2359 6.7788 10.9678 16.9751 20.1655 22.5861 24.6551 + 24.7560 26.7355 27.6310 33.2972 + + k = 0.4000 0.0000 0.0000 ( 149 PWs) bands (ev): + + -1.6536 5.2844 6.7073 13.3687 14.8647 17.7291 22.6556 22.7396 + 29.5349 30.4257 32.1487 33.3673 + + k =-0.2000 0.2000 1.7778 ( 152 PWs) bands (ev): + + 2.8787 2.8906 8.1055 8.1264 16.9720 21.5812 23.5067 24.9134 + 28.4730 28.5465 28.9273 29.9994 + + k = 0.6000 0.2000 0.0000 ( 153 PWs) bands (ev): + + -0.1134 2.3934 7.6169 10.0267 17.1754 19.5942 22.7881 26.6584 + 29.3033 30.0734 31.2996 32.7979 + + k = 0.4000-0.6000-1.3333 ( 144 PWs) bands (ev): + + 4.3695 6.7535 11.6165 11.6804 15.7949 18.0607 18.4732 19.9367 + 22.2223 22.6786 27.3489 27.9557 + + k = 0.0000 0.0000 1.7778 ( 162 PWs) bands (ev): + + 4.2085 4.2347 5.8272 5.8272 16.7404 24.6552 27.2053 27.2053 + 28.4276 28.4276 29.1479 30.1305 + + k = 0.8000 0.0000 0.0000 ( 156 PWs) bands (ev): + + 1.3724 3.2451 4.8333 6.6675 21.5969 23.8532 25.2014 25.5118 + 27.8035 30.2646 30.6120 32.1317 + + the Fermi energy is 14.0535 ev + +! total energy = -15.56678401 Ry + Harris-Foulkes estimate = -15.56678401 Ry + estimated scf accuracy < 0.00000013 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = 10.77506460 Ry + hartree contribution = 0.16350113 Ry + xc contribution = -5.27487146 Ry + ewald contribution = -21.23047605 Ry + smearing contrib. (-TS) = -0.00000223 Ry + + convergence has been achieved in 5 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= 640.76 + 0.00215617 0.00000000 0.00000000 317.18 0.00 0.00 + 0.00000000 0.00215617 -0.00000000 0.00 317.18 -0.00 + 0.00000000 -0.00000000 0.00875501 0.00 -0.00 1287.91 + + + Writing output data file beta_relax.save/ + + init_run : 0.04s CPU 0.04s WALL ( 1 calls) + electrons : 0.41s CPU 0.42s WALL ( 1 calls) + forces : 0.00s CPU 0.00s WALL ( 1 calls) + stress : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.02s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.35s CPU 0.36s WALL ( 6 calls) + sum_band : 0.05s CPU 0.05s WALL ( 6 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 270 calls) + cegterg : 0.34s CPU 0.35s WALL ( 108 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 0.22s CPU 0.23s WALL ( 373 calls) + g_psi : 0.00s CPU 0.00s WALL ( 247 calls) + cdiaghg : 0.08s CPU 0.08s WALL ( 337 calls) + + Called by h_psi: + h_psi:pot : 0.21s CPU 0.23s WALL ( 373 calls) + h_psi:calbec : 0.01s CPU 0.01s WALL ( 373 calls) + vloc_psi : 0.19s CPU 0.21s WALL ( 373 calls) + add_vuspsi : 0.01s CPU 0.01s WALL ( 373 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 463 calls) + fft : 0.00s CPU 0.00s WALL ( 68 calls) + ffts : 0.00s CPU 0.00s WALL ( 6 calls) + fftw : 0.19s CPU 0.20s WALL ( 8076 calls) + + Parallel routines + + PWSCF : 0.54s CPU 0.57s WALL + + + This run was terminated on: 0:10:39 30Nov2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG diff --git a/dmrdjenovich/example-1/static-beta-tin/stderr.txt b/dmrdjenovich/example-1/static-beta-tin/stderr.txt new file mode 100644 index 00000000..e69de29b diff --git a/dmrdjenovich/example-1/static-beta-tin/stdout.txt b/dmrdjenovich/example-1/static-beta-tin/stdout.txt new file mode 100644 index 00000000..5bde05fa --- /dev/null +++ b/dmrdjenovich/example-1/static-beta-tin/stdout.txt @@ -0,0 +1,6 @@ +/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/example-1/static-beta-tin +/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/example-1/static-beta-tin/input.txt +/Users/david/Documents/Berkeley/Courses/Year 6/MSE 215/DFT/convergeBeta/(5,200)/output.txt +/Users/david/Documents/Berkeley/Courses/Year 6/MSE 215/DFT/convergeBeta/(5,200)/beta_relax.xml +/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/example-1/static-beta-tin/output.txt +/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/example-1/static-beta-tin/beta_relax.xml diff --git a/dmrdjenovich/example-1/static-diamond-cubic/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example-1/static-diamond-cubic/Si.pbe-rrkj.UPF.txt new file mode 100644 index 00000000..f2abcf75 --- /dev/null +++ b/dmrdjenovich/example-1/static-diamond-cubic/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 2.500 2.600 0.000000 +3P 0 1 2.00 2.500 2.600 0.000000 +Generation configuration: not available. + + + + + +1.770537269050000e-4 1.797295513200000e-4 1.824458156420000e-4 1.852031310430000e-4 +1.880021179300000e-4 1.908434060860000e-4 1.937276348130000e-4 1.966554530760000e-4 +1.996275196450000e-4 2.026445032490000e-4 2.057070827210000e-4 2.088159471540000e-4 +2.119717960560000e-4 2.151753395060000e-4 2.184272983160000e-4 2.217284041890000e-4 +2.250793998890000e-4 2.284810394030000e-4 2.319340881150000e-4 2.354393229750000e-4 +2.389975326770000e-4 2.426095178310000e-4 2.462760911500000e-4 2.499980776290000e-4 +2.537763147300000e-4 2.576116525730000e-4 2.615049541240000e-4 2.654570953930000e-4 +2.694689656280000e-4 2.735414675170000e-4 2.776755173910000e-4 2.818720454280000e-4 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00000000..f2abcf75 --- /dev/null +++ b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/Si.pbe-rrkj.UPF.txt @@ -0,0 +1,2041 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: Si +Functional: SLA PW PBE PBE +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 2.500 2.600 0.000000 +3P 0 1 2.00 2.500 2.600 0.000000 +Generation configuration: not available. + + + + + +1.770537269050000e-4 1.797295513200000e-4 1.824458156420000e-4 1.852031310430000e-4 +1.880021179300000e-4 1.908434060860000e-4 1.937276348130000e-4 1.966554530760000e-4 +1.996275196450000e-4 2.026445032490000e-4 2.057070827210000e-4 2.088159471540000e-4 +2.119717960560000e-4 2.151753395060000e-4 2.184272983160000e-4 2.217284041890000e-4 +2.250793998890000e-4 2.284810394030000e-4 2.319340881150000e-4 2.354393229750000e-4 +2.389975326770000e-4 2.426095178310000e-4 2.462760911500000e-4 2.499980776290000e-4 +2.537763147300000e-4 2.576116525730000e-4 2.615049541240000e-4 2.654570953930000e-4 +2.694689656280000e-4 2.735414675170000e-4 2.776755173910000e-4 2.818720454280000e-4 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2019 + + + + 1 + 1 + 1 + 1 + 1 + 1 + + + + + scf + from_scratch + diamond_relax + . + . + true + true + true + low + 10000000 + 1 + 5.000000000000000e-5 + 5.000000000000000e-4 + 5.000000000000000e-1 + low + 100000 + + + + 2.808500000000000e1 + Si.pbe-rrkj.UPF.txt + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + -2.750000000000000e0 2.750000000000000e0 2.750000000000000e0 + + + -5.500000000000000e0 0.000000000000000e0 5.500000000000000e0 + 0.000000000000000e0 5.500000000000000e0 5.500000000000000e0 + -5.500000000000000e0 5.500000000000000e0 0.000000000000000e0 + + + + PBE + + + false + false + false + + + 0.000000000000000e0 + fixed + + + false + 5.512396323711807e0 + 2.204958529484723e1 + + + davidson + plain + 4.000000000000000e-1 + 5.000000000000000e-7 + 8 + 100 + false + false + false + false + 0.000000000000000e0 + false + 20 + 20 + + + Monkhorst-Pack + + + none + 1.000000000000000e2 + false + false + + + none + 0.000000000000000e0 + 5.119582308056977e4 + 0.000000000000000e0 + false + false + false + + + false + false + false + false + false + false + + + + + + true + 5 + 3.053217430811287e-7 + + + + false + false + false + false + + + + 2.808500000000000e1 + Si.pbe-rrkj.UPF.txt + + + + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + -2.750000000000000e0 2.750000000000000e0 2.750000000000000e0 + + + -5.500000000000000e0 0.000000000000000e0 5.500000000000000e0 + 0.000000000000000e0 5.500000000000000e0 5.500000000000000e0 + -5.500000000000000e0 5.500000000000000e0 0.000000000000000e0 + + + + 48 + 48 + 0 + + crystal_symmetry + + 1.