diff --git a/dmrdjenovich/.DS_Store b/dmrdjenovich/.DS_Store
new file mode 100644
index 00000000..5633ee92
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diff --git a/dmrdjenovich/Convergence.py b/dmrdjenovich/Convergence.py
new file mode 100644
index 00000000..94c2f11f
--- /dev/null
+++ b/dmrdjenovich/Convergence.py
@@ -0,0 +1,126 @@
+from computing.executable import Executable
+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
+
+import math
+import os
+import numpy as np
+
+class Convergence(Executable):
+ """
+ Class responsible for running a series of
+ Simulations to do a convergence test for
+ a given material system.
+ """
+
+ 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.input_name = 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(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)):
+ 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.homogeneous_k = homogeneous_k
+ self.rsx = rsx
+ self.k = self.spec.get_k_points()
+ self.ks = []
+ self.values = []
+
+ @staticmethod
+ def _set_obtuse_reciprocal_lattice(spec):
+ if spec.get_lattice_type() != 0:
+ return
+ try:
+ start = spec.get_lattice()
+ reci = reciprocal.get_reciprocal(start)
+ reci_obtuse = Voronoi.obtuse_basis(reci)
+ real_reci_obtuse = reciprocal.get_reciprocal(reci_obtuse)
+ unimodular = np.matmul(np.linalg.inv(start), real_reci_obtuse)
+ b_start = spec.get_positions()
+ b_end = list(np.matmul(np.linalg.inv(unimodular), b_start[1]))
+ spec.set_lattice(real_reci_obtuse)
+ spec.set_positions(b_start[0], b_end)
+ except Exception, e:
+ return
+
+ def get_results(self, analysis):
+ """
+ Extract the value used to test convergence using the
+ provided QEAnalysis object.
+ """
+ pass
+
+ def get_resources(self):
+ return self.rsx
+
+ def run(self, envr):
+ sim_start = self.next_executable()
+ 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.run(envr):
+ print("Error encountered in simulation.")
+ return False
+ 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):
+ print("Error encountered in simulation.")
+ return False
+ return True
+
+ def next_executable(self):
+ self.spec.set_k_points(self.k)
+ 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
+
+ def next_k(self):
+ last_k = self.k
+ if self.homogeneous_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))]
+ choice = lin_density.index(min(lin_density))
+ self.k = [x for x in last_k]
+ self.k[choice] += 1
+
+ class CustomRun(QERun):
+ def __init__(self, dir, spec, input_file):
+ super(Convergence.CustomRun, self).__init__(dir, spec, input_file=input_file)
+
+ class CustomProcess(QEProcess):
+ def __init__(self, dir, spec, parent):
+ super(Convergence.CustomProcess, self).__init__(dir, spec)
+ self.parent = parent
+ def get_results(self, analysis):
+ outcome = self.parent.get_results(analysis)
+ self.parent.ks.append(self.parent.k)
+ self.parent.values.append(outcome)
+ return outcome
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
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
new file mode 100644
index 00000000..67480560
--- /dev/null
+++ b/dmrdjenovich/computing/Executable.py
@@ -0,0 +1,23 @@
+
+class Executable(object):
+ """
+ Class representing a chunk of computational work.
+
+ Has time and node / cpu requirements, specified
+ by a Resources object.
+ """
+
+ def get_resources(self):
+ """
+ Returns the required resources for this
+ computational task.
+ """
+ pass
+
+ def run(self, envr):
+ """
+ Given a Resource object representing the
+ available computational resources, runs
+ this computational task.
+ """
+ pass
diff --git a/dmrdjenovich/computing/Resources.py b/dmrdjenovich/computing/Resources.py
new file mode 100644
index 00000000..750062bf
--- /dev/null
+++ b/dmrdjenovich/computing/Resources.py
@@ -0,0 +1,16 @@
+
+class Resources(object):
+ """
+ Class representing a measure of computational
+ work: has time and node / cpu requirements.
+ """
+
+ def __init__(self, nodes, time):
+ self.nodes = nodes
+ self.time = time
+
+ def get_nodes(self):
+ return self.nodes
+
+ def get_time(self):
+ return self.time
diff --git a/dmrdjenovich/computing/__init__.py b/dmrdjenovich/computing/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/dmrdjenovich/computing/__init__.pyc b/dmrdjenovich/computing/__init__.pyc
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diff --git a/dmrdjenovich/computing/b_executable.pyc b/dmrdjenovich/computing/b_executable.pyc
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diff --git a/dmrdjenovich/computing/b_executable_p2.py b/dmrdjenovich/computing/b_executable_p2.py
new file mode 100644
index 00000000..8b4609c7
--- /dev/null
+++ b/dmrdjenovich/computing/b_executable_p2.py
@@ -0,0 +1,94 @@
+from executable import Executable
+
+import os
+import subprocess
+
+class BExecutableP2(Executable):
+ """
+ Class automatically handling the details of scheduling a
+ SHELL task using python 2.
