-
对
3QL-
Bi2Se3
,
5QL-
Bi2Se3
,
3QL-
Bi2Te3
,
5QL-Bi2Te3
四个体系进行测试,设置以下
7
种
情况
:
1
(
3QL-SB
3QL-TB
1-4
已验证)
SYSTEM=Bi2Se3relax
ENCUT=340
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
#ELECTRONIC PARAMETERS
NELM=200
NELMIN=2
EDIFF=1E-6
IALGO=48
#Atom location potimization
IBRION=2
NSW=200
EDIFFG=-0.01
ISIF=4
PREC=Accurate
LREAL=.TRUE.
NPAR=1
AMIN=0.01
LCHARG=.F.
LWA
VE=.F.
SYSTEM=Bi2Se3scf
ENCUT=340
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
#ELECTRONIC PARAMETERS
NELM=200
NELMIN=2
IALGO=48
EDIFF=1E-6
LELF=.F.
PREC=A
LREAL=.TRUE.
LCHARG=.T.
LWA
VE=.F.
NPAR=1
LORBIT=11
AMIN=0.01
ISPIN=2
LSORBIT=.TRUE.
SYSTEM=Bi2Se3bands
ENCUT=340
ISTART=0
ICHARG=11
ISMEAR=0
SIGMA=0.01
#ELECTRONIC PARAMETERS
NELM=200
NELMIN=2
EDIFF=1E-6
LELF=.F.
PREC=A
IALGO=48
LREAL=.True.
NPAR=1
LORBIT=11
AMIN=0.01
LCHARG=.F.
LWA
VE=.F.
LSORBIN=.TRUE.
ISYM=0
GGA_COMPAT=.FALSE
.
结果:
logrelax
Internal
内部的、内在的
ERROR RSPHER:running out of
buffer
缓冲
0
0
13
1
0
nonlr.F:Out of buffer
RSPHER
.....
ran an NPAR
optimisation
最优
test and found that if NCPU is too high
and NPAR too low the job will quit with ERROR
RSPHER. On
the other hand if NCPU is
too low and NPAR too high the job will hang during
iterations
迭代次数
and cease to
停止
write any output.
There is
an optimum value of NCPU/NPAR which can be
determined by running a series of 1 or 2 hour jobs
with
NPAR=1,2,4,8,16,32
for
a given number of CPUs. NPAR must always be a
factor
因子
of NCPU
and I believe optimum is usually close to
NCPU/16,
although this is
probably cluster
集群
dependant
相关、依赖
and possibly also dependant on the type
of calculation being performed.
得到的
CONTCAR
是空文件:说明结构优化部分出现了问题。
Logscf
running on
32 total cores
distrk:
each
k-point on
32
cores,
1 groups
distr:
one band on
32 cores,
1 groups
using
from now: INCAR
vasp.5.3.3 18Dez12
(build May 19 2015 15:36:57) complex
Logbands
...
vasp.5.3.3 18Dez12 (build May 19 2015
15:36:57) complex
POSCAR found :
0 types and
0 ions
对策
1
:
修改
KPOINTS
测试
771
881
991
10101
11111
对策<
/p>
2
:修改
NPAR=1
< br>,测试
NPAR=1,2,3,4,5,6
验证结果:
修改
NPAR=2
,
NPAR=4
计算
都没有出错,但算出来能带结构与文献不符,如下图所示(左我右文):
在此基础上,调整其他参数,得到正确的结果。
分别设置
NPAR=4
(或
2
),设置
KPOINTS
6
7
8
9
10
11
12
13
14
15
比较计算结果。由于在高能区域
能带出现
不平滑的情况,
所以,
算能带
时,
加大
K
点数,
从
31
,
加到
51
。
如果还不行,
则做一个逐步
加大
K
点的运算。
并考虑设置
NBANDS
参数。但据目前算出来的
K
点为
9,10,11
情况下的能带如上左图所
示差别不大。再考虑修改其他参数。
2
SYSTEM=Bi2Se3relax
ENCUT=340
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
#ELECTRONIC PARAMETERS
NELM=200
NELMIN=2
EDIFF=1E-6
ALGO=Fast
#Atom location potimization
IBRION=2
NSW=200
EDIFFG=-0.01
ISIF=4
PREC=Accurate
LREAL=.FALSE.
NPAR=1
AMIN=0.01
LCHARG=.F.
LWA
VE=.F.
SYSTEM=Bi2Se3scf
ENCUT=340
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.1
#ELECTRONIC PARAMETERS
NELM=200
NELMIN=2
ALGO=Fast
EDIFF=1E-6
LELF=.F.
PREC=A
LREAL=.False.
LCHARG=.T.
LWA
VE=.F.
NPAR=1
LORBIT=11
AMIN=0.01
ISPIN=2
LSORBIT=.TRUE.
SYSTEM=Bi2Se3bands
ENCUT=340
ISTART=0
ICHARG=11
ISMEAR=0
SIGMA=0.01
#ELECTRONIC PARAMETERS
NELM=200
NELMIN=2
EDIFF=1E-6
LELF=.F.
PREC=A
ALGO=Fast
LREAL=.False.
NPAR=1
LORBIT=11
AMIN=0.01
LCHARG=.F.
LWA
VE=.F.
LSORBIN=.TRUE.
ISYM=0
GGA_COMPAT=.FALSE.