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 + 0.000000000000000e0 0.000000000000000e0 1.000000000000000e0 + + 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 + + 1 2 + + + + crystal_symmetry + + 0.000000000000000e0 1.000000000000000e0 0.000000000000000e0 + 1.000000000000000e0 0.000000000000000e0 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1.000000000000000e0 + + + + + 3.209883240645392e-35 3.209883240645392e-35 -3.209883240645392e-35 + -3.209883240645392e-35 -3.209883240645392e-35 3.209883240645392e-35 + + + -3.063337947644426e-4 0.000000000000000e0 0.000000000000000e0 + 0.000000000000000e0 -3.063337947644426e-4 5.421010862427522e-20 + 0.000000000000000e0 5.421010862427522e-20 -3.063337947644426e-4 + + + 0 + + + 1.625800000000000e-1 + 1.687190532684326e-1 + + + 5.554199999999999e-2 + 5.583810806274414e-2 + + + + diff --git a/dmrdjenovich/example-1/static-diamond-cubic/input.txt b/dmrdjenovich/example-1/static-diamond-cubic/input.txt new file mode 100644 index 00000000..be417f20 --- /dev/null +++ b/dmrdjenovich/example-1/static-diamond-cubic/input.txt @@ -0,0 +1,26 @@ +&control +calculation='scf' +outdir='.' +prefix='diamond_relax' +pseudo_dir='.' +tprnfor=.true., +tstress=.true. +/ +&system +ibrav=2, +celldm(1)=11.000000, +nat=2, +ntyp=1, +ecutwfc=11.024792647423613, +/ +&electrons +conv_thr=1.0E-6, +mixing_beta=0.4 +/ +ATOMIC_SPECIES +Si 28.085000 Si.pbe-rrkj.UPF.txt +ATOMIC_POSITIONS crystal +Si 0.000000 0.000000 0.000000 +Si 0.250000 0.250000 0.250000 +K_POINTS automatic +2 2 2 0 0 0 \ No newline at end of file diff --git a/dmrdjenovich/example-1/static-diamond-cubic/output.txt b/dmrdjenovich/example-1/static-diamond-cubic/output.txt new file mode 100644 index 00000000..acc33f85 --- /dev/null +++ b/dmrdjenovich/example-1/static-diamond-cubic/output.txt @@ -0,0 +1,251 @@ + + Program PWSCF v.6.4.1 starts on 30Nov2019 at 0: 8:18 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + Reading input from /Users/david/Library/Mobile Documents/com~apple~CloudDocs/MSE 215/DFT/convergeDiamond/(2,150)/input.txt + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 187 187 61 1639 1639 331 + + + + bravais-lattice index = 2 + lattice parameter (alat) = 11.0000 a.u. + unit-cell volume = 332.7500 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + kinetic-energy cutoff = 11.0248 Ry + charge density cutoff = 44.0992 Ry + convergence threshold = 1.0E-06 + mixing beta = 0.4000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) + + celldm(1)= 11.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PseudoPot. # 1 for Si read from file: + ./Si.pbe-rrkj.UPF.txt + MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d + Pseudo is Norm-conserving, Zval = 4.0 + Generated by new atomic code, or converted to UPF format + Using radial grid of 883 points, 3 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + + atomic species valence mass pseudopotential + Si 4.00 28.08500 Si( 1.00) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 ) + + number of k points= 3 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 + k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 