+ """
+
+ def get_shell_string(self):
+ """
+ Returns the command that will be interpreted by the SHELL.
+ """
+ pass
+
+ def get_shell_name(self):
+ """
+ Returns the name of the SHELL that will be invoked to run
+ the command.
+ """
+ pass
+
+ def get_std_out(self):
+ """
+ Returns the absolute canonical filepath for the redirected
+ standard out stream. 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
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index 00000000..69043288
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diff --git a/dmrdjenovich/computing/b_executable_p3.py b/dmrdjenovich/computing/b_executable_p3.py
new file mode 100644
index 00000000..da89c6d8
--- /dev/null
+++ b/dmrdjenovich/computing/b_executable_p3.py
@@ -0,0 +1,94 @@
+from executable import Executable
+
+import os
+import subprocess
+
+class BExecutableP3(Executable):
+ """
+ Class automatically handling the details of scheduling a
+ SHELL task using python 3.
+ """
+
+ def get_shell_string(self):
+ """
+ Returns the command that will be interpreted by the SHELL.
+ """
+ pass
+
+ def get_shell_name(self):
+ """
+ Returns the name of the SHELL that will be invoked to run
+ the command.
+ """
+ pass
+
+ def get_std_out(self):
+ """
+ Returns the absolute canonical filepath for the redirected
+ standard out stream. 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.run([self.get_shell_name(), "-c", cmd],
+ stdout=std_out, stderr=std_err,
+ cwd=wd_str)
+ return True
+
+ 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/executable.pyc b/dmrdjenovich/computing/executable.pyc
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diff --git a/dmrdjenovich/convergence.pyc b/dmrdjenovich/convergence.pyc
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diff --git a/dmrdjenovich/crystal/__init__.py b/dmrdjenovich/crystal/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/dmrdjenovich/crystal/__init__.pyc b/dmrdjenovich/crystal/__init__.pyc
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index 00000000..5f72c447
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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/reciprocal.pyc b/dmrdjenovich/crystal/reciprocal.pyc
new file mode 100644
index 00000000..bcb06d18
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diff --git a/dmrdjenovich/crystal/voronoi.py b/dmrdjenovich/crystal/voronoi.py
new file mode 100644
index 00000000..62dea0e9
--- /dev/null
+++ b/dmrdjenovich/crystal/voronoi.py
@@ -0,0 +1,124 @@
+import sys
+import numpy as np
+
+class Voronoi(object):
+ """
+ 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))
+
diff --git a/dmrdjenovich/crystal/voronoi.pyc b/dmrdjenovich/crystal/voronoi.pyc
new file mode 100644
index 00000000..5ef8fd30
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diff --git a/dmrdjenovich/energy_convergence.py b/dmrdjenovich/energy_convergence.py
new file mode 100644
index 00000000..7982c748
--- /dev/null
+++ b/dmrdjenovich/energy_convergence.py
@@ -0,0 +1,33 @@
+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)
+ if not conv.run(Resources(1, -1)):
+ print("Failed")
+ return conv.ks[len(conv.ks) - 1]
+
+class EnergyConvergence(Convergence):
+ """
+ Class responsible for running a series of
+ Simulations to do an energy convergence test
+ for a given material system.
+ """
+
+ 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.
+ """
+ super(EnergyConvergence, self).__init__(dir, encut, thresh, rsx, input_name=input_name, meta=meta, obtusify=obtusify, homogeneous_k=homogeneous_k)
+
+ def get_results(self, analysis):
+ energies = analysis.get_energy()
+ return energies[len(energies) - 1]
+
+def cmd_line():
+ print(converge_energy(sys.argv[1], float(sys.argv[2]), float(sys.argv[3])))
+
+cmd_line()
diff --git a/dmrdjenovich/energy_convergence.pyc b/dmrdjenovich/energy_convergence.pyc
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index 00000000..c3566970
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diff --git a/dmrdjenovich/example-1/.DS_Store b/dmrdjenovich/example-1/.DS_Store
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diff --git a/dmrdjenovich/example-1/static-beta-tin/.DS_Store b/dmrdjenovich/example-1/static-beta-tin/.DS_Store
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index 00000000..03d89cc1
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diff --git a/dmrdjenovich/example-1/static-beta-tin/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example-1/static-beta-tin/Si.pbe-rrkj.UPF.txt
new file mode 100644
index 00000000..f2abcf75
--- /dev/null
+++ b/dmrdjenovich/example-1/static-beta-tin/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
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+
diff --git a/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/Si.pbe-rrkj.UPF.txt
new file mode 100644
index 00000000..f2abcf75
--- /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.
