转载：VASP优化问题
原文地址：/blog-430.html
问题1： 优化的结果已经很好了，但OUTCAR在似乎快要成功时异常终止，
/home/yexq/shanghai-opt/schx/sch3-opt2013-done/sch3-20G3f-2-SG8-Cm&
优化结果：
2501.01 & &41.79
OUTCAR_2500 *
2999.57 & &39.57
OUTCAR_3000 *
log文件提示：
& d eps & &
& ncg & & rms
DAV: & 1 &
&-0.E+02 &
&0.14459E-01 & -0.932
& 0.150E+00 &
&0.637E-02
DAV: & 2 &
&-0.E+02 &
&0.23861E-04 & -0.468
& 0.199E-01 &
&0.387E-02
DAV: & 3 &
&-0.E+02 &
&0.25498E-04 & -0.496
& 0.858E-02 &
&0.597E-03
DAV: & 4 &
&-0.E+02 &
-0.42743E-07 & -0.224
& 0.155E-02
&53 F= 0. E0= 0.
curvature: & 0.00 expect dE= 0.171-306 dE for
cont linesearch &0.320-307
ZBRENT: fatal error in bracketing
& & please rerun with smaller
EDIFF, or copy CONTCAR
& & to POSCAR and continue
解决方案：局域优化，一次是不够的
(1) 例如下面的250GPa的情形
2500.08 & &41.31
OUTCAR_2500 &***
2999.88 & &38.88
OUTCAR_2500-01 ***
2999.82 & &38.88
OUTCAR_3000
2999.93 & &38.88
OUTCAR_3000-01
3499.71 & &36.91
OUTCAR_3500
3499.93 & &36.91
OUTCAR_3500-01
3999.78 & &35.27
OUTCAR_4000
4000.06 & &35.27
OUTCAR_4000-01
OUTCAR_2500: & &
&Total CPU time used (sec): &
OUTCAR_3000: & &
&Total CPU time used (sec): &
& & 75.225
OUTCAR_3000-01: & &
&Total CPU time used (sec): &
OUTCAR_3500: & &
&Total CPU time used (sec): &
& & 69.272
OUTCAR_3500-01: & &
&Total CPU time used (sec): &
OUTCAR_4000: & &
&Total CPU time used (sec): &
& & 75.249
OUTCAR_4000-01: & &
&Total CPU time used (sec): &
# start calculation
MPIDIR/mpirun&npNP
-machinefile
CURDIR/.nodelistEXEDIR/vasp
cp CONTCAR CONTCAR_$i-01
cp OSZICAR OSZICAR_$i-01
cp OUTCAR OUTCAR_$i-01
cp STDOUT STDOUT_$i-01
cp CONTCAR POSCAR
MPIDIR/mpirun&npNP
-machinefile
CURDIR/.nodelistEXEDIR/vasp
cp CONTCAR CONTCAR_$i-02
cp OSZICAR OSZICAR_$i-02
cp OUTCAR OUTCAR_$i-02
cp STDOUT STDOUT_$i-02
cp CONTCAR POSCAR
MPIDIR/mpirun&npNP
-machinefile
CURDIR/.nodelistEXEDIR/vasp
cp CONTCAR CONTCAR_$i-02
cp OSZICAR OSZICAR_$i-02
cp OUTCAR OUTCAR_$i-02
cp STDOUT STDOUT_$i-02
cp CONTCAR POSCAR
MPIDIR/mpirun&npNP
-machinefile
CURDIR/.nodelistEXEDIR/vasp
问题2：LAPACK: Routine ZPOTRF failed
/home/xy83/work/strucSearch/optimization/done-opt/schx-opt/sch8-9-10-11/sch6-100G2-4f-11_63-cmcm
(1) &Log_2000
curvature: -12.99 expect dE=-0.220E+06 dEfor cont linesearch
-0.734E+02
increasingintervall
opt: ******** &next Energy=
&-452.895825 (dE=-0.463E+03)
bondcharge predicted
LAPACK: Routine ZPOTRF failed! &
LAPACK: Routine ZPOTRF failed! &
LAPACK: Routine ZPOTRF failed! &
LAPACK: Routine ZPOTRF failed! &
&IBRION=1， optm=0.1
Prasad解答（见【】部分）：
该错误一般是由于电荷重叠引起的或对称性不匹配引起的
cat & INCAR && EOF
SYSTEM = Various- local optimisation
PREC = Accurate
ENCUT = 400.0
& 【增加ENCUT,如 460 eV】
EDIFF = 1e-6
EDIFFG = -1e-3
#SYMPREC=1e-6
IBRION = 2 &
【改变IBRION方式，如IBRION=1】
POTIM = 0.05 & 【增加POTIM如，POTIM=0.1】【为加快收敛，可以减小KPOINTS】
ISIF = 3 【对于包含20几个原子的体系，8个核优化，一个结构耗时~20h正常】
NSW = 100 &【或改动/调整POSCAR中atomi
position，例如改动小数点后的第5位及其以后的数值】
PSTRESS = $i
ISMEAR = 1
SIGMA = 0.2
LCHARG = FALSE
LWAVE = FALSE
#LREAL= FALSE
fatal internal in brackting &
system- contact gK immediately
& & this message says that
during geometry optimisation no reasonable next step could be found
with Brent's algorithm (linear bisectioning), please check the
following & & &
1) is the system converged already? (look at the forces in
OUTCAR, especially if you use the total energy change as
congvergence criterium for ionic optimisation) &
2) if not: is each ionic step converged electronically ( this is
needed to obtain reasonable forces) &
& &Sometimes, if the
calculation is already highly converged, vasp cannot interpolate
the next step to within the numerical accuracy because it simply
would be so small. (this behaviour is machine-dependent).
