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11.1 General
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User's Guide for Quantum-ESPRESSO
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10.3 ph.x errors
Contents
11 Frequently Asked Questions (FAQ)
Subsections
11.1 General
11.2 Installation
11.2.0.1 What Fortran compiler do I need to compile Q
UANTUM
ESPRESSO?
11.2.0.2 Why is
configure
saying that I have no fortran compiler?
11.2.0.3 Why is
configure
saying that my fortran compiler doesn't work?
11.2.0.4
configure
doesn't recognize my system, what should I do?
11.2.0.5 Why doesn't
configure
recognize that I have a parallel machine?
11.2.0.6 Compilation fails with
internal error
, what should I do?
11.2.0.7 Compilation fails at linking stage:
symbol ... not found
11.3 Pseudopotentials
11.3.0.1 Can I mix USPP/NCPP/PAW ?
11.3.0.2 Where can I find pseudopotentials for atom X?
11.3.0.3 Where can I find pseudopotentials for rare-earth X?
11.3.0.4 Is there a converter from format XYZ to UPF?
11.4 Input data
11.4.0.1 Where can I find the crystal structure/atomic positions of XYZ?
11.4.0.2 How can I generate a supercell?
11.4.0.3 Where can I find the Brillouin Zone/high-symmetry points/irreps for XYZ?
11.4.0.4 Where can I find Monkhorst-Pack grids of k-points?
11.5 Parallel execution
11.5.0.1 How do I choose the number of processors/how do I setup my parallel calculation?
11.5.0.2 Why is my parallel job running in such a lousy way?
11.5.0.3 Why is my parallel job crashing when reading input data / doing nothing?
11.5.0.4 The code stops with an
error reading namelist xxxx
11.5.0.5 Why is my parallel job crashing with mysterious errors?
11.6 Frequent errors during execution
11.6.0.1 Why is the code saying
Wrong atomic coordinates
?
11.6.0.2 The code stops with an
error in davcio
11.6.0.3 The code stops with a
wrong charge
error
11.7 Self Consistency
11.7.0.1 What are the units for quantity XYZ?
11.7.0.2 Self-consistency is slow or does not converge at all
11.7.0.3 What is the difference between total and absolute magnetization?
11.7.0.4 How can I calculate magnetic moments for each atom?
11.7.0.5 What is the order of
Y
lm
components in projected DOS / projection of atomic wavefunctions?
11.7.0.6 Why is the sum of partial Lowdin charges not equal to the total charge?
11.7.0.7 I cannot find the Fermi energy, where is it?
11.7.0.8 What is the reference level for Kohn-Sham energies? Why do I get positive values for Kohn-Sham levels?
11.7.0.9 Why do I get a strange value of the Fermi energy?
11.7.0.10 Why I don't get zero pressure/stress at equilibrium?
11.7.0.11 Why do I get
negative starting charge
?
11.7.0.12 How do I calculate the work function?
11.8 Phonons
11.8.0.1 Is there a simple way to determine the symmetry of a given phonon mode?
11.8.0.2 I am not getting zero acoustic mode frequencies, why?
11.8.0.3 Why do I get negative phonon frequencies?
11.8.0.4 Why do I get a message
no elec. field with metals
?
11.8.0.5 How can I calculate Raman/IR coefficients in metals?
11.8.0.6 How can I calculate the electron-phonon coefficients in insulators?
Paolo Giannozzi 2010-06-24