+
+
+
+
+
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diff --git a/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/charge-density.dat b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/charge-density.dat
new file mode 100644
index 00000000..755f21cf
Binary files /dev/null and b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/charge-density.dat differ
diff --git a/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/data-file-schema.xml b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/data-file-schema.xml
new file mode 100644
index 00000000..878fac12
--- /dev/null
+++ b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/data-file-schema.xml
@@ -0,0 +1,475 @@
+
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+ QEXSD_19.03
+ XML file generated by PWSCF
+ This run was terminated on: 0:10:20 30 Nov 2019
+
+
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+ scf
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diff --git a/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc1.dat b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc1.dat
new file mode 100644
index 00000000..2089db2a
Binary files /dev/null and b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc1.dat differ
diff --git a/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc2.dat b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc2.dat
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index 00000000..717686c2
Binary files /dev/null and b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc2.dat differ
diff --git a/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc3.dat b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc3.dat
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index 00000000..514e9c40
Binary files /dev/null and b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc3.dat differ
diff --git a/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc4.dat b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc4.dat
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index 00000000..52981424
Binary files /dev/null and b/dmrdjenovich/example-1/static-beta-tin/beta_relax.save/wfc4.dat differ
diff --git a/dmrdjenovich/example-1/static-beta-tin/beta_relax.xml b/dmrdjenovich/example-1/static-beta-tin/beta_relax.xml
new file mode 100644
index 00000000..1bf772ac
--- /dev/null
+++ b/dmrdjenovich/example-1/static-beta-tin/beta_relax.xml
@@ -0,0 +1,671 @@
+
+
+
+
+ QEXSD_19.03
+ XML file generated by PWSCF
+ This run was terminated on: 0:10:39 30 Nov 2019
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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
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+
diff --git a/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/Si.pbe-rrkj.UPF.txt
new file mode 100644
index 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.
+
+
+
+
+
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+1.019396134810000e-28 3.678846591340001e-29 1.307054878950000e-29 4.570743280349999e-30
+1.572847302910000e-30 5.324603947310001e-31 1.772889897800001e-31 5.804448999219999e-32
+1.868161585770001e-32 5.909215570780000e-33 1.836509779880000e-33 5.606463636419998e-34
+1.680736822190000e-34 4.946592964240001e-35 1.428852519210000e-35 4.049678891390000e-36
+1.125851356130000e-36 3.069320578520001e-37 8.203056618269997e-38 2.148577487550001e-38
+5.513607009930000e-39 1.385784472560001e-39 3.410313151700000e-40 8.214725274219994e-41
+1.936205632460000e-41 4.464027671120002e-42 1.006408732330000e-42 2.217925741839999e-43
+4.776342249050003e-44 1.004773558320000e-44 2.064008486880001e-45
+
+
diff --git a/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/charge-density.dat b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/charge-density.dat
new file mode 100644
index 00000000..d7240e50
Binary files /dev/null and b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/charge-density.dat differ
diff --git a/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/data-file-schema.xml b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/data-file-schema.xml
new file mode 100644
index 00000000..d2a4dbd9
--- /dev/null
+++ b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/data-file-schema.xml
@@ -0,0 +1,829 @@
+
+
+
+
+ QEXSD_19.03
+ XML file generated by PWSCF
+ This run was terminated on: 0: 8:19 30 Nov 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
+
+
+
+ 0
+
+
+ 1.625800000000000e-1
+ 1.687190532684326e-1
+
+
+ 5.554199999999999e-2
+ 5.583810806274414e-2
+
+
+
+
diff --git a/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc1.dat b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc1.dat
new file mode 100644
index 00000000..8265179d
Binary files /dev/null and b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc1.dat differ
diff --git a/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc2.dat b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc2.dat
new file mode 100644
index 00000000..2f9ecdf8
Binary files /dev/null and b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc2.dat differ
diff --git a/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc3.dat b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc3.dat
new file mode 100644
index 00000000..5af6e657
Binary files /dev/null and b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.save/wfc3.dat differ
diff --git a/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.xml b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.xml
new file mode 100644
index 00000000..d2a4dbd9
--- /dev/null
+++ b/dmrdjenovich/example-1/static-diamond-cubic/diamond_relax.xml
@@ -0,0 +1,829 @@
+
+
+
+
+ QEXSD_19.03
+ XML file generated by PWSCF
+ This run was terminated on: 0: 8:19 30 Nov 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
+
+
+
+ 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/example/.DS_Store b/dmrdjenovich/example/.DS_Store
new file mode 100644
index 00000000..39db6e94
Binary files /dev/null and b/dmrdjenovich/example/.DS_Store differ
diff --git a/dmrdjenovich/example/static-beta-tin/.DS_Store b/dmrdjenovich/example/static-beta-tin/.DS_Store
new file mode 100644
index 00000000..03d89cc1
Binary files /dev/null and b/dmrdjenovich/example/static-beta-tin/.DS_Store differ
diff --git a/dmrdjenovich/example/static-beta-tin/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example/static-beta-tin/Si.pbe-rrkj.UPF.txt
new file mode 100644
index 00000000..f2abcf75
--- /dev/null
+++ b/dmrdjenovich/example/static-beta-tin/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.