If you have used IBRION=2, it
may help to switch to IBRION=1 and set ADDGRID=.true. in
addition. & & &
& & This error occurs if the
next ionic step cannot be estimated with the ZBRENT algorithm (the
algorithm is documented in the Numerical Recipies).
&--) you seem to be at the energy minimum of the
parabola already (curvature=0.00,....): &
For most applications a geometry can be regarded as converged
if the maximum remaining
forces are less than 0.01 eV/AA, therefore EDIFFG = -1e-02
is a reasonable choice. Please check the forces of your last ionic
step (in OUTCAR) & &
&--) Please also have a look at the XDATCAR file:
If the ionic step sizes have become very small already, the GC
algorithm may fail to extrapolate the next step (---& switch to
IBRION = 1 instead) & &
&--) If you
want to increase the accuracy of the calculated forces even more,
set ADDGRID = .True. in INCAR. &
LAPACK: Routine ZPOTRF failed &
& & & 1) most
probably, the forces of the first+second ionic steps lead to an
unreasonable geometry for the third step (huge differences in the
total energies!), which could
not be converged electronically. (ie this is no LAPACK
error, but just an unreasonable setup for that ionic step)
&to check: & &
please have a look at the FORCES on the atoms at the end of ionic
step #1 and #2, and the corresponding geometry changes which gave
the input geometry for step #3 (the input geometries of each step are
listed in XDATCAR). If the ions move too much, the wave
function prediction may fail) & &
please reduce POTIM and/or use a different ionic relaxation
algorithm (IBRION). & &
WARNING in EDDRMM: call to ZHEGV failed &
&the error is due to a LAPCK call (ZHEGV):
ZHEGV computes all the eigenvalues, and optionally, the
eigenvectors of a complex generalized Hermitian-definite
eigenproblem . there may be several reasons for that error:
&1) the RMM-DIIS diagonalisation algorithm is
not stable for your specific setup of the calculation.
--& use ALGO = Normal (blocked Davidson) or ALGO = Fast (5
steps blocked Davidson, RMM-DIIS) &
&2) a) maybe your input geometry was not
reasonable (error occurs at the very first ionic step, please have
a look for the geometry data of your run in OUTCAR ) or b) the last
ionic relaxation step lead to an unreasonable geometry (compare the
input and output geometries of the last ionic relaxation steps in
XDATCAR). & & &
& & In that case (2b) it can
be helpful to & &
--& switch to a different relaxation algorithm (IBRION-tag)
--& reduce the step size of the first step by setting POTIM
smaller than the default value &
&3) The installation of the LAPACK on your
machine was not done properly: use the LAPACK which is delivered
with the code (vasp.4.lib/lapack_double.o) &
&4) If the error persist although you switched
to the Davidson algorithm: on some architectures (especially SGI)
some LAPACK routines are not working properly. However, it is
possible to avoid the usage of the ZHEGV subroutine by commenting
the line #define USE_ZHEEVX in davidson.F, subrot.F, and
wavpre_noio.F and recompiling VASP.
p4_error: net_recv read: &probable EOF on socket:
I'm not the expert on this, but as best I understand it this is
a fairly generic MPICH error which says a task tried to receive and
the process it tried to receive from has gone away.
&More often than not, unless you have lots of
OTHER error messages, this is some kind of program error (IOW,
*your* program's error). & &
There are so many ways your program could be failing there is no
way to do a reasonable job of telling you what to look for, but
usually adding some kind of debugging output to your code will
help. &If you can isolate which task is failing,
you can crash it in gdb and see exactly where and why it crashed.
Since this is probably your code, there isn't a generic
solution,and that's why it isn't posted. &
ERROR FEXCP: supplied Exchange-correletion
the old and the new charge density
very serious problems
the old and the new charge density differ
解决方案汇总（google,baidu的前10个搜索结果）：
1，ISYM=0；
ISYM = 0 explicitly in the INCAR file. (I had ADDGRID added as
well). Helped me with VASP 4.6 and VASP 5.2.2
增大PREC。please have a look whether the grid for the Broyden mixing
is lage enough (WARNING: grid for Broyden might be to small
in OUTCAR). If so,&increase
check if the error persists
增大K点。in case you use a tetrahedron method for BZ integration your
k-mesh should be large enough to fill the (I)BZ with tetrahedra
completely
3，降低优化选项
1) The problem disappears after reducing optimization level from
-O4 to -O3.
2) The parallel version only works if I reduce optimization flag to
-O1 at which point the serial version is faster
3) OFLAG=-O3 -xW 改成 OFLAG=-O1 看看 或许是优化参数的问题
4，在K点中加入Gamma点
We found that there's an error in the way VASP calculates k-points
when using the Monkhorst-pack scheme and that the problem would be
fixed if we used Gamma centered instead.