1.0000000 + k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.7500000 + + Dense grid: 1639 G-vectors FFT dimensions: ( 20, 20, 20) + + Estimated max dynamical RAM per process > 1.59 MB + + Initial potential from superposition of free atoms + + starting charge 7.99889, renormalised to 8.00000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 8.96E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53399989 Ry + Harris-Foulkes estimate = -15.54456435 Ry + estimated scf accuracy < 0.07876209 Ry + + iteration # 2 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 9.85E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53105558 Ry + Harris-Foulkes estimate = -15.53476647 Ry + estimated scf accuracy < 0.02535267 Ry + + iteration # 3 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 3.17E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53209312 Ry + Harris-Foulkes estimate = -15.53209988 Ry + estimated scf accuracy < 0.00023191 Ry + + iteration # 4 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 2.90E-06, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.1 secs + + total energy = -15.53220781 Ry + Harris-Foulkes estimate = -15.53220666 Ry + estimated scf accuracy < 0.00000494 Ry + + iteration # 5 ecut= 11.02 Ry beta= 0.40 + Davidson diagonalization with overlap + ethr = 6.17E-08, avg # of iterations = 3.0 + + total cpu time spent up to now is 0.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 181 PWs) bands (ev): + + -6.0814 4.5468 4.5468 4.5468 + + k = 0.5000-0.5000 0.5000 ( 210 PWs) bands (ev): + + -4.2342 -1.5886 3.4923 3.4923 + + k = 0.0000-1.0000 0.0000 ( 206 PWs) bands (ev): + + -2.6407 -2.6407 2.1435 2.1435 + + highest occupied level (ev): 4.5468 + +! total energy = -15.53220947 Ry + Harris-Foulkes estimate = -15.53220942 Ry + estimated scf accuracy < 0.00000031 Ry + + The total energy is the sum of the following terms: + + one-electron contribution = 3.37994432 Ry + hartree contribution = 1.43022598 Ry + xc contribution = -4.67169451 Ry + ewald contribution = -15.67068527 Ry + + convergence has been achieved in 5 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 + atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + Computing stress (Cartesian axis) and pressure + + total stress (Ry/bohr**3) (kbar) P= -90.13 + -0.00061267 0.00000000 0.00000000 -90.13 0.00 0.00 + 0.00000000 -0.00061267 0.00000000 0.00 -90.13 0.00 + 0.00000000 0.00000000 -0.00061267 0.00 0.00 -90.13 + + + Writing output data file diamond_relax.save/ + + init_run : 0.02s CPU 0.03s WALL ( 1 calls) + electrons : 0.06s CPU 0.06s WALL ( 1 calls) + forces : 0.00s CPU 0.00s WALL ( 1 calls) + stress : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.03s CPU 0.03s WALL ( 6 calls) + sum_band : 0.01s CPU 0.01s WALL ( 6 calls) + v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 45 calls) + cegterg : 0.03s CPU 0.03s WALL ( 18 calls) + + Called by sum_band: + + Called by *egterg: + h_psi : 0.03s CPU 0.03s WALL ( 57 calls) + g_psi : 0.00s CPU 0.00s WALL ( 36 calls) + cdiaghg : 0.00s CPU 0.00s WALL ( 51 calls) + + Called by h_psi: + h_psi:pot : 0.03s CPU 0.03s WALL ( 57 calls) + h_psi:calbec : 0.00s CPU 0.00s WALL ( 57 calls) + vloc_psi : 0.03s CPU 0.03s WALL ( 57 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 57 calls) + + General routines + calbec : 0.00s CPU 0.00s WALL ( 72 calls) + fft : 0.01s CPU 0.01s WALL ( 68 calls) + ffts : 0.00s CPU 0.00s WALL ( 6 calls) + fftw : 0.03s CPU 0.03s WALL ( 480 calls) + + Parallel routines + + PWSCF : 0.16s CPU 0.17s WALL + + + This run was terminated on: 0: 8:19 30Nov2019 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG diff --git a/dmrdjenovich/job.pbs b/dmrdjenovich/job.pbs index 41ecf9d5..60943760 100644 --- a/dmrdjenovich/job.pbs +++ b/dmrdjenovich/job.pbs @@ -11,4 +11,5 @@ module add espresso/540-i-174-impi-044 cd /home/dmrdjenovich/example_1/static-beta-tin -python /home/dmrdjenovich/rewotes/rewotes/dmrdjenovich/energy_convergence.py . 