+
+
+
+
+
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+
+
diff --git a/dmrdjenovich/example/static-beta-tin/beta_relax.save/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example/static-beta-tin/beta_relax.save/Si.pbe-rrkj.UPF.txt
new file mode 100644
index 00000000..f2abcf75
--- /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.
+
+
+
+
+
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diff --git a/dmrdjenovich/example/static-beta-tin/beta_relax.save/charge-density.dat b/dmrdjenovich/example/static-beta-tin/beta_relax.save/charge-density.dat
new file mode 100644
index 00000000..755f21cf
Binary files /dev/null and b/dmrdjenovich/example/static-beta-tin/beta_relax.save/charge-density.dat differ
diff --git a/dmrdjenovich/example/static-beta-tin/beta_relax.save/data-file-schema.xml b/dmrdjenovich/example/static-beta-tin/beta_relax.save/data-file-schema.xml
new file mode 100644
index 00000000..878fac12
--- /dev/null
+++ b/dmrdjenovich/example/static-beta-tin/beta_relax.save/data-file-schema.xml
@@ -0,0 +1,475 @@
+
+
+
+
+ QEXSD_19.03
+ XML file generated by PWSCF
+ This run was terminated on: 0:10:20 30 Nov 2019
+
+
+
+ 1
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+ 1
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+
+
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+ scf
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+ -4.425559000000000e0 -4.425559000000000e0 1.991501550000000e0
+ |
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+ false
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+ 12
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+
+
+ 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
+
+
+
+ 0
+
+
+ 1.761360000000000e-1
+ 1.841230392456055e-1
+
+
+ 6.941200000000000e-2
+ 7.259297370910645e-2
+
+
+
+
diff --git a/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc1.dat b/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc1.dat
new file mode 100644
index 00000000..2089db2a
Binary files /dev/null and b/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc1.dat differ
diff --git a/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc2.dat b/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc2.dat
new file mode 100644
index 00000000..717686c2
Binary files /dev/null and b/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc2.dat differ
diff --git a/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc3.dat b/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc3.dat
new file mode 100644
index 00000000..514e9c40
Binary files /dev/null and b/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc3.dat differ
diff --git a/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc4.dat b/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc4.dat
new file mode 100644
index 00000000..52981424
Binary files /dev/null and b/dmrdjenovich/example/static-beta-tin/beta_relax.save/wfc4.dat differ
diff --git a/dmrdjenovich/example/static-beta-tin/beta_relax.xml b/dmrdjenovich/example/static-beta-tin/beta_relax.xml
new file mode 100644
index 00000000..878fac12
--- /dev/null
+++ b/dmrdjenovich/example/static-beta-tin/beta_relax.xml
@@ -0,0 +1,475 @@
+
+
+
+
+ QEXSD_19.03
+ XML file generated by PWSCF
+ This run was terminated on: 0:10:20 30 Nov 2019
+
+
+
+ 1
+ 1
+ 1
+ 1
+ 1
+ 1
+
+
+
+
+ scf
+ from_scratch
+ beta_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
+ 4.425559000000000e0 0.000000000000000e0 9.957507750000001e-1
+
+
+ 4.425559000000000e0 -4.425559000000000e0 1.991501550000000e0
+ 4.425559000000000e0 4.425559000000000e0 1.991501550000000e0
+ -4.425559000000000e0 -4.425559000000000e0 1.991501550000000e0
+ |
+
+
+ PBE
+
+
+ false
+ false
+ false
+
+
+ 12
+ gaussian
+ 0.000000000000000e0
+ smearing
+
+
+ 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
+
+
+
+ 0
+
+
+ 1.761360000000000e-1
+ 1.841230392456055e-1
+
+
+ 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..35a0c5bb
--- /dev/null
+++ b/dmrdjenovich/example/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=11.1
+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
+3 3 3 0 0 0
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-beta-tin/stderr.txt b/dmrdjenovich/example/static-beta-tin/stderr.txt
new file mode 100644
index 00000000..44ffb520
--- /dev/null
+++ b/dmrdjenovich/example/static-beta-tin/stderr.txt
@@ -0,0 +1 @@
+bash: mpirun: command not found
diff --git a/dmrdjenovich/example/static-beta-tin/stdout.txt b/dmrdjenovich/example/static-beta-tin/stdout.txt
new file mode 100644
index 00000000..e69de29b
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. 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
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+
diff --git a/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/Si.pbe-rrkj.UPF.txt b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/Si.pbe-rrkj.UPF.txt
new file mode 100644
index 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.