5，修改编译器
用ifort10就会出现这个问题，vasp论坛上说这个说的很多了。改用ifort9或者最新的ifort11都可以完美解决这个问题。
以上网友发言只代表其个人观点，不代表新浪网的观点或立场。小木虫 --- 500万硕博科研人员喜爱的学术科研平台
&&查看话题
vasp结构优化报错LAPACK: Routine ZPOTRF failed!
vasp对AU5SN体系优化，将Au5Sn转换成primitive cell ，在MS中做完结构优化后，又将.cell文件转换成POSCAR在vasp中优化，总是报错！求助
out内容为，求各位高手指点，该怎么办
running on& & 2 nodes
distr:&&one band on& & 1 nodes,& & 2 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR&&Sn Au
POSCAR found :&&2 types and& & 6 ions
-----------------------------------------------------------------------------
|& && && && && && && && && && && && && && && && && && && && && && && && && &&&|
|&&ADVICE TO THIS USER RUNNING 'VASP/VAMP'& &(HEAR YOUR MASTER'S VOICE ...):&&|
|& && && && && && && && && && && && && && && && && && && && && && && && && &&&|
|& && &You have a (more or less) 'small supercell' and for smaller cells& && &|
|& && &it is recommended&&to use the reciprocal-space projection scheme!& && &|
|& && &The real space optimization is not&&efficient for small cells and it& &|
|& && &is also less accurate ...& && && && && && && && && && && && && && && & |
|& && &Therefore set LREAL=.FALSE. in the&&INCAR file& && && && && && && && & |
|& && && && && && && && && && && && && && && && && && && && && && && && && &&&|
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(& && && &&&2 )
reading WAVECAR
entering main loop
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& &&&0.E+03& & 0.57357E+03& &-0.280& &0.161E+03
DAV:& &2& &&&0.E+01& &-0.56370E+03& &-0.588& &0.453E+02
DAV:& &3& & -0.E+02& &-0.31046E+02& &-0.272& &0.104E+02
DAV:& &4& & -0.E+02& &-0.79491E+00& &-0.768& &0.171E+01
DAV:& &5& & -0.E+02& &-0.13277E-01& &-0.108& &0.201E+00& & 0.435E+01
RMM:& &6& & -0.E+02& &-0.46795E+02& &-0.180& &0.314E+01& & 0.118E+01
RMM:& &7& & -0.E+02& & 0.10004E+02& &-0.380& &0.446E+01& & 0.795E+00
RMM:& &8& & -0.E+02& &-0.18976E+01& &-0.480& &0.175E+01& & 0.124E+00
RMM:& &9& & -0.E+02& & 0.33016E+01& &-0.380& &0.396E+00& & 0.793E-01
RMM:&&10& & -0.E+02& & 0.12489E+01& &-0.180& &0.542E-01& & 0.365E-01
RMM:&&11& & -0.E+02& &-0.49290E-01& &-0.180& &0.104E+00& & 0.892E-02
RMM:&&12& & -0.E+02& &-0.23444E+00& &-0.482& &0.834E-02& & 0.703E-02
RMM:&&13& & -0.E+02& &-0.16255E-01& &-0.680& &0.179E-01& & 0.122E-02
RMM:&&14& & -0.E+02& & 0.34831E-01& &-0.637& &0.124E-02& & 0.265E-03
RMM:&&15& & -0.E+02& & 0.81717E-02& &-0.596& &0.168E-02& & 0.442E-03
RMM:&&16& & -0.E+02& & 0.33295E-02& &-0.171& &0.124E-02& & 0.101E-03
RMM:&&17& & -0.E+02& &-0.20194E-02& &-0.98807E-09& &355& &0.224E-03& & 0.421E-04
RMM:&&18& & -0.E+02& &-0.80021E-03& &-0.67072E-08& &449& &0.370E-03& & 0.170E-04
RMM:&&19& & -0.E+02& &-0.27871E-03& &-0.37922E-10& &267& &0.323E-03& & 0.328E-05
RMM:&&20& & -0.E+02& &-0.44978E-04& & 0.35186E-68& &227& &0.324E-03& & 0.287E-05
RMM:&&21& & -0.E+02& & 0.10313E-04& &-0.50376E-10& &209& &0.317E-03& & 0.705E-06
RMM:&&22& & -0.E+02& & 0.11909E-04& & 0.22508E-88& &186& &0.315E-03& & 0.637E-06
RMM:&&23& & -0.E+02& & 0.41149E-05& & 0.& &170& &0.314E-03
& &1 F= -. E0= -.&&d E =-.
curvature:& &0.00 expect dE= 0.000E+00 dE for cont linesearch&&0.000E+00
trial: gam= 0.00000 g(F)=&&0.556E-02 g(S)=&&0.735E+03 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=&&0.735E+03
bond charge predicted
LAPACK: Routine ZPOTRF failed!& && && &&&1
LAPACK: Routine ZPOTRF failed!& && && &&&1
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【求助】并行vasp出了问题
在root帐户下：# which vasp.openmpi
/home/bin/vasp.openmpi
# which mpirun
/home/software/mpich-1.2.7-intel9/bin/mpirun
#在普通帐户下：$ which vasp.openmpi
/usr/bin/which: no vasp.openmpi in (/usr/local/bin:/bin:/usr/bin:/usr/X11R6/bin:/home/software/wien2k_shmem:/home/software/wien2k_shmem/SRC_structeditor/bin:.:/home/software/wien2k_shmem:.:/home/users/zhuqx_hp/bin)
$ which mpirun
/usr/bin/mpirun $
这样我不知道该用哪一个地址，干脆都试了试，结果按照root帐户中mpirun的位置：
$ /home/software/mpich-1.2.7-intel9/bin/mpirun -np 4 /home/bin/vasp.openmpi
&&running on& & 1 nodes
&&distr:&&one band on& & 1 nodes,& & 1 groups
&&vasp.4.6.28 25Jul05 complex
& &POSCAR found :&&3 types and& &20 ions
&&LDA part: xc-table for Ceperly-Alder, standard interpolation
&&POSCAR, INCAR and KPOINTS ok, starting setup
&&WARNING: wrap around errors must be expected&&FFT: planning ...& && && &&&5
&&reading WAVECAR
&&LAPACK: Routine ZPOTRF failed!& && && & 67按照普通帐户中mpirun的位置则成了：
$ /usr/bin/mpirun -np 4 /home/bin/vasp.openmpi
&&running on& & 1 nodes
&&running on& & 1 nodes
&&running on& & 1 nodes
&&distr:&&one band on& & 1 nodes,& & 1 groups
&&distr:&&one band on& & 1 nodes,& & 1 groups
