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update documentation for starting_magnetization

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Pietro Delugas 2023-11-21 14:47:25 +01:00 committed by Pietro Delugas
parent 3939539e36
commit 03273982ed
3 changed files with 523 additions and 495 deletions
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13
PW/Doc/INPUT_PW.def
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@ -811,11 +811,14 @@ input_description -distribution {Quantum ESPRESSO} -package PWscf -program pw.x
dimension starting_magnetization -start 1 -end ntyp -type REAL {
default { 0 }
info {
Starting spin polarization on atomic type 'i' in a spin
polarized (LSDA or noncollinear/spin-orbit) calculation.
For non-constrained calculations, the allowed values
range between -1 (all spins down for the valence electrons
of atom type 'i') to 1 (all spins up).
Starting spin polarization on atomic type 'i' in a spin-polarized
(LSDA or non-collinear/spin-orbit) calculation.
The input values can have an absolute value greater than or equal to 1,
which will be interpreted as the site's magnetic moment.
Alternatively, the values can range between -1 and 1,
which will be interpreted as the site magnetization per valence electron.
For QE-v7.2 and older versions, only the second option is allowed.
If you expect a nonzero magnetization in your ground state,
you MUST either specify a nonzero value for at least one
atomic type, or constrain the magnetization using variable

975
PW/Doc/INPUT_PW.html
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30
PW/Doc/INPUT_PW.txt
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@ -228,7 +228,8 @@ NAMELIST: &CONTROL
Type: INTEGER
Default: write only at convergence
Description: band energies are written every iprint iterations
Description: When "calculation" == 'md' (molecular dynamics)
trajectory is written every iprint md steps.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
@ -366,8 +367,12 @@ NAMELIST: &CONTROL
Reduces I/O but increases memory wrt the previous cases
'nowf' :
save to disk only the xml data file,
never save wavefunctions and charge density
save to disk only the xml data file and the charge density
at convergence, never save wavefunctions. Restarting from
an interrupted calculation is not possible with this option.
'minimal' :
save to disk only the xml data file at convergence
'none' :
do not save anything to disk
@ -813,11 +818,14 @@ NAMELIST: &SYSTEM
Type: REAL
Default: 0
Description: Starting spin polarization on atomic type 'i' in a spin
polarized (LSDA or noncollinear/spin-orbit) calculation.
For non-constrained calculations, the allowed values
range between -1 (all spins down for the valence electrons
of atom type 'i') to 1 (all spins up).
Description: Starting spin polarization on atomic type 'i' in a spin-polarized
(LSDA or non-collinear/spin-orbit) calculation.
The input values can have an absolute value greater than or equal to 1,
which will be interpreted as the site's magnetic moment.
Alternatively, the values can range between -1 and 1,
which will be interpreted as the site magnetization per valence electron.
For QE-v7.2 and older versions, only the second option is allowed.
If you expect a nonzero magnetization in your ground state,
you MUST either specify a nonzero value for at least one
atomic type, or constrain the magnetization using variable
@ -1310,9 +1318,11 @@ NAMELIST: &SYSTEM
'vcut_spherical' :
appropriate for cubic and quasi-cubic supercells
(untested for non-orthogonal crystal axis)
'vcut_ws' :
appropriate for strongly anisotropic supercells, see also "ecutvcut".
appropriate for strongly anisotropic supercells, see also "ecutvcut"
(untested for non-orthogonal crystal axis)
'none' :
sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
@ -4816,4 +4826,4 @@ CARD: HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo
===END OF CARD==========================================================
This file has been created by helpdoc utility on Sat Mar 18 16:00:16 CET 2023
This file has been created by helpdoc utility on Tue Nov 21 14:59:43 CET 2023