+
+
+
+
+
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+1.019396134810000e-28 3.678846591340001e-29 1.307054878950000e-29 4.570743280349999e-30
+1.572847302910000e-30 5.324603947310001e-31 1.772889897800001e-31 5.804448999219999e-32
+1.868161585770001e-32 5.909215570780000e-33 1.836509779880000e-33 5.606463636419998e-34
+1.680736822190000e-34 4.946592964240001e-35 1.428852519210000e-35 4.049678891390000e-36
+1.125851356130000e-36 3.069320578520001e-37 8.203056618269997e-38 2.148577487550001e-38
+5.513607009930000e-39 1.385784472560001e-39 3.410313151700000e-40 8.214725274219994e-41
+1.936205632460000e-41 4.464027671120002e-42 1.006408732330000e-42 2.217925741839999e-43
+4.776342249050003e-44 1.004773558320000e-44 2.064008486880001e-45
+
+
diff --git a/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/charge-density.dat b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/charge-density.dat
new file mode 100644
index 00000000..d7240e50
Binary files /dev/null and b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/charge-density.dat differ
diff --git a/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/data-file-schema.xml b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/data-file-schema.xml
new file mode 100644
index 00000000..d2a4dbd9
--- /dev/null
+++ b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/data-file-schema.xml
@@ -0,0 +1,829 @@
+
+
+
+
+ QEXSD_19.03
+ XML file generated by PWSCF
+ This run was terminated on: 0: 8:19 30 Nov 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
+
+
+
+ 0
+
+
+ 1.625800000000000e-1
+ 1.687190532684326e-1
+
+
+ 5.554199999999999e-2
+ 5.583810806274414e-2
+
+
+
+
diff --git a/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc1.dat b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc1.dat
new file mode 100644
index 00000000..8265179d
Binary files /dev/null and b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc1.dat differ
diff --git a/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc2.dat b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc2.dat
new file mode 100644
index 00000000..2f9ecdf8
Binary files /dev/null and b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc2.dat differ
diff --git a/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc3.dat b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc3.dat
new file mode 100644
index 00000000..5af6e657
Binary files /dev/null and b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.save/wfc3.dat differ
diff --git a/dmrdjenovich/example/static-diamond-cubic/diamond_relax.xml b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.xml
new file mode 100644
index 00000000..d2a4dbd9
--- /dev/null
+++ b/dmrdjenovich/example/static-diamond-cubic/diamond_relax.xml
@@ -0,0 +1,829 @@
+
+
+
+
+ QEXSD_19.03
+ XML file generated by PWSCF
+ This run was terminated on: 0: 8:19 30 Nov 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
+
+
+
+ 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/job.pbs b/dmrdjenovich/job.pbs
new file mode 100644
index 00000000..60943760
--- /dev/null
+++ b/dmrdjenovich/job.pbs
@@ -0,0 +1,15 @@
+#!/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/static-beta-tin
+
+python /home/dmrdjenovich/rewotes/rewotes/dmrdjenovich/energy_convergence.py . 11.1 0.001
+
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
diff --git a/dmrdjenovich/simulation/.DS_Store b/dmrdjenovich/simulation/.DS_Store
new file mode 100644
index 00000000..5008ddfc
Binary files /dev/null and b/dmrdjenovich/simulation/.DS_Store differ
diff --git a/dmrdjenovich/simulation/Simulation.py b/dmrdjenovich/simulation/Simulation.py
new file mode 100644
index 00000000..55ded24b
--- /dev/null
+++ b/dmrdjenovich/simulation/Simulation.py
@@ -0,0 +1,74 @@
+from computing.executable import Executable
+from qe_spec import QESpec
+from qe_setup import QESetup
+from qe_run import QERun
+from qe_process import QEProcess
+
+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 __init__(self, dir, rsx, setup, run, process):
+ self.dir = dir
+ self.rsx = rsx
+ self.qe_setup = setup
+ self.qe_run = run
+ self.qe_process = process
+
+ @staticmethod
+ def construct_default(dir, spec, rsx):
+ """
+ Creates a default simulation with the given
+ specification to run in the given directory
+ """
+ if isinstance(spec, QESpec):
+ return Simulation(dir, rsx, QESetup(dir, spec), QERun(dir, rsx), QEProcess(dir, spec))
+ else:
+ return None
+
+ @staticmethod
+ def construct_override(dir, spec, rsx, 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, rsx)
+ if process is None:
+ process = QEProcess(dir, spec)
+ return Simulation(dir, rsx, setup, run, process)
+ else:
+ return None
+
+ def get_resources(self):
+ """
+ Returns the minimum computational resources
+ required to run this simulation.