&&vasp.4.6.28 25Jul05 complex
& &vasp.4.6.28 25Jul05 complex
& &distr:&&one band on& & 1 nodes,& & 1 groups
&&vasp.4.6.28 25Jul05 complex
& &POSCAR found :&&3 types and& &20 ions
& &POSCAR found :&&3 types and& &20 ions
& &POSCAR found :&&3 types and& &20 ions
&&running on& & 1 nodes
&&distr:&&one band on& & 1 nodes,& & 1 groups
&&vasp.4.6.28 25Jul05 complex
& &POSCAR found :&&3 types and& &20 ions
&&LDA part: xc-table for Ceperly-Alder, standard interpolation
&&LDA part: xc-table for Ceperly-Alder, standard interpolation
&&LDA part: xc-table for Ceperly-Alder, standard interpolation
&&LDA part: xc-table for Ceperly-Alder, standard interpolation
&&POSCAR, INCAR and KPOINTS ok, starting setup
&&POSCAR, INCAR and KPOINTS ok, starting setup
&&POSCAR, INCAR and KPOINTS ok, starting setup
&&POSCAR, INCAR and KPOINTS ok, starting setup
&&WARNING: wrap around errors must be expected
&&WARNING: wrap around errors must be expected
&&WARNING: wrap around errors must be expected
&&WARNING: wrap around errors must be expected
&&FFT: planning ...& && && &&&5
&&reading WAVECAR
&&FFT: planning ...& && && &&&5
&&FFT: planning ...& && && &&&5
&&FFT: planning ...& && && &&&5
&&reading WAVECAR
&&reading WAVECAR
&&reading WAVECAR
&&LAPACK: Routine ZPOTRF failed!& && && & 67
-----------------------------------------------------------------------------
It seems that&&one of the processes that was started with mpirun did not invoke MPI_INIT before quitting (it is possible that more than one process did not invoke MPI_INIT -- mpirun was only notified of the first one, which was on node n0).&&mpirun can *only* be used with MPI programs (i.e., programs that invoke MPI_INIT and MPI_FINALIZE).&&You can use the "lamexec" program to run non-MPI programs over the lambooted nodes.
-----------------------------------------------------------------------------
forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)
forrtl: error (78): process killed (SIGTERM)
$另外，原来的脚本中给出mpirun的位置是/home/software/openmpi-1.2.2-intel9/bin/mpirun，我用这个地址的结果是：
$ /home/software/openmpi-1.2.2-intel9/bin/mpirun -np 4 /home/bin/vasp.openmpi
&&running on& & 4 nodes
&&distr:&&one band on& & 1 nodes,& & 4 groups
&&vasp.4.6.28 25Jul05 complex
& &POSCAR found :&&3 types and& &20 ions
&&LDA part: xc-table for Ceperly-Alder, standard interpolation
&&POSCAR, INCAR and KPOINTS ok, starting setup
&&WARNING: wrap around errors must be expected
&&FFT: planning ...& && && &&&2
&&reading WAVECAR
&&LAPACK: Routine ZPOTRF failed!& && && & 67
&&LAPACK: Routine ZPOTRF failed!& && && & 67
&&LAPACK: Routine ZPOTRF failed!& && && & 67
&&LAPACK: Routine ZPOTRF failed!& && && & 67谁帮忙解释一下，提供一个解决方案。谢谢。
集群上竟然没有mpd！
按提示多试几次，注意编译环境
我知道用/usr/bin/mpirun是不行的，因为提示mpi并行问题；
用/home/software/mpich-1.2.7-intel9/bin/mpirun好像不对，因为没有并行；
而从使用/home/software/openmpi-1.2.2-intel9/bin/mpirun给出的信息（running on& & 4 nodes
distr:&&one band on& & 1 nodes,& & 4 groups）上看，应该就是这个了。
可是那个“LAPACK: Routine ZPOTRF failed!& && && & 67”怎么解决呢？！
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VASP 加电场计算出现错误
-----------------------------------------------------------------------------
|& && &VASP found& && &3 degrees of freedom& && && && && && && && && && && &&&|
|& && &the temperature will equal 2*E(kin)/ (degrees of freedom)& && && && &&&|
|& && &this differs from previous releases, where T was 2*E(kin)/(3 NIONS).& &|
|& && &The new definition is more consistent& && && && && && && && && && && & |
|& && && && && && && && && && && && && && && && && && && && && && && && && &&&|
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
prediction of wavefunctions initialized - no I/O
entering main loop
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
4 T=& &&&0. E= -. F= -. E0= -.&&EK= 0.55630E-08 SP= 0.00E+00 SK= 0.00E+00 bond charge predicted
LAPACK: Routine ZPOTRF failed!& && && &&&1& && && &&&1& && && &&&1
LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!& && && &&&1& && && &&&1& && && &&&1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!& && && &&&1& && && &&&1& && && &&&1
LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed!& && && &&&1& && && &&&1& && && &&&1
LAPACK: Routine ZPOTRF failed!application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
SYSTEM = 0
Startparameter for this Run:
& &NWRITE =& && &2;& &LPETIM=F& & write-flag & timer
& &ISTART =& && &0& & job& &: 0-new&&1-cont&&2-samecut
&&#ICHARG = 11
& &LREAL&&=.FALSE.
& &EDIFF&&= 1E-6
& &EDIFFG =-0.01
& &LORBIT = 12
& &LASPH&&= .TRUE.