11.1 0.001 \ No newline at end of file +python /home/dmrdjenovich/rewotes/rewotes/dmrdjenovich/energy_convergence.py . 11.1 0.001 + diff --git a/dmrdjenovich/simulation/qe_run.py b/dmrdjenovich/simulation/qe_run.py index 70462be7..fbf06207 100644 --- a/dmrdjenovich/simulation/qe_run.py +++ b/dmrdjenovich/simulation/qe_run.py @@ -33,10 +33,14 @@ def get_shell_name(self): return "bash" def get_shell_string(self): - return "mpirun -np " + \ - str(self.spec.get_nodes()*QERun.PROCESSES_PER_NODE) + \ - " pw.x -in " + \ - self.input_file + """ + "mpirun -np " + \ + str(self.spec.get_nodes()*QERun.PROCESSES_PER_NODE) + \ + " pw.x -in " + \ + self.input_file + """ + return "java -jar /Users/david/Desktop/Update.jar ." + def get_std_out(self): return os.path.join(self.dir, "stdout.txt") diff --git a/dmrdjenovich/simulation/qe_run.pyc b/dmrdjenovich/simulation/qe_run.pyc index 80d12112540e4f36ff68d00f2445c268f7ac5c51..0873702b589a50a254e581c4f66dd1a0429bf02d 100644 GIT binary patch delta 452 zcmdlbKUIN^`7OzacWMQUU5NcvR-;>Nqk;@N@}r&rdFV9P-&iCK#;$)YjCh@aD0Gk zP`sbNi>oG*ZY70+a=i)#-ON0Yp}`1KK_+JA6_l35r)B1(!d+3U4RljhVp*bsZdPKE zf_`XmYEiL%N@7`NioQ!~adt_5fqrN~N@7W>9!OqKgJE(VNB-nYHc2*+ml)V5cd^}P z)SaBg9>^^OI5($Z5jJ22n8Cn#-53gcGO^?zzdm zTpw8Ffg)y`o498(sz`wh0fk+VB8cDu5g-jg+#o_0L?}$Q=dEOw1TsA*@8yl2{E$^b zj~67t2O!`HtQvE6J5zB3MOC-h%X?bodJ(!3JD}g0&YTf#Vc5BqaZee zg|DEMq*Bla(B9Tp5bVVnEaqb_KmW|!1urFK{5aP3)RSt-%QOINQbaXEM?eg40niuF zPeB3@8_-WfE)n2$QsD7Og11*SNZpKV;^DA2Itqh&I1D0->R@=hdJ@!oVNg|6k^z~= zBQ3ee5DvQWemLlKBTXX#*v=M&!Z&k(kE&?$Jz$gtzN;@$!-t7oJ5L=w%kc2ojPcBL z#R@j1kH3b8uVx||vgRj+mk>)>i ziBZ8T=T!QXZlTJy8hVDi4kOE$WaJnHMv*bc;5FLETepX{J5LWSyKRxjYxm|4BEv)X From a47ec235d106570086fcd5ae388ea3d9b32c9725 Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Tue, 13 Sep 2022 17:30:09 -0700 Subject: [PATCH 20/21] final file for local test --- dmrdjenovich/example-1/.DS_Store | Bin 6148 -> 6148 bytes dmrdjenovich/local_test.sh | 2 ++ 2 files changed, 2 insertions(+) create mode 100644 dmrdjenovich/local_test.sh diff --git a/dmrdjenovich/example-1/.DS_Store b/dmrdjenovich/example-1/.DS_Store index 39db6e94093e7ba0a9dd6eae6da27801fac3e8fc..96f6387f05ce3d36e7e303055795585cac7791a5 100644 GIT binary patch delta 99 zcmZoMXffDe$-=l}vK33AyF_)hg^_`df{D37t&T#qxjBe!Y*t&#$sww&Zygk$os*lF h-^Bn1jEoSPffq`{sP4%;EJ~Y2SwAstX5;wB4*+kE6X^f| delta 100 zcmZoMXffDe$-=mEvK33Ahh%lNp{bdfj)I|uQLT(^b diff --git a/dmrdjenovich/local_test.sh b/dmrdjenovich/local_test.sh new file mode 100644 index 00000000..5f31836a --- /dev/null +++ b/dmrdjenovich/local_test.sh @@ -0,0 +1,2 @@ + +python energy_convergence.py example-1/static-beta-tin 14.69972352989815 0.01 From a750d0ba60f8bcbbda110be2caa26624b5bf9710 Mon Sep 17 00:00:00 2001 From: David Mrdjenovich Date: Wed, 14 Sep 2022 07:47:37 -0700 Subject: [PATCH 21/21] final commit --- dmrdjenovich/.DS_Store | Bin 8196 -> 8196 bytes 1 file changed, 0 insertions(+), 0 deletions(-) diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store index 5f8867c38a4d82b61bf628dfaed5b6dacd5a0970..5633ee92968a65900c7f1496dab3daa878b61b3f 100644 GIT binary patch delta 53 rcmZp1XmQxESb)R8(pX2q(86$XpqTyUR|4^@aFNY{Vn5iCd7Bvlo`4R! delta 43 ucmZp1XmQxESb)RK*i1*k)Y4#bpqTyUR|4^@lWm0DH%}1T$qr?dFaiKF4GsPP