+ """
+ return self.rsx
+
+ def run(self, envr):
+ """
+ Executes this simulation given the computational
+ resources passed in.
+ """
+ if not self.qe_setup.run(envr):
+ print("Error detected in setup: " + self.dir)
+ return False
+ if not self.qe_run.run(envr):
+ print("Error detected in run: " + self.dir)
+ return False
+ if not self.qe_process.run(envr):
+ print("Error detected in process: " + self.dir)
+ return False
+ return True
+
diff --git a/dmrdjenovich/simulation/__init__.py b/dmrdjenovich/simulation/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/dmrdjenovich/simulation/__init__.pyc b/dmrdjenovich/simulation/__init__.pyc
new file mode 100644
index 00000000..2ab3b73f
Binary files /dev/null and b/dmrdjenovich/simulation/__init__.pyc differ
diff --git a/dmrdjenovich/simulation/qe_analysis.py b/dmrdjenovich/simulation/qe_analysis.py
new file mode 100644
index 00000000..f0542edc
--- /dev/null
+++ b/dmrdjenovich/simulation/qe_analysis.py
@@ -0,0 +1,20 @@
+import xml.etree.ElementTree as ET
+
+class QEAnalysis(object):
+ """
+ Class containing standard methods for processing the output
+ of a Quantum Espresso simulation.
+ """
+
+ 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("output/total_energy/etot")
+ return [float(x.text) for x in raw]
+
diff --git a/dmrdjenovich/simulation/qe_analysis.pyc b/dmrdjenovich/simulation/qe_analysis.pyc
new file mode 100644
index 00000000..46bd960d
Binary files /dev/null and b/dmrdjenovich/simulation/qe_analysis.pyc differ
diff --git a/dmrdjenovich/simulation/qe_error.py b/dmrdjenovich/simulation/qe_error.py
new file mode 100644
index 00000000..324b9c5a
--- /dev/null
+++ b/dmrdjenovich/simulation/qe_error.py
@@ -0,0 +1,22 @@
+from enum import Enum
+
+class QEError(Enum):
+ """
+ Enum determining the error-state of an actual QuantumEspresso
+ simulation.
+ """
+
+ NO_ERROR = 1
+
+ DIR_EXISTS = 2
+ CANT_CREATE_DIR = 3
+ CANT_WRITE_INPUT_FILES = 4
+
+ SIM_DIR_DOES_NOT_EXIST = 5
+ INSUFFICIENT_RESOURCES = 6
+ NONZERO_PROCESS_EXIT = 7
+
+ UNABLE_TO_READ_OUTPUT = 8
+
+
+
diff --git a/dmrdjenovich/simulation/qe_error.pyc b/dmrdjenovich/simulation/qe_error.pyc
new file mode 100644
index 00000000..ece0dd9a
Binary files /dev/null and b/dmrdjenovich/simulation/qe_error.pyc differ
diff --git a/dmrdjenovich/simulation/qe_process.py b/dmrdjenovich/simulation/qe_process.py
new file mode 100644
index 00000000..06c399f3
--- /dev/null
+++ b/dmrdjenovich/simulation/qe_process.py
@@ -0,0 +1,79 @@
+from computing.executable import Executable
+from computing.resources import Resources
+from qe_analysis import QEAnalysis
+from qe_error import QEError
+import xml.etree.ElementTree as ET
+import os
+
+class QEProcess(Executable):
+ """
+ Class that analyzes the outputs of a QuantumEspresso
+ simulation.