& &LMAXMIX = 4
& &ENCUT= 500
# Ionic Relaxation
&&# PSTRESS =& & 0
& & NSW& & =& &&&200
&&# IBRION =& &&&2
& & ISIF& &=& &&&2
& & POTIM =&&0.10
& & LDIPOL=.TRUE.
& & IDIPOL=3
& & EFIELD=0.01
#& &ISPIN& &= 2
#& &MAGMOM&&= 0 0 0&&0 0 0
#& &LSORBIT = .TRUE.
#& &SAXIS& &= 0 0 1
#& &NBANDS&&= 24
DOS related values:
& &ISMEAR =& &&&0;& &SIGMA&&=& & .05;
Electronic Relaxation 2
& &IALGO&&=& && &38& & algorithm
& &LDIAG&&=& && &T& & sub-space diagonalisation
& &LREAL&&=& && &A& & real-space projection
Automatic generation
15& & 15& & 1
0.0&&0.0&&0.0
我是在优化好的基础上在真空层方向加了0.01ev/A的电场，提交计算出现这样错误，请大神帮忙看一下，谢谢！
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能量不收敛
我在用HSE06杂化泛函计算8个原子的si，其中一个被Fe替代时，结构优化不收敛，而且能量为正值，请求算过的高手指点迷津，谢谢。
System = Si and Fe
LHFCALC= .TRUE.& &; HFSCREEN=0.2
PRECFOCK=A
ALGO=Damped& &
# IALGO=48
ISTART=1& &; ICHARG=2
EDIFF=1E-5& &; EDIFFG= -0.001&&
ISMEAR=0&&; SIGMA=0.1
LWAVE= .F.&&
# LCHARG=.F.
MAGMOM=7*1&&1*4
Si and Fe& && && && && && && && && && &
& &1.00& &&&
& &&&5.9997& & 0.0000& & 0.0000
& &&&0.0000& & 5.9997& & 0.0000
& &&&0.0000& & 0.0000& & 5.9997
Selective dynamics
&&0.8&&0.4798& &T& &T& &T
&&0.2&&0.5202& &T& &T& &T
&&0.8&&0.5202& &T& &T& &T
&&0.2&&0.4798& &T& &T& &T
&&0.0&&0.0000& &T& &T& &T
&&0.0&&0.0000& &T& &T& &T
&&0.0&&0.0000& &T& &T& &T
&&0.0&&0.0000& &T& &T& &T
Monkhorst Pack
输出点子步能量：
free energy& & TOTEN&&=& && & -50. eV
&&free energy& & TOTEN&&=& && & 103. eV
&&free energy& & TOTEN&&=& && & 182. eV
&&free energy& & TOTEN&&=& && & 362. eV
&&free energy& & TOTEN&&=& && & 275. eV
&&free energy& & TOTEN&&=& && &&&58. eV
&&free energy& & TOTEN&&=& && & 233. eV
&&free energy& & TOTEN&&=& && & 171. eV
&&free energy& & TOTEN&&=& && & 323. eV
&&free energy& & TOTEN&&=& && & 268. eV
&&free energy& & TOTEN&&=& && &&&79. eV
&&free energy& & TOTEN&&=& && & 209. eV
&&free energy& & TOTEN&&=& && & 171. eV
&&free energy& & TOTEN&&=& && & 280. eV
&&free energy& & TOTEN&&=& && & 169. eV
&&free energy& & TOTEN&&=& && & 211. eV
&&free energy& & TOTEN&&=& && & 138. eV
&&free energy& & TOTEN&&=& && & 204. eV
&&free energy& & TOTEN&&=& && & 168. eV
&&free energy& & TOTEN&&=& && & 259. eV
&&free energy& & TOTEN&&=& && &&&-2. eV
&&free energy& & TOTEN&&=& && & 224. eV
&&free energy& & TOTEN&&=& && & 255. eV
&&free energy& & TOTEN&&=& && & 249. eV
&&free energy& & TOTEN&&=& && &&&-6. eV
&&free energy& & TOTEN&&=& && & 219. eV
&&free energy& & TOTEN&&=& && & 209. eV
&&free energy& & TOTEN&&=& && & 268. eV
&&free energy& & TOTEN&&=& && &&&-7. eV
&&free energy& & TOTEN&&=& && & 223. eV
当一个离子步结束后出现报错如下：
LAPACK: Routine ZPOTRF failed!& && && & 32
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
并终止计算，不知是什么原因，望高手指教，谢谢！
是的，优化前是做了DFT计算。
1、确认VASP是否编译好了？以前有没有正确计算过不是杂化泛函的算例？
2、确认自己安装的是5.2，而不是4.6？4.6没有HSE06功能；
3、确认赝势选对了？是不是按顺序的？
4、确认我是不是为了那2个金币来灌水的？:D下次求助帖，手动发放好一点。遇到事情自己先琢磨。
是5.2，用4.6优化没问题,不久前我用hse06对两个si原子做静态计算是能收敛的。
running on& & 8 nodes
distr:&&one band on& & 1 nodes,& & 8 groups
vasp.5.2.8 07Jul10 complex
POSCAR found type information on POSCAR&&Si Fe
POSCAR found :&&2 types and& & 8 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(& && && &&&1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & ort
& && && &N& &&&E& && && && && && && &dE& && && && &rms(c)
