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12.1 General
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User's Guide for Quantum-ESPRESSO
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11.5 ph.x errors
Contents
12 Frequently Asked Questions (FAQ)
Subsections
12.1 General
12.2 Installation
12.2.0.1 What Fortran compiler do I need to compile Q
UANTUM
ESPRESSO?
12.2.0.2 Why is
configure
saying that I have no fortran compiler?
12.2.0.3 Why is
configure
saying that my fortran compiler doesn't work?
12.2.0.4
configure
doesn't recognize my system, what should I do?
12.2.0.5 Why doesn't
configure
recognize that I have a parallel machine?
12.2.0.6 Compilation fails with
internal error
, what should I do?
12.2.0.7 Compilation fails at linking stage:
symbol ... not found
12.2.0.8 Compilation works but the executable doesn't start because
shared libraries ... not found
12.3 Pseudopotentials
12.3.0.1 Can I mix USPP/NCPP/PAW ?
12.3.0.2 Where can I find pseudopotentials for atom X?
12.3.0.3 Where can I find pseudopotentials for rare-earth X?
12.3.0.4 Is there a converter from format XYZ to UPF?
12.4 Input data
12.4.0.1 Where can I find the crystal structure/atomic positions of XYZ?
12.4.0.2 My crystal has a
4
H
21
3
1
1c
x
structure, how does this translate to QE input data?
12.4.0.3 How can I generate a supercell?
12.4.0.4 Where can I find the Brillouin Zone/high-symmetry points/irreps for XYZ?
12.4.0.5 Where can I find Monkhorst-Pack grids of k-points?
12.5 Parallel execution
12.5.0.1 How do I choose the number of processors/how do I setup my parallel calculation?
12.5.0.2 Why is my parallel job running in such a lousy way?
12.5.0.3 Why is my parallel job crashing when reading input data / doing nothing?
12.5.0.4 The code stops with an
error reading namelist xxxx
12.6 Frequent errors during execution
12.6.0.1 Why is my job crashing with ``segmentation fault''?
12.6.0.2 Why is the code saying
Wrong atomic coordinates
?
12.6.0.3 The code stops with an
error in davcio
12.6.0.4 The code stops with a
wrong charge
error
12.6.0.5 The code stops with a mysterious error in IOTK
12.7 Self Consistency
12.7.0.1 What are the units for quantity XYZ?
12.7.0.2 Self-consistency is slow or does not converge at all
12.7.0.3 What is the difference between total and absolute magnetization?
12.7.0.4 How can I calculate magnetic moments for each atom?
12.7.0.5 What is the order of
Y
lm
components in projected DOS / projection of atomic wavefunctions?
12.7.0.6 Why is the sum of partial Lowdin charges not equal to the total charge?
12.7.0.7 I cannot find the Fermi energy, where is it?
12.7.0.8 What is the reference level for Kohn-Sham energies? Why do I get positive values for Kohn-Sham levels?
12.7.0.9 Why do I get a strange value of the Fermi energy?
12.7.0.10 Why I don't get zero pressure/stress at equilibrium?
12.7.0.11 Why do I get different results from vc-relax and from scf on the same structure?
12.7.0.12 Why do I get
negative starting charge
?
12.7.0.13 How do I calculate the work function?
12.8 Phonons
12.8.0.1 Is there a simple way to determine the symmetry of a given phonon mode?
12.8.0.2 I am not getting zero acoustic mode frequencies, why?
12.8.0.3 Why do I get negative phonon frequencies?
12.8.0.4 Why do I get a message
no elec. field with metals
?
12.8.0.5 How can I calculate Raman/IR coefficients in metals?
12.8.0.6 How can I calculate the electron-phonon coefficients in insulators?
Build Daemon user 2011-10-22