+
+ Pertinent information is extracted from the raw
+ outputs and placed in a file called results.txt
+
+ Various "events" can happen during the execution
+ represented by QEError.
+
+ Override the handleError(...) method for custom
+ error handling.
+
+ Override the getResults(...) method using functions
+ from QEAnalysis.py for custom results parsing.
+ """
+
+ 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 run(self, envr):
+ 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.path.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
+
+ # Maybe some future code for checking for errors in stdout ...
+
+ analysis = QEAnalysis(f_target)
+ self.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 None
+
+ 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
+
diff --git a/dmrdjenovich/simulation/qe_process.pyc b/dmrdjenovich/simulation/qe_process.pyc
new file mode 100644
index 00000000..66f799b1
Binary files /dev/null and b/dmrdjenovich/simulation/qe_process.pyc differ
diff --git a/dmrdjenovich/simulation/qe_run.py b/dmrdjenovich/simulation/qe_run.py
new file mode 100644
index 00000000..fbf06207
--- /dev/null
+++ b/dmrdjenovich/simulation/qe_run.py
@@ -0,0 +1,97 @@
+from computing.executable import Executable
+from computing.b_executable_p2 import BExecutableP2
+from qe_error import QEError
+import os
+
+class QERun(BExecutableP2):
+ """
+ Class responsible for actually calling the
+ QuantumEspresso executable from within a prepared
+ simulation folder.
+
+ Various "events" can happen during the execution
+ represented by QEError.
+
+ Override the handleError(...) method for custom
+ error handling.
+ """
+
+ 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
+
+ def get_resources(self):
+ return self.spec
+
+ def get_shell_name(self):
+ return "bash"
+
+ def get_shell_string(self):
+ """
+ "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")
+
+ def get_std_err(self):
+ return os.path.join(self.dir, "stderr.txt")
+
+ def get_working_dir(self):
+ return self.dir
+
+ def run(self, envr):
+ if not os.path.isdir(self.dir):
+ 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 \
+ envr.get_time() < spec.get_time():
+ self.handle_error(QEError.INSUFFICIENT_RESOURCES)
+ if self.stop_flag:
+ return self.return_flag
+ result = super(QERun, self).run(envr)
+ if not result:
+ self.handle_error(QEError.NONZERO_PROCESS_EXIT)
+ if self.stop_flag:
+ return self.return_flag
+ self.error_state = QEError.NO_ERROR
+ return True
+
+ def handle_error(self, error):
+ self.error_state = error
+ if error == QEError.SIM_DIR_DOES_NOT_EXIST:
+ print("Fatal Error: Sim Directory does not exist.")
+ print(self.dir)
+ self.stop_flag = True
+ self.return_flag = False
+ return
+ if error == QEError.INSUFFICIENT_RESOURCES:
+ print("Fatal Error: Process was not given sufficient resources.")
+ print(self.dir)
+ self.stop_flag = True
+ self.return_flag = False
+ return
+ if error == QEError.NONZERO_PROCESS_EXIT:
+ print("Fatal Error: Process had a non-zero exit value.")
+ print(self.dir)
+ self.stop_flag = True
+ self.return_flag = False
+ return
+
+
+
+
+
diff --git a/dmrdjenovich/simulation/qe_run.pyc b/dmrdjenovich/simulation/qe_run.pyc
new file mode 100644
index 00000000..0873702b
Binary files /dev/null and b/dmrdjenovich/simulation/qe_run.pyc differ
diff --git a/dmrdjenovich/simulation/qe_setup.py b/dmrdjenovich/simulation/qe_setup.py
new file mode 100644
index 00000000..53116b16
--- /dev/null
+++ b/dmrdjenovich/simulation/qe_setup.py
@@ -0,0 +1,76 @@
+from computing.executable import Executable
+from computing.resources import Resources
+from qe_error import QEError
+
+import os
+
+class QESetup(Executable):
+ """
+ Class responsible for preparing a directory for a
+ QuantumEspresso simulation, called by QERun.
+
+ Various "events" can happen during the execution
+ represented by QEError.
+
+ Override the handleError(...) method for custom
+ error handling.
+ """
+
+ 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 QESetup.req_resources
+
+ def run(self, envr):
+ if os.path.isdir(self.dir):
+ self.handle_error(QEError.DIR_EXISTS)
+ if self.stop_flag:
+ return self.return_flag
+
+ if not os.path.isdir(self.dir):
+ try:
+ os.path.mkdirs(self.dir)
+ except OSError as error:
+ self.handle_error(QEError.CANT_CREATE_DIR)
+ if self.stop_flag:
+ return self.return_flag
+
+ 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 = QEError.NO_ERROR
+ return True
+
+ def handle_error(self, error):
+ self.error_state = error
+ if error == QEError.DIR_EXISTS:
+ return
+ if error == QEError.CANT_CREATE_DIR:
+ print("Fatal Error: Can't create the simulation directory.")