& &ROT:&&1&&-0.E+02& &-0.52049E+02& & 0.223E+00
& &ROT:&&2&&-0.E+02& &-0.22723E+00& & 0.524E+00
& &ROT:&&3&&-0.E+02& &-0.12889E+01& & 0.139E+01
& &ROT:&&4&&-0.E+02& &-0.80357E+01& & 0.287E+01
& &ROT:&&5&&-0.E+02& &-0.29521E+02& & 0.309E+01
& &ROT:&&6&&-0.E+02& & 0.27213E+02& & 0.341E+01
& &ROT:&&7&&-0.E+03& &-0.39211E+02& & 0.316E+01
& &ROT:&&8&&-0.E+02& & 0.44889E+02& & 0.275E+01
& &ROT:&&9&&-0.E+02& &-0.24425E+02& & 0.314E+01
& &ROT: 10&&-0.E+02& & 0.14373E+02& & 0.382E+01
& &ROT: 11&&-0.E+03& &-0.46118E+02& & 0.321E+01
& &ROT: 12&&-0.E+02& & 0.59646E+02& & 0.208E+01
& &ROT: 13&&-0.E+02& &-0.12899E+02& & 0.283E+01
& &ROT: 14&&-0.E+02& &-0.89782E+01& & 0.423E+01
& &ROT: 15&&-0.E+03& &-0.47077E+02& & 0.325E+01
& &ROT: 16&&-0.E+02& & 0.70701E+02& & 0.153E+01
& &ROT: 17&&-0.E+02& &-0.54361E+01& & 0.226E+01
& &ROT: 18&&-0.E+02& &-0.16306E+02& & 0.411E+01
& &ROT: 19&&-0.E+03& &-0.47097E+02& & 0.322E+01
& &ROT: 20&&-0.E+02& & 0.68557E+02& & 0.161E+01
& &ROT: 21&&-0.E+02& &-0.69312E+01& & 0.241E+01
& &ROT: 22&&-0.E+02& &-0.16170E+02& & 0.419E+01
& &ROT: 23&&-0.E+03& &-0.46775E+02& & 0.324E+01
& &ROT: 24&&-0.E+02& & 0.70086E+02& & 0.154E+01
& &ROT: 25&&-0.E+02& &-0.59425E+01& & 0.230E+01
& &ROT: 26&&-0.E+02& &-0.16387E+02& & 0.414E+01
& &ROT: 27&&-0.E+03& &-0.47008E+02& & 0.323E+01
& &ROT: 28&&-0.E+02& & 0.69224E+02& & 0.157E+01
& &ROT: 29&&-0.E+02& &-0.65013E+01& & 0.236E+01
& &ROT: 30&&-0.E+02& &-0.16319E+02& & 0.417E+01
& &ROT: 31&&-0.E+03& &-0.46878E+02& & 0.323E+01
& &ROT: 32&&-0.E+02& & 0.69772E+02& & 0.155E+01
& &ROT: 33&&-0.E+02& &-0.61462E+01& & 0.233E+01
& &ROT: 34&&-0.E+02& &-0.16380E+02& & 0.415E+01
& &ROT: 35&&-0.E+03& &-0.46962E+02& & 0.323E+01
& &ROT: 36&&-0.E+02& & 0.69445E+02& & 0.156E+01
& &ROT: 37&&-0.E+02& &-0.63581E+01& & 0.235E+01
& &ROT: 38&&-0.E+02& &-0.16350E+02& & 0.416E+01
& &ROT: 39&&-0.E+03& &-0.46912E+02& & 0.323E+01
& &ROT: 40&&-0.E+02& & 0.69648E+02& & 0.156E+01
& &ROT: 41&&-0.E+02& &-0.62264E+01& & 0.233E+01
& &ROT: 42&&-0.E+02& &-0.16371E+02& & 0.416E+01
& &ROT: 43&&-0.E+03& &-0.46943E+02& & 0.323E+01
& &ROT: 44&&-0.E+02& & 0.69525E+02& & 0.156E+01
& &ROT: 45&&-0.E+02& &-0.63063E+01& & 0.234E+01
& &ROT: 46&&-0.E+02& &-0.16360E+02& & 0.416E+01
& &ROT: 47&&-0.E+03& &-0.46924E+02& & 0.323E+01
& &ROT: 48&&-0.E+02& & 0.69600E+02& & 0.156E+01
& &ROT: 49&&-0.E+02& &-0.62571E+01& & 0.234E+01
& &ROT: 50&&-0.E+02& &-0.16367E+02& & 0.416E+01
& &ROT: 51&&-0.E+03& &-0.46936E+02& & 0.323E+01
& &ROT: 52&&-0.E+02& & 0.69554E+02& & 0.156E+01
& &ROT: 53&&-0.E+02& &-0.62871E+01& & 0.234E+01
& &ROT: 54&&-0.E+02& &-0.16363E+02& & 0.416E+01
& &ROT: 55&&-0.E+03& &-0.46929E+02& & 0.323E+01
& &ROT: 56&&-0.E+02& & 0.69583E+02& & 0.156E+01
& &ROT: 57&&-0.E+02& &-0.62687E+01& & 0.234E+01
& &ROT: 58&&-0.E+02& &-0.16365E+02& & 0.416E+01
& &ROT: 59&&-0.E+03& &-0.46933E+02& & 0.323E+01
& &ROT: 60&&-0.E+02& & 0.69565E+02& & 0.156E+01
gam= 0.000 g(H,U,f)=&&0.219E+00-0.409E+00 0.718E-01 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA:& &1& & -0.E+02& &-0.50059E+02& & 0.420&&-0.118E+00 0.000E+00
& && && &N& &&&E& && && && && && && &dE& && && && &rms(c)
& &ROT:&&1&&-0.E+03& & 0.87708E+01& & 0.321E+01
& &ROT:&&2&&-0.E+02& & 0.59168E+02& & 0.230E+01
& &ROT:&&3&&-0.E+02& &-0.14654E+02& & 0.287E+01