结果:
Logrelax:
WARNING: Sub-Space-Matrix is not
hermitian in DA
V
4
-4.6812E-002
有时,
V
ASP
在电子自洽计算的中间步骤中会出现如下的错误
WARNING:
DENTET:
can't reach specified precision
Number of Electrons is NELECT =
196.7
RMM:
7
-0.461353114525E+03
0.15540E+03
-0.29356E+02
6562
0.456E+01BRMI
X:
very serious problems the old and the
new charge density differ old charge
density
:
195.99999 new
196.01370
0.758E+01
出现此警告
(DENTET)
的原因是因为无法
通过
tetrahedron
方法得到足够精确的费米能级。<
/p>
也就是将态密度积分到费米面的电子数
和体系的价电子数目不一致
。可以尝试采用以下方法得以解决此问题:
a)
选择另一种布里渊区内的积分方法
(
改变
ISMEAR)
V
ASP
计算中
Sub-Space-Matrix is not hermitian
in DA
V
的错误
我在计算界面体系时候,其他计算条件不变,仅改变了一些
k
< br>格点数,就一直提示如下的错误:
DA
V: 13 -0.242323773333E+03 0.98155E+02
-0.87140E+01 48832 0.949E+01BRMIX:
very
serious problems the old and the new
charge density differ old charge
density:
252.00012 new 252.29979
0.809E+01
WARNING:
Sub-Space-Matrix is not hermitian
in DA
V 9
0.13352
.....
解决办法只需调整
AMIX,
BMIX
的值,把他们设置小一些。
【
Mixing
方法:
IMIX=type of
mixing
混合、混频,
AMIX=linear mixing
parameter
,
AMIN=minimal mixing parameter,
BMIX=cutoff wave vector for
Kerker mixing scheme,
AMIX_MAG=linear
mixing parameter for magnetization,
BMIX_MAG=cutoff wave vector for Kerker
mixing scheme for mag, WC=weight factor for each
step in Broyden mixing scheme,
INIMIX=type of initial for each step in
Broyden mixing scheme,
MIXPRE=type of preconditioning in
Broyden mixing scheme,
MAXMIX=maximum
number steps stored in Broyden mixer.
一
般采用其默认值,除非在电子迭代难以收敛的情况,才手动设置
AMIX
和
BMIX
等参数值。
】
对策:
grep AMIX OUTCAR
AMIX
=
0.40;
BMIX
=
1.00
AMIX_MAG =
1.60;
BMIX_MAG =
1.00
initial
mixing is a Kerker type mixing with AMIX =
0.4000 and BMIX =
1.0000
设置:
AMIX=0.01
、
0.1
、
0.2
、
0.3
、
0.4
,
BMIX=0.0001
、
0.001
、
0.01
、
0.1
、
1
1
)设置
AMIX=0.01
、
BMIX=0.0001
的情况:
grep AMIX OUTCAR
AMIX
=
0.01;
BMIX
=
0.00
AMIX_MAG =
0.04;
BMIX_MAG =
0.00
initial mixing is a Kerker type mixing
with AMIX =
0.0100 and BMIX
=
0.0001
说明初始值
AMIX =0.0100 and BMIX
=0.0001
,最后变成了
AMIX = 0.01;
BMIX = 0.00
。
计算过程没有错误,计算得到的能带图如下:
2
)设置
A
MIX=0.1
、
BMIX=0.001
的情况:
grep AMIX OUTCAR
AMIX
=
0.10;
BMIX
=
0.00
AMIX_MAG =
0.40;
BMIX_MAG =
0.00
initial mixing is a Kerker
type mixing with AMIX =
0.1000 and BMIX =
0.0010
初始值:
AMIX =
0.1000 and BMIX = 0.0010
,最后
AMIX = 0.10;
BMIX
= 0.00
(和第一种情况一样)
3
)设置
AMIX=0.2
、
BMIX=0.001
的情况:
grep AMIX OUTCAR
AMIX
=
0.20;
BMIX
=
0.01
AMIX_MAG =
0.80;
BMIX_MAG =
0.01
initial mixing is a Kerker
type mixing with AMIX =
0.2000 and BMIX =
0.0100
收敛值等于初始值
.
计算无误,能带图如下:
4
)设置
AMIX=0.3
、
BMIX=0.1
的情况:
grep AMIX OUTCAR
AMIX
=
0.30;
BMIX
=
0.10
AMIX_MAG =
1.20;
BMIX_MAG =
0.10
initial mixing is a Kerker
type mixing with AMIX =
0.3000 and BMIX =
0.1000
收敛值等于初始值。
计算过程无误,能带图如下:
p>
5
)设置
AMIX=0.4
的情况:
grep AMIX
OUTCAR
AMIX
=
0.40;
BMIX
=
1.00
AMIX_MAG =
1.60;
BMIX_MAG =
1.00
initial mixing is a Kerker
type mixing with AMIX =
0.4000 and BMIX =
1.0000
初始设置:
AMIX
= 0.40
,
BMIX
默认等于
p>
1.0
。
收敛值等于初始值。
计算过程中,静
态
log
出现警告:
W
ARNING in EDDRMM: call to ZHEGV failed,
returncode =
6
3
**
,有计算结果。
能带图如下:
6
)设置
AMIX=0.02
的情
况:
grep AMIX OUTCAR
AMIX
=
0.02;
BMIX
=
1.00
AMIX_MAG =
0.08;
BMIX_MAG =
1.00
initial mixing is a Kerker
type mixing with AMIX =
0.0200 and BMIX =
1.0000
初始设置:
AMIX
= 0.02
,
BMIX
默认等于
p>
1.0
。
收敛值等于初始值。
计算过程无误,能带图如下所示:
以上几种情况对比,此参数对能带的影响不大,之后情况不再作图,仅检查数据。
7
)设置
AMIX
=0.1
的情况:
-
-
-
-
-
-
-
-
-
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