+ print(self.dir)
+ self.stop_flag = True
+ self.return_flag = True
+ return
+ if error == QEError.CANT_WRITE_INPUT_FILES:
+ print("Fatal Error: Can't write the input files.")
+ print(self.dir)
+ self.stop_flag = True
+ self.return_flag = True
+ return
diff --git a/dmrdjenovich/simulation/qe_setup.pyc b/dmrdjenovich/simulation/qe_setup.pyc
new file mode 100644
index 00000000..61856dc5
Binary files /dev/null and b/dmrdjenovich/simulation/qe_setup.pyc differ
diff --git a/dmrdjenovich/simulation/qe_spec.py b/dmrdjenovich/simulation/qe_spec.py
new file mode 100644
index 00000000..26562ecd
--- /dev/null
+++ b/dmrdjenovich/simulation/qe_spec.py
@@ -0,0 +1,401 @@
+import math
+import numpy as np
+
+class QESpec(object):
+ """
+ Class giving complete info to specify a QuantumEspresso +
+ Exabyte + post-analysis run, alongside some helper methods.
+ """
+ tokens = ["&CONTROL", "&SYSTEM", "&ELECTRONS", "&IONS", "&CELL",
+ "&FCP", "&RISM", "ATOMIC_SPECIES", "ATOMIC_POSITIONS",
+ "K_POINTS", "CELL_PARAMETERS", "OCCUPATIONS",
+ "CONSTRAINTS", "ATOMIC_VELOCITIES", "ATOMIC_FORCES",
+ "ADDITIONAL_K_POINTS", "SOLVENTS", "HUBBARD"]
+
+ def __init__(self, dict):
+ """
+ Given a dictionary mapping token -> 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_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+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
+ a = cell_dim_1 / sqrt(3)
+ c = cell_dim_4
+ tx = sqrt((1-c)/2)
+ ty = sqrt((1-c)/6)
+ 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]]
+ 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_species(self, species):
+ pass
+
+ def get_positions(self):
+ """
+ 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.")
+
+ 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):
+ """
+ Returns the planewave energy cutoff of the provided
+ QESpec object.
+ """
+ chunk = self.dict["&SYSTEM"]
+ float(chunk.get("ecutwfc"))
+
+ def set_encut(self, encut):
+ """
+ MUTATES this QESpec object with the provided planewave
+ energy cutoff.
+ """
+ chunk = self.dict["&SYSTEM"]
+ chunk["ecutwfc"] = str(encut)
+
+ def get_k_points(self):
+ """
+ Assuming automatic k-point generation,
+ Returns a list of integers giving the number of k-points
+ """
+ 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
+ """
+ build = []
+ self.dict["K_POINTS"] = build
+ build.append("automatic")
+ build.append("")
+ for kpt in kpts:
+ build[1] += str(kpt) + " "
+ build[1].strip()
+
+ @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:
+
+ line = line.strip()
+ if len(line) == 0:
+ continue
+ if line == "/":
+ continue
+ if "!" in line:
+ continue
+ line = line.replace(",", "")
+ line = line.replace("'", "")
+ line = line.replace("\"", "")
+
+ token_line = False
+ 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
+
+ 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.keys():
+ continue
+ 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:
+ 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")
+
+
+
+
diff --git a/dmrdjenovich/simulation/qe_spec.pyc b/dmrdjenovich/simulation/qe_spec.pyc
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diff --git a/dmrdjenovich/simulation/simulation.pyc b/dmrdjenovich/simulation/simulation.pyc
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diff --git a/dmrdjenovich/testing.py b/dmrdjenovich/testing.py
new file mode 100644
index 00000000..ed583bbd
--- /dev/null
+++ b/dmrdjenovich/testing.py
@@ -0,0 +1,10 @@
+from computing import resources
+from energy_convergence import EnergyConvergence
+
+dir = "/Users/david/Documents/Internship/Mat3ra/rewotes/dmrdjenovich/example/static-beta-tin"
+encut = 11.1
+thresh = 0.001
+rsx = resources.Resources(1, -1)
+
+conv = EnergyConvergence(dir, encut, thresh, rsx)
+conv.run(rsx)
diff --git a/dmrdjenovich/testing.pyc b/dmrdjenovich/testing.pyc
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