& &ROT:&&4&&-0.E+02& &-0.48282E+01& & 0.411E+01
& &ROT:&&5&&-0.E+03& &-0.44686E+02& & 0.321E+01
& &ROT:&&6&&-0.E+02& & 0.65708E+02& & 0.183E+01
& &ROT:&&7&&-0.E+02& &-0.80834E+01& & 0.261E+01
& &ROT:&&8&&-0.E+02& &-0.13676E+02& & 0.412E+01
& &ROT:&&9&&-0.E+03& &-0.44476E+02& & 0.321E+01
& &ROT: 10&&-0.E+02& & 0.66318E+02& & 0.179E+01
& &ROT: 11&&-0.E+02& &-0.77427E+01& & 0.258E+01
& &ROT: 12&&-0.E+02& &-0.13945E+02& & 0.411E+01
& &ROT: 13&&-0.E+03& &-0.44494E+02& & 0.321E+01
& &ROT: 14&&-0.E+02& & 0.66155E+02& & 0.180E+01
& &ROT: 15&&-0.E+02& &-0.78495E+01& & 0.259E+01
& &ROT: 16&&-0.E+02& &-0.13871E+02& & 0.411E+01
& &ROT: 17&&-0.E+03& &-0.44500E+02& & 0.321E+01
& &ROT: 18&&-0.E+02& & 0.66233E+02& & 0.179E+01
& &ROT: 19&&-0.E+02& &-0.78031E+01& & 0.259E+01
& &ROT: 20&&-0.E+02& &-0.13905E+02& & 0.411E+01
& &ROT: 21&&-0.E+03& &-0.44500E+02& & 0.321E+01
& &ROT: 22&&-0.E+02& & 0.66204E+02& & 0.180E+01
& &ROT: 23&&-0.E+02& &-0.78210E+01& & 0.259E+01
& &ROT: 24&&-0.E+02& &-0.13892E+02& & 0.411E+01
& &ROT: 25&&-0.E+03& &-0.44500E+02& & 0.321E+01
& &ROT: 26&&-0.E+02& & 0.66216E+02& & 0.179E+01
& &ROT: 27&&-0.E+02& &-0.78137E+01& & 0.259E+01
& &ROT: 28&&-0.E+02& &-0.13898E+02& & 0.411E+01
& &ROT: 29&&-0.E+03& &-0.44500E+02& & 0.321E+01
& &ROT: 30&&-0.E+02& & 0.66211E+02& & 0.179E+01
& &ROT: 31&&-0.E+02& &-0.78166E+01& & 0.259E+01
& &ROT: 32&&-0.E+02& &-0.13896E+02& & 0.411E+01
& &ROT: 33&&-0.E+03& &-0.44500E+02& & 0.321E+01
& &ROT: 34&&-0.E+02& & 0.66213E+02& & 0.179E+01
& &ROT: 35&&-0.E+02& &-0.78155E+01& & 0.259E+01
& &ROT: 36&&-0.E+02& &-0.13896E+02& & 0.411E+01
& &ROT: 37&&-0.E+03& &-0.44500E+02& & 0.321E+01
& &ROT: 38&&-0.E+02& & 0.66212E+02& & 0.179E+01
& &ROT: 39&&-0.E+02& &-0.78159E+01& & 0.259E+01
& &ROT: 40&&-0.E+02& &-0.13896E+02& & 0.411E+01
& &ROT: 41&&-0.E+03& &-0.44500E+02& & 0.321E+01
& &ROT: 42&&-0.E+02& & 0.66212E+02& & 0.179E+01
& &ROT: 43&&-0.E+02& &-0.78157E+01& & 0.259E+01
& &ROT: 44&&-0.E+02& &-0.13896E+02& & 0.411E+01
& &ROT: 45&&-0.E+03& &-0.44500E+02& & 0.321E+01
& &ROT: 46&&-0.E+02& & 0.66212E+02& & 0.179E+01
& &ROT: 47&&-0.E+02& &-0.78158E+01& & 0.259E+01
& &ROT: 48&&-0.E+02& &-0.13896E+02& & 0.411E+01
& &ROT: 49&&-0.E+03& &-0.44500E+02& & 0.321E+01
& &ROT: 50&&-0.E+02& & 0.66212E+02& & 0.179E+01
& &ROT: 51&&-0.E+02& &-0.78158E+01& & 0.259E+01
& &ROT: 52&&-0.E+02& &-0.13896E+02& & 0.411E+01
& &ROT: 53&&-0.E+03& &-0.44500E+02& & 0.321E+01
& &ROT: 54&&-0.E+02& & 0.66212E+02& & 0.179E+01
& &ROT: 55&&-0.E+02& &-0.78158E+01& & 0.259E+01
& &ROT: 56&&-0.E+02& &-0.13896E+02& & 0.411E+01
& &ROT: 57&&-0.E+03& &-0.44500E+02& & 0.321E+01
& &ROT: 58&&-0.E+02& & 0.66212E+02& & 0.179E+01
& &ROT: 59&&-0.E+02& &-0.78158E+01& & 0.259E+01
& &ROT: 60&&-0.E+02& &-0.13896E+02& & 0.411E+01
gam= 0.382 g(H,U,f)=&&0.282E+02-0.136E+03-0.729E+01 ort(H,U,f) = 0.100E+00-0.291E+02-0.711E+00
DMP:& &2& & -0.E+02& & 0.73345E+01& & 0.520&&-0.115E+03-0.297E+02
& && && &N& &&&E& && && && && && && &dE& && && && &rms(c)
& &ROT:&&1&&-0.E+03& &-0.62781E+03& & 0.724E+01
& &ROT:&&2&&-0.E+03& & 0.48867E+03& & 0.465E+01
& &ROT:&&3&&-0.E+02& & 0.13944E+03& & 0.379E+01
下面是以前计算两个si原子的report：
running on& & 1 nodes
distr:&&one band on& & 1 nodes,& & 1 groups
vasp.5.2.8 07Jul10 complex
POSCAR found :&&1 types and& & 2 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(& && && &&&1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & ort
& && && &N& &&&E& && && && && && && &dE& && && && &rms(c)
& &ROT:&&1&&-0.E+02& &-0.12657E+02& & 0.116E-01
& &ROT:&&2&&-0.E+02& & 0.56070E-03& & 0.707E-02
& &ROT:&&3&&-0.E+02& & 0.21177E-03& & 0.431E-02
& &ROT:&&4&&-0.E+02& & 0.80009E-04& & 0.264E-02
& &ROT:&&5&&-0.E+02& & 0.30382E-04& & 0.162E-02
& &ROT:&&6&&-0.E+02& & 0.11536E-04& & 0.993E-03
& &ROT:&&7&&-0.E+02& & 0.44237E-05& & 0.613E-03
gam= 0.000 g(H,U,f)=&&0.341E-01 0.498E-01 0.200E-02 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA:& &1& & -0.E+02& &-0.12596E+02& &-0.34368E-01& &448& &0.859E-01 0.000E+00
& && && &N& &&&E& && && && && && && &dE& && && && &rms(c)
& &ROT:&&1&&-0.E+02& &-0.12575E-01& & 0.592E-02
& &ROT:&&2&&-0.E+02& & 0.10666E-03& & 0.372E-02
& &ROT:&&3&&-0.E+02& & 0.42170E-04& & 0.234E-02
& &ROT:&&4&&-0.E+02& & 0.17501E-04& & 0.147E-02
& &ROT:&&5&&-0.E+02& & 0.66002E-05& & 0.924E-03
gam= 0.382 g(H,U,f)=&&0.146E-01 0.582E-02 0.704E-05 ort(H,U,f) = 0.221E-01 0.144E-01 0.193E-04
DMP:& &2& & -0.E+02& &-0.23590E-01& &-0.13766E-01& &448& &0.204E-01 0.366E-01
& && && &N& &&&E& && && && && && && &dE& && && && &rms(c)
& &ROT:&&1&&-0.E+02& &-0.67040E-02& & 0.594E-02
& &ROT:&&2&&-0.E+02& & 0.10882E-03& & 0.373E-02
& &ROT:&&3&&-0.E+02& & 0.42454E-04& & 0.234E-02
& &ROT:&&4&&-0.E+02& & 0.16662E-04& & 0.147E-02
& &ROT:&&5&&-0.E+02& & 0.68753E-05& & 0.926E-03
gam= 0.382 g(H,U,f)=&&0.331E-02 0.176E-03 0.129E-07 ort(H,U,f) = 0.105E-01-0.125E-02-0.904E-07
DMP:& &3& & -0.E+02& &-0.85615E-02& &-0.28070E-02& &448& &0.348E-02 0.926E-02
& && && &N& &&&E& && && && && && && &dE& && && && &rms(c)
& &ROT:&&1&&-0.E+02& &-0.16325E-02& & 0.369E-02
& &ROT:&&2&&-0.E+02& & 0.37344E-04& & 0.231E-02
& &ROT:&&3&&-0.E+02& & 0.14861E-04& & 0.144E-02
& &ROT:&&4&&-0.E+02& & 0.55819E-05& & 0.905E-03
gam= 0.382 g(H,U,f)=&&0.767E-03 0.104E-02 0.185E-07 ort(H,U,f) = 0.230E-02-0.123E-02-0.157E-07
DMP:& &4& & -0.E+02& &-0.16193E-02& &-0.88766E-03& &448& &0.181E-02 0.108E-02
& && && &N& &&&E& && && && && && && &dE& && && && &rms(c)
& &ROT:&&1&&-0.E+02& &-0.28998E-03& & 0.172E-02
& &ROT:&&2&&-0.E+02& & 0.52981E-05& & 0.107E-02
gam= 0.382 g(H,U,f)=&&0.346E-03 0.427E-03 0.120E-07 ort(H,U,f) = 0.377E-03 0.353E-03 0.156E-07
DMP:& &5& & -0.E+02& &-0.59249E-03& &-0.42077E-03& &448& &0.773E-03 0.730E-03
& && && &N& &&&E& && && && && && && &dE& && && && &rms(c)
& &ROT:&&1&&-0.E+02& &-0.11556E-03& & 0.747E-03
& &ROT:&&2&&-0.E+02& & 0.45897E-06& & 0.453E-03
gam= 0.382 g(H,U,f)=&&0.187E-03 0.190E-04 0.664E-11 ort(H,U,f) = 0.170E-03 0.923E-04 0.143E-08
DMP:& &6& & -0.E+02& &-0.26567E-03& &-0.12240E-03& &448& &0.206E-03 0.262E-03
& && && &N& &&&E& && && && && && && &dE& && && && &rms(c)
& &ROT:&&1&&-0.E+02& &-0.92784E-04& & 0.488E-03
& &ROT:&&2&&-0.E+02& & 0.33452E-06& & 0.296E-03
gam= 0.382 g(H,U,f)=&&0.878E-04 0.303E-04 0.499E-08 ort(H,U,f) = 0.121E-03-0.637E-04-0.818E-08
DMP:& &7& & -0.E+02& &-0.73522E-04& &-0.55946E-04& &448& &0.118E-03 0.569E-04
& &1 F= -. E0= -.&&d E =-.
writing wavefunctions
试试加入混合参数。
你好，请问你用杂化算能量不收敛的问题解决了吗？如何解决的啊?我遇到一样的问题了
，被困住了。
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